smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)Cc2ccccc2)cc1 1163794 LHVDGSYDOMFSIG-UHFFFAOYSA-N 430.476 4.103 0 50 IIAA Cc1ccc(CNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 1173572 SVEXWDKHHIUFCO-UHFFFAOYSA-N 442.968 4.469 0 50 IIAA O=C(CCCN1C(=O)[C@H](c2ccccc2)Oc2cccnc21)NCCc1ccc(Cl)cc1 9114901 WMSNUSJZSVMRML-QHCPKHFHSA-N 449.938 4.341 0 50 IIAA O=C(c1cnsn1)N(Cc1cccc(OCCc2cccs2)c1)C[C@H]1CCCO1 11813950 LCDRMEFCOCCEPI-GOSISDBHSA-N 429.567 4.043 0 50 IIAA COc1ccccc1-c1ccnc(-n2ncc(C(=O)NCCc3cccs3)c2C2CC2)n1 11997564 RTUVSGKPWAARFG-UHFFFAOYSA-N 445.548 4.249 0 50 IIAA O=C(CC[C@@]1(Cc2cccs2)CCC(=O)N1)NCc1csc(-c2ccccc2)n1 12149406 VRCWOXCPEJPNNL-QFIPXVFZSA-N 425.579 4.160 0 50 IIAA CCOC(=O)[C@@]1(CCOc2ccccc2)CCCN(C(=O)CCC(=O)c2ccccc2)C1 12570462 GQRCQJROOVFXOT-AREMUKBSSA-N 437.536 4.291 0 50 IIAA CC(=O)c1ccc(N2CCN(C(=O)c3cc(C)nc4onc(-c5ccccc5)c34)CC2)cc1 13641743 UOQDWWMNUPMVJN-UHFFFAOYSA-N 440.503 4.363 0 50 IIAA COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(C/C=C/c1ccccc1)CC2 14754090 ZWJYZTPFOMBFAP-RIYZIHGNSA-N 447.579 4.035 0 50 IIAA C[C@H](CCn1cccn1)N1CCC2(CC1)C[C@@H]2C(=O)NCC1(c2ccccc2)CCCC1 15070390 ZDTGLPQVDIKEPC-ISKFKSNPSA-N 434.628 4.392 0 50 IIAA Cc1cc(C)c(CN2CCc3nnc([C@H](CC(C)C)NC(=O)c4ccco4)n3CC2)cc1C 20453656 CVDBIRJRVMBSAK-QFIPXVFZSA-N 449.599 4.372 0 50 IIAA O=C(c1nc2sccn2c1CN1CCC[C@@H](c2nc3ccccc3o2)C1)N1CCCC1 20776017 NOUSONOWJGVTFI-MRXNPFEDSA-N 435.553 4.153 0 50 IIAA Cc1cc2nc(N3CCC(C(=O)NC[C@@H]4OCCc5ccccc54)CC3)nc(C)c2cc1C 299790442 CESYABTWYWNIAA-VWLOTQADSA-N 444.579 4.202 0 50 IIAA CC[C@@H](C)[C@H](NC(=O)c1cc(=O)c(OCc2ccccc2)c[nH]1)c1nc2ccccc2[nH]1 888090350 UDLMKTYYDRSGOS-MWTRTKDXSA-N 430.508 4.347 0 50 IIAA Cc1sc2nc(-c3cccnc3)nc(N(C)Cc3ccc(S(C)(=O)=O)cc3)c2c1C 1875260056 LKHFHRUWANGQNR-UHFFFAOYSA-N 438.578 4.410 0 50 IIAA Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4c(C)nn(C)c4C)cc3N2)cc1 884690 WNQKLADTAQMWPJ-IEBWSBKVSA-N 446.477 4.132 0 50 IIAA COC(=O)C1=CN(CCc2ccc(OC)cc2)C=C(C(=O)OC)C1c1cc(C)ccc1C 1117587 IZUATGWYMXVTTJ-UHFFFAOYSA-N 435.520 4.068 0 50 IIAA CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1 2987087 KLTHAYQOIQHBMY-UHFFFAOYSA-N 447.988 4.482 0 50 IIAA O=c1oc(-c2cccc(Br)c2)nc2ccc(I)cc12 9720830 SILBQGFTXLJEGU-UHFFFAOYSA-N 428.023 4.222 0 50 IIAA CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)Cn3ccnc3)cc12 9730893 JZTROYPUBYNBEW-FQEVSTJZSA-N 433.508 4.060 0 50 IIAA C[C@@H](c1ccc2c(c1)OCCO2)N(C)C(=O)c1cc(COc2cccc3cccnc23)on1 11770792 VBYCNRBRWDIXGQ-INIZCTEOSA-N 445.475 4.406 0 50 IIAA O=C(NC[C@H]1CCC2(CCN(C(=O)/C=C/c3cccc(F)c3F)CC2)O1)C1CCCCC1 12157621 KHSMLGXWYOAHAV-SQUSKLHYSA-N 446.538 4.215 0 50 IIAA C[C@@H](CCc1ccc(O)cc1)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(c2ccccc2)CC1 14988971 XGANWPVBDRBNTQ-NVQXNPDNSA-N 447.623 4.164 0 50 IIAA COc1ccccc1NC(=O)c1c(NC(=O)C[C@H](C)CC(=O)O)sc2c1CCCC2 17097015 WRVGVJGBOGNYAV-ZDUSSCGKSA-N 430.526 4.327 0 50 IIAA COc1cccc(-c2cc(C(F)(F)F)nc(N3CCN(Cc4ccccc4)CC3)n2)c1 19894410 CAROIFDLLATSIP-UHFFFAOYSA-N 428.458 4.493 0 50 IIAA COc1ccccc1[C@@H](NC(=O)OC(C)(C)C)c1noc([C@H](c2ccccc2)N(C)C)n1 225631408 SIYCBEFRTULGTL-UXHICEINSA-N 438.528 4.343 0 50 IIAA Cc1c(Cl)cccc1NC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 245255850 LXTFVQUUZFUHJM-NEEVBFIGSA-N 432.907 4.458 0 50 IIAA Cc1cnc(O)n1-c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1Br 410390490 DYEGCAYPRMQKHX-UHFFFAOYSA-N 442.722 4.103 0 50 IIAA Cc1cc(-c2cc(C(=O)Nc3cncnc3N(C)C)c3cnn(C(C)C)c3n2)c(C)s1 473033550 MREKYIYSQWLFSP-UHFFFAOYSA-N 435.557 4.466 0 50 IIAA O=C(N[C@H](CO)c1ccccc1)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325818310 VJSPDRMGIIZVKL-AREMUKBSSA-N 449.514 4.005 0 50 IIAA CCc1ccccc1N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2OC)CC1 1109247 ZPFCSKHUJNIJHB-UHFFFAOYSA-N 429.369 4.075 0 50 IIAA COC(=O)c1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2cccs2)N2NC=NC2=N3)cc1 2542293 KKZSZBBAUXEDID-FGZHOGPDSA-N 442.500 4.339 0 50 IIAA C[C@@H]1CCCCN1C(=O)c1ccc(COc2ccc(I)cc2)o1 2781019 KQQKIRBKVVHMTM-CYBMUJFWSA-N 425.266 4.478 0 50 IIAA O=C(NC[C@@H]1CCCO1)c1cc2nc(-c3ccc4ccccc4c3)cc(C(F)(F)F)n2n1 2804524 KSMGSEGVVOZJQB-KRWDZBQOSA-N 440.425 4.477 0 50 IIAA COc1cc(CN(C(=O)c2ccc(C)c(Cl)c2)C2CCCCC2)ccc1OCC(N)=O 2859233 AEYJPHVCLRWIOM-UHFFFAOYSA-N 444.959 4.496 0 50 IIAA COC(=O)c1ccc(CNCc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)cc1 11873177 KCGDTJLTJSZDDZ-UHFFFAOYSA-N 441.487 4.344 0 50 IIAA O=C1NC(=O)[C@@](CCCc2ccccc2)(C2CCN(Cc3ccccc3Cl)CC2)N1 12130464 NSVVVMICNJGTJN-XMMPIXPASA-N 425.960 4.153 0 50 IIAA CC(C)C(=O)N1CCN(c2ccccc2NC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC1 12381886 IELKTKVAZYPCBP-UHFFFAOYSA-N 443.975 4.441 0 50 IIAA COc1cc2cc(CNCC3(O)CCCCC3)c(=O)n(CC3CCCCC3)c2cc1OC 15068725 ONGZVVZFDKIXRT-UHFFFAOYSA-N 442.600 4.384 0 50 IIAA COc1ccc(NS(=O)(=O)c2ccc(NC(=S)N3[C@@H](C)CCC[C@H]3C)cc2)cc1 17098605 IUCRBKDKMRSVOS-IYBDPMFKSA-N 433.599 4.456 0 50 IIAA COCCNC(=O)c1ccc(OC2CCN(Cc3cccc(SC)c3)CC2)c(Cl)c1 23192532 QSTFASSCMBSUNW-UHFFFAOYSA-N 449.016 4.482 0 50 IIAA CCNC(=O)[C@@H]1C[C@H](NCc2cccc(Oc3ccccc3)c2)CN1Cc1ccccc1 39550846 VNVOXSDGGNBZLT-OZXSUGGESA-N 429.564 4.348 0 50 IIAA CC[C@@H]1CN(C(=O)[C@@H](OCC(F)(F)F)c2ccccc2)CC[C@H]1NC(=O)OC(C)(C)C 230185731 IOTNOJXHTWTMRM-NXHRZFHOSA-N 444.494 4.458 0 50 IIAA Cc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)N3CC[C@](O)(c4ccc(F)cc4)C3)c12 776990750 HMALDSZZEDQANG-RUZDIDTESA-N 438.547 4.491 0 50 IIAA Cc1nc2c(s1)CCC[C@@H]2CNC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 1875262882 BSSUYYNSTLWYNY-MRXNPFEDSA-N 431.517 4.102 0 50 IIAA Cc1c(C(=O)N2CCCC[C@H](C3CN(C(=O)Cc4cccnc4)C3)C2)[nH]c2c(C)cccc12 1875358712 GYWKLIAJWWUOEF-NRFANRHFSA-N 444.579 4.123 0 50 IIAA O=C(Nc1nnc(SCC(=O)N2CCCCC2)s1)c1ccc(Cl)c(Cl)c1 1157443 JUADIISKPSSCNT-UHFFFAOYSA-N 431.370 4.202 0 50 IIAA COc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCc4ccc(F)cc4)cc3)C2)cc1 9231937 BKFXDWBIKBLDPP-FQEVSTJZSA-N 448.494 4.083 0 50 IIAA Cc1cnc(C)c(-c2ccc(F)c3c2O[C@H](CNC(=O)c2cc4ccccc4n2C)C3)n1 11782318 VYIFXVXZWQHNMY-KRWDZBQOSA-N 430.483 4.125 0 50 IIAA CCOC(=O)[C@]1(Cc2ccccc2F)CCCN(C(=O)c2ccc(-n3ccnc3)cc2)C1 11936583 VZXIFHAWRQZKBT-VWLOTQADSA-N 435.499 4.040 0 50 IIAA CCOC(=O)[C@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2ccc3[nH]cnc3c2)C1 12306582 JMXHMMHHQNNQHH-QHCPKHFHSA-N 425.916 4.245 0 50 IIAA O=C(NCc1ccc(N2CCCC2=O)cc1)c1ccc2oc(Cc3ccccc3)nc2c1 12575932 HHZNSZDFEJSTSG-UHFFFAOYSA-N 425.488 4.475 0 50 IIAA CC(C)=CCN1CCC2(CC1)C(=O)N(CCCc1cccnc1)C(=O)N2Cc1ccccc1 14542511 RKWVRWGSLPBGLN-UHFFFAOYSA-N 446.595 4.279 0 50 IIAA CCn1nc(C)cc1C(=O)NC[C@H]1Cc2cc(-c3cnc4ccccc4c3)cc(F)c2O1 14992227 YJCHJOZOFZLHDK-HXUWFJFHSA-N 430.483 4.299 0 50 IIAA Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 239174619 QHPYVWAAEQUKGE-RPLLJCPNSA-N 434.323 4.316 0 50 IIAA C[C@]12CCC(=O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](C(=O)COC(=O)CCC(=O)O)CC[C@H]12 245310757 KLRNMIUKAXHHFS-QGTRBNODSA-N 432.557 4.192 0 50 IIAA CC1(C)Cc2c(cnn2-c2ccccc2Cl)CN(C(=O)[C@@H]2C[C@@H]3CCCCN3C2)C1 952894500 RGWUXQAFAPNORQ-MJGOQNOKSA-N 426.992 4.311 0 50 IIAA Cc1c(C(=O)Nc2ccccc2CC(=O)O)sc(Br)c1Br 2325877182 LPDJAGHBWYBSHO-UHFFFAOYSA-N 433.121 4.461 0 50 IIAA Cn1c(C(=O)N2CCC[C@@]23CCCN(CCc2ccccc2)C3=O)cc2cc(F)ccc21 2356135508 HOIHVVBNIZBZCK-AREMUKBSSA-N 433.527 4.157 0 50 IIAA COc1cc(C(=O)Nc2ccc(I)cc2Cl)cc(OC)c1OC 1218458 BKVYCOVUIOROAH-UHFFFAOYSA-N 447.656 4.223 0 50 IIAA NC(=O)c1c(NC(=S)NC(=O)Cc2ccc(Cl)cc2)sc2c1CCCCCC2 4177314 PQDBAQSSQSTMSY-UHFFFAOYSA-N 436.002 4.215 0 50 IIAA O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)c1ccccc1)Oc1ccccc1 8856629 MIRNYLOKOYHRFD-QHCPKHFHSA-N 442.471 4.294 0 50 IIAA biogenic COc1ccccc1CCN1CCC[C@H](CN(C)C(=O)Cc2cn(C)c3ccccc23)C1 11821443 QVAATPOKFFMTTP-OAQYLSRUSA-N 433.596 4.143 0 50 IIAA Cc1c(C(=O)NCC[C@@H]2CCCN2C)sc2ncnc(NCCc3ccccc3F)c12 12456824 BTRVJQCAJPXTRP-KRWDZBQOSA-N 441.576 4.008 0 50 IIAA Cn1cnnc1Sc1ccc(CN2CCC[C@@](CO)(Cc3cccc(Cl)c3)C2)o1 12703759 LUWDPLGOWNYYPW-OAQYLSRUSA-N 432.977 4.030 0 50 IIAA COc1cc(/C=C/CN2CCC(Oc3ccccc3C(=O)N3CCCC3)CC2)ccc1O 12703843 LHFXJLHYZNZFSO-VOTSOKGWSA-N 436.552 4.193 0 50 IIAA CN1C(=O)N(Cc2ccccc2)C2(CCN(Cc3ccc(-c4ccco4)cc3)CC2)C1=O 14539083 OPJKUBGTNNIAMH-UHFFFAOYSA-N 429.520 4.375 0 50 IIAA O=C1CC[C@H](CCNCc2cc3c(cc2Cl)OCO3)N1Cc1nc2ccccc2s1 14967085 QYNRIIJQUFSIEY-OAHLLOKOSA-N 443.956 4.349 0 50 IIAA Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(I)cc2)CC1 15950024 DUPFLXGMXQLOFX-UHFFFAOYSA-N 440.712 4.215 0 50 IIAA Cc1ccc(-c2c(C(F)(F)F)nn3c(NCCCN4CCOCC4)cc(C)nc23)cc1 21799434 IVIVEFQUEBYSMZ-UHFFFAOYSA-N 433.478 4.166 0 50 IIAA c1ccc(N2CCN([C@H]3CCCN(Cc4ccc(Oc5ncccn5)cc4)C3)CC2)cc1 23373226 DHMCRMMPHLXVOL-DEOSSOPVSA-N 429.568 4.056 0 50 IIAA Clc1ccc(CN2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1Cl 54290483 HUHRBLJSMPWZCE-UHFFFAOYSA-N 439.350 4.445 0 50 IIAA CCOC(=O)c1sc(NCC(C)C)nc1CSc1nnc2c(n1)[nH]c1ccccc12 223244202 FLEMPVLQZGFRQR-UHFFFAOYSA-N 442.570 4.500 0 50 IIAA COc1ccc2cc([C@H]3CC(=O)Oc4c3c(C)cc3oc(=O)c5c(c43)CCC5)c(O)nc2c1 263586586 VYVATQGTQVDBDU-QGZVFWFLSA-N 443.455 4.294 0 50 IIAA biogenic CCc1nc(C(=O)N(C)[C@H]2c3cc(Cl)cc(Cl)c3C[C@H]2O)nn1-c1ccccc1F 480447721 NWJQHQAIJJYCFP-MJGOQNOKSA-N 449.313 4.006 0 50 IIAA O=C(N[C@@H]1CCc2nc(C3CCCCC3)[nH]c2C1)c1ccc(-c2n[nH]c(C3CC3)n2)cc1 816397996 UVMVQNVBZYYZHY-LJQANCHMSA-N 430.556 4.407 0 50 IIAA O[C@H]1CCCN(c2ccnc(NC3CCN(Cc4ccc(-c5ccccc5)cc4)CC3)n2)C1 1704297049 DROKAPNUXZDDJV-VWLOTQADSA-N 443.595 4.181 0 50 IIAA CCOC(=O)[C@H](Cc1ccc(F)cc1)OC(=O)c1nn(-c2ccc(C(C)C)cc2)cc1O 2325853115 DMRSPYKNQOMUOF-NRFANRHFSA-N 440.471 4.172 0 50 IIAA O=C(c1nn2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc2c1Cl)N1CCOCC1 848600 YOAOJZNJQKWNDC-UHFFFAOYSA-N 445.228 4.194 0 50 IIAA O=C(NCc1ccc2c(c1)OCO2)c1cnn2c1N[C@H](c1ccccc1)C[C@H]2C(F)(F)F 1060655 OAPKLTLCNFTHQD-LPHOPBHVSA-N 444.413 4.202 0 50 IIAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CCc2ccccc2C1 1100038 IILKGOLIBHQGOP-UHFFFAOYSA-N 427.529 4.063 0 50 IIAA CN(Cc1nc2c(s1)CCCC2)C(=O)[C@H]1CCC(=O)N(CCc2ccc(Cl)cc2)C1 11839991 LDESYPNQGCLJEY-KRWDZBQOSA-N 446.016 4.115 0 50 IIAA C=Cc1ccc(C(=O)NC[C@@H]2Cc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3O2)cc1 12210680 YVGJQCRSGKLCQO-QFIPXVFZSA-N 433.529 4.134 0 50 IIAA CC(C)c1nc(CNCc2ccc(OC[C@H](O)CN(C)Cc3ccccc3)cc2)cs1 12704803 CKVWESMYPLAJIR-HSZRJFAPSA-N 439.625 4.428 0 50 IIAA COC(=O)c1ccc(CN2CCC[C@@H](CCC(=O)Nc3cc(OC)cc(OC)c3)C2)cc1 14958151 BUDZVKWIAGJTOE-SFHVURJKSA-N 440.540 4.121 0 50 IIAA CN(C)CCN(C[C@H]1CCCN(Cc2ccccc2F)C1)C(=O)c1ccc2ccccc2n1 15076665 RNNKBRLICDAYKR-NRFANRHFSA-N 448.586 4.290 0 50 IIAA O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C(=O)CN1Cc1ccc(F)cc1 16042328 VCRPYPNQPXHNLP-BVAGGSTKSA-N 439.490 4.192 0 50 IIAA biogenic COc1ccc2sc(S[C@H]3CC(=O)N(c4ccc(Br)cc4)C3=O)nc2c1 18148635 NUHMEWIXEDRUSP-HNNXBMFYSA-N 449.351 4.492 0 50 IIAA Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3F)oc2N2C[C@H](C)O[C@H](C)C2)cc1 18154278 WNTDXSPXONUVMD-IYBDPMFKSA-N 430.501 4.236 0 50 IIAA COc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@H](NCCc2ccccc2)C4)c1 19537756 OWPCTQNANOBBMM-FQEVSTJZSA-N 445.588 4.205 0 50 IIAA COCCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(OC)cc3)nc21 20605222 MBMREQDVOQFINC-UHFFFAOYSA-N 425.432 4.185 0 50 IIAA COc1ccc(-c2cc(N3CCC[C@H](NC(=O)c4ccc(F)c(Cl)c4)C3)[nH]n2)cc1 169753960 YDYPJCSROKREPW-INIZCTEOSA-N 428.895 4.277 0 50 IIAA O=C(O)CC[C@@H]1CCCCN1C(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1 237927868 UOIGGNRGLZKAOA-GHTZIAJQSA-N 442.943 4.447 0 50 IIAA O=C(CN(Cc1cccs1)C[C@H]1CCCO1)N1N=C(c2ccco2)C[C@H]1c1ccco1 247737360 LNDCCZHMOQPSRD-XLIONFOSSA-N 439.537 4.293 0 50 IIAA CC[C@@H](C)[C@@H](NC(=O)c1cc(=O)c(OCc2ccccc2)c[nH]1)c1nc2ccccc2[nH]1 888090352 UDLMKTYYDRSGOS-WAIKUNEKSA-N 430.508 4.347 0 50 IIAA CCc1c(-c2csc(N3CCN(CC4CCN(CC)CC4)CC3)n2)[nH]c(C)c1C(C)=O 1875373139 USUFEOMHJBVZED-UHFFFAOYSA-N 443.661 4.066 0 50 IIAA COc1ccccc1[C@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 638519 DERZLUVZTVSYJV-HNNXBMFYSA-N 436.961 4.014 0 50 IIAA COc1cc(C(=O)Nc2ccc3nn(-c4ccc(C)c(C)c4)nc3c2)cc(OC)c1OC 830216 FZEUHHNZZMXKJV-UHFFFAOYSA-N 432.480 4.315 0 50 IIAA O=C(COC(=O)c1ccccc1I)c1ccc(Br)cc1 910534 BGWAEXMKSQHRSO-UHFFFAOYSA-N 445.050 4.093 0 50 IIAA CS(=O)(=O)Nc1ccc(C2=NN(C(=O)C3CCCCC3)[C@@H](c3cccc(F)c3)C2)cc1 1053126 CKOOOUJCBSESEQ-JOCHJYFZSA-N 443.544 4.455 0 50 IIAA Cc1cc(N(CC(=O)Nc2cccc(Cl)c2C)S(C)(=O)=O)ccc1Br 2882256 GUGDCSUORKONMB-UHFFFAOYSA-N 445.766 4.124 0 50 IIAA Cc1cc(C(=O)NC[C@H]2CCCN(C(=O)Nc3ccc(Oc4ccccc4)cc3)C2)no1 12049865 UGTRHRCNMWCZFP-GOSISDBHSA-N 434.496 4.449 0 50 IIAA COc1cccc(CNC(=O)CC[C@@H]2CCCN(C(=O)CSc3ccccc3)C2)c1 12074402 PNXWBVRPCSEUOB-IBGZPJMESA-N 426.582 4.123 0 50 IIAA Cc1ccc([C@H](C)CCN2CCC3(CC2)C[C@@H]3C(=O)NCCc2nc3ccccc3n2C)o1 12246574 MYXITMYGPWTPBJ-TZIWHRDSSA-N 448.611 4.429 0 50 IIAA CC(C)CN(C)C(=O)c1cn(C2CCCC2)cc(C(=O)NCc2ccccc2Cl)c1=O 12451723 QZVOWOHHIUQGRK-UHFFFAOYSA-N 443.975 4.275 0 50 IIAA O=C(Oc1ccccc1N1C(=O)[C@@H]2CC=CC[C@H]2C1=O)c1ccc(Br)cc1 18148878 UILJWMXNKDWNKM-HZPDHXFCSA-N 426.266 4.124 0 50 IIAA COc1ccc(OC2CCN(C(C)=O)CC2)c(C(=O)N[C@H](C)c2ccc(Cl)cc2)c1 76837693 XLNPOBIGIDQBBX-OAHLLOKOSA-N 430.932 4.229 0 50 IIAA Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F 77024226 XTKLTGBKIDQGQL-UHFFFAOYSA-N 433.430 4.255 0 50 IIAA investigational COCCn1c([C@@H](C)NC(=O)c2ccc3nc(C(F)(F)F)[nH]c3c2)nc2ccccc21 252489230 JLRHOCSTKFAZIP-GFCCVEGCSA-N 431.418 4.069 0 50 IIAA Cc1ccc([C@H](NC(=O)CCc2cc(Br)cs2)[C@H](C)S(C)(=O)=O)cc1 253432943 QBWGCSMXEDYRKX-SCLBCKFNSA-N 444.416 4.042 0 50 IIAA CNC(=O)[C@@H]1CCCc2sc(/C=C/c3c(Br)cc(OC)cc3OC)nc21 408516132 RGYIYFDWKYZMEJ-SBDDDAINSA-N 437.359 4.259 0 50 IIAA Cn1ncc2cc(CC(=O)N[C@H](c3ccc(F)c(F)c3)C(C)(C)N3CCCC3)ccc21 1875362064 PDPLGMOXZIPMTR-HSZRJFAPSA-N 426.511 4.126 0 50 IIAA COC(=O)[C@H](OC(=O)c1ccc(NC(=O)NC(C)(C)C)cc1O)c1ccc(Cl)cc1 2325826555 FPJYKBMPNFDUKH-QGZVFWFLSA-N 434.876 4.037 0 50 IIAA O=C(CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1)NC1CCCCC1 1058272 BOQZPNUTCZJBFC-UHFFFAOYSA-N 446.550 4.308 0 50 IIAA Cc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)NC[C@@H]3CCCO3)sc2c1 1186499 PZKLXVOHAOEIIS-INIZCTEOSA-N 441.578 4.244 0 50 IIAA O=C1c2ccccc2C(=O)N1Cc1nc2ccccc2c(=O)n1-c1cccc2ccccc12 2262629 HQIAKZRUASOCJT-UHFFFAOYSA-N 431.451 4.335 0 50 IIAA COc1ccc(C)cc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1 2993807 OLQJMOQFQBYZLT-UHFFFAOYSA-N 434.533 4.105 0 50 IIAA COc1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)cc1 3123275 HNLBXGDFCITBLY-HNNXBMFYSA-N 432.760 4.108 0 50 IIAA O=C1N[C@H](c2ccc(Cl)cc2)[C@H](C(=O)c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1 8915317 ZNMZCTBQRLPDHG-CPUCHLNUSA-N 433.213 4.097 0 50 IIAA COc1ccc(C)cc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(C)cc1 9720737 UYESSXKGRTVCGA-UHFFFAOYSA-N 430.570 4.274 0 50 IIAA COc1cc(CN(C)Cc2ccc(C)o2)ccc1OC[C@@H](O)CN(C)C1CCCCC1 11815492 WBJVIXGNFBZJQY-QFIPXVFZSA-N 430.589 4.233 0 50 IIAA COc1ccc(NC(=O)CCC2CCN(Cc3ccc4c(c3)OCCO4)CC2)c(OC)c1 12206610 APUUTVGFBXJPRB-UHFFFAOYSA-N 440.540 4.106 0 50 IIAA O=C(NCCc1ccccn1)[C@@H]1CC12CCN(Cc1cnc(-c3ccccc3)s1)CC2 12572633 DVCMRIMVMQZLAJ-QFIPXVFZSA-N 432.593 4.166 0 50 IIAA CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)[C@@H](c2ccc(C(F)(F)F)cc2)CC(=O)N1 14954389 OLIIUAHHAZEXEX-CQSZACIVSA-N 432.377 4.237 0 50 IIAA in-vitro O=C1CC[C@@](CCC(=O)N2CCCC[C@@H]2c2nc3ccccc3[nH]2)(Cc2cccs2)N1 14992487 PKTJXEJZEDXEMH-HYBUGGRVSA-N 436.581 4.350 0 50 IIAA Cc1ncccc1C(=O)N(CC1CCN(Cc2ccccc2F)CC1)C[C@H]1CCCO1 15065386 XEFGANCKMMEEIM-JOCHJYFZSA-N 425.548 4.063 0 50 IIAA COc1cccc(Cn2c(=O)c(CN(C)C[C@H](O)c3ccccc3)cc3ccc(F)cc32)c1 19798703 VACKITAKGWWKLE-SANMLTNESA-N 446.522 4.363 0 50 IIAA Cc1ccsc1CN1CCC(Oc2ccc(C(=O)NCCN(C)C)cc2Cl)CC1 55073687 IKJZLYRDWYLNTB-UHFFFAOYSA-N 436.021 4.045 0 50 IIAA COCCNC(=O)c1ccc(OC2CCN(Cc3ccc(Cl)s3)CC2)c(Cl)c1 55371225 CYQWDLMNJVUEAI-UHFFFAOYSA-N 443.396 4.475 0 50 IIAA CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)N2CCO[C@@H]3CCCC[C@H]32)cc1 230060790 PMAIEBORFLWZNK-FGZHOGPDSA-N 443.569 4.077 0 50 IIAA Cc1noc(-c2ccc(NCC3(c4cccc(Br)c4)CCOCC3)nc2)n1 742395093 HNQBLNLAPOLKQJ-UHFFFAOYSA-N 429.318 4.363 0 50 IIAA Cc1nc(-c2ccc(S(=O)(=O)NC[C@H](O)c3cccc4ccccc34)s2)cs1 1309669921 BTAXYYCMXDZYLR-SFHVURJKSA-N 430.576 4.345 0 50 IIAA CCCCCCn1nc(C(=O)NC[C@H](C)N2CCc3ccccc3C2)c2ccccc2c1=O 1352082284 YRWGWIANSRZZPM-FQEVSTJZSA-N 446.595 4.153 0 50 IIAA COc1cccc2c1C1(CCN(C(=O)CC(=O)Nc3cccc(Cl)c3C)CC1)OCC2 1704340828 NHSLYYVRBBFAHH-UHFFFAOYSA-N 442.943 4.076 0 50 IIAA Cc1cccc(N2CCN(C(=O)c3sc4ccccc4c3C[S@@](C)=O)C[C@H]2C)c1 1875253767 HJBGVJULPAVQAW-CQGGRAHPSA-N 426.607 4.439 0 50 IIAA NC(=O)C1CN(C(=O)NC[C@H](c2ccccc2)c2c(-c3ccccc3)[nH]c3ccccc23)C1 1875316201 AAYWMUAIYZTZBM-JOCHJYFZSA-N 438.531 4.094 0 50 IIAA COc1ccc(Cl)cc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1 670215 MECPYIPMBSCVPU-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA Cc1cc(I)ccc1NC(=O)C[C@@H]1Sc2ccccc2NC1=O 943215 LTYHAUWIMHJWNL-HNNXBMFYSA-N 438.290 4.041 0 50 IIAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)o2)sc2c1CCCC2 2140634 CDHCGEYODDZXBL-UHFFFAOYSA-N 433.511 4.177 0 50 IIAA COc1cc(C(=O)Nc2ccc(C(=O)N3[C@H](C)CCC[C@H]3C)cc2)cc(OC)c1OC 4808910 KPBWXBSOBVVWTG-HZPDHXFCSA-N 426.513 4.368 0 50 IIAA O=S(=O)(Oc1ccc(Cl)c2cccnc12)c1ccc(I)cc1 6189631 WZQNSPZDCARMTC-UHFFFAOYSA-N 445.665 4.261 0 50 IIAA COc1ccc2cc(C(=O)[C@H]3CCCN(C(=O)CCc4c(C)nn(C)c4C)C3)ccc2c1 11663149 GUGAMQUFXHKEBD-QFIPXVFZSA-N 433.552 4.253 0 50 IIAA COC(=O)C1CCN(Cc2cn(-c3ccccc3C)nc2-c2ccc(OC)c(F)c2)CC1 11955107 PGJOMDZHKQOVSU-UHFFFAOYSA-N 437.515 4.380 0 50 IIAA CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cccc(OC)c2OC)CC1 12507347 JGNZDNGRHHYTMK-UHFFFAOYSA-N 427.541 4.318 0 50 IIAA COc1ccc(Cl)cc1C(=O)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 13896174 MWHLBJPRDOHONZ-UHFFFAOYSA-N 444.940 4.122 0 50 IIAA Cc1ccccc1-c1cn[nH]c1[C@H]1CCCN(C(=O)c2ccc(N3CCOCC3)cc2)C1 14998893 ZNUGYTWKBXSUMM-NRFANRHFSA-N 430.552 4.242 0 50 IIAA Cc1cc(C)cc(-n2ncc3c2CCC[C@H]3NC(=O)CCN2Cc3ccccc3C2=O)c1 15078501 ZNBHRIPVSXZONR-HSZRJFAPSA-N 428.536 4.029 0 50 IIAA COc1ccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2ccc(Br)cc2)cc1 16115764 HVPAJODVSCNOEQ-CPNJWEJPSA-N 441.281 4.460 0 50 IIAA Cc1ccc(S(=O)(=O)Nc2nc3n(n2)[C@@H](c2ccccc2)C=C(c2ccccc2)N3)cc1 100634343 FPCLLDZYBDMZBB-JOCHJYFZSA-N 443.532 4.443 0 50 IIAA CC1(C)[C@@H](OC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)[C@H]2CCO[C@H]21 170635069 UJHQVTDISVFIBZ-IMJJTQAJSA-N 432.870 4.327 0 50 IIAA O=C(N1CCOc2ccc([C@H](O)c3ccccn3)cc2C1)C1(c2ccc(Cl)cc2)CC1 299765441 AXBPLLNGZDVGIQ-QHCPKHFHSA-N 434.923 4.270 0 50 IIAA NC(=O)COc1ccc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)cc1 409415626 UFIFTWSVZOTEIV-HXUWFJFHSA-N 443.478 4.167 0 50 IIAA CC(C)C[C@@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)N1CC[C@H]1CC1CC1 1875354526 HHBAKQKBMLFWET-WMLDXEAASA-N 433.401 4.087 0 50 IIAA COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N(CC1CC1)CC1CC1)C(=O)OC2 2325748057 XECOOQRLBZQQQS-SYZQJQIISA-N 427.541 4.297 0 50 IIAA COc1cccc(CNc2ccc(S(N)(=O)=O)cc2)c1OCc1ccc(Cl)cc1 624143 OCPVNBOLSQNKAE-UHFFFAOYSA-N 432.929 4.187 0 50 IIAA COC(=O)c1c(NC(=O)COc2cccc(Br)c2)sc2c1CC[C@H](C)C2 729991 MPCQMFHGFOCDGG-NSHDSACASA-N 438.343 4.440 0 50 IIAA O=C(NCc1ccccc1)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1 754807 RXTGROPKWYKXTB-UHFFFAOYSA-N 445.338 4.180 0 50 IIAA COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(C(C)=O)n[nH]2)c(F)c1 11663316 FUWPLVBIFREPNG-QHCPKHFHSA-N 432.455 4.029 0 50 IIAA CCOc1ccc(CN2CCC[C@H](c3ccnc(SCCN4CCCC4)n3)C2)cc1 11978097 KKUDQGXCWDKION-NRFANRHFSA-N 426.630 4.443 0 50 IIAA CS(=O)(=O)c1ccc(CC(=O)N2CCCCC[C@H]2c2cc(-c3cccs3)on2)cc1 12185451 UTSIBAMPMIBEAJ-IBGZPJMESA-N 444.578 4.493 0 50 IIAA CC1(C)Cc2c(cnn2-c2ccc(F)cc2)[C@H](NC(=O)CCc2cn3ccccc3n2)C1 12317479 PTLSCIPJMKPSQR-OAQYLSRUSA-N 431.515 4.422 0 50 IIAA Cc1ccsc1CN1CCC[C@@H](CCC(=O)N2CCN(Cc3ccccc3)CC2)C1 12707006 VEJYBVZVULSUJB-QHCPKHFHSA-N 425.642 4.393 0 50 IIAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)Cn3cc4ccccc4n3)C2)c(C)c1 12755407 QHMZSLJPKNAVBF-IBGZPJMESA-N 434.540 4.011 0 50 IIAA CN(Cc1cscn1)[C@H]1CCc2c(sc3ncn(Cc4ccc(F)cc4)c(=O)c23)C1 14879881 GCLOANFITGHOND-KRWDZBQOSA-N 440.569 4.091 0 50 IIAA O=C([C@@H]1COc2ccccc2O1)N1CCC[C@H](c2ncncc2-c2ccccc2Cl)C1 19774175 VXDXTTBPYAFTML-AOMKIAJQSA-N 435.911 4.343 0 50 IIAA C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Cl)cc4)cc3)C(=O)[C@H]12 100744204 HXYXQUQMNOCQHZ-YFZFPPMRSA-N 437.879 4.081 0 50 IIAA COc1cccc(CCC(=O)N[C@H]2CCCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)C2)c1 169753432 VIXHHDMVWQKMCP-FQEVSTJZSA-N 438.959 4.457 0 50 IIAA COC(=O)c1cc(C)ccc1OC(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1 170621298 BTTGEYFKQDDYOZ-UHFFFAOYSA-N 439.537 4.225 0 50 IIAA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C(=O)O)c2C(N)=O)C1 239038772 DXCGBDPTXJYQOF-LQZABQIISA-N 444.597 4.240 0 50 IIAA C[C@H](Cn1ncc2ccccc2c1=O)NC(=O)NC[C@@H](Cc1ccccc1)c1ccccc1 480003620 YBGNCZNWGALJDK-HYBUGGRVSA-N 440.547 4.111 0 50 IIAA O=C1c2ccccc2CN1C[C@H]1CC[C@H](NC(=O)C2(c3ccccc3)CCOCC2)CC1 1775968555 QMXUVKWKAJWBQJ-JKIUYZKVSA-N 432.564 4.066 0 50 IIAA Cc1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(-n3cc(CO)nn3)cc2)o1 1875254169 WSKHRPIGBHVVTO-UHFFFAOYSA-N 426.480 4.126 0 50 IIAA Fc1ccc2c(=NCc3ccccc3CN3CCN(c4ccccc4)CC3)[nH]cnc2c1F 1875335006 OOSBLLOPLQPRSO-UHFFFAOYSA-N 445.517 4.264 0 50 IIAA O=C(N[C@@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1cccn2nncc12 2325825024 ABTDFMRHABJUHL-NRFANRHFSA-N 439.302 4.490 0 50 IIAA COc1cccc(N(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 827718 CHROHOMZFWEDGE-UHFFFAOYSA-N 430.913 4.183 0 50 IIAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCc4cccs4)c3n2)cc1 845035 TYERRSVSYMOCQO-UHFFFAOYSA-N 432.427 4.415 0 50 IIAA COc1ccc(C(=O)N[C@H](NC(=S)Nc2ccccc2)C(Cl)(Cl)Cl)cc1 972996 SVWSAUGAMQDCIO-OAHLLOKOSA-N 432.760 4.108 0 50 IIAA C[C@H](NC(=O)c1cc(-c2ccncc2)nc2ccc(Br)cc12)[C@@H]1CCCO1 1073675 RVKCASTZCLJKJP-RBZFPXEDSA-N 426.314 4.357 0 50 IIAA O=C(CN1C(=O)S/C(=C\c2ccc(Br)s2)C1=O)Nc1ccccc1F 1154441 MDSZYLFNECWGEH-GHXNOFRVSA-N 441.303 4.325 0 50 IIAA CCCCOc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1 1794667 MEAKEQFTJKCSOU-UHFFFAOYSA-N 431.539 4.375 0 50 IIAA CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc1 3194804 YGELDWRNLBVKIM-UHFFFAOYSA-N 437.546 4.466 0 50 IIAA CCc1ccc(C(=O)COC(=O)[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)cc1 4599471 WCBYTSIBTNDSFF-MCADVSAISA-N 425.569 4.332 0 50 IIAA CCOC(=O)c1c(CN2CCCCC2)n(C)c2cc(Br)c(OC(C)=O)cc12 8742086 JTNCHTZZTQUTHH-UHFFFAOYSA-N 437.334 4.029 0 50 IIAA O=C1N[C@H](c2ccc(Cl)c(Cl)c2)[C@@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1 8915346 TVXBNNHLJSPBRH-JJRVBVJISA-N 433.213 4.097 0 50 IIAA CN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)C(=O)c1cn2ccccc2n1 12206533 DEBMLCYOQHLGHV-UHFFFAOYSA-N 444.501 4.380 0 50 IIAA CC(C)c1nc2cccnc2n1C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 12242615 JBDQHVJMRBULNU-UHFFFAOYSA-N 436.940 4.373 0 50 IIAA CSCCCNCc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12 12316411 ZFKPGKPLZINNAA-UHFFFAOYSA-N 428.989 4.029 0 50 IIAA FC(F)(F)c1nnc2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)nn12 12376016 UBXRLUWHHGXCOU-UHFFFAOYSA-N 438.457 4.055 0 50 IIAA COc1ccc(C(=O)N2CCC[C@@H](CCC(=O)NCc3ccccc3Cl)C2)cc1F 12429329 CRGGGWNMAVHGST-INIZCTEOSA-N 432.923 4.437 0 50 IIAA Cc1ccc(C(=O)N2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)s1 12592903 YKGXMLRWHXQVTN-UHFFFAOYSA-N 438.553 4.138 0 50 IIAA Cn1c(CNC(=O)C2(c3ccc(Cl)cc3)CC2)nnc1SCc1ccc(F)cc1 14967230 LZEJJNJNGKWUFT-UHFFFAOYSA-N 430.936 4.248 0 50 IIAA CN1CCCC[C@H]1C(=O)N1CCC(n2c(COc3ccccc3)nc3ccccc32)CC1 14983107 KULSMSBQNMPTPP-DEOSSOPVSA-N 432.568 4.263 0 50 IIAA Cc1cc(C)cc(NC(=O)[C@@H]2CC23CCN(C(=O)c2cn(C)c4ccccc4c2=O)CC3)c1 14999703 VBPHSUXLNMATDX-QFIPXVFZSA-N 443.547 4.036 0 50 IIAA O=C(c1ccccc1N1CCOCC1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccn1 15074356 VWFRZQFZBRMSOJ-AREMUKBSSA-N 438.531 4.187 0 50 IIAA COC(=O)CCCNc1nc(CN2CCCC[C@H]2c2nccs2)nc2ccccc12 55053437 UJEFYYLJKWAFTF-SFHVURJKSA-N 425.558 4.179 0 50 IIAA COc1ccc(OC)c(C2=NN(C(=O)CCCC(=O)O)[C@H](c3ccc(Cl)cc3)C2)c1 225849737 XHSWOYHXXZTXJJ-IBGZPJMESA-N 430.888 4.290 0 50 IIAA COc1cc(CNc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccc(Cl)cc1 624137 PPXRSHRDUCVKQT-UHFFFAOYSA-N 432.929 4.187 0 50 IIAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)no1 671115 DRRCQQFLVIBMJI-UHFFFAOYSA-N 426.281 4.343 0 50 IIAA O=C(NCCc1ccccc1)c1ccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cc1 679771 RLIFJIBDUYEJKZ-UHFFFAOYSA-N 445.910 4.146 0 50 IIAA COc1ccc(N(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 1203100 LQORGDJXBBYHRG-UHFFFAOYSA-N 430.913 4.183 0 50 IIAA CCN(CC)C(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 2998722 XRMONHJEOIWBPH-UHFFFAOYSA-N 429.369 4.053 0 50 IIAA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O 3864268 RFCNSIJLGGXDMA-JKSUJKDBSA-N 431.510 4.430 0 50 IIAA CSc1nnc2c(n1)O[C@H](c1ccc3c(c1)OCO3)Nc1ccc(Br)cc1-2 8452728 XKNDHTWLJKKZKG-MRXNPFEDSA-N 445.298 4.255 0 50 IIAA Nc1cc(=O)nc(SCC(=O)N(c2ccccc2)c2ccccc2)n1-c1ccccc1 10059004 ZMASJEBVWACVRM-UHFFFAOYSA-N 428.517 4.272 0 50 IIAA COc1ccc(CCN(Cc2cnn(-c3ccccc3F)c2)CC2CCN(C)CC2)cc1 12073818 REOCMZRPBPDUDV-UHFFFAOYSA-N 436.575 4.407 0 50 IIAA COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(C)n(C)n2)c1OC 12571451 INKCZSISRQFVPC-QHCPKHFHSA-N 430.508 4.015 0 50 IIAA CC(=O)N1CCC(Oc2ccc(Cl)cc2C(=O)N2CCC[C@H]2c2nccs2)CC1 12580856 OBKMHTZAYSZRJE-SFHVURJKSA-N 433.961 4.164 0 50 IIAA O=C(CC[C@H]1CCCN(Cc2c(F)cccc2Cl)C1)N1CCN(c2ccccn2)CC1 14962544 KWJKRVMUMICEAC-LJQANCHMSA-N 444.982 4.215 0 50 IIAA Cc1ccc(-c2nc3s/c(=C/c4ccc(OCc5ccccc5)cc4)c(=O)n3n2)cc1 19878954 ITBKHQWVINTATD-PXLXIMEGSA-N 425.513 4.253 0 50 IIAA C[C@H](CNC(=O)c1ccc2c(c1)OCO2)Oc1cccc(CN(C)Cc2cccs2)c1 55036608 AQAUSVNDNCLAAF-QGZVFWFLSA-N 438.549 4.306 0 50 IIAA Cc1ccccc1C(=O)N1CCC[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 55153530 ZKPATPJMAWFPHO-NRFANRHFSA-N 431.502 4.441 0 50 IIAA Cc1noc(C)c1C(=O)OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@H]1c1ccco1 253401011 MXPAMQFVSKOROI-KTIVLQLUSA-N 449.463 4.457 0 50 IIAA O=C(CCSCc1ccccn1)N(CCc1ccc(Cl)cc1)C[C@@H](O)C(F)(F)F 253429791 DGSFOUSLLOJLPW-GOSISDBHSA-N 446.922 4.353 0 50 IIAA CN1C(=O)COc2ccc(NC(=O)NC[C@@H]3CC4c5ccccc5C3c3ccccc34)cc21 438851506 YHTKEZNHAXHYGB-FUZDQOGZSA-N 439.515 4.461 0 50 IIAA COc1ccc(OC)c([C@@H](C(=O)O)N2CCC(c3cc(Cc4ccccc4)[nH]n3)CC2)c1 1506415546 YQCJSSSGIZQMMS-DEOSSOPVSA-N 435.524 4.023 0 50 IIAA CC(C)N1C[C@]2(CCCN(c3noc(-c4ccc(Cl)cc4)c3C(=O)O)C2)CCC1=O 1704307520 IQSRODONOAZIBY-JOCHJYFZSA-N 431.920 4.311 0 50 IIAA 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 1772492762 CCMIOPBUEZFEFX-MXNPAWTESA-N 444.568 4.354 0 50 IIAA COc1ccc2cc1OCCCCN(C(=O)[C@@H]1CCOC1)CCc1c([nH]c3ccccc13)C2 1857704792 GJTMVTGEWFAIBG-HXUWFJFHSA-N 448.563 4.348 0 50 IIAA O=C(N[C@H]1CCCC12CN(c1nc(-c3cccnc3)nc3ccccc13)C2)c1ccoc1 1875361002 OPXPIGHRVXLCBX-NRFANRHFSA-N 425.492 4.074 0 50 IIAA Cc1cc(CN2CC[C@@H](C(=O)O)[C@H](C(=O)O)C2)cc(C)c1OCc1ccccc1Cl 2325865762 PGOVKXCFUCUBGY-RTBURBONSA-N 431.916 4.143 0 50 IIAA CCOC(=O)c1cc(C(=O)c2ccc(OC)cc2)n2cnc(-c3cccc(OC)c3)cc12 633105 DAUQNWOUHCYGAR-UHFFFAOYSA-N 430.460 4.426 0 50 IIAA Cc1ccc(-c2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)cc1C 656978 QNCXSLRRXQUOQC-UHFFFAOYSA-N 431.517 4.418 0 50 IIAA O=C1c2ccccc2C(=O)N1Cc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1 784699 LXIKADUBBRRBQR-UHFFFAOYSA-N 449.388 4.201 0 50 IIAA CCOc1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 821300 ANMFSAMMEFEOMI-UHFFFAOYSA-N 428.485 4.058 0 50 IIAA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccco4)cc3n2)cc1Cl 1166621 OOGHXYBNNWJMSR-UHFFFAOYSA-N 441.900 4.111 0 50 IIAA CC(C)COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 1167267 KXZHPQQTBDBJLN-UHFFFAOYSA-N 431.539 4.231 0 50 IIAA COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)c1 1170727 TXSSHFNFZVVDHO-UYTMDOHCSA-N 437.495 4.218 0 50 IIAA CCn1c(SCC(=O)Nc2ccc(F)c(F)c2)nc2sc3c(c2c1=O)CCCC3 2522918 PHEGRHAATVDUHL-UHFFFAOYSA-N 435.521 4.366 0 50 IIAA C[C@H](NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O)c1ccccc1 2843601 AMZHDWVPKVJXQO-LBPRGKRZSA-N 434.867 4.002 0 50 IIAA COc1ccccc1NC(=O)c1cc(S(=O)(=O)NCCC2=CCCCC2)ccc1F 3024611 JNXHZTOKHPYSCF-UHFFFAOYSA-N 432.517 4.255 0 50 IIAA CC1(C)Cc2nc3sc4c(=O)n(CC(=O)Nc5ccccc5)cnc4c3cc2CS1 9423705 YNCGGGZZFVAEEE-UHFFFAOYSA-N 436.562 4.213 0 50 IIAA Cc1nc(C(=O)N2CCC([C@@H](Cc3ccccc3)N(C)Cc3cccnc3)CC2)cs1 12181304 VFRNSPGLLYQRLL-XMMPIXPASA-N 434.609 4.442 0 50 IIAA C[C@]1(C2CCN(Cc3cc4ccccc4o3)CC2)NC(=O)N(C2Cc3ccccc3C2)C1=O 12213192 ACRUXTXGDBUXKW-HHHXNRCGSA-N 443.547 4.123 0 50 IIAA COCCN1CCC[C@@H](CNCc2cn(C)nc2-c2ccc(Oc3ccccc3)cc2)C1 12835580 LCRFBQZLFWFDCF-NRFANRHFSA-N 434.584 4.327 0 50 IIAA CC(=O)Nc1ccc(CN2CCC[C@@H](c3nnc(SCc4ccccc4)n3C)C2)cc1 14991633 ZUNQWYHCYUKWEA-OAQYLSRUSA-N 435.597 4.445 0 50 IIAA COCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(OC(F)F)cc3)nc21 20605460 YSWINLZMWGKRFX-UHFFFAOYSA-N 447.385 4.388 0 50 IIAA O=C(N[C@H]1CCCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)C1)c1ccc(Br)o1 169753388 XWFXJNRDKBHFND-AWEZNQCLSA-N 449.736 4.484 0 50 IIAA CCOc1ccc([C@@H]2Cn3nnc(-c4nc(-c5ccc(SC)cc5)no4)c3CO2)cc1 169758421 DSUFWTJVLKXWOQ-IBGZPJMESA-N 435.509 4.387 0 50 IIAA COc1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(Br)cc2)cc1 170623791 UYYCOCBAHIQSBF-UHFFFAOYSA-N 436.327 4.442 0 50 IIAA Cc1cc(C)cc(Oc2ccc(NC(=O)CN3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)cc2)c1 239306174 GNDAFRZAQMYYKD-IJPOMDLSSA-N 442.515 4.087 0 50 IIAA C[C@@H]1C[C@@H](C)CN(Cc2ccc(CNC(=O)c3cccc(NC(=O)[C@H]4CCCO4)c3)cc2)C1 252457196 MDKPLYDOFXURCF-UMEGOILYSA-N 449.595 4.212 0 50 IIAA O=C(NCc1ncc(C(F)(F)F)cc1Cl)N1CCN(c2ccc(Cl)cc2)CC1 263640144 ZDAYPZOXXVBRLL-UHFFFAOYSA-N 433.261 4.439 0 50 IIAA C=C1c2ccccc2C(=O)N1[C@H](C)C(=O)N1CCC[C@@H](c2n[nH]c(C3CCCCC3)n2)C1 777810093 KMWFFADMPOZOCP-IEBWSBKVSA-N 433.556 4.074 0 50 IIAA COC(=O)CCc1csc(NC(=O)c2cc3c(-c4ccccc4F)nn(C)c3s2)n1 1875326730 SWAVNSUBZGVPCC-UHFFFAOYSA-N 444.513 4.255 0 50 IIAA O=C(CSc1nnc(COc2ccccc2)n1Cc1ccccc1)NCc1ccccc1 2510491 FSYSZLOHTVBPDZ-UHFFFAOYSA-N 444.560 4.314 0 50 IIAA CC(C)Oc1ccc(-c2nc3s/c(=C/c4ccc(Cl)c(Cl)c4)c(=O)n3n2)cc1 6238458 BRBWNYACXOWVCA-LICLKQGHSA-N 432.332 4.460 0 50 IIAA COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3)CCOCC2)cc1 9458454 ZJZWZIXSGNFWQQ-UHFFFAOYSA-N 434.492 4.019 0 50 IIAA in-vitro CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2nc(-c3ccccc3)no2)CC1 12022119 DBUHPAVXXPUWAO-UHFFFAOYSA-N 435.524 4.133 0 50 IIAA CCc1cn[nH]c1[C@@H]1CCCN(C(=O)c2ccc(C(=O)c3cc(OC)ccc3OC)cc2)C1 12218596 KNXROTNCNOFXMR-HXUWFJFHSA-N 447.535 4.240 0 50 IIAA Cc1cc(C)c(OCC(=O)Nc2ccc(I)c(C)n2)c(Cl)c1 16267605 HBOQHBSCHGQGOQ-UHFFFAOYSA-N 430.673 4.282 0 50 IIAA COc1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1OCc1ccccc1 19635056 ZUKKKRPRZJDWIW-UHFFFAOYSA-N 446.547 4.321 0 50 IIAA CN(Cc1cccc2cnccc12)Cc1cnc(S(C)(=O)=O)n1CC1CCCCC1 55108458 URFNUBDREHGTAS-UHFFFAOYSA-N 426.586 4.047 0 50 IIAA CCNc1cc(N2CCN(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)nc(C)n1 67603547 NVPSNOHZFCVZDL-UHFFFAOYSA-N 442.873 4.243 0 50 IIAA COC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C 97756746 JUUNWLUOCROAHR-NRFANRHFSA-N 439.508 4.189 0 50 IIAA COc1ccccc1CCNC(=O)Cn1ccc(=O)c2cc(Oc3ccccc3)ccc21 225824108 IKGCPEVAZNJLDU-UHFFFAOYSA-N 428.488 4.161 0 50 IIAA COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2CCn3cccc3[C@H]2C)cc1 239412481 STCQSLUMNTWYGC-KBMIEXCESA-N 428.536 4.251 0 50 IIAA CCCCS[C@H]1CCCC[C@@H]1OC(=O)CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 263586683 WXRHXRQJLTZHBC-MXNKGDRCSA-N 432.630 4.045 0 50 IIAA biogenic COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)NCC1(Cc2ccccc2)CC1 435288569 DFCXHRHUVARMOY-FQEVSTJZSA-N 426.944 4.092 0 50 IIAA O=C(Nc1cccc(S(=O)(=O)N2C[C@H](c3ccccc3)[C@@H]3CCC[C@H]32)c1)C(F)(F)F 1463669799 QRABBUQNHZWVGJ-IPMKNSEASA-N 438.471 4.144 0 50 IIAA CC(=O)N1CCC(Sc2nc3sc4c(c3c(=O)n2-c2ccc(C)cc2)CCC4)CC1 1875315350 QCOLQEJRLGCBIE-UHFFFAOYSA-N 439.606 4.347 0 50 IIAA C[C@@]12CC3(F)CC(NC(=O)N[C@@H]4CC(=O)N([C@@H]5C[C@@H]5c5ccccc5)C4)(C1)C[C@](C)(C3)C2 1875352796 PPCPIAQJLIIHHU-JCLBXKJCSA-N 439.575 4.284 0 50 IIAA COc1ccc2c(c1)CCc1cc(C(=O)NCc3ccnc(N4CCO[C@H](C)C4)c3)sc1-2 2325740407 GUSDTEVKOQXNLB-MRXNPFEDSA-N 449.576 4.072 0 50 IIAA CCc1ccccc1N(CC(=O)Nc1c(F)cccc1F)S(=O)(=O)c1ccccc1 1121153 FOXGWGHEKRBNHP-UHFFFAOYSA-N 430.476 4.361 0 50 IIAA CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc(Cl)c1OCc1ccccc1 1159300 SLZODLBBNMUGFP-LJQANCHMSA-N 430.888 4.119 0 50 IIAA Cc1ccccc1N(CC(=O)NCCSC1CCCCC1)S(=O)(=O)c1ccccc1 8829840 OGVYDQUSYUXBMK-UHFFFAOYSA-N 446.638 4.372 0 50 IIAA Cc1cccc(NCCN[C@H](CC(=O)Nc2ccc(Oc3ccccc3)cc2)C(=O)O)c1 16740605 RICIALPUYUTZTR-HSZRJFAPSA-N 433.508 4.271 0 50 IIAA CCn1c(SCC(=O)Nc2nccs2)nnc1[C@H](C)Oc1ccc(F)cc1Cl 19635051 DDVSHFSUZHTFAB-JTQLQIEISA-N 441.941 4.418 0 50 IIAA O=S(=O)(c1ccc2ccccc2c1)N1CCN(CCCOc2ccccc2Cl)CC1 35843154 BLFCLVHANHBBRY-UHFFFAOYSA-N 444.984 4.269 0 50 IIAA CCO[C@H](CNC(=O)[C@H](CCSC)NC(=O)c1ccccc1Cl)c1ccccc1 170615157 HFGOJHAFDMKNOF-VQTJNVASSA-N 434.989 4.086 0 50 IIAA CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 239306101 GKQOAPLINABYCX-WRFANHODSA-N 429.469 4.192 0 50 IIAA COc1cc(OC)cc([C@@H]2[C@H](Oc3ccc(F)c(Cl)c3)C(=O)N2C[C@H]2CCCO2)c1 248147185 XPLOMJYWDYCODW-LPTQZCDUSA-N 435.879 4.006 0 50 IIAA CC(C)(C)N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=Cc3ccccc3N1[C@H]2C(=O)c1ccccc1Cl 248259779 VVJOFZYHVPYVJR-IVAOSVALSA-N 434.923 4.207 0 50 IIAA CC[C@H](C)ON1C(=O)[C@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 254401354 CZXJFLFCDWFFTH-JPCSDYIBSA-N 441.953 4.163 0 50 IIAA CCOCCN1CCN(C(=O)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2C)CC1 467276444 BPUHZCHXNBICTI-UHFFFAOYSA-N 444.963 4.087 0 50 IIAA CCCC[C@H](NC(=O)CCCCCc1ccc(I)cc1)C(=O)O 2325734117 ZJVVFPOAQNGMJF-INIZCTEOSA-N 431.314 4.154 0 50 IIAA CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1OCC 1113286 RLYWBKAFFDRAMQ-UHFFFAOYSA-N 446.569 4.301 0 50 IIAA O=C(Cn1cnc2ccc(Br)cc2c1=O)Nc1cc(Cl)cc(Cl)c1 4542322 JNJPIMJOLAZZKT-UHFFFAOYSA-N 427.085 4.105 0 50 IIAA CCOC(=O)[C@@]1(CCc2ccccc2)CCCN(C(=O)CCn2cnc3ccccc32)C1 12448824 FHEQOULWVWOPDZ-AREMUKBSSA-N 433.552 4.231 0 50 IIAA COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1 12855551 KSSKCUHLYVQVHO-UHFFFAOYSA-N 429.520 4.144 0 50 IIAA O=C(NC1CCCCC1)c1c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)sc2c1CCCC2 17097106 IALBRZJPQVODKF-JKSUJKDBSA-N 430.570 4.295 0 50 IIAA C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=S)NCCc2ccccc2)cc1 17097693 DOIIOLYBRIYDRC-HDICACEKSA-N 431.627 4.167 0 50 IIAA CCc1c(C)sc(NC(=O)[C@@H]2C3CCC(CC3)[C@@H]2C(=O)O)c1C(=O)NC1CCCC1 17098108 FPNWZPLAVVKTCI-PCHAPFSGSA-N 432.586 4.367 0 50 IIAA NC(=O)Nc1ccc(CNC(=O)c2ccccc2CSc2nc3ccccc3[nH]2)cc1 498527672 RMBUCUCODALTPY-UHFFFAOYSA-N 431.521 4.276 0 50 IIAA Cc1ccc2nc(-c3ccccc3)cc(C(=O)NCCc3nnc(S)n3C3CC3)c2c1 731444030 ZGTSDTLBZQJHTJ-UHFFFAOYSA-N 429.549 4.398 0 50 IIAA Cn1nc(C(F)(F)F)cc1C(=O)N1CCC[C@]2(CCc3cnc(-c4ccccc4)nc32)C1 2356157513 JHBYGAAJDSPEMX-QFIPXVFZSA-N 441.457 4.016 0 50 IIAA CC(C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 808269 PFWXGYLHFWNDIN-UHFFFAOYSA-N 431.539 4.085 0 50 IIAA Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCNC(=O)c1cc2ccccc2oc1=O 1076207 BMRVDOUFKKHOIW-UHFFFAOYSA-N 430.382 4.454 0 50 IIAA biogenic,in-vitro COc1cc(NC(=S)NC(=O)c2ccccc2C)ccc1NC(=O)c1cccs1 1148161 UPHDMXMTXXQCMA-UHFFFAOYSA-N 425.535 4.444 0 50 IIAA CSc1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)c1 1161056 IAPKRPQKPOCRPC-UHFFFAOYSA-N 444.553 4.377 0 50 IIAA COc1ccc(OS(=O)(=O)c2ccc(C)cc2)c(/C=C2/N=C(c3ccccc3)OC2=O)c1 2814822 GEGNSAZNYIZZPC-RCCKNPSSSA-N 449.484 4.116 0 50 IIAA CC1CCC(N2CC(=O)N(Cc3ccc4c(c3)OCO4)[C@H](c3ccc(F)cc3)C2=O)CC1 3038622 AOVPMYGYYZHBID-XWKHCGOCSA-N 438.499 4.045 0 50 IIAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)c2c(C)nc3ncccn23)CC1 11662445 MWJITVGQSVZZHX-UHFFFAOYSA-N 449.599 4.057 0 50 IIAA Cc1cnc(-n2ncc(C(=O)N(C)CCc3ccccn3)c2C2CC2)nc1-c1cccs1 12054149 PPDVCORNZBCHSS-UHFFFAOYSA-N 444.564 4.286 0 50 IIAA CCc1nc(C)ccc1OCC(=O)N1CCC(CCC(=O)N(C)Cc2ccccc2)CC1 12304248 ILACUYUUUGGXIV-UHFFFAOYSA-N 437.584 4.009 0 50 IIAA Cc1ccc(Nc2nc(C(N)=O)c(NC(=O)c3cccc(Br)c3)s2)cc1 12461697 JOZYMMCUGUDUST-UHFFFAOYSA-N 431.315 4.309 0 50 IIAA CN(CC[C@@H](O)c1ccccc1)C(=O)c1cn(C(c2ccccc2)c2ccccc2)nn1 12718541 LPFNXHQRRUTDQN-XMMPIXPASA-N 426.520 4.112 0 50 IIAA CCn1nc(C(=O)N(C)Cc2ccco2)c2c1CC[C@H](N1CC=C(c3ccccc3)CC1)C2 14540906 RPZNBAQNPNXOCX-QFIPXVFZSA-N 444.579 4.415 0 50 IIAA O=C(COc1cccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1)c1ccc(Br)cc1 17987236 JPZODDCFKCFDAL-OALUTQOASA-N 442.309 4.390 0 50 IIAA O=C(NCCn1cccc1-c1nc(-c2ccc3c(c2)OCO3)no1)c1ccccc1Cl 169754433 UNBRWYWTXGUVFR-UHFFFAOYSA-N 436.855 4.017 0 50 IIAA COc1ccc(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@H](c4ccccc4)[C@H]3C2=O)cc1 245238617 WMUKCJWSARQGPN-YPAWHYETSA-N 434.879 4.400 0 50 IIAA 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 888090879 YOIYNKDARMAMBK-NICSQJAWSA-N 448.600 4.070 0 50 IIAA CC[C@]1(C(=O)NCc2csc3c2CCCC3)C[C@H]2CC[C@@H]1N2C(=O)c1cc(C)on1 1704335069 KVJTVZXEODFEMG-CGYQNGNCSA-N 427.570 4.013 0 50 IIAA CC1CCN(c2ccc(C(=O)NS(=O)(=O)c3c[nH]c4cc(Cl)ccc34)cc2)CC1 1875342984 BQOOYMZGAXPDPZ-UHFFFAOYSA-N 431.945 4.176 0 50 IIAA O=C(N=[S@@]1(=O)CCCN(c2nc3cccc(F)c3o2)CC1)[C@H]1CCc2cc(F)ccc21 2332239191 ZRHINJIOOCMIMT-NMEJYPJZSA-N 445.491 4.041 0 50 IIAA CCOc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)cc2)cc1 1076120 KOYJPFJRSICORB-UHFFFAOYSA-N 440.521 4.171 0 50 IIAA CCc1cccc(C)c1NC(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O 1076253 LNKWLMZHDYSACJ-UHFFFAOYSA-N 439.375 4.033 0 50 IIAA O=C(Nc1ccccc1N1CCOCC1)c1cc(I)ccc1Cl 1116719 HONPLJSQOWHPCT-UHFFFAOYSA-N 442.684 4.034 0 50 IIAA Cn1ncc2c1ncn1nc(-c3cccc(COc4ccc(Br)cc4)c3)nc21 2800317 CYVXWYNVYNCBFF-UHFFFAOYSA-N 435.285 4.020 0 50 IIAA COc1cccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccc(C)cc2)c1 2814974 QBAFULYVCZTHQL-UHFFFAOYSA-N 442.581 4.206 0 50 IIAA CCOC(=O)c1c(NC(=O)CSc2nnc(COc3ccccc3)o2)sc(C)c1C 2875727 WLGHASKFDIIJHU-UHFFFAOYSA-N 447.538 4.234 0 50 IIAA O=C(c1cccs1)N1CCOc2ccc(CN3CCN(c4ccccc4)CC3)cc2C1 11787101 JEISBWNCXMMFAP-UHFFFAOYSA-N 433.577 4.105 0 50 IIAA Cc1ccc(-c2nn(-c3cccc(F)c3)cc2CN(C)CCCCN2CCOCC2)o1 11879704 UHBOEFQHIRUCOA-UHFFFAOYSA-N 426.536 4.124 0 50 IIAA CC(=O)c1cccc(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)c1 12475164 ZXCUIGYLYGVHCJ-UHFFFAOYSA-N 446.551 4.330 0 50 IIAA COC(=O)c1ccc(CN2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)cc1 12596433 CHKIXBDGFYQSHP-UHFFFAOYSA-N 435.549 4.447 0 50 IIAA CCN(CC)C[C@@H](O)COc1cc(CNCc2ccc(C(F)(F)F)cc2)ccc1OC 14977041 UDZHTHRQENAAAL-HXUWFJFHSA-N 440.506 4.085 0 50 IIAA Cc1cccc(OCCOc2ccc(Br)cc2/C=C2\SC(=N)NC2=O)c1 15800648 KHQOBAWURBGZGE-BOPFTXTBSA-N 433.327 4.354 0 50 IIAA COc1cccc(CCN2C(=O)CC[C@@H]3CN(Cc4cn(C)c5ccccc45)CC[C@@H]32)c1 19744665 DKAXOHQCPBABOD-BWKNWUBXSA-N 431.580 4.243 0 50 IIAA O=C(Nc1cccc2ccccc12)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 101465270 QGXRMOATNJAHIP-YHZVTLNSSA-N 438.527 4.421 0 50 IIAA CN1c2cc(C(=O)Nc3ccc(Br)cc3)ccc2C(=O)N2CCCCC[C@H]21 169766273 DEOADXXRTFIVNJ-IBGZPJMESA-N 428.330 4.494 0 50 IIAA CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=Cc3cc(Cl)ccc3N1[C@H]2C(=O)c1cccs1 248210988 DHFHICQQFCQDAA-FRYIKTPZSA-N 440.952 4.270 0 50 IIAA Cc1ccc(N2CCC[C@@H](NC(=O)c3cc(C4CC4)nc4c3cnn4C(C)C)C2=O)cc1 742008944 VYJGSIGUKBAYNL-OAQYLSRUSA-N 431.540 4.123 0 50 IIAA Cc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)N3CC[C@@](O)(c4ccc(F)cc4)C3)c12 776990756 HMALDSZZEDQANG-VWLOTQADSA-N 438.547 4.491 0 50 IIAA COC12CC3C[C@@H](C1)C(NC(=O)c1cc(-c4cccs4)nc4c1c(C)nn4C)[C@@H](C3)C2 1875252134 CJHJMDVJUMKQNP-PMGUQGTPSA-N 436.581 4.329 0 50 IIAA Cc1nsc2ncc(C(=O)Nc3cc(Br)cc(C(=O)N4CCCC4)c3)cc12 1875261328 SPPAMWHWIAAELC-UHFFFAOYSA-N 445.342 4.251 0 50 IIAA CC(C)[C@@H](C(=O)N1C[C@@H](C)Oc2ccc(C(F)(F)F)cc21)N1Cc2ccccc2C1=O 1875354738 NMHXQPSLDLFPRY-VLIAUNLRSA-N 432.442 4.500 0 50 IIAA Cc1ccc(OCC(=O)Oc2ccc3c4c(c(=O)oc3c2)CCC4)c(Br)c1 943611 MEXJRIAZLMITHO-UHFFFAOYSA-N 429.266 4.337 0 50 IIAA COc1cc(C)c(C)cc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2Cl)CC1 1075336 OMCSVGVMUOLDAP-UHFFFAOYSA-N 429.369 4.130 0 50 IIAA CN1CCC[C@@H](CN(C)Cc2cn(Cc3ccccc3)nc2-c2ccc3c(c2)OCO3)C1 11843395 BQKOWUJRGQHUQO-OAQYLSRUSA-N 432.568 4.101 0 50 IIAA COc1cc(Cl)c(CN2CCC[C@](CO)(Cc3ccc(F)cc3F)C2)cc1OC 12582592 ZGUMIQVDDKJTDA-QFIPXVFZSA-N 425.903 4.453 0 50 IIAA COc1cc(CN(C)Cc2nc(C)cs2)ccc1OC[C@H](O)CN1CCCCCCC1 15079155 ICLSWUTXFWJKTD-OAQYLSRUSA-N 447.645 4.098 0 50 IIAA CC[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)c2C(=O)N2CCCCC2)C1 19641842 XPAPAWNMHPOEEQ-ZACQAIPSSA-N 444.597 4.495 0 50 IIAA COc1ccc(-c2cc(N3CCC[C@H](NC(=O)c4ccc5ncccc5c4)C3)[nH]n2)cc1 169753684 QQDOLDQWNGOVJU-FQEVSTJZSA-N 427.508 4.032 0 50 IIAA O=C(Cc1c[nH]c2ccccc12)N1CCCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1 169755636 MUPUMIFOBMSCKF-UHFFFAOYSA-N 433.943 4.493 0 50 IIAA O=C(Nc1ccc(F)c(F)c1)c1cc2n(n1)C[C@@H](c1ccc(Br)cc1)OC2 169775365 URICFKMWTATQAC-SFHVURJKSA-N 434.240 4.448 0 50 IIAA CCc1nc2ccccc2n1CC(=O)N1CCC2(CC1)CCN(C(=O)OC(C)(C)C)CC2 170611389 CYHCJMXIOIFFHQ-UHFFFAOYSA-N 440.588 4.238 0 50 IIAA Cc1ccc(NC(=O)N2CCC[C@H](N(C)C(=O)OC(C)(C)C)C2)c(OC[C@H]2CCCO2)c1 170621681 AMEQMQYNBNHQSC-RBUKOAKNSA-N 447.576 4.416 0 50 IIAA C[C@H]1C[C@@H]1C(=O)Nc1ccc(C(=O)N(C)C2C[C@@H]3CC[C@H](C2)N3C(=O)OC(C)(C)C)cc1 242047929 VRIUPVAZXAIFQG-MBGGAARQSA-N 441.572 4.284 0 50 IIAA COc1cc2c(cc1OC)-c1[nH]nc(C(=O)N[C@H](CC(C)C)c3nc4ccccc4[nH]3)c1C2 248272756 QUSUARBEDWVNPN-LJQANCHMSA-N 445.523 4.392 0 50 IIAA CCCCS[C@H]1CCCC[C@H]1OC(=O)CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 263586684 WXRHXRQJLTZHBC-PSBKLILYSA-N 432.630 4.045 0 50 IIAA biogenic O=C1/C(=C/N[C@H](c2ccccc2)c2ccncc2)c2ccccc2C(=O)N1c1ccccn1 917055078 SKSPWYRIWBLCHF-UWFGVWCKSA-N 432.483 4.384 0 50 IIAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@H]4[C@@H](CCN4C)C3)c12 1875318588 URZXHDYOZSACSD-KXBFYZLASA-N 444.457 4.383 0 50 IIAA O=S(=O)(c1cnn(-c2ccc(Cl)c(F)c2)c1)N1CCC[C@@H]1c1cc(F)ccc1F 2325818782 ZBOYJLLUZLAOBA-LJQANCHMSA-N 441.862 4.469 0 50 IIAA C=CC(=O)Nc1cccc(C(=O)N2CCc3cc(Br)c(O)cc3[C@H](C)C2)c1 2325888917 MSJGHWGFKOJWMO-CYBMUJFWSA-N 429.314 4.081 0 50 IIAA COC(=O)C1=CN(C2CCCCC2)C=C(C(=O)OC)C1c1ccc(Br)cc1 1119987 BCVXAVACURLBRZ-UHFFFAOYSA-N 434.330 4.295 0 50 IIAA CCOC(=O)c1c(NC(=O)c2ccccc2I)sc(C)c1C 1193008 OQHBVXZUUICYLA-UHFFFAOYSA-N 429.279 4.399 0 50 IIAA C[C@@H](c1nccs1)N1C(=O)c2cccc(N3CCN(C4CCCCCC4)CC3)c2C1=O 11787375 ILGYTTZKVPPRNY-KRWDZBQOSA-N 438.597 4.345 0 50 IIAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)Cc2ccncc2)CC1 11822095 ONNMMGYWZPLVKU-UHFFFAOYSA-N 428.580 4.269 0 50 IIAA CC[C@@H]1CCCCN1C(=O)c1cc(NC(=O)COC)cc2nc(-c3cccnc3)n(CC)c12 12182460 DGNBLSIVDPDRNF-LJQANCHMSA-N 449.555 4.108 0 50 IIAA COc1cc(C(=O)NC2CC(C)(C)CC(C)(C)C2)ccc1OC1CCN(C(C)=O)CC1 12300293 KQTJQOYRZOFACQ-UHFFFAOYSA-N 430.589 4.420 0 50 IIAA COc1ccc(-n2ccnc2CN(C)CC2CCN(CCc3ccccc3OC)CC2)cc1 12304861 LSYFYUOKDISUOE-UHFFFAOYSA-N 448.611 4.276 0 50 IIAA Cc1c([C@@H](C)NCc2ccc(Sc3nncn3C)o2)cnn1-c1ccc(F)cc1F 12459786 FKCKEWOCEZHDCZ-GFCCVEGCSA-N 430.484 4.182 0 50 IIAA CCCNc1cnc2c(c1)c(NC(=O)C1CCC1)c(C(=O)OC)n2CCc1ccccn1 14744273 RXQUSUGCPXNZEM-UHFFFAOYSA-N 435.528 4.021 0 50 IIAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccc(C(=O)N2CCOCC2)cc1 14832790 BRNXCFOPCMVGCX-UHFFFAOYSA-N 437.323 4.264 0 50 IIAA CCN(CCn1cccn1)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2 15064918 SCFLVDOYQPPRKJ-UHFFFAOYSA-N 429.524 4.046 0 50 IIAA COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2c(F)cccc2F)CC1 20388997 HUZOJCLKTNNTOQ-UHFFFAOYSA-N 426.467 4.259 0 50 IIAA CC(C)OC(=O)CCC/C=C/C[C@@H]1[C@@H](O)C[C@H](O)[C@@H]1CC[C@H](O)CCc1ccccc1 33838860 GGXICVAJURFBLW-JDDISNENSA-N 432.601 4.186 0 50 IIAA in-vitro O=C(NCCn1cccc1-c1nc(-c2ccc3c(c2)OCO3)no1)c1cccc(Cl)c1 169754432 CNSCNSUBNYTWEK-UHFFFAOYSA-N 436.855 4.017 0 50 IIAA Cn1nccc1[C@@H]1OCC[C@H]1CNC(=O)COc1ccc(-c2ccccc2)cc1Cl 225573829 LQMOKJCKHNBGMU-FDDCHVKYSA-N 425.916 4.013 0 50 IIAA Cc1cc(-c2ccnc(-n3ncc(C(=O)N4CCSCC4)c3C3CC3)n2)c(C)s1 299780005 LTAIUSQWZZDTFV-UHFFFAOYSA-N 425.583 4.074 0 50 IIAA CN(Cc1cc(F)cc(F)c1)C(=O)C(=O)Nc1ccccc1CN1CCc2ccccc21 434570268 QYWLFJZSFQCHDX-UHFFFAOYSA-N 435.474 4.125 0 50 IIAA C[C@@H]1Oc2ccccc2[C@H]1NC(=O)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 808813215 FGTWUAGJPNDVAS-BTYIYWSLSA-N 436.537 4.290 0 50 IIAA CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C[C@@H](C)C(=O)O 1248379377 KEXUXKNARJSTMZ-HMFYCAOWSA-N 425.525 4.081 0 50 IIAA O=C(Cc1cccnc1)N1CCC[C@@H]([C@@H]2CCN(C(=O)c3ccc4ccccc4c3)C2)C1 2325818000 NXYUWBADVMOOHY-JWQCQUIFSA-N 427.548 4.178 0 50 IIAA CCOc1ccc(OCc2cccc(C(=O)N3N=C(C(F)F)C[C@@]3(O)C(F)F)c2)cc1 652709 QHYYQTGNPDPITI-OAQYLSRUSA-N 440.393 4.085 0 50 IIAA Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1F 664106 QWGSUJHTSNFMRT-UHFFFAOYSA-N 435.322 4.038 0 50 IIAA COc1ccc(CN(CCc2ccccc2)S(=O)(=O)c2cccc3nsnc23)cc1 1050232 UPPXXSKVXGNHPH-UHFFFAOYSA-N 439.562 4.134 0 50 IIAA COc1ccc(CNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 1096443 YPPYZYWXUIUOBB-RUZDIDTESA-N 432.545 4.399 0 50 IIAA COC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 1104405 LANAMKFJBDRFRV-NRFANRHFSA-N 436.899 4.336 0 50 IIAA COc1cc(Cl)c(S(=O)(=O)N2CCN(c3ccc(C)c(C)c3)CC2)cc1Cl 1114764 IEUKGJFSGHUWSF-UHFFFAOYSA-N 429.369 4.130 0 50 IIAA Cc1cccc(C(=O)NC(=S)Nc2ccc(I)cc2Cl)c1 1174077 LNKTUDODFPRJBZ-UHFFFAOYSA-N 430.698 4.380 0 50 IIAA Cc1ccc(/C=C2/N=C(SCC(=O)NCc3ccccc3)N(CC(C)C)C2=O)s1 2786079 JOASYOCDNPQGAY-YBFXNURJSA-N 427.595 4.301 0 50 IIAA C[C@H](NC(=O)c1cc(-c2ccccn2)nc2ccc(Br)cc12)[C@H]1CCCO1 2867537 HQROLVLIUKWAKJ-RNODOKPDSA-N 426.314 4.357 0 50 IIAA Cc1ccccc1NC(=O)Nc1ccnn1C1CCN(C2CSCCSC2)CC1 11878211 HFTGGUPVWYBXPJ-UHFFFAOYSA-N 431.631 4.321 0 50 IIAA OC[C@]1(Cc2ccc(F)cc2F)CCCN(Cc2ccc(Oc3ncccn3)cc2)C1 12053064 GOGYDIJEXXDSLB-DEOSSOPVSA-N 425.479 4.364 0 50 IIAA COc1cc(CN(Cc2cccnc2)C(=O)c2ccc(F)cc2)ccc1O[C@@H]1CCOC1 12456767 ZAUSQBSDEHSEFY-JOCHJYFZSA-N 436.483 4.240 0 50 IIAA Oc1cccc(N2CCN(C(=S)Nc3ccc(Br)cc3Cl)CC2)c1 17095117 RZFGRZRHRPENAV-UHFFFAOYSA-N 426.767 4.327 0 50 IIAA O=C(Cc1ccccc1)Nc1ccnn1C1CCN(Cc2nc3c(s2)CCCC3)CC1 19218400 AFFKJWVUUSWTRR-UHFFFAOYSA-N 435.597 4.237 0 50 IIAA COc1cc(OC)c(OC)cc1CN1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 19889298 DKQMTXIGUPDFMF-UHFFFAOYSA-N 446.547 4.337 0 50 IIAA CCOC(=O)c1sc(NC(=O)CC(c2ccccc2)c2ccccc2)c(C(N)=O)c1C 22063862 FQNMPPQXWLWZIN-UHFFFAOYSA-N 436.533 4.493 0 50 IIAA CC/C=C(/C)C(=O)N1CSC[C@H]1C(=O)N1CCC(c2c(C)[nH]c3ccccc23)CC1 170620837 GIRCSCFURLNXGS-KGSBYCFNSA-N 425.598 4.440 0 50 IIAA CC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=C(C)c3cc(C)ccc3N1[C@H]2C(=O)c1cccs1 245256508 QFBQOHYYDQZFSX-KCJGJZAOSA-N 434.561 4.313 0 50 IIAA C[C@H](NC(=O)c1ccnc(OCC(F)(F)F)c1)c1noc(-c2ccc(Cl)cc2)n1 430478544 NFRYKZBOOPDCEG-JTQLQIEISA-N 426.782 4.217 0 50 IIAA C[C@H](NC(=S)N1CCN(CC(F)(F)C(F)F)CC1)c1ccc(Cl)cc1Cl 733906506 UKKOPHFWLBEROU-JTQLQIEISA-N 432.314 4.447 0 50 IIAA CN(c1nnc(-c2cnccn2)n1C[C@H]1CC=CCC1)C1CCN(Cc2ccccc2)CC1 1875335023 PHGYZXFPYNJOFA-QFIPXVFZSA-N 443.599 4.192 0 50 IIAA Cc1c([C@H](C)NC(=O)c2ccc(N3CCO[C@@]4(COC(C)(C)C4)C3)nc2)oc2ccccc12 2325825380 NXISIKDRAFXSKD-HFJWLAOPSA-N 449.551 4.402 0 50 IIAA O=S(=O)(Nc1ccc(F)cc1-c1nc2ccccc2s1)c1cnn2c1CCCC2 2325841255 LQOSGRRYIRYKFS-UHFFFAOYSA-N 428.514 4.436 0 50 IIAA O=C(O)C[C@H](NC(=O)[C@H]1C[C@]12CCc1cc(Br)ccc12)c1ccc(F)cc1 2325876050 JFTRNOSWIJCPKG-LQWHRVPQSA-N 432.289 4.124 0 50 IIAA COC(=O)c1c(C)oc2cc(Br)c(OCC(=O)OCc3ccccc3)cc12 623940 WRXYZAQNPOFMBV-UHFFFAOYSA-N 433.254 4.413 0 50 IIAA biogenic O=C(CSCc1ccccc1)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 1130829 SQLCDTHHHLLRSS-UHFFFAOYSA-N 440.590 4.080 0 50 IIAA O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)N1CCCCC1 1160802 KVJVTRUXVAMPEE-UHFFFAOYSA-N 441.380 4.197 0 50 IIAA Cc1ncc2c(c1CNC(=O)c1cncs1)CCN(C(=O)c1ccc(C(C)(C)C)cc1)C2 11976376 BGXZOCSZSBWMJQ-UHFFFAOYSA-N 448.592 4.273 0 50 IIAA COc1cc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)ccc1O 12091354 PZRWXJZKCCPMAM-UHFFFAOYSA-N 448.567 4.396 0 50 IIAA CC1(C)C[C@@H](CN2CCC(CCC(=O)N3CCN(c4ccccc4)CC3)CC2)CCO1 12207192 NHJHXGBAVLFGNC-QHCPKHFHSA-N 427.633 4.033 0 50 IIAA c1ccc(CO[C@@H]2[C@H]([C@@H]3COC4(CCCCC4)O3)O[C@@H]3OC4(CCCCC4)O[C@@H]32)cc1 12661354 OAEPJJXLQXXGMV-LHGONGGSSA-N 430.541 4.448 0 50 IIAA biogenic O=C1N[C@H](c2ccc(Cl)cc2)[C@H](C(=O)c2ccc(Cl)cc2)[C@@](O)(C(F)(F)F)N1 13597551 ZNMZCTBQRLPDHG-CKEIUWERSA-N 433.213 4.097 0 50 IIAA O=C1CC[C@H](CCNCc2cccc(C(F)(F)F)c2)N1[C@H]1CCN(Cc2ccccc2)C1 14888596 OVSAVFPCSWXTAE-PKTZIBPZSA-N 445.529 4.451 0 50 IIAA CN1CCN(C(=O)c2cc(COc3ccc4c(c3)CCCC4)on2)C[C@@H]1c1ccccc1 14981334 GVBNOYPKYGREFM-RUZDIDTESA-N 431.536 4.261 0 50 IIAA COCc1ncc(CN2CC[C@@H](c3ccnc(-c4ccc(-c5ccn[nH]5)cc4)c3)C2)cn1 65409598 GLDKBGVCNCKRTI-JOCHJYFZSA-N 426.524 4.065 0 50 IIAA Cc1cccc(C(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@H]2c2ccsc2)c1 170618436 DGZZLNNVMPQPQP-NRFANRHFSA-N 439.562 4.420 0 50 IIAA Cc1ccc(NC(=O)C2CCC(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)CC2)cc1Cl 239203509 SNQKOBFWJCADOG-BMIBTFCSSA-N 438.955 4.199 0 50 IIAA Cc1sc(Br)c(C(=O)N2CCC(CN3C[C@H](C)O[C@@H](C)C3)CC2)c1C 241784825 RXAYQWSDHYABQT-STQMWFEESA-N 429.424 4.089 0 50 IIAA CCOc1ccc([C@@H]2C[C@H]2C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)cc1 1775964759 BQVJKFSOFDSSBH-MQNAVGNWSA-N 442.581 4.248 0 50 IIAA Cc1cncc(CC(=O)N2CCC[C@H]([C@H]3CCCN(C(=O)c4ccc5[nH]ccc5c4)C3)C2)c1 1875360833 MFIYZCXLVLVACF-ZEQRLZLVSA-N 444.579 4.205 0 50 IIAA Cc1cc(CN2CC[C@H](C(=O)O)[C@@H](C(=O)O)C2)cc(C)c1OCc1ccccc1Cl 2325865760 PGOVKXCFUCUBGY-OALUTQOASA-N 431.916 4.143 0 50 IIAA CC(C)Oc1ccc(-c2nc3s/c(=C\c4ccc(Cl)c(Cl)c4)c(=O)n3n2)cc1 2533325 BRBWNYACXOWVCA-YVLHZVERSA-N 432.332 4.460 0 50 IIAA O=C1/C(=c2/sc3nc4ccccc4n3c2=O)c2ccccc2N1Cc1ccc(Cl)cc1 5358758 UYEKEGUJKMQFFI-QZQOTICOSA-N 443.915 4.027 0 50 IIAA Cc1ccccc1C(=O)N[C@H](C)c1nnc2n1CCN(Cc1cc3ccccc3s1)CC2 11814448 YIHVIMNWQXNXHE-GOSISDBHSA-N 445.592 4.351 0 50 IIAA COc1ccc([C@@H](C)NC(=O)C2CCN(c3nc(C)c4ccc(OC)cc4n3)CC2)cc1 11814530 BFJWFCALXYVZAS-MRXNPFEDSA-N 434.540 4.049 0 50 IIAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)CCC(F)(F)F)O3)n1 11882523 JVKRMWVSHDSYMC-LBPRGKRZSA-N 431.867 4.281 0 50 IIAA COc1cc(NC(=O)CC[C@@H]2CCCN(C(=O)c3ccc(OC)c(F)c3)C2)cc(OC)c1 11932825 XIENJECPSPIKIU-INIZCTEOSA-N 444.503 4.123 0 50 IIAA Cc1cnc(C)c(-c2ccc(F)c3c2O[C@H](CNC(=O)Cc2c[nH]c4ccccc24)C3)n1 11974074 ISOHIZGVDZTVBT-KRWDZBQOSA-N 430.483 4.043 0 50 IIAA O=C(Nc1ccc(Oc2ccccc2F)cc1)C1CCN(C(=O)[C@H]2CCCCO2)CC1 12058447 OZIONQOWXGSMQD-JOCHJYFZSA-N 426.488 4.364 0 50 IIAA COc1ccc(CCN(C)[C@@H]2CCCN(C(=O)Nc3ccc(F)cc3F)C2)cc1OC 12592736 ZVRRYRZOZQDHDJ-GOSISDBHSA-N 433.499 4.153 0 50 IIAA COc1ccc(-c2nc(CN3CCCC[C@@H]3CCN3CCCC3=O)c(C)o2)c(OC)c1 12711370 OBISNQFKJDUNJH-GOSISDBHSA-N 427.545 4.034 0 50 IIAA COc1ccccc1OCCOc1ccc(Br)cc1/C=C1\SC(=N)NC1=O 15800330 CREWQCBTWHWZHO-BOPFTXTBSA-N 449.326 4.054 0 50 IIAA O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 54254217 INVQXOUFFCUBQI-UHFFFAOYSA-N 433.939 4.332 0 50 IIAA C[C@@H](CNC(=O)c1ccc2c(c1)OCO2)Oc1cccc(CN(C)Cc2cccs2)c1 55036606 AQAUSVNDNCLAAF-KRWDZBQOSA-N 438.549 4.306 0 50 IIAA O=C1C[C@@H](N2CCC(c3nc4ccccc4s3)CC2)C(=O)N1c1ccc(Cl)cc1 100644359 KLMLSJGHXCBOAO-GOSISDBHSA-N 425.941 4.461 0 50 IIAA O=C(Oc1ccc(Br)cc1)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 100918130 TWNZNTLBZFMBAY-KODHJQJWSA-N 440.293 4.204 0 50 IIAA O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H](c4ccccc4)[C@@H](C3)[C@H]2C1=O)Nc1ccc(Cl)cc1Cl 101960384 JPLFFVNLURDJJN-RJVYKLGNSA-N 443.330 4.357 0 50 IIAA CCO[C@@H]1C[C@](NC(=O)OC(C)(C)C)(C(=O)NCCc2cc3ccccc3o2)C1(C)C 170602296 LWZZSISHVDMESO-DVECYGJZSA-N 430.545 4.190 0 50 IIAA CCC(CC)C(=O)N1N=C(c2ccccc2NS(C)(=O)=O)C[C@H]1c1cccc(C)c1 170619410 SJSRGOSXONKWPG-QFIPXVFZSA-N 427.570 4.480 0 50 IIAA O=c1[nH]nc(NCc2cn(-c3ccccc3)nc2-c2cccc(Br)c2)s1 225569221 KWFAEQVSYMTXSM-UHFFFAOYSA-N 428.315 4.059 0 50 IIAA Cc1ccc(C(=O)COc2ccccc2N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1C 239121198 JMNKGSOXWPMTKI-WXIZQPGUSA-N 427.500 4.123 0 50 IIAA Cc1ccc(/C=C2/C(=O)N3c4ccccc4[C@@]45CCN6CC7=CCO[C@@H]2[C@H]([C@H]34)[C@H]7C[C@H]65)cc1 245226052 GFIRKZRNWVSINQ-WRIMFVRDSA-N 436.555 4.094 0 50 IIAA O=C1CCc2cc(NC(=O)[C@H](NC(=O)OCc3ccccc3)c3ccccc3)ccc2N1 737792141 GZJYYWVGWRROQP-HSZRJFAPSA-N 429.476 4.178 0 50 IIAA Cc1cccc(N2CCN(C(=O)c3sc4ccccc4c3C[S@](C)=O)C[C@@H]2C)c1 1875253766 HJBGVJULPAVQAW-ADKRDUOOSA-N 426.607 4.439 0 50 IIAA CCc1ccc(CN(C)C(=O)C[S@@](=O)Cc2csc(COc3ccccc3)n2)cc1 1875262163 ANIUZUOHKRPVAZ-PMERELPUSA-N 442.606 4.192 0 50 IIAA COc1ccccc1-c1cc(C(=O)N2CCC[C@H](CNC(=O)Nc3ccc(C)cc3)C2)n[nH]1 2325709307 ANIVRNPRXHFVST-GOSISDBHSA-N 447.539 4.068 0 50 IIAA COc1ccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1Cl 1173726 GFJGLGOGDPRTJK-UHFFFAOYSA-N 437.732 4.060 0 50 IIAA COc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(OC)c3OC)cc2)c1OC 1183868 HYGSAPGDVWNJMP-UHFFFAOYSA-N 436.464 4.226 0 50 IIAA COc1ccc(Cl)cc1Nc1nc(N)nc(CC(=O)CSc2ccc(C)cc2)n1 1242081 IHNQYKLUQUDLGQ-UHFFFAOYSA-N 429.933 4.072 0 50 IIAA CCc1sc(-c2nnc(SCC(=O)NCC(C)C)n2CC)cc1Br 2791419 NAACFGGIUSVDTG-UHFFFAOYSA-N 431.425 4.216 0 50 IIAA Cc1cc(Cl)ccc1OCCCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 2818366 DPRMHASPWBUDRQ-UHFFFAOYSA-N 436.961 4.231 0 50 IIAA CCCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCOC)cc1 2851630 IEUKEGACSLUXBX-HXUWFJFHSA-N 427.884 4.427 0 50 IIAA O=C(NCCn1ccnc1)[C@H]1CC12CCN(Cc1ccc(-c3ccccc3Cl)o1)CC2 12246303 JYLRZKIIEXSWTE-HXUWFJFHSA-N 438.959 4.215 0 50 IIAA Cc1cccc2nc(CNCc3c(C(=O)N4CCCCCCC4)nc4sccn34)cn12 12433749 LJNLZZRVJJSRSB-UHFFFAOYSA-N 436.585 4.048 0 50 IIAA COC(=O)c1ccc(CN2CC[C@H](N3CCC(Cc4ccccc4)CC3)CCC2=O)cc1 14986933 MDQCOKYOHJTFRR-RUZDIDTESA-N 434.580 4.309 0 50 IIAA COCCN(Cc1csc(C(C)=O)c1)CC1CCN(Cc2ccccc2OC)CC1 15063513 WYRMGCFETFWCNG-UHFFFAOYSA-N 430.614 4.320 0 50 IIAA COc1ccc(-c2nc(CN3CCN(Cc4ccccc4OC)CC3)c(C)o2)c(F)c1 19789430 RHGXEBZCFCSSRF-UHFFFAOYSA-N 425.504 4.124 0 50 IIAA COc1ccc(O[C@@H](C)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 19849736 OTALUNUYQDVURD-NRFANRHFSA-N 430.548 4.396 0 50 IIAA COc1cccc(N2C[C@@H]3C[C@@H](c4c[nH]nc4-c4cccc(F)c4)N4CCC[C@@]34C2=O)c1 20449750 QISMBIDMAUVXMD-WVBBGBOVSA-N 432.499 4.167 0 50 IIAA CCc1nn2c(nnc3c(=O)n(CCc4c[nH]c5ccccc45)ccc32)c1-c1ccccc1 40388402 YDXASVRQJVXNEQ-UHFFFAOYSA-N 434.503 4.393 0 50 IIAA CCc1nn2c(ncc3c(=O)n(Cc4ccc(OC)cc4)ccc32)c1-c1ccc(F)cc1 40396730 LPXQLHNAURNXRR-UHFFFAOYSA-N 428.467 4.470 0 50 IIAA O=C(c1ccoc1)N1CCN(c2cc(-c3ccco3)nc3cc(-c4ccccc4)nn23)CC1 61943387 LRPGMVPQQLBMNE-UHFFFAOYSA-N 439.475 4.212 0 50 IIAA COc1cc2c(cc1OC)CC(=O)N(CCC(=O)Nc1ccc3nc(C(C)C)[nH]c3c1)C=C2 253406816 JHQBNYWWAKQOLQ-UHFFFAOYSA-N 448.523 4.088 0 50 IIAA biogenic COc1ccc2cc([C@@H]3CC(=O)Oc4c3c(C)cc3oc(=O)c5c(c43)CCC5)c(O)nc2c1 263586585 VYVATQGTQVDBDU-KRWDZBQOSA-N 443.455 4.294 0 50 IIAA biogenic O=C(Nc1ccc(F)cc1)N[C@@H]1CCN(c2cc(C(F)(F)F)nc(-c3ccccn3)n2)C1 301204812 RWWVPOWEBKYFNW-OAHLLOKOSA-N 446.408 4.097 0 50 IIAA NC(=O)Nc1ccc(CC(=O)Nc2nc3ccccc3n2CCCc2ccccc2)cc1 1875254394 VGTZPUHVXJYYNR-UHFFFAOYSA-N 427.508 4.341 0 50 IIAA O=C(c1cnc2c(cnn2Cc2cccc(Cl)c2)c1)N1CC[C@@]2(C1)OCc1ccccc12 1875261632 CAMGDBOHICVTEF-VWLOTQADSA-N 444.922 4.405 0 50 IIAA C[S@@](=O)(=NC(=O)c1cc(C(F)(F)F)ccc1F)C1CCN(C(=O)CC2CCC2)CC1 2332238680 HQHDMROMCMNDFP-PMERELPUSA-N 448.482 4.264 0 50 IIAA CC(=O)O[C@@H]1CC=C2[C@H](CC[C@H](C)[C@]2(C)Cc2c(O)cc(CO)c(C=O)c2O)C1(C)C 2332925159 XULYKWDONUXBJD-SAZCZTJFSA-N 430.541 4.286 0 50 IIAA CCN(CC)c1ccc(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)cc1 881904 QTUKPKRDAPXTMG-UHFFFAOYSA-N 436.375 4.431 0 50 IIAA Nn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1C1CCCCC1 1049770 UFOYFVDQSPCHAV-UHFFFAOYSA-N 433.887 4.443 0 50 IIAA Cc1ccc(N2C(=S)N(c3ccc(Cl)c(Cl)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 1115346 UTWXLWKYHILFFW-DLBZAZTESA-N 427.378 4.079 0 50 IIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)c2ccccc2)cc1 1119473 PPSGQOUIVTXWSQ-UHFFFAOYSA-N 438.549 4.454 0 50 IIAA COCCN(Cc1c(C)nn(C(C)C)c1C)C[C@H]1CCCN(C2Cc3ccccc3C2)C1 11662017 QZJDIFANILZEQY-HSZRJFAPSA-N 438.660 4.409 0 50 IIAA CCOC(=O)[C@]1(Cc2ccc(F)cc2)CCCN(C(=O)c2cccc(-n3cccn3)c2)C1 11818026 IFJTUJKIXJXBIH-VWLOTQADSA-N 435.499 4.040 0 50 IIAA COc1ccc(Cc2nc3ccccc3n2C2CCN(C(=O)/C=C/c3c[nH]cn3)CC2)cc1 12242303 MLOHFMNUHDROQA-DHZHZOJOSA-N 441.535 4.236 0 50 IIAA COc1ccc(OC2CCN(C(=O)C3CC3)CC2)c(C(=O)N(C)Cc2ccc(C)cc2)c1 12429601 DXUGFHPMWKFHAO-UHFFFAOYSA-N 436.552 4.056 0 50 IIAA O=C1NCCCC[C@@H]1N(Cc1cccc(OCc2cccc(F)c2)c1)C(=O)c1ccco1 14996645 RPATXVPGPDPIMP-QFIPXVFZSA-N 436.483 4.309 0 50 IIAA CCN(C[C@@H]1CCCO1)C1CCN(c2ccc(C(=O)NCc3ccccc3F)cc2)CC1 15000949 DUXZKCPNGLIGAE-DEOSSOPVSA-N 439.575 4.225 0 50 IIAA COc1ccccc1C(=O)N1CCN(Cc2nc(-c3ccc(OC)c(C)c3C)oc2C)CC1 15074005 LLKSTPQHFDRVQR-UHFFFAOYSA-N 449.551 4.242 0 50 IIAA COc1ccc(-c2ncc([C@@H]3C[C@H]4CN(c5ccccc5)C(=O)[C@]45CCCN35)cn2)cc1 15074857 AJEWBFMHNKHYBH-CHZKFRDHSA-N 426.520 4.095 0 50 IIAA Cc1nn(C)c(Cl)c1CN(CCN1CCCCC1)C[C@H]1CCCN(C2CCCC2)C1 19760205 MSUFHCGMVMMMSV-OAQYLSRUSA-N 436.088 4.324 0 50 IIAA COc1ccc([C@@H](NC(=O)c2ccc(CSc3nccn3C)o2)C(F)F)cc1F 170605722 DKNUVJAAQUYWGS-MRXNPFEDSA-N 425.432 4.189 0 50 IIAA CC(C)n1ncc2c(C(=O)Nc3ccc(-n4ccc(C(=O)O)n4)cc3)cc(C3CC3)nc21 236884889 XORGIPIBTCKNNN-UHFFFAOYSA-N 430.468 4.026 0 50 IIAA COc1ccc(F)c(C[C@]2(CCC(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)CCC(=O)N2)c1 244794854 QVDXCJMNOFMXEH-AYCKEJKLSA-N 430.564 4.233 0 50 IIAA O=S(=O)(Cc1nc(-c2ncc(C(F)(F)F)cc2Cl)no1)c1ccc(Cl)cc1 263640120 YIUWCZKGQGTREQ-UHFFFAOYSA-N 438.214 4.431 0 50 IIAA Cc1cc2c(C(=O)N[C@@H]3CCN(C(=O)c4ccnc(F)c4Cl)[C@H](C)C3)cccc2o1 1875382988 ANURWHMSCLWWCA-TZMCWYRMSA-N 429.879 4.352 0 50 IIAA CC1CCN(S(=O)(=O)c2ccc(NC(=O)COc3ccc4ccccc4c3)cc2)CC1 671003 OEHKMAUZOJDTIU-UHFFFAOYSA-N 438.549 4.278 0 50 IIAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(N2CCCC2)cc1 678547 JMTUNYJADCFWPY-UHFFFAOYSA-N 434.359 4.185 0 50 IIAA CCn1nc(C)c(NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(OC)cc4)nc23)c1C 1071552 XSCSTRCUZFHWAS-UHFFFAOYSA-N 440.454 4.428 0 50 IIAA Cc1cccc(Cn2nc(C)c(NC(=O)[C@@H](C)n3cc(Br)c(C)n3)c2C)c1 2785709 ZNYLNZUFFNGANA-MRXNPFEDSA-N 430.350 4.324 0 50 IIAA COC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OC)C1c1cccc(Cl)c1 2805676 KSCVLJFKNXBSJL-UHFFFAOYSA-N 427.884 4.062 0 50 IIAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(I)cn1 6427773 FUGROFZHIGWNNT-MRVPVSSYSA-N 437.064 4.399 0 50 IIAA CC1=C(C)C[C@@H](C(=O)Nc2cc(C(=O)OC(C)C)cc(C(=O)OC(C)C)c2)[C@@H](C(=O)O)C1 8454447 ZZAGQSGKZPKVQD-UXHICEINSA-N 445.512 4.203 0 50 IIAA O=C(Nc1cccc(N2CCC(NCCN3CCC[C@H](c4ccccc4)C3)CC2)c1)C1CC1 19608146 WIMLRTUCWOMSKD-DEOSSOPVSA-N 446.639 4.473 0 50 IIAA COc1ccc(-c2nc(CN3CCN(c4cc(C)cc(C)c4)C(=O)C3)c(C)o2)cc1OC 55211936 LJDFWGHWUXBKSQ-UHFFFAOYSA-N 435.524 4.133 0 50 IIAA COc1ccc([C@@H](C)NC(=O)c2cc3n(n2)C[C@H](c2ccc(Cl)cc2)OC3)cc1OC 169759684 LBBYVAHERHRYJP-JLCFBVMHSA-N 441.915 4.316 0 50 IIAA O=C(c1cc2ccccc2n1Cc1ccccc1F)N1CC[C@@H]2[C@@H](CCC(=O)N2C2CC2)C1 477794418 JEXFRSQGGBMTJS-GBXCKJPGSA-N 445.538 4.444 0 50 IIAA Cc1ccc(S(=O)(=O)N2CCC[C@]3(CCc4cnc(-c5ccccc5)nc43)C2)s1 1704311988 IPFZIWUOBGUUIL-QFIPXVFZSA-N 425.579 4.182 0 50 IIAA CC(=O)N1CCC2(CCc3c(N4CCC(F)(F)CC4)nc(-c4ccccc4)nc32)CC1 1857715870 MBWVUAMQPLLNTO-UHFFFAOYSA-N 426.511 4.205 0 50 IIAA CC(=O)N1CCC[C@@H](Cn2c(-c3cnccn3)cs/c2=N\c2ccc(F)c(Cl)c2)C1 1875255869 ZVWNXFBEJUVDNH-IAIVQWBNSA-N 445.951 4.290 0 50 IIAA COc1ccccc1NC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 642112 PLYFGVBDOXBKNU-UHFFFAOYSA-N 438.549 4.142 0 50 IIAA C[C@@H](Sc1nnc(Cc2ccccc2)n1Cc1ccccc1)C(=O)Nc1nccs1 1160184 RNWLVCCNOHMHGG-MRXNPFEDSA-N 435.578 4.493 0 50 IIAA COc1ccc(OC)c([C@H]2NC(=S)NC(C)=C2C(=O)Nc2cc(Cl)ccc2C)c1 1217205 XUEVWUBLCJGSLI-LJQANCHMSA-N 431.945 4.097 0 50 IIAA CCOC(=O)[C@@H]1C(=O)C[C@](O)(c2cccc(Br)c2)C[C@H]1C=C(Cl)Cl 1234767 CNCGTYXOBKCLEY-PHEKWQANSA-N 436.129 4.114 0 50 IIAA Cc1ccc(N(C[C@@H](O)CN(CC(C)C)CC(C)C)S(=O)(=O)c2ccccc2)cc1 2209044 QUAOUNGODPVTST-QHCPKHFHSA-N 432.630 4.165 0 50 IIAA C[C@H](Cc1cccs1)NC1CCN(c2ccc(C(=O)NCc3cccnc3)cc2)CC1 11785384 DFIRYTQJTGVHRW-LJQANCHMSA-N 434.609 4.263 0 50 IIAA CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(OCC)c(CO)c2)CC1 12507426 KGZSBGPQDDOSCX-UHFFFAOYSA-N 441.568 4.192 0 50 IIAA C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 13949448 CARMEOHGLANNCH-STQMWFEESA-N 449.019 4.154 0 50 IIAA COc1cccc(CCNc2ncnc3sc(C(=O)NCCc4ccccn4)c(C)c23)c1 14988762 JBGRXBOKXQTDPC-UHFFFAOYSA-N 447.564 4.030 0 50 IIAA COCCN(Cc1cc2cc(C)ccc2nc1N1CCCC1)C(=O)c1cccc(OC)c1 39406489 ZQUQMLXAYKRXHE-UHFFFAOYSA-N 433.552 4.441 0 50 IIAA O=C(COc1cccc(Br)c1)N1CCC([C@@H](O)c2ccc(Cl)cc2)CC1 170623586 LHSQYXVYWBMGEJ-FQEVSTJZSA-N 438.749 4.454 0 50 IIAA Cc1ccccc1-n1ncc(C(=O)O[C@@H](C)c2nc3ncc(Br)cc3[nH]2)c1C 170629764 GOMSWZLZHVHJLQ-ZDUSSCGKSA-N 440.301 4.441 0 50 IIAA COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2cccc(F)c2)CC(=O)O4)cc1O 217724740 AQKLQKZAWSXBGH-HNNXBMFYSA-N 448.402 4.460 0 50 IIAA biogenic O=C(O[C@@H]1[C@H]([C@@H]2COC3(CCCCC3)O2)O[C@@H]2OC3(CCCCC3)O[C@H]21)c1ccccc1 229908491 DNPZOTRCZLEXQU-KHYDEXNFSA-N 444.524 4.089 0 50 IIAA biogenic C[C@H](Sc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 239338655 KWVQAKUXHIUMNS-GFAJBQDWSA-N 447.624 4.451 0 50 IIAA C[C@]1(O)CC(=O)[C@H](C(=O)Nc2ccccc2)[C@H](c2ccccc2)[C@H]1C(=O)Nc1ccccc1 244787634 QANDUNOCNUVCBG-TTZMFTMZSA-N 442.515 4.004 0 50 IIAA COc1cc2c(cc1OC)-c1n[nH]c(C(=O)N3CCCC[C@H]3c3nc4ccccc4[nH]3)c1C2 252497960 QSCZWQBFAOMRMO-IBGZPJMESA-N 443.507 4.242 0 50 IIAA COc1cc(C)c(S(=O)(=O)N(C)Cc2nc3ccc(C(F)(F)F)cc3[nH]2)cc1Cl 1475592306 PVZBGJGZUCLPFP-UHFFFAOYSA-N 447.866 4.373 0 50 IIAA Cc1c(C(=O)N2CC[C@@]34O[C@@H](c5ccccc5)CN3C(=O)C[C@@H]24)[nH]c2ccc(Cl)cc12 1857725208 MWQDWESKCZHEEK-REHUZNOOSA-N 435.911 4.044 0 50 IIAA CCN(CCO)C(=O)c1ccc(-c2ccc3[nH]c(O)c(-c4cccs4)c(=O)c3c2)cc1 2356152005 LXFVVHCRNOCVHX-UHFFFAOYSA-N 434.517 4.084 0 50 IIAA COc1c(C)cccc1C(=O)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1 807658 OCYVFGUQNVYCIZ-UHFFFAOYSA-N 435.549 4.280 0 50 IIAA O=C(COC(=O)c1cccc(I)c1)c1ccc(Br)cc1 1225186 UCXIUFJECBOFFQ-UHFFFAOYSA-N 445.050 4.093 0 50 IIAA Cc1cccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1C 1786418 TUNMGGFLUQICPA-UHFFFAOYSA-N 445.566 4.358 0 50 IIAA O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCC3)N1CCCC1 8735708 HEKXIWMJSOSRGR-UHFFFAOYSA-N 439.606 4.100 0 50 IIAA O=C(COC(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1 9660093 RYKXYQQFPQINOW-XOQVKLMPSA-N 429.944 4.273 0 50 IIAA O=C(CCCc1ccccc1)Nc1ccnn1C1CCN(Cc2cccc3c2OCO3)CC1 11839277 GBNMIQPZFPAESA-UHFFFAOYSA-N 446.551 4.410 0 50 IIAA COc1ccc(C(=O)N(Cc2cccc(OC[C@H]3CCOC3)c2)Cc2ccccn2)cc1 11913128 ZLUVBQRZSBYBJE-NRFANRHFSA-N 432.520 4.348 0 50 IIAA COc1ccc(-c2ccnc(-n3ncc(C(=O)NCc4cccs4)c3C3CC3)n2)cc1F 12036554 GQOXILHXCAEMEJ-UHFFFAOYSA-N 449.511 4.346 0 50 IIAA CCCCc1nc(CN(CCOC)CC2CCN(Cc3ccccc3OC)CC2)c[nH]1 12301937 UGGJYUXUGJSWJG-UHFFFAOYSA-N 428.621 4.122 0 50 IIAA Cc1oc(-c2cccc(Cl)c2)nc1Cn1c(=O)c2cccnc2n(-c2ccccc2)c1=O 12372653 MIHSDQNYVWYYDN-UHFFFAOYSA-N 444.878 4.213 0 50 IIAA O=C(NC[C@@H]1CCCN(C2CSCCSC2)C1)C1(c2ccc(Cl)cc2)CC1 15067244 FOCWQWKASVKLJA-INIZCTEOSA-N 425.063 4.048 0 50 IIAA Cc1nn2c(ncc3c(=O)n(-c4ccc5c(c4)OCO5)ccc32)c1-c1ccc(Cl)cc1 19821275 PTDBISRYMZGYSV-UHFFFAOYSA-N 430.851 4.391 0 50 IIAA Cc1ccc(-n2cc(CN3CCC[C@H](c4nncn4C)C3)c(-c3ccc(F)cc3)n2)cc1 20909081 HHFJKABCAVFDBX-FQEVSTJZSA-N 430.531 4.495 0 50 IIAA CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](O)C[C@H](O)[C@@H]1CC[C@H](O)CCc1ccccc1 43772331 GGXICVAJURFBLW-LNFGXVROSA-N 432.601 4.186 0 50 IIAA in-vitro C[C@@H](CNC(=O)CCc1c[nH]c2ccccc12)N(C)C(=O)CCc1c[nH]c2ccccc12 225558193 IAILSSSBSAYWNK-SFHVURJKSA-N 430.552 4.178 0 50 IIAA C[C@@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1 238881994 BRIRKFJSVSFJIQ-ZHALLVOQSA-N 449.503 4.235 0 50 IIAA biogenic O=C(NS(=O)(=O)c1cnc(Cl)c(Cl)c1)[C@@H]1C[C@H]1c1cccc(C(F)(F)F)c1 241135451 JPKUECXRWBMFHY-NWDGAFQWSA-N 439.242 4.016 0 50 IIAA c1ccc(CO[C@@H]2[C@H]3OC[C@@H](O3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1 245238315 JSRSLTCFTYHIRT-VKINHPFQSA-N 432.516 4.498 0 50 IIAA biogenic NC(=O)COc1cccc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)c1 263585399 IDGLWHMSVCHUKV-FQEVSTJZSA-N 425.488 4.028 0 50 IIAA biogenic Cn1cc(CCNc2ccc(S(N)(=O)=O)c(C(F)(F)F)c2)c2ccc(Cl)cc21 436420866 OKOUQJJJYHKOTC-UHFFFAOYSA-N 431.867 4.153 0 50 IIAA CN(Cc1ccco1)Cc1ccccc1CNC(=O)N1CC[C@@]2(C1)OCc1ccccc12 472760807 AKUGPMDGYGBRIU-SANMLTNESA-N 431.536 4.253 0 50 IIAA O=C(O)C[C@H](NC(=O)CCCCCn1cc(-c2ccc(F)c(F)c2)nn1)c1ccccc1 1875354449 WDJGRJLFGOOCHZ-FQEVSTJZSA-N 442.466 4.116 0 50 IIAA COc1cccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 642159 UDBBALWBBIHNRA-UHFFFAOYSA-N 438.549 4.142 0 50 IIAA CC(C)NC(=O)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 674773 GJNKCVILJLUVAW-KGLIPLIRSA-N 431.256 4.444 0 50 IIAA O=C(CSc1nnnn1-c1ccccc1)Nc1ncc(Cc2cccc(Cl)c2)s1 944617 SSTCVCUYKUTEFX-UHFFFAOYSA-N 442.957 4.094 0 50 IIAA CCn1c(SCC(=O)Nc2c(C)cc(Br)cc2C)nnc1-c1ccncc1 1146735 ANWIEYITLHMIRJ-UHFFFAOYSA-N 446.374 4.470 0 50 IIAA CN(C)CCNC(=O)/C(=C/c1ccc(-c2ccc(Cl)cc2)o1)NC(=O)c1ccccc1 2677484 WDIVNGNSTQACEP-PGMHBOJBSA-N 437.927 4.049 0 50 IIAA Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1 2852637 BGQGCAPDTKEZKE-JOCHJYFZSA-N 449.532 4.057 0 50 IIAA Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccc(Br)c(C)c2)S(C)(=O)=O)c1 2877434 PDWCPEKWSVNLSJ-HNNXBMFYSA-N 439.375 4.168 0 50 IIAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(C(=O)c2cccnc2OC)C1 11879577 RKSQTLSSOLJJQY-HNNXBMFYSA-N 431.920 4.023 0 50 IIAA Cc1cnc(C)c(-c2ccc3c(c2)C[C@@H](CNC(=O)Cc2c(C)[nH]c4ccccc24)O3)n1 11995975 ZSNQXPCZZCYCPM-FQEVSTJZSA-N 426.520 4.213 0 50 IIAA COc1cccc(CC(=O)NC[C@H]2CCC3(CCN(CCCc4ccccc4)CC3)O2)c1 12052702 BRBHIXFPTJWYTH-RUZDIDTESA-N 436.596 4.000 0 50 IIAA Cc1nnc(SCC(=O)N2CCC[C@@H](C(=O)c3ccc4c5c(cccc35)CC4)C2)s1 12304126 MVIKBCYCECHYOW-QGZVFWFLSA-N 437.590 4.312 0 50 IIAA O=C(NC[C@@H]1CCCN(Cc2cnc(-c3ccccc3)s2)C1)c1n[nH]c2ccccc12 12443431 YQDBZWUURZJLCN-KRWDZBQOSA-N 431.565 4.328 0 50 IIAA O=C(CCOc1ccccc1)Nc1ccnn1C1CCN(Cc2ccc3c(c2)CCO3)CC1 12582472 OUFKMJFDQOILCZ-UHFFFAOYSA-N 446.551 4.063 0 50 IIAA Cc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](NCc2nc(C)cs2)C4)cc1 15006913 AULVXJAEZUJHHI-QGZVFWFLSA-N 436.606 4.227 0 50 IIAA Cn1cc(CN2CCN(C(=O)c3ccco3)CC2)c(-c2ccc(Oc3ccccc3)cc2)n1 19837383 JFXMPFFGACFIBP-UHFFFAOYSA-N 442.519 4.430 0 50 IIAA O=C(N[C@H]1CC[C@H](C(=O)Nc2nc(CN3CCCCC3)cs2)C1)OCc1ccccc1 170595333 YJDYHHQKPXCARW-OALUTQOASA-N 442.585 4.163 0 50 IIAA CN(C(=O)OC(C)(C)C)[C@]1(c2ccccc2Cl)CCCC[C@@H]1NCc1nncn1C 170606812 CBIBEWORTBLNID-AVRDEDQJSA-N 433.984 4.263 0 50 IIAA COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 252517323 FTQVBKGOZCWNKB-HXCDTAPFSA-N 438.406 4.443 0 50 IIAA O=C1CCc2cc(C(=O)CCc3nc(-c4cccc(CN5CCCCC5)c4)no3)ccc2N1 466982852 AWPDTUHBCVRREQ-UHFFFAOYSA-N 444.535 4.423 0 50 IIAA CCOc1ccccc1Oc1ccccc1C(=O)Nc1cccc(S(=O)(=O)NC)c1C 483592208 LQAWIDYYZQVGBX-UHFFFAOYSA-N 440.521 4.346 0 50 IIAA CC1=C(C(=O)Nc2cc(C)nn2-c2cc(C(F)(F)F)ccc2Cl)C(=O)OC1(C)C 726910453 CUERYCCTTOWBQC-UHFFFAOYSA-N 427.810 4.443 0 50 IIAA COc1ccc(OC)c(NC(=O)c2cccc(C(=O)Nc3cc(OC)ccc3OC)c2)c1 631059 YVPWRKZEWVLEHJ-UHFFFAOYSA-N 436.464 4.226 0 50 IIAA COc1ccc(O[C@@H]2C(=O)N(CCc3ccc(F)cc3)[C@@H]2c2ccc3c(c2)OCO3)cc1 1112852 KQHAWTIHCSONGS-RPWUZVMVSA-N 435.451 4.137 0 50 IIAA Cc1ccccc1CNC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1 1172544 NSBRZAMZOOTZKE-UHFFFAOYSA-N 442.968 4.469 0 50 IIAA Cc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)N4CCC[C@@H](C)C4)cc3nc2s1 8614878 NMQXEXFUKUJSIX-CQSZACIVSA-N 433.537 4.228 0 50 IIAA O=C(c1ccoc1)N1CCOc2ccc(CN3CCC(OCc4ccccc4)CC3)cc2C1 12002540 SBDGSUGATNGFMU-UHFFFAOYSA-N 446.547 4.496 0 50 IIAA Cc1cc(C(=O)N2CCC[C@@H](C(=O)Nc3ccc(-c4cccc(F)c4)cc3)C2)nc(C)n1 12458385 FOMHJHIUOUIYMU-HXUWFJFHSA-N 432.499 4.390 0 50 IIAA CC(C)(C)C(=O)N1CCC(C(=O)Nc2nnc(CSCc3ccccc3)s2)CC1 12865233 HSWDUPSFFSKQNN-UHFFFAOYSA-N 432.615 4.195 0 50 IIAA O=C(CSc1nnc(C2CC2)n1C[C@@H]1CCCO1)Nc1nc(-c2ccccc2)cs1 19634733 PKSLMGNHPSPMBA-INIZCTEOSA-N 441.582 4.189 0 50 IIAA CCOc1ccc(CC(=O)N2CCC[C@H]2c2nc(-c3ccc(OC)c(OC)c3)no2)cc1 169754697 GXQQBMPATFGFCI-IBGZPJMESA-N 437.496 4.059 0 50 IIAA Cc1ccccc1N1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)N[C@@H]3CCCC[C@H]3C)cc2C1=O 248130906 WVVBFYNLPWHJRE-QLVMHMETSA-N 448.519 4.036 0 50 IIAA Cc1cc(C)c(N2C[C@@H](C(=O)NCC3(c4ccccc4C)CCOCC3)CC2=O)c(C)c1 919839112 ONSZLRGCFKBWQZ-QFIPXVFZSA-N 434.580 4.138 0 50 IIAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(N(C)C)cc3)nc3ccccc3c2=O)cc1 1088244 CPCWDRIXWNZNED-UHFFFAOYSA-N 444.560 4.491 0 50 IIAA CS(=O)(=O)N(CC(=O)Nc1ccc(F)c(Cl)c1)c1cc(Cl)ccc1Cl 1139237 YHIKAODEPVSJEN-UHFFFAOYSA-N 425.696 4.191 0 50 IIAA COc1ccc(C(NC(=O)c2ccccc2F)c2ccc(OC)c(OC)c2)cc1OC 1211983 STCPKACHMSFRRI-UHFFFAOYSA-N 425.456 4.380 0 50 IIAA COc1ccc(C(=O)N[C@H](NC(=S)Nc2ccccc2C)C(Cl)(Cl)Cl)cc1 1232333 ZUUJJMGGGLIQDI-MRXNPFEDSA-N 446.787 4.416 0 50 IIAA O=C(NC[C@H]1CCCO1)c1nn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc2c1Cl 2987267 CGYRICRMVKXFCP-GFCCVEGCSA-N 442.800 4.116 0 50 IIAA COCCNC(=O)c1ccc(OC)cc1OC1CCN(Cc2ccc3ccccc3c2)CC1 11710327 VCFHJNNLJXJJSX-UHFFFAOYSA-N 448.563 4.268 0 50 IIAA Cc1cc(-c2nn(-c3ccccc3F)cc2CNC[C@@H]2CC(=O)N(C3CC3)C2)c(C)s1 12198404 AKVDUDOJICDPKN-KRWDZBQOSA-N 438.572 4.457 0 50 IIAA COc1ccc(CN(C(=O)c2cnc3ccccn3c2=O)C2CCCC2)cc1OC(C)C 12244416 GVVZYSFROFZCJJ-UHFFFAOYSA-N 435.524 4.075 0 50 IIAA COCCN(Cc1nc2ccc(F)cc2[nH]1)C[C@@H]1CCCN(C2Cc3ccccc3C2)C1 12302449 JSZRNQBPFICSCF-IBGZPJMESA-N 436.575 4.030 0 50 IIAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN1CCC(C(=O)N2CCOCC2)CC1 15075554 FTNNSEXTKXPYSI-UHFFFAOYSA-N 445.563 4.388 0 50 IIAA CN(c1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1)S(=O)(=O)c1ccc(Cl)cc1 16188720 DLBVQGWUIFLYSL-UHFFFAOYSA-N 444.896 4.146 0 50 IIAA COCCN1CC[C@H](CN(C)Cc2cn(-c3ccc(C)cc3)nc2-c2ccc(F)cc2)C1 19782223 CATWROIRBRJIHY-OAQYLSRUSA-N 436.575 4.387 0 50 IIAA O=C(c1ccc(CN2CCc3ccccc3C2)cc1)N1CCN(Cc2ccccc2)CC1 19811704 OWOAYLYUJWRNBK-UHFFFAOYSA-N 425.576 4.203 0 50 IIAA Cc1ccc2occ(CN3CCC(=O)N(Cc4ccccc4C(F)(F)F)CC3)c(=O)c2c1 64031545 XDMAGEIJFTXJCW-UHFFFAOYSA-N 444.453 4.355 0 50 IIAA O=C(Cn1nc(-c2cccs2)ccc1=O)N[C@@H]1CCCc2c1[nH]c1c(Cl)cccc21 169774006 AYUJPDINVOVRNU-QGZVFWFLSA-N 438.940 4.300 0 50 IIAA O=C(NC[C@@H](O)c1c(Cl)cccc1Cl)c1csc(-c2ccc3c(c2)OCO3)n1 170637437 REDDMACAVQHZHJ-CQSZACIVSA-N 437.304 4.309 0 50 IIAA COc1ccc(OC)c(C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 220964596 IOUHNUVFPGCLNF-UHFFFAOYSA-N 430.548 4.294 0 50 IIAA COc1cc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccccc4)c(O)c32)cc(OC)c1OC 253400771 FEAJSMWJJAMBDH-KRWDZBQOSA-N 434.444 4.090 0 50 IIAA biogenic O=C(Nc1cc(C2CC2)nn1-c1ccccc1)N[C@H](Cn1ccccc1=O)c1ccccc1 410043310 OTCXEPZRGJUULE-HSZRJFAPSA-N 439.519 4.474 0 50 IIAA O=C(Nc1ccc2c(c1)OCO2)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 826523 BAKFMDDFRSXSAQ-UHFFFAOYSA-N 426.354 4.396 0 50 IIAA COc1ccccc1NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1 1112328 RECVNLNCQIRSMJ-UHFFFAOYSA-N 438.549 4.454 0 50 IIAA COC(=O)CCC(=O)c1ccc(C(C)(C)c2ccc(C(=O)CCC(=O)OC)s2)s1 1226984 KZSFLOHMRVKPOD-UHFFFAOYSA-N 436.551 4.407 0 50 IIAA COc1ccc2[nH]c(C)c(CCNC(=O)[C@H]3CCCC[C@@H]3C(=O)OCC(F)(F)F)c2c1 1423644 ZUXLEFNPFXHKRL-IRXDYDNUSA-N 440.462 4.056 0 50 IIAA biogenic,in-vitro COC(=O)c1c(C(=O)OC)c2ccc3cc(OC)ccc3n2c1C(=O)c1ccc(F)cc1 2544902 RURNHKHHUYYXAD-UHFFFAOYSA-N 435.407 4.044 0 50 IIAA CC(C)c1ccc(N(CC(=O)Nc2ccc(Br)cc2F)S(C)(=O)=O)cc1 2858171 CXEHHBVHXJVOIM-UHFFFAOYSA-N 443.338 4.116 0 50 IIAA COc1ccc(/C=C(\NC(=O)c2ccc(OC)cc2)C(=O)Nc2ccc(OC)cc2)cc1 3000229 ZWSZFDQJRBWEIM-KQWNVCNZSA-N 432.476 4.122 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccc(C)c(C)c2)cc1 8589824 SJSHBGAJLMHJCS-UHFFFAOYSA-N 448.588 4.392 0 50 IIAA COc1cccc(C(=O)N2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)c1 11999852 USGSHZQETCIBRU-UHFFFAOYSA-N 446.551 4.330 0 50 IIAA O=C(Cc1cccc(Cl)c1)Nc1ccc(N2CCC(NCCc3cnccn3)CC2)cc1 12150094 VPZQEHPZHKXEIL-UHFFFAOYSA-N 449.986 4.112 0 50 IIAA CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCC(Cc3ccccc3)CC2)cc1 12382306 PSFALUNYIVSHBF-UHFFFAOYSA-N 442.625 4.035 0 50 IIAA COCCc1ncc(CN2CCC[C@H](C(=O)Nc3cccc(-c4cccc(C)c4)c3)C2)cn1 12441177 WQHCFAGHENURJQ-DEOSSOPVSA-N 444.579 4.492 0 50 IIAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4cccnc4)c3n2)cc1OC 12846073 JJBSJODIHAZBQY-UHFFFAOYSA-N 443.385 4.080 0 50 IIAA COc1ccc(CN2CCC[C@H](c3ccnc(SCCN4CCCC4)n3)C2)c(OC)c1 14991624 CJOCVDOUGZQDJF-IBGZPJMESA-N 442.629 4.061 0 50 IIAA O=C(O)c1ccccc1S[C@H]1CC(=O)N(c2ccc(SC(F)(F)F)cc2)C1=O 19902812 WASRIFCQGFAZSZ-AWEZNQCLSA-N 427.425 4.421 0 50 IIAA CCCc1cc(=O)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(-c2ccc(F)cc2)n1 169756982 PKNWBOSZPOTBNE-UHFFFAOYSA-N 429.879 4.303 0 50 IIAA CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)O)[C@H]2C(=O)Nc1sc(Cc2ccccc2)cc1C(N)=O 230038441 PNHFAXQESSGJCF-YAJHFMINSA-N 438.549 4.070 0 50 IIAA CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc(O)c4)[C@H]3C2=O)cc1 245327765 QQENCQLIBAWUEO-WXFUMESZSA-N 444.487 4.232 0 50 IIAA COc1cccc(CC(=O)N(CC(C)(C)CN(C)C)c2ccc(Br)cn2)c1 253430655 XJTKYMKRTBRTHX-UHFFFAOYSA-N 434.378 4.016 0 50 IIAA CCCNC(=O)C1CCN(C(=O)NCc2ccc(Oc3ccccc3F)c(F)c2)CC1 466116877 DXUBGBFKECWBGS-UHFFFAOYSA-N 431.483 4.205 0 50 IIAA CCn1nc(C)c([C@@H](C)NC(=O)C2(c3ccc(S(C)(=O)=O)cc3)CCCCC2)c1C 670453323 WRNOZXANCPDVQO-MRXNPFEDSA-N 431.602 4.003 0 50 IIAA O=S(=O)(NC[C@H](O)c1cccc2ccccc12)c1ccc(Br)cc1Cl 1309669883 BBHPHEJMVNRUNU-KRWDZBQOSA-N 440.746 4.268 0 50 IIAA O=C(CCn1cc(COc2ccc(Cl)cc2)nn1)NCc1ccc(C(F)(F)F)cc1 1875330269 VQYDCVIHPSGTBW-UHFFFAOYSA-N 438.837 4.236 0 50 IIAA CN(CCCCN(C)C(=O)c1cncc2ccc(F)cc12)C(=O)c1ccnc(Cl)c1F 1875383233 LZRVJWNUXNTNES-UHFFFAOYSA-N 446.885 4.186 0 50 IIAA C=CC(=O)NC[C@H](Cc1ccccc1)[C@@H]1CCCCN1C(=O)c1nc2ccccc2s1 1875383374 RDKDFRXFWRIRAQ-FPOVZHCZSA-N 433.577 4.452 0 50 IIAA CCOc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 786420 JUIIVYAEZKGRSF-UHFFFAOYSA-N 428.485 4.058 0 50 IIAA Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(Br)cc2)n1C 894684 WAXBOBZIAQHGLL-UHFFFAOYSA-N 447.358 4.196 0 50 IIAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)c2ccc(C)cc2)cc1 1150278 SNXLJQPRTYIDCT-UHFFFAOYSA-N 442.512 4.367 0 50 IIAA COc1cc(CN2CCOc3ccc([C@@](C)(O)COc4ccccc4)cc3C2)cc(OC)c1 12199881 BLGLIRGXIXQMBL-MHZLTWQESA-N 449.547 4.385 0 50 IIAA CSc1nnc2c(n1)O[C@@H](c1cn(C(C)=O)c3ccccc13)N(C(C)=O)c1ccccc1-2 12380267 USTJWQLCXFRSPD-QFIPXVFZSA-N 445.504 4.319 0 50 IIAA CCOC(=O)[C@H]1CCCN(c2nc3cc(OC)c(OC)cc3cc2CNC2CCCC2)C1 15000177 OCUYOHPUDAKFKT-KRWDZBQOSA-N 441.572 4.064 0 50 IIAA COc1ccccc1CNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 16188691 NTFKNTNYPBJQAQ-UHFFFAOYSA-N 444.940 4.104 0 50 IIAA O=C(Nc1cccc(N2CCC(NCCN3CCC[C@@H](c4ccccc4)C3)CC2)c1)C1CC1 19608144 WIMLRTUCWOMSKD-XMMPIXPASA-N 446.639 4.473 0 50 IIAA CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(OC)c(OC)c3)N2C1=O 23550039 WUQWHTANBXFKFN-XXBNENTESA-N 433.508 4.264 0 50 IIAA O=S(=O)(c1cccc2ccccc12)n1ccc2ccc(N3CCN4CCC[C@H]4C3)cc21 58533539 XNELKPKYCQGGFW-QFIPXVFZSA-N 431.561 4.316 0 50 IIAA in-vitro C[C@@H]1CN(C(=O)C(C)(C)C)C[C@@H](C)N1C(=O)c1ccc(SCc2cccnc2)cc1 328592955 GNXQNGCFBFWTFF-QZTJIDSGSA-N 425.598 4.481 0 50 IIAA COc1ccc2[nH]cc(C3=CCN(C(=O)CNC(=O)C45CC6CC(CC(C6)C4)C5)CC3)c2c1 1875254091 BPHJOGXVUWISPP-UHFFFAOYSA-N 447.579 4.125 0 50 IIAA Cc1nc(-c2ccccc2NC(=O)c2cccc(NC(=O)c3ccc4nc[nH]c4c3)c2)n[nH]1 2325730643 FGDWROQBWDUWGE-UHFFFAOYSA-N 437.463 4.161 0 50 IIAA CCCCCOc1ccc(Br)cc1CN[C@@H](C(=O)O)C1(O)CCCCC1 2325868669 FUWODZGRTNNYRQ-SFHVURJKSA-N 428.367 4.256 0 50 IIAA Cc1ccc(CNC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 1174582 WPUZKUYMQKIVMH-UHFFFAOYSA-N 436.577 4.432 0 50 IIAA O=C(Nc1ccccc1)c1ccc(Br)c(S(=O)(=O)NC2CCCCC2)c1 1229622 DYJRCJNPTSEYSY-UHFFFAOYSA-N 437.359 4.312 0 50 IIAA COc1ccccc1C(=O)N[C@@H](NC(=S)Nc1ccccc1C)C(Cl)(Cl)Cl 3051538 BIICPAZYPJCAST-INIZCTEOSA-N 446.787 4.416 0 50 IIAA O=C(CCC1CCN(C2Cc3ccccc3C2)CC1)N[C@@H]1CCN(Cc2ccccc2)C1 12050162 OFAMXRLHOBAHJC-AREMUKBSSA-N 431.624 4.037 0 50 IIAA CCOC(=O)[C@@]1(Cc2ccccc2C)CCCN(C(=O)c2cc(OC)cc(OC)c2)C1 12192064 NJCMXPDQMOIYGI-RUZDIDTESA-N 425.525 4.040 0 50 IIAA CC(C)Cn1c(CNC(=O)[C@H]2CCOC(C)(C)C2)nnc1SCc1ccccc1F 12278384 BWWHGFOMJJPAJO-INIZCTEOSA-N 434.581 4.187 0 50 IIAA C[C@@]1(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)OCc2ccccc2-n2cccc21 13813280 HTGCJAAPDHZCHL-SANMLTNESA-N 428.536 4.203 0 50 IIAA in-man COc1cc(/C=C2\C(=O)Nc3ccccc32)ccc1OCC(=O)N[C@@H](C)c1ccccc1 13914020 FYEJKQDFPYZNNR-XESZTULISA-N 428.488 4.444 0 50 IIAA Cc1ccc(CN2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3CC(C)C)cc1C 14532690 OCERPJODOBPLNZ-UHFFFAOYSA-N 434.584 4.153 0 50 IIAA CC(C)OCCCn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1cc(F)ccc1F)C3 14965763 RXEWESQDOKMDCF-QGZVFWFLSA-N 447.551 4.198 0 50 IIAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(F)(F)F)c1ccc(Cl)cc1Cl 16248389 NLEUJBDELMZUBP-UHFFFAOYSA-N 441.258 4.417 0 50 IIAA Cc1cc(C)cc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c1 16269311 BLAXRNPEHNJPGG-UHFFFAOYSA-N 449.576 4.345 0 50 IIAA CC(C)CNc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)SC3 20029617 HJSKRGFPHFNWMG-UHFFFAOYSA-N 444.630 4.107 0 50 IIAA Cc1cc(C)c(CN2CCc3nnc([C@@H](CC(C)C)NC(=O)c4ccco4)n3CC2)cc1C 20453654 CVDBIRJRVMBSAK-JOCHJYFZSA-N 449.599 4.372 0 50 IIAA COC(=O)c1c(NC(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)O)sc(C)c1-c1ccccc1 239173711 OMOQBVIBVVQBHS-UOVPBQLFSA-N 425.506 4.362 0 50 IIAA C[C@]1(C(=O)Nc2nc(CN3CCCCC3)cs2)CCCN(C(=O)c2ccccc2)C1 436440371 SDFYOMINPAKLPU-QHCPKHFHSA-N 426.586 4.010 0 50 IIAA O=C(NCCOCC1CC1)c1cc(-c2ccncc2)nc2ccc(Br)cc12 731011972 RZDMQJDMNOEABA-UHFFFAOYSA-N 426.314 4.216 0 50 IIAA CCOC(=O)c1[nH]c(C)c(CN(Cc2ccco2)S(=O)(=O)c2ccc(C)cc2)c1C 1097287 XGNOXKVIIKPGIR-UHFFFAOYSA-N 430.526 4.101 0 50 IIAA CCOc1cc(/C=C2\NC(=S)N(C)C2=O)ccc1OCc1ccc(Br)cc1 2852217 OOQRLWNCQSQMPD-YBEGLDIGSA-N 447.354 4.114 0 50 IIAA COc1ccc(CCN2CCC(CN(C)Cc3cc(Cl)c(O)c(OC)c3)CC2)cc1 11813062 DJWISZYNNRCGGR-UHFFFAOYSA-N 432.992 4.449 0 50 IIAA COc1ccc(CCC(=O)N(C)CC2CCN(CCc3cccc(F)c3)CC2)cc1OC 12432199 HWEPZGVBXZUQCG-UHFFFAOYSA-N 442.575 4.189 0 50 IIAA CCOC(=O)[C@@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cn3cc(C)ccc3n2)C1 12438771 FXILCVPHBIFKMH-XMMPIXPASA-N 439.943 4.324 0 50 IIAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)Cn3cc4ccccc4n3)C2)c(C)c1 12755414 QHMZSLJPKNAVBF-LJQANCHMSA-N 434.540 4.011 0 50 IIAA COc1cc(CN2CCC3(CC2)C(=O)N(CC(C)C)C(=O)N3CCC(C)C)cc(OC)c1 14531724 SQXTYBDTQWJVIP-UHFFFAOYSA-N 445.604 4.005 0 50 IIAA COc1cccc(-c2cc(CC3(O)CCN(Cc4cccc5ncccc45)CC3)on2)c1 15076433 WGADKNWMBDESKC-UHFFFAOYSA-N 429.520 4.468 0 50 IIAA O=C(CCc1ccco1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@H]1CCCO1 15079681 WTQNXZPYVMZAKP-HSZRJFAPSA-N 428.548 4.271 0 50 IIAA COc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(OCc3ccccc3)cc2)cc1 16156245 PJBWTGXWJLUCFH-UHFFFAOYSA-N 447.487 4.419 0 50 IIAA O=c1c2c3c(sc2ncn1CCCc1ccncc1)C[C@H](NCc1ccc(F)cc1)CC3 19770760 NSBGIYZJUZSXHS-HXUWFJFHSA-N 448.567 4.272 0 50 IIAA CC(C)OCCCn1cnc2sc3c(c2c1=O)CC[C@H](NCc1c(F)cccc1F)C3 20775036 SDALQPQQVXNXBI-HNNXBMFYSA-N 447.551 4.198 0 50 IIAA CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H](O)C[C@@H](O)CC(=O)O)[C@H]21 38309998 XWLXKKNPFMNSFA-SRIRLJBESA-N 436.589 4.106 0 50 IIAA in-vitro CCS(=O)(=O)Nc1cccc(N2CCC(N[C@H](C)Cn3ccc4ccccc43)CC2)c1 55280880 BOUWMBBADMXVQI-LJQANCHMSA-N 440.613 4.050 0 50 IIAA O=C(Cc1c(F)cccc1Cl)N[C@H]1CCCN(c2cc(-c3ccc(F)cc3)n[nH]2)C1 169780777 AJBHWCOACUGICD-INIZCTEOSA-N 430.886 4.336 0 50 IIAA Cc1ccc(C(=O)[C@H](C)Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)cc2)cc1 239309755 HVICCJPSRQZCRL-DLYLSIRJSA-N 427.500 4.203 0 50 IIAA CCN(Cc1ccccc1)c1nc(CNC(=O)[C@H](C)n2nc(C)cc2C)nc2ccccc12 299765300 FCKSIBSNIVVZSH-FQEVSTJZSA-N 442.567 4.347 0 50 IIAA CCC(=O)N1N=C(c2ccc(NS(=O)(=O)c3ccccc3C)cc2)C[C@H]1c1ccco1 328597621 IDAYERDFNCPPGL-FQEVSTJZSA-N 437.521 4.477 0 50 IIAA CSc1sc(NC(=O)C2CCN(c3ccc(Br)cn3)CC2)nc1C 1875252563 WTKOFPCWWTXICW-UHFFFAOYSA-N 427.393 4.186 0 50 IIAA Cc1ccc(CN2CCN(c3ncnc4c3cnn4Cc3ccc(Cl)cc3)CC2)cc1 2520452 WKTOSKRHRGHVJE-UHFFFAOYSA-N 432.959 4.159 0 50 IIAA Cc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccc(F)cc2)cc1 2817048 WZPVEFIUPSLGEJ-UHFFFAOYSA-N 430.545 4.336 0 50 IIAA CCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(Cc2ccc(NC(C)=O)cc2)C1 11838254 HHSOQDQRHHRNMM-DEOSSOPVSA-N 430.495 4.311 0 50 IIAA CCc1noc(C)c1C(=O)N(CC1CCN(Cc2ccccc2F)CC1)C[C@H]1CCCO1 11843251 CLSODSPLSQPSCR-OAQYLSRUSA-N 443.563 4.218 0 50 IIAA COc1ccc(-c2ccc(C(=O)N[C@@H](C)c3cnn(-c4ccccc4)c3C)c(=O)[nH]2)cc1 11933785 UACBHVJZZXNTPF-INIZCTEOSA-N 428.492 4.036 0 50 IIAA CCOC(=O)[C@@]1(Cc2ccccc2F)CCCN(C(=O)c2cn3cc(Cl)ccc3n2)C1 11935465 KQJKJFLVJDWLMR-HSZRJFAPSA-N 443.906 4.155 0 50 IIAA O=C(NCCN1Cc2ccccc2O[C@@H](c2ccsc2)C1)c1cc(=O)c2ccccc2o1 12078759 LXMKMSLPAAKYKL-XMMPIXPASA-N 446.528 4.220 0 50 IIAA COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@H](NC1CC1)C3 20363870 LLZYMUAPMQYPOI-KRWDZBQOSA-N 431.561 4.277 0 50 IIAA COC(=O)c1ccc(-c2noc(CN3CCCC[C@H]3c3nc4ccc(F)cc4[nH]3)n2)cc1 32498395 ICTWDXCEHMRJHP-IBGZPJMESA-N 435.459 4.266 0 50 IIAA Fc1ccc([C@H]2Cn3nnc(-c4nc(-c5ccc(Br)cc5)no4)c3CO2)cc1 169759056 JEYFYDCSLNUZDF-MRXNPFEDSA-N 442.248 4.168 0 50 IIAA CCOc1ccc(CC(=O)N2CCC(Cc3nc(-c4ccc(OC)cc4)no3)CC2)cc1 169759462 JXUXQUOKRXAXGD-UHFFFAOYSA-N 435.524 4.168 0 50 IIAA Cc1oc(-c2ccccc2Cl)nc1Cn1ccn2nc(-c3ccccc3)c(CO)c2c1=O 263616253 HTRPKZOVORKNPD-UHFFFAOYSA-N 446.894 4.320 0 50 IIAA COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2sccc2F)cc1 815334370 RVLAIETXWHYNFN-HXUWFJFHSA-N 438.480 4.431 0 50 IIAA Cc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1Cl 885104 ZIBUWBRQNJUKET-UHFFFAOYSA-N 428.941 4.478 0 50 IIAA CCOc1ccccc1N1C[C@@H](C(=O)Nc2ccc(Br)cc2Cl)CC1=O 1072519 MUUHQPOIJZNJBX-LBPRGKRZSA-N 437.721 4.493 0 50 IIAA CCCC(=O)N1CCN(c2ccc(NC(=O)C(Cl)(Cl)Cl)cc2Cl)CC1 1127591 ATGASXGSHPTTQQ-UHFFFAOYSA-N 427.159 4.097 0 50 IIAA CCCOC[C@@H]1C[C@]2(C[C@](C)(c3csc(Nc4ccc(C)cc4)n3)OC2=O)C(=O)O1 8740421 OJZZYARVTZJEFS-USCONSEESA-N 430.526 4.086 0 50 IIAA biogenic CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3cccs3)[C@H](c3ccccc3F)C2)cc1 9392143 AEARWLUTUOZVDZ-IBGZPJMESA-N 443.525 4.250 0 50 IIAA COc1ccc(C(=O)NC2CC2)cc1OC1CCN(Cc2cccc3cccnc23)CC1 11843823 ZBDXBUAFSWBZDD-UHFFFAOYSA-N 431.536 4.179 0 50 IIAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(C(=O)CCc2ccc(C)cc2)C3)n1 12162008 GPBAWPPHNFLFBQ-UHFFFAOYSA-N 432.520 4.428 0 50 IIAA C[C@H]1S[C@]2(C(=O)N(CN3CCCCC3)c3ccccc32)N(c2cccc(Cl)c2)C1=O 12416923 FWCUDIPRIOFEOS-WAIKUNEKSA-N 441.984 4.451 0 50 IIAA COc1ccc(C(=O)N2CCC[C@H](C(=O)c3ccc(Cl)cc3C)C2)c(OC)c1OC 12764366 GTZOUSCZWIYBFG-HNNXBMFYSA-N 431.916 4.409 0 50 IIAA COc1cccc(CN2CCN(S(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)CC2)c1 14239776 IKIZLZNOCYNLEQ-UHFFFAOYSA-N 449.787 4.162 0 50 IIAA CCN1CCC[C@H]1CNC(=O)CCC1CCN(Cc2[nH]c3ccc(OC)cc3c2C)CC1 15074978 QRGBIAUVAZGENO-NRFANRHFSA-N 440.632 4.078 0 50 IIAA CCc1cccc(CC)c1NS(=O)(=O)c1ccc(OC)c(I)c1 16400695 SKJRLKRLPTYMMY-UHFFFAOYSA-N 445.322 4.225 0 50 IIAA O=C(/C=C/c1ccccc1)N1CCC[C@H](CCC(=O)N2CCN(Cc3ccccc3)CC2)C1 20599653 BCSHFQGRARCBHD-QBQQZWISSA-N 445.607 4.063 0 50 IIAA O=C1[C@@H]2C(c3ccccc3)=NN(c3ccccc3)[C@@H]2C(=O)N1c1ccc(Br)cc1 100915251 UQSXXTBTHMZVBV-CTNGQTDRSA-N 446.304 4.232 0 50 IIAA O=C(c1csc(-c2cc(Br)cs2)n1)N1CCC(c2cnccn2)CC1 170605886 NGTGIIPNZZJQAN-UHFFFAOYSA-N 435.372 4.444 0 50 IIAA C[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O 239174545 QFHLFVFHJPSHSD-RQGSJKACSA-N 431.536 4.140 0 50 IIAA COc1cc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C)cc(OC)c1OC 888090189 HSUUKAYIQWKEAY-OAQYLSRUSA-N 447.491 4.054 0 50 IIAA Cc1ccc(C)c(OCCCN(C)C(=O)[C@H]2CC(=O)N(c3nc4ccccc4s3)C2)c1 1857718988 APNJDPAGFIWMMF-SFHVURJKSA-N 437.565 4.194 0 50 IIAA Cc1ccc(-c2csc3ncnc(NCc4ccnc(N5CCN(C)CC5)n4)c23)cc1C 1875262298 BYEBIBXLASFKPR-UHFFFAOYSA-N 445.596 4.129 0 50 IIAA COc1ccccc1C1(NC(=O)c2cc(-c3ccco3)nc3onc(C)c23)CCOCC1 1875343240 GPBZTZKALGCHFM-UHFFFAOYSA-N 433.464 4.236 0 50 IIAA Cn1nc(C(F)(F)F)cc1C(=O)N1CCC[C@@]2(CCc3cnc(-c4ccccc4)nc32)C1 2356157512 JHBYGAAJDSPEMX-JOCHJYFZSA-N 441.457 4.016 0 50 IIAA CCO[C@@H](c1ccccc1)c1ccc2c(c1)CN(C(=O)c1[nH]nc3c1CCCC3)CCO2 11910963 AGBSOIFRLMQUQP-VWLOTQADSA-N 431.536 4.449 0 50 IIAA Cc1cc(=O)c(C(=O)N2CCCCCC2)c(CCc2ccccc2)n1Cc1ccncc1 12041065 RAGCDEFXECEXPX-UHFFFAOYSA-N 429.564 4.401 0 50 IIAA COc1ccccc1CNC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C 12128238 GKFHUCMXNKPWQA-UHFFFAOYSA-N 439.519 4.065 0 50 IIAA CN1CCN(C(=O)c2cc(COc3ccc(F)cc3Cl)on2)C[C@@H]1c1ccccc1 19791004 CYWIWKYWLQBNBA-HXUWFJFHSA-N 429.879 4.175 0 50 IIAA CN(Cc1cc2ccc(Cl)cc2n(Cc2ccccn2)c1=O)C[C@H](O)c1ccccc1 20600849 NCOIHVQXDDVYOU-DEOSSOPVSA-N 433.939 4.264 0 50 IIAA Cc1ccccc1[C@@H](C)c1noc(C2CCN(S(=O)(=O)c3ccccc3F)CC2)n1 238936983 SRSKLZLKOAOHET-MRXNPFEDSA-N 429.517 4.237 0 50 IIAA O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 245240221 NRRWGJMBHMFJOB-CZYKHXBRSA-N 444.487 4.286 0 50 IIAA CC[C@H](C)N1C(=O)[C@@H]2[C@@H](C(=O)c3cccs3)N3c4ccc(C)cc4C(C)=C[C@@H]3[C@@H]2C1=O 245256510 QFBQOHYYDQZFSX-RDVQZDAUSA-N 434.561 4.313 0 50 IIAA CC(=O)N1CC2=C(C1=O)[C@H](c1ccc3c(c1)OCO3)c1cn(C(C)C)c3cccc(c13)N2 263585879 NNKTZNPDYZFVCP-JOCHJYFZSA-N 429.476 4.151 0 50 IIAA biogenic COc1cc([C@@H]2CC(=O)Oc3c2c(C)cc2oc(=O)c4c(c32)CCC4)cc(OC)c1OC 263586348 SVRVQIXBNFLGDY-INIZCTEOSA-N 436.460 4.057 0 50 IIAA biogenic CC[C@@H]1Oc2cc([C@H](C)NC(=O)CCc3ncc(-c4ccccc4F)o3)ccc2NC1=O 465363978 IQCQPOWPGIKDJP-LIRRHRJNSA-N 437.471 4.400 0 50 IIAA Cc1ccc([C@@H](OC[C@@H](O)CN2CCc3cc(C(=O)N(C)C)ccc32)c2ccccc2)cc1 1875264728 ZDACSIHJDVLCPP-BDYUSTAISA-N 444.575 4.226 0 50 IIAA Cc1ccc(NC(=O)c2cc(-c3c[nH]c4nccc-4c3)ccn2)cc1N1CC[C@H](N(C)C)C1 1875353021 UPIREZDULFEUPY-QFIPXVFZSA-N 440.551 4.278 0 50 IIAA Cc1ccccc1CNC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1 1099362 OIHDGIOPDFGEBV-UHFFFAOYSA-N 442.968 4.469 0 50 IIAA COc1ccc(C(=O)O)cc1NC(=S)NC(=O)/C=C/c1ccc(Cl)cc1Cl 1159429 TXMQHBYXNOLTJX-QPJJXVBHSA-N 425.293 4.227 0 50 IIAA CC[C@@H](C)OC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccccc2)sc2c1CCCC2 2731554 UGQFONIARHCWGQ-OAHLLOKOSA-N 449.594 4.385 0 50 IIAA CCOC(=O)CCc1c(C)c2ccc(OCC(=O)Nc3cc(C)cc(C)c3)cc2oc1=O 2858826 NLPXEOVWEHRHKC-UHFFFAOYSA-N 437.492 4.231 0 50 IIAA CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)C1=O 8396022 YVEXZWIEXXRZRO-VCBXAZPMSA-N 449.868 4.286 0 50 IIAA Cc1ccccc1-c1cccc(CN2CCC3(CC[C@H](CNC(=O)[C@@H]4CCCO4)O3)CC2)c1 11995789 XNZSWRMZHGZAHD-RSXGOPAZSA-N 448.607 4.471 0 50 IIAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3cc(OC)ccc3OC)C2)c(C)c1 12028301 HPUVDXYJAFAOTE-SFHVURJKSA-N 440.540 4.292 0 50 IIAA O=C(CC[C@H]1CCCN(Cc2ccc(OCCO)cc2)C1)NCc1ccccc1Cl 12372935 BFVYXCFFXCZCCD-LJQANCHMSA-N 430.976 4.020 0 50 IIAA c1ccc2c(c1)CC(N1CCC(CN(Cc3cccc4nonc34)C[C@H]3CCCO3)CC1)C2 15062093 UWTGDAOLJXFMFN-RUZDIDTESA-N 446.595 4.083 0 50 IIAA COc1ccc(CN2CCC[C@H](C(=O)c3ccc(SC)cc3)C2)cc1Cn1cncn1 19740266 XLMAIVRLVJKCJF-FQEVSTJZSA-N 436.581 4.152 0 50 IIAA Cc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSC(=S)N2CCOCC2)cc1 39959685 AMILMPLYVWSTHV-GOSISDBHSA-N 445.635 4.085 0 50 IIAA C[C@@]1(Cc2cncnc2)C(=O)N(c2nc[nH]n2)c2ccc(-c3ccc(F)c(Cl)c3)cc21 43203632 OABSWPUPIHULMQ-QFIPXVFZSA-N 434.862 4.233 0 50 IIAA in-vitro CC[C@H](C)[C@@H](NC(=O)c1cn(CCOC)c(=O)c2ccccc12)c1nc2ccccc2[nH]1 252493893 NGAWRCOVWGZYQG-KSFYIVLOSA-N 432.524 4.041 0 50 IIAA CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccccc2OCc2ccccc2)NC(=S)N1 956733 RKLSBSAPWHQOEQ-JOCHJYFZSA-N 430.533 4.092 0 50 IIAA CCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)cc2C)sc2c1CC[C@@H](C)C2 2729464 IDGNMONUPBLNFW-SNVBAGLBSA-N 429.464 4.212 0 50 IIAA COC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OC)C1c1ccc(OC)c(Cl)c1 2868763 QYPGGXQXPUSLOK-UHFFFAOYSA-N 431.847 4.205 0 50 IIAA COc1cccc(C(=O)n2nc(NCc3ccc(F)cc3)nc2NCc2ccc(F)cc2)c1 9907536 RWNYPVKXYHSPNG-UHFFFAOYSA-N 449.461 4.478 0 50 IIAA CN(C)CCN(C[C@H]1CCCN(Cc2ccccc2F)C1)C(=O)C1(c2ccccc2)CC1 14953994 PVBPPVHTGZJKDQ-QFIPXVFZSA-N 437.603 4.160 0 50 IIAA CCCCC(=O)N[C@H](NC(=S)Nc1ccc(OCC)cc1)C(Cl)(Cl)Cl 19799914 JXGHDRYHXMCZJB-CQSZACIVSA-N 426.797 4.374 0 50 IIAA Cc1cccc(CN2CCN(Cc3ccc(OCc4ccccc4)cc3)C[C@@H]2CCO)n1 19838104 XWXBNGRTMPCPMM-SANMLTNESA-N 431.580 4.038 0 50 IIAA CC(C)NC(=O)[C@@H]1C[C@@H](NC2C3CC4CC(C3)CC2C4)CN1Cc1cccc(Cl)c1 23338891 ZHWCMNJYDFIEKS-XGGNGQHCSA-N 430.036 4.222 0 50 IIAA Cc1ccc(Cn2c(C3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)n[nH]c2=O)cc1 169779257 GTTBZRWBMKLNKK-UHFFFAOYSA-N 432.568 4.245 0 50 IIAA COC(=O)c1c(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccc(C)cc1 239235719 WODSXQKZZNQPAL-UOVPBQLFSA-N 425.506 4.280 0 50 IIAA COc1cc(C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@]3(C)C[C@H](O)[C@@H]2C(C)C)cc(OC)c1OC 254485297 PIQUYFLQHCNSEL-DVMBGTJSSA-N 448.556 4.159 0 50 IIAA NC(=O)[C@H](NC(=O)NCC1(c2cc(F)cc(C(F)(F)F)c2)CC1)c1ccc(Cl)cc1 1357140075 YSPZIMBUCPQWML-MRXNPFEDSA-N 443.828 4.055 0 50 IIAA O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)N1CCCCC1 1157764 AWHQABZKNBMLGY-UHFFFAOYSA-N 441.380 4.197 0 50 IIAA Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2Cl)cc1 2882163 BRPAMVCLIIYURK-UHFFFAOYSA-N 430.913 4.467 0 50 IIAA COc1ccccc1C(=O)N[C@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl 3053119 YTORIZZTSKDPCU-OAHLLOKOSA-N 432.760 4.108 0 50 IIAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CN1CCC([C@@]2(C)NC(=O)NC2=O)CC1 12245990 VCJHVCCKRGCULF-AREMUKBSSA-N 447.535 4.227 0 50 IIAA Cc1cc(C)c(CN2CCC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1C 12706799 GNQCZLLNMHOYMX-DEOSSOPVSA-N 434.628 4.348 0 50 IIAA CCc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CSc2nncn2C)cc1 19939239 XZNJGMOCGGMROS-QHCPKHFHSA-N 431.565 4.125 0 50 IIAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1 137817117 PUCZXUVHKHVZFL-RBZQAINGSA-N 444.487 4.063 0 50 IIAA O=S(=O)(Nc1ccnc(-c2ccncc2)n1)c1ccc2cc(Br)ccc2c1 170617346 AMOPPJMQPYOAPD-UHFFFAOYSA-N 441.310 4.255 0 50 IIAA CC[C@@H]1CCc2c(sc(NC(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C(=O)O)c2C(=O)NC2CC2)C1 239434073 YYHJAAUEOYBBBH-MEYPQBBUSA-N 442.581 4.007 0 50 IIAA O=C(N[C@H]1CC[C@@H](n2cc(C(=O)N3CCCC3)nn2)CC1)[C@H](c1ccccc1)C1CCCC1 243885711 ABTNBVQGJXTEAS-AOHZBQACSA-N 449.599 4.088 0 50 IIAA Cc1ccc(NC(=O)CN2CC[C@]3(O)CCCC[C@H]3[C@H]2c2ccc3c(c2)OCO3)c(C)c1 245312353 URXXWCUIYWGBRM-GKBBYZSKSA-N 436.552 4.339 0 50 IIAA O=c1c2cc(-c3cccc(Br)c3)nn2ccn1C[C@@H](O)c1ccc(Cl)cc1 263617664 OXQIWMXDOHPFGD-LJQANCHMSA-N 444.716 4.313 0 50 IIAA Cc1ccccc1[C@H]1CN(C(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)[C@@H](C)CO1 460388145 QJRFMORHGTVMMT-MHECFPHRSA-N 440.499 4.398 0 50 IIAA Cc1ccc(N2C(=O)/C(=C\Nc3cccc([C@@H]4CNC(=O)C4)c3)c3ccccc3C2=O)cc1 771838659 PGHNLXXZWHFVLP-UZXDDYOISA-N 437.499 4.239 0 50 IIAA O=C(O)c1cncc(N2CCC3(CC2)OCCc2cc(-c4ccc(F)cc4)sc23)n1 1857719341 KJRFPSHPCBSNRS-UHFFFAOYSA-N 425.485 4.111 0 50 IIAA O=C(Cc1nnn2ccccc12)N(Cc1ccccc1)c1ccc(N2CCCCC2)cc1 1875335872 JRINMCJSMOLOOC-UHFFFAOYSA-N 425.536 4.496 0 50 IIAA CN(Cc1cc(Br)ccc1Cl)C(=O)[C@@H]1NCCc2c1ccc(F)c2F 2325840571 GPQUXEKUCRCZKM-QGZVFWFLSA-N 429.692 4.226 0 50 IIAA CC(=O)O[C@@H]1CC=C2[C@H](CC[C@@H](C)[C@@]2(C)Cc2c(O)cc(CO)c(C=O)c2O)C1(C)C 2332925156 XULYKWDONUXBJD-GXCVBTPRSA-N 430.541 4.286 0 50 IIAA O=C(Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1)N1CCOCC1 1130069 ZHNCJZHSFSUIPP-UHFFFAOYSA-N 446.253 4.179 0 50 IIAA biogenic COc1ccc(C2(C(=O)NC[C@@H]3Cc4cc(-c5cnccn5)ccc4O3)CCCC2)cc1 11815837 ZFMYZIRMRWEFCC-QFIPXVFZSA-N 429.520 4.084 0 50 IIAA COc1ccccc1-n1cc(CN2CCC3(CC2)C[C@@H]3C(=O)NCCC2=CCCCC2)cn1 12037031 WXJODHRWVZZCEQ-HSZRJFAPSA-N 448.611 4.490 0 50 IIAA O=C1CCCN1CCC1CCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1 12386745 UEXFNTQRLLUISO-UHFFFAOYSA-N 444.579 4.474 0 50 IIAA COCCC(=O)N1CCC(Oc2ccc(C(=O)N(C)CCCC3CCCC3)cc2)CC1 12432302 FNHKLXGKKVJHAQ-UHFFFAOYSA-N 430.589 4.135 0 50 IIAA O=C(c1ccc(COc2ccccc2Cl)cc1)N1N=C(C(F)F)C[C@]1(O)C(F)F 13958077 AXVSGYQUKZHUMS-IBGZPJMESA-N 430.785 4.340 0 50 IIAA COC(=O)c1cc(O)cc(OC)c1Oc1c(Cl)c(C)c(Cl)c(O)c1C(=O)OC 14618675 UWTOESDPWKUNBD-UHFFFAOYSA-N 431.224 4.087 0 50 IIAA biogenic,in-vitro C[C@H](NC(=S)Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1ccccc1 17094544 IUUUJNUPJMUMNO-KRWDZBQOSA-N 425.579 4.213 0 50 IIAA FC(F)(F)c1cccc(N2CCN([C@@H]3CCCN(C4CSCCSC4)C3)CC2)c1 20209770 NDCZHWGCUDNLQN-LJQANCHMSA-N 445.620 4.140 0 50 IIAA O=C(CC[C@H]1CCCN(Cc2cccc(Cl)c2)C1)N1CCN(c2ccccn2)CC1 23153490 YZIBXSJUVCBMND-HXUWFJFHSA-N 426.992 4.076 0 50 IIAA Cc1oc(-c2cccc3ccccc23)nc1CN(Cc1ccccn1)C[C@@H]1CCC(=O)N1 67852043 FJZBAECYMUICTA-NRFANRHFSA-N 426.520 4.479 0 50 IIAA CN(C)c1ncc(Br)cc1C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1 170626403 KMPPDSSCOPCWHS-UHFFFAOYSA-N 447.314 4.015 0 50 IIAA CCCCCOC(=O)[C@@H]1[C@H]2C=C[C@@]3(CN([C@H](C)c4ccc(Br)cc4)C(=O)[C@H]13)O2 239164925 NEOIYXVIDPNKRZ-GAKKHBCFSA-N 448.357 4.026 0 50 IIAA CCOC(=O)COc1cccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(C)=O)c1 253433336 VVQMYMCDKCWRTJ-HXUWFJFHSA-N 445.313 4.089 0 50 IIAA Cc1nccn1-c1c(Cl)cccc1NS(=O)(=O)c1cnc(-c2ccccc2)nc1 328593992 GQCCRRJSMOCTRK-UHFFFAOYSA-N 425.901 4.092 0 50 IIAA COc1ccc(CCNC(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)cc1OC 409413112 CQKHNGUBNQTDTL-QFIPXVFZSA-N 444.535 4.406 0 50 IIAA COc1ccc(-c2noc(CCC(=O)N[C@H]3CCCc4c3[nH]c3ccccc43)n2)cc1OC 409415018 RBFITWSAWZEGMQ-IBGZPJMESA-N 446.507 4.362 0 50 IIAA CCc1c(NC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)cnn1-c1ccccc1 468203168 XPTFQHISZUFQIE-UHFFFAOYSA-N 447.564 4.114 0 50 IIAA C[C@@]1(c2cccc(Br)c2)NC(=O)N(Cc2nc(Cl)ccc2Cl)C1=O 762469858 AMGUYZIQRQRBOV-INIZCTEOSA-N 429.101 4.118 0 50 IIAA COc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)NCc1ccc(-c2ccccc2)s1 2325853072 CHPBJWAXYRHPNA-UHFFFAOYSA-N 437.926 4.254 0 50 IIAA O=S(=O)(c1ccc(NC(=S)Nc2ccc(F)cc2)cc1)N1CCc2ccccc21 672155 XUIOFROQITWSOB-UHFFFAOYSA-N 427.526 4.386 0 50 IIAA CCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)cc2C)sc2c1CC[C@H](C)C2 845162 IDGNMONUPBLNFW-JTQLQIEISA-N 429.464 4.212 0 50 IIAA C[C@H](NC(=O)c1cc(-c2cccnc2)nc2ccc(Br)cc12)[C@@H]1CCCO1 1073732 LGZNFBJQPHHABD-RBZFPXEDSA-N 426.314 4.357 0 50 IIAA CC1=C(C(=O)Nc2ccc(F)c(F)c2)[C@H](c2ccc(Br)cc2)NC(=S)N1 1139238 KXJABEHGOBJMKL-INIZCTEOSA-N 438.297 4.159 0 50 IIAA O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCCCCC1 1153609 LJIXBJGELMROKP-UHFFFAOYSA-N 438.952 4.073 0 50 IIAA CCN(CC)S(=O)(=O)c1ccc(C(=O)N(Cc2ccco2)c2ccc(C)cc2)cc1 1185265 RBCPNIPGUMVJLJ-UHFFFAOYSA-N 426.538 4.466 0 50 IIAA CCCCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=C3SCCC(=O)N32)cc1OC 2487022 WBDPLQHBFVILOO-HXUWFJFHSA-N 432.542 4.087 0 50 IIAA COc1ccc(F)c(CN2CCC(CCC(=O)N3CCN(c4ccccc4)CC3)CC2)c1 11667520 BROUYQBRLCJRAN-UHFFFAOYSA-N 439.575 4.175 0 50 IIAA CC(=O)Nc1ccc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)s1 12057425 NOHQEAAQZIPMJQ-ZJBJCVSYSA-N 429.973 4.298 0 50 IIAA O=C(Nc1ccc(-n2cccn2)cc1)[C@H]1CCCCN1Cc1cccn1-c1ccccn1 12448667 VDXVEUVHGSMYOQ-HSZRJFAPSA-N 426.524 4.051 0 50 IIAA COC[C@H]1CCCCN1C(=O)c1cc(OC)ccc1OC1CCN(C2CCCC2)CC1 12707151 CDNIGKCHRYJVNE-HXUWFJFHSA-N 430.589 4.122 0 50 IIAA C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(Br)cc4)c3)C(=O)[C@@H]21 18155638 JBCBMBMCISTXFL-ZNZDAUKMSA-N 439.309 4.403 0 50 IIAA COc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2S(=O)(=O)c2ccccc2)c(OC)c1 170614229 NGCKYRBWCUPIDN-QFIPXVFZSA-N 440.496 4.383 0 50 IIAA COc1ccc2c(ccn2CCC(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)c1 257198756 HYOQKVKXBAYWJG-CXTNQITHSA-N 433.596 4.462 0 50 IIAA biogenic CCOC(=O)Oc1c(OC)cc(-c2nn3c(CSC(C)C)nnc3s2)cc1OC 1776111096 ZBQACNWMORBIPN-UHFFFAOYSA-N 438.531 4.047 0 50 IIAA C[C@H]1CCc2n[nH]cc2[C@H]1C(=O)N1CCc2c(cccc2NC(=O)Nc2ccc(F)cc2)C1 2325875547 VSWKHHKLZURMNZ-WNSKOXEYSA-N 447.514 4.444 0 50 IIAA COc1ccc(C(=O)NC[C@]2(C)C[C@@H](NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1 671347 METJVLVNMRGPAL-RXFWQSSRSA-N 438.568 4.449 0 50 IIAA Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3c(c2)OCO3)cc1 1056831 FETGPVCOKCJWGB-UHFFFAOYSA-N 434.477 4.211 0 50 IIAA CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1cnccn1 2265796 LVNQYZVJLBHSBV-UHFFFAOYSA-N 446.536 4.065 0 50 IIAA O=C(O)c1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(Cl)cc3)c2)c1 2952695 BXIOZJVKLLQULW-UHFFFAOYSA-N 430.869 4.091 0 50 IIAA COc1ccc(CC(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc(F)c(C)c2)cc1 8608882 QHQUHFKNGARRNS-NRFANRHFSA-N 447.553 4.078 0 50 IIAA CCCCOc1ccccc1[C@H]1NC(=O)NC(C)=C1C(=O)OCC(Cl)(Cl)Cl 8768771 IYUHVEISVSYNPZ-OAHLLOKOSA-N 435.735 4.407 0 50 IIAA Fc1ccccc1N1CCN(C2CCN(Cc3cccc(Br)c3)CC2)CC1 9933464 OLFJNSYWRJMGFB-UHFFFAOYSA-N 432.381 4.375 0 50 IIAA CCn1c(SCCCN2C(=O)c3cccc4cccc(c34)C2=O)nnc1-c1cccnc1 10381763 BZSYSLKEBCAUJN-UHFFFAOYSA-N 443.532 4.292 0 50 IIAA COc1cccc(C(=O)N(Cc2cc3cccc(C)c3nc2N(C)C)C[C@@H]2CCCO2)c1 11788738 SLDMDTGXTXRIRW-QHCPKHFHSA-N 433.552 4.439 0 50 IIAA CC(C)Oc1cccc(C(=O)[C@H]2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)c1 12303528 DUNUXKGNVMTABO-FQEVSTJZSA-N 438.549 4.306 0 50 IIAA Cc1c(CN2CCC(Oc3ccc(C(=O)NC4CCCC4)cc3Cl)CC2)cnn1C 12577761 FQNZXUPDQUTSBB-UHFFFAOYSA-N 430.980 4.098 0 50 IIAA O=C(Nc1c(F)cc(F)cc1Br)C12C[C@@H]3C[C@H](C1)CC(n1cncn1)(C3)C2 13882252 KTWFKFWBKZODSI-ORMMXULVSA-N 437.288 4.253 0 50 IIAA O=C(NC1Cc2ccccc2C1)C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1 20235514 SLABIKPHPPXUGN-UHFFFAOYSA-N 438.575 4.132 0 50 IIAA O=C(CN1Cc2ccccc2O[C@@H](c2ccsc2)C1)N[C@@H](c1cccnc1)C(F)(F)F 39353436 SORAVFXPCPAUOQ-CTNGQTDRSA-N 447.482 4.499 0 50 IIAA CCCO[C@H]1CCCN(Cc2c(C(=O)N(C)CCc3ccccc3)nc3c(C)cccn23)C1 55271197 ZZIPWDVOBHCPBR-QHCPKHFHSA-N 448.611 4.348 0 50 IIAA Cc1ccc(N(CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)C(=O)c2ccccc2)cc1Cl 239284791 CAZYEQBHRKXPQS-PWCQDKJGSA-N 446.934 4.306 0 50 IIAA CCN(C(=O)CCc1nc(-c2ccc(C(C)C)cc2)no1)c1ncc(C(=O)OC)s1 461755129 RNPZNYKFUSIZFY-UHFFFAOYSA-N 428.514 4.089 0 50 IIAA COc1ccc(Oc2ccc(COC(=O)CCc3nc(-c4ncccn4)no3)cc2)cc1 783455889 BDXWYAHGEVJPON-UHFFFAOYSA-N 432.436 4.004 0 50 IIAA O=C(Nc1cccc(COC[C@@H]2CCCCO2)c1)c1cnn2c(-c3cccnc3)ccnc12 1875352907 FUBXPLVTYNOKTO-NRFANRHFSA-N 443.507 4.129 0 50 IIAA Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCCCC1 758728 FESOBSJLLVLLLO-UHFFFAOYSA-N 440.609 4.265 0 50 IIAA COc1cccc(CNc2ncnc3sc(C(=O)NCCCc4ccncc4)c(C)c23)c1 11909960 BRNLCHKKHBLHTG-UHFFFAOYSA-N 447.564 4.378 0 50 IIAA O=C(NC[C@@H]1Cc2c(F)ccc(-c3ncccn3)c2O1)[C@H]1CCCc2c1[nH]c1ccccc21 11971877 HUTDRTUXNOINCI-YJBOKZPZSA-N 442.494 4.304 0 50 IIAA O=C(CC[C@@]1(Cc2ccsc2)CCC(=O)N1)NCc1csc(-c2ccccc2)n1 12038546 VVHYRXXNEQLXCZ-QFIPXVFZSA-N 425.579 4.160 0 50 IIAA O=C([C@H]1CC12CCN(Cc1cccn1-c1ccccn1)CC2)N1CCc2ccccc2C1 12079637 GAUFHSLSYDGVFL-XMMPIXPASA-N 426.564 4.059 0 50 IIAA COc1cccc(C(=O)N(CC2CCN(C3Cc4ccccc4C3)CC2)C[C@H]2CCCO2)c1 12386716 QKAVJCCTTRKEGN-HHHXNRCGSA-N 448.607 4.196 0 50 IIAA FC(F)(F)c1cccc(Cc2noc(CN3CCC[C@H](OCc4cccnc4)C3)n2)c1 12448146 UEHMIVQQICENBN-IBGZPJMESA-N 432.446 4.255 0 50 IIAA COc1ccccc1CNc1ncnc2sc(C(=O)N[C@@H]3CCOC(C)(C)C3)c(C)c12 14981529 DVZCQQNQHMMOAX-MRXNPFEDSA-N 440.569 4.308 0 50 IIAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)[C@@H]2CCOC(C)(C)C2)O3)n1 14994049 DVOKSEISTFPICB-CZUORRHYSA-N 447.988 4.144 0 50 IIAA O=C(NC[C@@H]1CCCO1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2 15745813 RQFZLFHJMVVECP-DZKIICNBSA-N 428.842 4.106 0 50 IIAA CC(C)OCCCN(Cn1c(=O)sc2ccccc21)Cn1c(=O)sc2ccccc21 19880431 FVEZGLLKVHKMHS-UHFFFAOYSA-N 443.594 4.172 0 50 IIAA Cc1cc(C)cc(OCCC(=O)NCc2noc(-c3cccc(Br)c3)n2)c1 225428292 ZQDVIIXWTIELER-UHFFFAOYSA-N 430.302 4.201 0 50 IIAA NS(=O)(=O)c1ccc(NCc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1 225641186 INIICNXWECXVCZ-UHFFFAOYSA-N 438.940 4.452 0 50 IIAA Brc1cccc(C2(CNc3ncnc4c3ncn4C3CC3)CCOCC2)c1 431045420 PWPHJPTZAVVMHT-UHFFFAOYSA-N 428.334 4.084 0 50 IIAA O=C1CCc2cc(C(=O)NC[C@H](c3c(F)cccc3Cl)N3CCCC3)c(F)cc2N1 486835802 XJHHCMQDTJWLBW-LJQANCHMSA-N 433.886 4.070 0 50 IIAA O=C(C[C@H]1CCc2ccccc2C1)N1CCCN(C(=O)C[C@@H]2CCc3ccccc3C2)CC1 487587074 SOBMXFQWRWRLAL-ZRZAMGCNSA-N 444.619 4.438 0 50 IIAA O=C(c1cc(-c2ccc3c(c2)CCO3)no1)N1CCC[C@@H]1c1n[nH]c(-c2ccccc2)n1 497064896 KJLSXWNMJMBRAQ-LJQANCHMSA-N 427.464 4.039 0 50 IIAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C)[C@@H](c3coc4ccccc4c3=O)C2=C1O 888089683 WSJGXSGYROVBJJ-NRFANRHFSA-N 425.444 4.134 0 50 IIAA CC1(C)Cc2cccc(C(=O)N[C@H](c3ccccc3)c3cccc(S(C)(=O)=O)c3)c2O1 1354703660 FUMZDJJWKZESED-JOCHJYFZSA-N 435.545 4.323 0 50 IIAA CCN1C(=O)C[C@H](CNC(=O)N2CCc3cc(C(C)(C)C)ccc3C2)[C@H]1c1cccnc1 1875327801 LRHGQTJAQSPMMI-ZJSXRUAMSA-N 434.584 4.057 0 50 IIAA C[C@@H]1CN(Cc2ccccn2)CC[C@@H]1NC(=O)c1ccc2c(c1)ncn2Cc1ccccc1 2325732149 LEBQYJZPRHUHMA-YKSBVNFPSA-N 439.563 4.120 0 50 IIAA Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C(=O)O)c3ccccc32)cc1Cl 668127 UJOJTQVCNZSCFM-OLJONYEBSA-N 443.886 4.284 0 50 IIAA C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1 1002512 DTRJUKVRKGCKOT-ZDUSSCGKSA-N 432.567 4.403 0 50 IIAA Cc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3sc(C)c(C)c3c2=O)cc1 1114599 BGIRMRDFMSJDLK-UHFFFAOYSA-N 439.562 4.374 0 50 IIAA C[C@@H]1C[C@H](N(C(=O)CN2C(=O)c3ccccc3C2=O)c2ccccc2)c2ccccc2N1 2278811 HGVQCFIVBPDTEZ-HXOBKFHXSA-N 425.488 4.261 0 50 IIAA Sc1nnc(Cn2cc(Cl)cn2)n1-c1cnn(Cc2ccc(Cl)cc2Cl)c1 2808241 ATQXITXMCWZENK-UHFFFAOYSA-N 440.747 4.006 0 50 IIAA CCOC(=O)C[C@@H](NC(=O)c1ccc(OCC)c(OCC)c1)c1ccc(OCC)cc1 4601335 XDKZKTQCFXJBRC-HXUWFJFHSA-N 429.513 4.307 0 50 IIAA CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OC(C)C)c(OC)c2)C1=O 8396053 PLRGAKSXKFVBCQ-BTAWCLGRSA-N 427.906 4.124 0 50 IIAA O=C(CCc1ccc2c(c1)OCO2)N1CC[C@]2(CCCN(Cc3ccc(F)c(F)c3)C2)C1 11815219 MCJLZSPMMRRYEI-VWLOTQADSA-N 442.506 4.141 0 50 IIAA Cc1occc1C(=O)Nc1cccc(-c2nc(CNC(=O)Cc3cccnc3)c(C)o2)c1 12213294 JUNOWAMOXSNEDT-UHFFFAOYSA-N 430.464 4.058 0 50 IIAA COc1cc(CN2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)ccc1O 12465863 TVAXJVDWRUONRQ-UHFFFAOYSA-N 440.931 4.340 0 50 IIAA CCOc1ccc(-c2nc(CN3CCN(C(=O)c4ccccc4OC)CC3)c(C)o2)cc1 19838326 ORJBEIMURWXTFB-UHFFFAOYSA-N 435.524 4.015 0 50 IIAA COc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](NCc2ccccc2)C4)cc1 20598389 QAXGMMIKUHNDJF-LJQANCHMSA-N 431.561 4.162 0 50 IIAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(OCc2ccc(Cl)cc2)c1 25694997 PSXJUZUZMZRPRB-UHFFFAOYSA-N 441.911 4.500 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c2cccc(Cl)c2C)cc1 101435506 XJSQJGLLQYWPAR-BBTUJRGHSA-N 447.000 4.457 0 50 IIAA O=C(COc1c(I)cccc1C(F)(F)F)NCc1cccs1 225544002 LOKKBZVQTYUOKP-UHFFFAOYSA-N 441.212 4.067 0 50 IIAA Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)c2ccco2)N2C=Cc4ccccc4[C@@H]32)c(C)c1 247870919 KWKDINVTDZGBHV-UARRHKHWSA-N 438.483 4.295 0 50 IIAA CN(c1ccccc1)S(=O)(=O)c1cccc(-c2nc(-c3ccc(O)cc3F)no2)c1 445456513 OOPXJWLOURGDMO-UHFFFAOYSA-N 425.441 4.073 0 50 IIAA CC(C)[C@H]1CN(S(=O)(=O)c2ccc(CCNC(=O)C(C)(C)C)s2)c2ccccc21 446626519 CJHDMYBHWKCEMC-GOSISDBHSA-N 434.627 4.401 0 50 IIAA CCOc1c(Cl)cccc1CC(=O)N(c1cccc(O)c1)S(=O)(=O)c1ccccc1 791816349 QFUQQDKBFXLIDE-UHFFFAOYSA-N 445.924 4.409 0 50 IIAA CCCCCCn1nc(C(=O)NC[C@@H](C)N2CCc3ccccc3C2)c2ccccc2c1=O 1352082285 YRWGWIANSRZZPM-HXUWFJFHSA-N 446.595 4.153 0 50 IIAA Cc1ccc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3s2)cc1 1775976749 PICXGWNOHOZBSK-UHFFFAOYSA-N 429.567 4.278 0 50 IIAA O=C(NC1(c2ccc3c(c2)OCO3)CC1)c1cc(-c2cccnc2)nc2onc(C3CC3)c12 1875264009 BZLOQEVPQGJDNH-UHFFFAOYSA-N 440.459 4.310 0 50 IIAA Cc1c(Cl)cccc1NC(=O)c1ccccc1Cn1cc(-c2cncc(C(=O)O)c2)nn1 2325869419 MSHCZTYAKBGNLC-UHFFFAOYSA-N 447.882 4.301 0 50 IIAA CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(C)n(CC)c3C)C2=O)cc1 1124371 RKTLIQIWBRAYEZ-UNOMPAQXSA-N 427.526 4.199 0 50 IIAA Nc1nc(CSc2nn(-c3ccccc3)c(=S)s2)nc(Nc2ccccc2)n1 2591901 WTLYLJDRTHXKSU-UHFFFAOYSA-N 425.568 4.466 0 50 IIAA O=C(NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)cc1)c1ccc2c(c1)OCO2 2859690 ITNYGTDZAKDRMS-UHFFFAOYSA-N 444.468 4.316 0 50 IIAA Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1 2890155 HLQQXZSEFWKHMX-GOSISDBHSA-N 436.533 4.152 0 50 IIAA O=C(NC[C@H]1CCC2(CCN(C(=O)/C(F)=C/c3ccccc3)CC2)O1)C1CCCCC1 12050939 VAXOWCSMHQAPJO-DGNXNODXSA-N 428.548 4.234 0 50 IIAA O=C(NCCCn1ccnc1)c1cc(Cl)ccc1OC1CCN(C2CCCC2)CC1 12317003 HGXKAWDXSUKKBW-UHFFFAOYSA-N 430.980 4.142 0 50 IIAA O=C1C[C@@H](N2CCC(c3nc4ccccc4s3)CC2)C(=O)N1c1cccc(Cl)c1 12360443 YUXGEAYYXPGKHO-GOSISDBHSA-N 425.941 4.461 0 50 IIAA COc1ccc(CCN2C[C@H](C(=O)N3CCC(CCc4ccccc4)CC3)CCC2=O)cc1 12373039 KBWBODFGTKYADA-RUZDIDTESA-N 448.607 4.348 0 50 IIAA CC(=O)c1ccc(OCc2cc(C(=O)N3CCC(Oc4ccccc4C)CC3)no2)cc1 12386590 YXLSJJCCYKLXJA-UHFFFAOYSA-N 434.492 4.448 0 50 IIAA COC(=O)c1cccc(C(=O)NCc2nc(-c3cccc(NC(=O)CC(C)C)c3)oc2C)c1 12452381 DHDYLFXMGCKMLJ-UHFFFAOYSA-N 449.507 4.351 0 50 IIAA C/C=C(\C)C(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(=O)/C(C)=C/C 13301701 PNTWXEIQXBRCPS-KVMGZEHZSA-N 426.465 4.393 0 50 IIAA biogenic NC(=O)c1sc2nc(C(F)F)cc(C3CC3)c2c1NC(=O)c1ccn(C(F)F)n1 17095339 XQRLAMUFLYFDAP-UHFFFAOYSA-N 427.383 4.054 0 50 IIAA CC(C)(C)c1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(F)cc2)cc1 100736579 APDVGRBZNXOVEU-LLGFUMIMSA-N 438.421 4.227 0 50 IIAA COC(=O)C[C@@](C)(NCc1nc(-c2cccc(C(F)(F)F)c2)no1)c1cccc(OC)c1 170607302 YEBGSJDFTUCRCS-OAQYLSRUSA-N 449.429 4.332 0 50 IIAA COc1cc(/C=C/C(N)=O)cc(I)c1OCc1ccccc1Cl 226336146 UZASDOLVLMWBPO-VOTSOKGWSA-N 443.668 4.031 0 50 IIAA Cc1ccccc1[C@H](NC(=O)C(=O)Nc1cc(C(F)(F)F)c[nH]c1=O)[C@H]1CCC[C@@H](C)C1 229811833 KTTFRASFFDAQLE-FRIZHTMISA-N 449.473 4.324 0 50 IIAA COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)[C@@H](C)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 245311004 LEGKJVVVXGOXPJ-FENDNCTDSA-N 427.545 4.191 0 50 IIAA CC(C)(Oc1ccc(F)cc1)C(=O)N[C@@H](c1ccccc1)c1cccc(S(C)(=O)=O)c1 443932594 ZNIZBKHLNPIHSQ-QFIPXVFZSA-N 441.524 4.292 0 50 IIAA COc1ccc([C@H](Cc2ccc(F)cc2)NC(=O)N2CCOc3cc(O)ccc3C2)cc1 486605246 NIHPRFSAISNCMJ-QHCPKHFHSA-N 436.483 4.428 0 50 IIAA CCCOc1ccc(C(=O)N2CCC[C@]23CCCN(Cc2ccccn2)C3=O)cc1Cl 2356167381 XYCKDBAPXDWXQX-DEOSSOPVSA-N 441.959 4.321 0 50 IIAA COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nc3ccccc3c2=O)cc1 634666 CCCQQARBJQLBJD-UHFFFAOYSA-N 431.517 4.434 0 50 IIAA Cc1ccc(-n2c(SCC(N)=O)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)cc1 857341 VDQNFNBQMODDJF-UHFFFAOYSA-N 431.561 4.153 0 50 IIAA COc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)Cc2ccccc2)cc1C 1063050 XKGCSXJLCZWOCA-UHFFFAOYSA-N 444.597 4.034 0 50 IIAA Cc1cc(C)c(-c2csc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2)c(C)c1 1196562 IAZBVKYJKKRGDV-UHFFFAOYSA-N 429.567 4.238 0 50 IIAA CCCOc1ccc([C@H]2C(C(=O)OC)=C(C)N=C3S[C@@H](CC)C(=O)N32)cc1OCC 2502906 PSEBPVGPRWOXPN-HKUYNNGSSA-N 432.542 4.086 0 50 IIAA O=C(C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OCc1ccccc1 2564718 OQGAELAJEGGNKG-HSZRJFAPSA-N 445.471 4.112 0 50 IIAA in-vitro O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C(c1ccccc1)c1ccccc1 2773573 VNSHAEAQBWQFGC-UHFFFAOYSA-N 444.516 4.048 0 50 IIAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1cc(Cl)c(Cl)cc1Cl 2849868 FPVSFQVTCZMZNQ-UHFFFAOYSA-N 448.686 4.468 0 50 IIAA Cc1nc(N2CCC(C(=O)N3CCC[C@@H](OCc4ccccc4)C3)CC2)nc2ccccc12 11839538 HQEXGFAWYUJPNI-HSZRJFAPSA-N 444.579 4.362 0 50 IIAA Cc1cccc(CC(=O)NCc2nc(-c3cccc(NC(=O)c4ccccn4)c3)oc2C)c1 11881623 OTPRYIBJTHNEFT-UHFFFAOYSA-N 440.503 4.465 0 50 IIAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)[C@@H](C)n2nc(C)cc2C)C3)s1 12079622 BLVOSABFFCZMIZ-RDTXWAMCSA-N 441.528 4.251 0 50 IIAA O=C(CSc1ccncc1)NCc1nc(NC2CCCC2)c2cc(Cl)ccc2n1 12184982 AFZFMMIWPJEZPE-UHFFFAOYSA-N 427.961 4.441 0 50 IIAA O=C1CC[C@@H]2CN(Cc3ccccc3C(F)(F)F)CC[C@@H]2N1Cc1ccc2c(c1)OCO2 12217423 UAGHXQFNNQVCHA-QUCCMNQESA-N 446.469 4.447 0 50 IIAA Cc1c(C(=O)NCC[C@H]2CCCN2C)sc2ncnc(NCCc3ccccc3F)c12 12456820 BTRVJQCAJPXTRP-QGZVFWFLSA-N 441.576 4.008 0 50 IIAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCCCC4)cc3N2)cc1OC 12846756 ZKGQFIBTJCMIIB-KDOFPFPSSA-N 438.450 4.187 0 50 IIAA CC[C@H](C(=O)c1ccccc1)[C@@H]1c2cc(Br)ccc2OC(=O)[C@@H]1C(=O)OC 16214111 LBDNUGYUWMXUKV-QGTPRVQTSA-N 431.282 4.150 0 50 IIAA Cc1ccc(NC(=O)[C@H](C)n2nc(-c3ccc(C)c(NC(=O)C(C)C)c3)ccc2=O)cc1 16649180 JTNTTZOOZLQOQI-SFHVURJKSA-N 432.524 4.321 0 50 IIAA Cc1sc2nc(SCc3ccc(F)cc3)n(CCCN3CCOCC3)c(=O)c2c1C 19646463 MVHUCMWPZCZBQG-UHFFFAOYSA-N 447.601 4.229 0 50 IIAA Cc1cccc2c(NCc3ccccc3F)nc(CNS(=O)(=O)c3ccsc3)nc12 23310857 PINWVFNSMIQJOW-UHFFFAOYSA-N 442.541 4.229 0 50 IIAA O=C1NC(=O)[C@@](CCc2ccccc2)(C2CCN(C/C(Cl)=C/c3ccccc3)CC2)N1 55120146 HBXKRRNRIFEIKK-YPKVGQCMSA-N 437.971 4.189 0 50 IIAA COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N(C)Cc1ccccc1F)C(=O)OC2 221697252 AEXHKDSWBMBVGY-OQLLNIDSSA-N 441.499 4.446 0 50 IIAA CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(F)cc4)[C@H]3C2=O)cc1 238882127 CLDHLEJEAVKJKI-DNVJHFABSA-N 432.451 4.276 0 50 IIAA C[C@H](Cc1nc(-c2ccccc2)no1)NC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F 1875253998 ADALEQZCFZCQHQ-CQSZACIVSA-N 441.413 4.302 0 50 IIAA O=C(CCc1nnc(-c2cc3ccccc3o2)o1)N[C@@H](Cc1ccccc1)Cc1cnc[nH]1 1875254843 TTYPAAAKOXQFML-IBGZPJMESA-N 441.491 4.109 0 50 IIAA Cc1ccc2oc(-c3ccc(NC(=O)N(CC(=O)O)C4CCOCC4)c(F)c3)nc2c1 1875345362 WVYBKEIJIHKXFW-UHFFFAOYSA-N 427.432 4.040 0 50 IIAA COc1ccc2c(Cl)c(C(=O)Nc3ccc(S(N)(=O)=O)cc3)sc2c1Cl 1052037 AHKYWGLSFUPNSB-UHFFFAOYSA-N 431.322 4.116 0 50 IIAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1C 1154852 AMLQUKUEXAEWBI-QHCPKHFHSA-N 446.507 4.047 0 50 IIAA O=C(N[C@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl)c1ccc(F)cc1 1181981 AZQHUPCORXEVGY-CQSZACIVSA-N 438.714 4.378 0 50 IIAA CN1C(=O)/C(=C2\SC(=O)N(Cc3ccccc3)C2=O)c2cc(Br)ccc21 1263077 FGEIENRYHASGPX-NXVVXOECSA-N 429.295 4.032 0 50 IIAA COC(=O)C1=CN(CC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccsc1 4127326 WRAGJBVLQHLACZ-UHFFFAOYSA-N 427.566 4.478 0 50 IIAA CCC(=O)n1cc(/C=c2/sc3nc4cc(C)c(C)cc4n3c2=O)c(-c2ccc(F)cc2)n1 8846336 SFSQMRVEWGJMGC-RGVLZGJSSA-N 446.507 4.127 0 50 IIAA Cc1nc(C(=O)N(CC2CCN(Cc3ccccc3F)CC2)C[C@H]2CCCO2)cs1 11818831 BZGYKAFQGKLRSL-HXUWFJFHSA-N 431.577 4.124 0 50 IIAA Cc1cc(C(=O)N(C)C[C@@H]2CCCN(CCc3cccc(C(F)(F)F)c3)C2)nc(C)n1 12372793 WWYQSQVJQKLGPU-IBGZPJMESA-N 434.506 4.139 0 50 IIAA Cc1nnc(-c2cccc(NC(=O)[C@H]3CCCCN3C(=O)c3cc(C(C)C)no3)c2)s1 12432955 WIYIQHGOCCORHQ-GOSISDBHSA-N 439.541 4.258 0 50 IIAA COC(=O)c1ccc(/C=C2/SC(=O)N(CNc3ccc(OC)c(Cl)c3)C2=O)cc1 16676175 QDPVCRFIGDDUQW-RQZCQDPDSA-N 432.885 4.241 0 50 IIAA CC(C)N1CCC(N2CCN(Cc3ccc(-c4ccccc4Cl)o3)C[C@@H]2CCO)CC1 20599092 MUNPOHATVIWYMF-NRFANRHFSA-N 446.035 4.341 0 50 IIAA CCN(CC)C(=O)[C@H]1CCCN([C@H]2CCC(=O)N(Cc3ccc4ccccc4c3)CC2)C1 23145451 WAUKMIDDXCQJPJ-DQEYMECFSA-N 435.612 4.301 0 50 IIAA CN(C)c1ncc(CN(CC2CCN(Cc3ccccc3F)CC2)C[C@@H]2CCCO2)s1 39455271 KAYWDSVHODMJTE-NRFANRHFSA-N 446.636 4.241 0 50 IIAA C[C@@H](O)c1cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn1C(=O)OC(C)(C)C 95704780 GZCNNOZZDUPMKM-GFCCVEGCSA-N 427.498 4.396 0 50 IIAA CCOc1cccc2cc([C@@H]3CC(c4cccs4)=NN3S(C)(=O)=O)c(Cl)nc12 170612473 UROZAPGLIUSLAA-HNNXBMFYSA-N 435.958 4.459 0 50 IIAA Cc1cccc(NC[C@H]2CCCN2C(=O)c2ccn(-c3cccc(C(F)(F)F)c3)n2)n1 1323067026 RLNZOAOPXSYLOW-GOSISDBHSA-N 429.446 4.311 0 50 IIAA CCc1ncnc(N(C)CC2CCN(C(=O)c3[nH]c4ccccc4c3Cl)CC2)c1F 1875305148 IREPLWSDYCTVSP-UHFFFAOYSA-N 429.927 4.301 0 50 IIAA COc1ccc(N(CC(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1 1170093 QVGGJZNMNVUFTR-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA CC[C@@H](C)NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 2998628 RQLNWNQFZSCCLS-CQSZACIVSA-N 429.369 4.099 0 50 IIAA COc1ccc(NC(=O)CCC2CCN(Cc3nc4ccccc4n3C)CC2)c(OC)c1 11934652 USKVMNMBJHUFOT-UHFFFAOYSA-N 436.556 4.221 0 50 IIAA COc1ccc(CN2CCC[C@@H](C(=O)c3cccc(OC(C)C)c3)C2)cc1Cn1cncn1 12706284 WHUDRYRLXIKDNU-JOCHJYFZSA-N 448.567 4.217 0 50 IIAA COCCN(Cc1ccc(-n2cccn2)cc1)CC1CCN(Cc2ccccc2OC)CC1 12718397 XPUXONUYQWIJER-UHFFFAOYSA-N 448.611 4.242 0 50 IIAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)CSc2ccncc2)C3)s1 14997145 PVSTVGRUDPKOSS-INIZCTEOSA-N 442.537 4.364 0 50 IIAA O=C(Oc1ccccc1N1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1ccc(Br)cc1 17987590 UILJWMXNKDWNKM-HOTGVXAUSA-N 426.266 4.124 0 50 IIAA Cc1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1Cl 101696723 UZFWYYBJRMHIEX-BXLRBYEISA-N 436.939 4.229 0 50 IIAA aggregator Cc1nn(-c2cccc(Cl)c2)c2sc(C(=O)N[C@](C)(C(N)=O)c3ccccc3)cc12 170607338 JUWJHOXDMKYQBJ-QFIPXVFZSA-N 438.940 4.179 0 50 IIAA COc1ccccc1Oc1cccc(OC)c1NC(=O)c1ccc(F)c(S(C)(=O)=O)c1 1875307546 QEHMLSRYGMPGIW-UHFFFAOYSA-N 445.468 4.291 0 50 IIAA O=C1CCc2cc(S(=O)(=O)NC3(Cc4ccc(Cl)cc4Cl)CCC3)ccc2N1 2325820206 GHURWIPCIRVBBF-UHFFFAOYSA-N 439.364 4.322 0 50 IIAA Cc1ccc(C)c(N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 1099403 IHVXBHROJHLNGQ-UHFFFAOYSA-N 434.867 4.380 0 50 IIAA COc1ccccc1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1 1147226 DASYLKFCNXZCPQ-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA O=C(Nc1ccc(Cl)c(Cl)c1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 1156430 OGBRCPRIPCCYLH-UHFFFAOYSA-N 431.316 4.172 0 50 IIAA Cc1ccc(C(=O)c2ccc(Br)cc2)cc1S(=O)(=O)Nc1cccc(O)c1 1196145 SJJBEDCYHOODKP-UHFFFAOYSA-N 446.322 4.495 0 50 IIAA CCc1ccc(OCC(=O)Nc2sc3c(c2C(=O)OC)CCC3)c(Br)c1 2135812 SOYJEIRZDYTWHC-UHFFFAOYSA-N 438.343 4.366 0 50 IIAA Cc1cc(C)n(CCC(=O)N(Cc2ccc(OC[C@H]3CCCO3)cc2)Cc2cccnc2)n1 12162544 JBIKGZSBLXWHKU-RUZDIDTESA-N 448.567 4.072 0 50 IIAA COc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccc(C)cc2)cc1OCC1(C)COC1 12244022 OPDXLLRSIIFWAM-QFIPXVFZSA-N 439.552 4.240 0 50 IIAA COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCc2cnn(C)c2)c1OC 12373480 KRPHNAIZOIEVLK-VWLOTQADSA-N 444.535 4.026 0 50 IIAA CCNc1nc(C)cc(N2CCN(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)n1 82230222 PFNYEWJUQSGJPV-UHFFFAOYSA-N 442.873 4.243 0 50 IIAA COc1ccc(N2C(=O)C[C@H](SCCC(=O)Nc3ccc(C)c(Cl)c3)C2=O)cc1 101160266 RYKYHHIHZBBNMA-SFHVURJKSA-N 432.929 4.051 0 50 IIAA CCCn1ccc(CNC(=O)CCSCc2nc(O)c3c4c(sc3n2)CCCC4)c1 763424400 KREOOFVYXDJACU-UHFFFAOYSA-N 444.626 4.427 0 50 IIAA CO[C@H]1Cc2ccc(NC(=O)CCc3nc(O)c4c5c(sc4n3)C[C@@H](C)CC5)cc2C1 784712520 CALVOBDCXRUYLD-GUYCJALGSA-N 437.565 4.207 0 50 IIAA COc1ccc(CC[C@H](NC(=O)[C@H](CC(F)(F)F)c2cccc(F)c2)C(=O)O)cc1 2325876539 YTQURTDYBVRVHC-MSOLQXFVSA-N 427.394 4.073 0 50 IIAA COc1cc(C(=S)N2CCOCC2)cc(Cl)c1OC(=O)c1ccccc1Cl 1144375 XZTHJDJWMWRUAY-UHFFFAOYSA-N 426.321 4.229 0 50 IIAA COc1ccc(C)cc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1 2982308 BVQZQIOTXRAWSA-UHFFFAOYSA-N 438.549 4.454 0 50 IIAA Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\N=C(c4cccc(C)c4)OC3=O)cc2)cc1 3463405 SRDMWPSEIXIBPH-JCMHNJIXSA-N 433.485 4.416 0 50 IIAA CCCCCn1c(NCCC(c2ccccc2)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 9190509 SPPSHBPYCBAGOL-UHFFFAOYSA-N 445.567 4.248 0 50 IIAA O=C(CC[C@]1(Cc2ccsc2)CCC(=O)N1)NCc1csc(-c2ccccc2)n1 12038553 VVHYRXXNEQLXCZ-JOCHJYFZSA-N 425.579 4.160 0 50 IIAA Cc1c(C(=O)N2CCc3ccccc3C2)sc2ncnc(NCCN3CCCCC3)c12 12079933 IPPJSLNSYJHABT-UHFFFAOYSA-N 435.597 4.096 0 50 IIAA CC(C)Cn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](NCc1cc(-c3ccccc3)on1)C2 14540195 JCUHCXCUVYILJH-HXUWFJFHSA-N 447.583 4.077 0 50 IIAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NCC(C)C)cc12 14750282 KENFXSOAXKTOCS-DOTOQJQBSA-N 430.549 4.054 0 50 IIAA CCCn1ncc(CN2CCC[C@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c1C 22851630 DDIVFQUMAVDBJJ-QHCPKHFHSA-N 449.565 4.407 0 50 IIAA C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)N[C@H](c1ccc(Cl)cc1)C1CC1)C2=O 230049674 XOLAMQARNPYPFO-OTURYTIQSA-N 431.964 4.044 0 50 IIAA Cc1ccc(C(=O)COc2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2)cc1C 239038784 DXVQGHHNDKNVKP-JKNIEJROSA-N 427.500 4.123 0 50 IIAA CC(C)(C)N1C(=O)[C@@H]2[C@@H](C(=O)c3cccs3)N3c4ccc(Cl)cc4C=C[C@@H]3[C@@H]2C1=O 245256765 SHYRXROEJRPOQG-BVBHFADKSA-N 440.952 4.268 0 50 IIAA CCc1c(NC(=O)CCCOc2cccc(F)c2)nnn1CCc1ccc(OC)cc1 408515165 ATMFJAHTSQCNIV-UHFFFAOYSA-N 426.492 4.029 0 50 IIAA O=C(Nc1nc2c(s1)CCCC2)[C@H](c1ccc(Cl)cc1Cl)N1CCOCC1 438905257 YFGHSJQRHWWZFZ-KRWDZBQOSA-N 426.369 4.341 0 50 IIAA Cc1cc(-c2ccc(S(=O)(=O)N3CCC[C@@H]3c3ccc(CN(C)C)cc3)s2)on1 952973956 ABDVOGKUSQDHIP-GOSISDBHSA-N 431.583 4.299 0 50 IIAA Cc1c(C(=O)OCc2coc(Cc3ccccc3)n2)nnn1-c1ccc2ncccc2c1 1875340934 ZSBRPLKARXONEB-UHFFFAOYSA-N 425.448 4.060 0 50 IIAA O=C(Nc1ccc(C2(O)COC2)cc1)c1cc(-c2ccccc2F)nc2onc(C3CC3)c12 2325731525 QYJIWBUOUXKGRC-UHFFFAOYSA-N 445.450 4.376 0 50 IIAA C[C@@H]1CCCC[C@@H]1CC(=O)N=[S@@](C)(=O)C1CCN(C(=O)c2scnc2Cl)CC1 2332238745 JTNMRUADOPBYKJ-MUKSBBSRSA-N 446.038 4.242 0 50 IIAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)n2C)sc(C)c1C 812967 YAASUEJIHHFJID-UHFFFAOYSA-N 430.555 4.068 0 50 IIAA CCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc(C(N)=O)c1C 997450 KMOQILYLFZKRMB-UHFFFAOYSA-N 436.489 4.208 0 50 IIAA O=C(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccccc1I 1432685 MDDSDCVSUUTDKO-UHFFFAOYSA-N 440.244 4.253 0 50 IIAA CC(C)COC[C@@H]1C[C@]2(C[C@@](C)(c3csc(Nc4ccccc4)n3)OC2=O)C(=O)O1 8740374 SBIIPIYVHGZREK-SSKFGXFMSA-N 430.526 4.023 0 50 IIAA biogenic O=C(c1csc(Cc2ccccc2)n1)N1CCC[C@@](CO)(CCOc2ccccc2)C1 12303254 YCELBWXMHFYTTO-RUZDIDTESA-N 436.577 4.418 0 50 IIAA C[C@H](NC(=O)c1cn(Cc2cccc(C(F)(F)F)c2)nn1)c1cnn(-c2ccccc2)c1 12716966 LLMWUHXVLZYVBW-HNNXBMFYSA-N 440.429 4.022 0 50 IIAA COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccccc3)nn2[C@@H]1c1ccccn1 13124776 DHBWJZALVDMLAJ-JOCHJYFZSA-N 438.491 4.276 0 50 IIAA O=C1N(Cc2ccccc2)C(=O)C2(CCN(Cc3ccoc3)CC2)N1CCc1ccccc1 14741359 XWRZVFCSRQXRAM-UHFFFAOYSA-N 443.547 4.321 0 50 IIAA CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)[C@H](c2ccc(C(F)(F)F)cc2)CC(=O)N1 14954393 OLIIUAHHAZEXEX-AWEZNQCLSA-N 432.377 4.237 0 50 IIAA in-vitro CCOC(=O)[C@@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cc(C(C)C)nn2C)C1 15065643 DWVMBZMRKHNRCG-HSZRJFAPSA-N 431.964 4.225 0 50 IIAA COc1ccccc1C(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccc(C)cc1 15767934 NDOGOEHDLOXOCJ-DEDYPNTBSA-N 430.460 4.142 0 50 IIAA Cc1c(NC(=O)CSc2nc(-c3ccccc3)cs2)c(=O)n(-c2ccccc2)n1C 16193312 ZBNBMQCSEHNUQM-UHFFFAOYSA-N 436.562 4.339 0 50 IIAA O=C(O)[C@H]1C2CCC(CC2)[C@@H]1C(=O)Nc1sc2c(c1C(=O)N1CCCCC1)CCCC2 19641704 NKEOQCWUXVQESO-BURPLHJFSA-N 444.597 4.329 0 50 IIAA CCOc1ccc(CN2CCN(C[C@@H](O)Cn3c4ccccc4c4ccccc43)CC2)cc1 19891734 OXQRYRABXLSCLE-HSZRJFAPSA-N 443.591 4.372 0 50 IIAA O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1c(O)c2cccc3c2n(c1=O)CC3 100621325 PATYZDYDARAFJE-UHFFFAOYSA-N 447.560 4.440 0 50 IIAA COc1ccccc1S(=O)(=O)Nc1ccnc2c(Cl)cc(Br)cc12 225695049 KRSVRQKOSZZUFF-UHFFFAOYSA-N 427.707 4.460 0 50 IIAA Cc1csc(Oc2ccc(NS(=O)(=O)c3cnn(-c4ccccc4)c3)cc2F)n1 328594233 COHPKIAOALTILI-UHFFFAOYSA-N 430.486 4.369 0 50 IIAA CC1(C)C[C@H](OC(=O)C2CCN(c3cnccn3)CC2)c2cc(Br)ccc2O1 328594586 WBUGHRJHUXAKBF-SFHVURJKSA-N 446.345 4.301 0 50 IIAA O=C(CSc1n[nH]c(-c2ccccc2O)n1)N1Cc2ccccc2[C@H](c2ccccc2)C1 436650815 CASWSBHALYAZDQ-NRFANRHFSA-N 442.544 4.444 0 50 IIAA C[C@@H](C[C@@H](O)c1ccc(F)cc1)NC(=O)NCCC(=O)Nc1cc(Cl)cc(Cl)c1 1312779421 HVCONSGRLZLURB-KPZWWZAWSA-N 442.318 4.273 0 50 IIAA CC(C)Oc1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1 951046 PHWMLDVEUYRPPG-QHCPKHFHSA-N 428.488 4.320 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)Cc2ccccc2)cc1 978901 CUFDLDVESRKPAS-UHFFFAOYSA-N 442.968 4.156 0 50 IIAA O=C(Nc1cccc(Cl)c1N1CCOCC1)c1cccc(I)c1 1065272 WTYWWPPBUIRXAL-UHFFFAOYSA-N 442.684 4.034 0 50 IIAA CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)cc2)ccc1Br 1230712 OMVJINJLLNBHJM-UHFFFAOYSA-N 445.766 4.385 0 50 IIAA C[C@@H]1CN(c2nc3ccccc3nc2SCC(=O)Nc2ccc(F)cc2)C[C@@H](C)O1 9594602 VCCBRBVDEXVDIA-HUUCEWRRSA-N 426.517 4.113 0 50 IIAA Cc1nnc(SCC(=O)N2CCC[C@@H](C(=O)c3ccc(Oc4ccccc4)cc3)C2)o1 11874909 QZHKDSGCZKCAKE-GOSISDBHSA-N 437.521 4.384 0 50 IIAA O=C(Nc1ccc(-c2ccn[nH]2)cc1)[C@@H]1CCCN(Cc2cc3c(cc2Cl)OCO3)C1 12439118 WCRDEPARLOEUAO-MRXNPFEDSA-N 438.915 4.310 0 50 IIAA COc1ccccc1-c1ccnc(-n2ncc(C(=O)NCc3ccccc3)c2C2CC2)n1 14988674 QZFOTBGNGJTNHY-UHFFFAOYSA-N 425.492 4.145 0 50 IIAA CCOc1cc2c(cc1OCC)[C@@H](c1cc(OC)c(OC)cc1Br)NCC2 20478025 QZOWSGFQNCCZEG-NRFANRHFSA-N 436.346 4.499 0 50 IIAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1 77360425 DXSYYBWVMLQXLJ-OAHLLOKOSA-N 444.915 4.348 0 50 IIAA CC(C)NC[C@H](O)C[C@@]1(c2ccccc2)C(=O)N(c2ccccc2)N=C1c1ccccc1 96028163 IIVNNPIJYWKFSK-SQHAQQRYSA-N 427.548 4.125 0 50 IIAA CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3([C@H](C)O)c3ccccc32)cc1 101648685 NKLNEMXFGBGNNF-PGCQCANASA-N 439.511 4.017 0 50 IIAA COc1cccc(OC)c1C(=O)Nc1cc(S(=O)(=O)Nc2ccccc2)c(F)cc1C 447634247 NKVMCCDVESOEDN-UHFFFAOYSA-N 444.484 4.204 0 50 IIAA CCn1c(-c2ccc(Cl)cc2)nn(CN2Cc3ccccc3[C@H](C(=O)OC)C2)c1=S 1875302967 PMEFLVDTMYCJIJ-LJQANCHMSA-N 442.972 4.484 0 50 IIAA Brc1cnccc1CCN1C[C@H]2CC[C@H]1[C@H]1CN(Cc3ccccc3)C[C@H]21 2325879895 LOZDXYLYPKYODJ-JFYQVNSESA-N 426.402 4.229 0 50 IIAA CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCCc2ccccc2)cc1 969887 QGASFYNNKFBMAQ-UHFFFAOYSA-N 442.968 4.279 0 50 IIAA Cn1ncc(Br)c1CNC(=O)c1cc(-c2ccc(Cl)cc2Cl)on1 2799157 YUYWWLBAFZHPIY-UHFFFAOYSA-N 430.089 4.074 0 50 IIAA CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCOc1ccc(C2CCCCC2)cc1 8439756 URMIDISYCNRIJD-AREMUKBSSA-N 447.579 4.458 0 50 IIAA CCOC(=O)C[C@@H](NC(=O)COc1ccc(Cl)cc1Cl)c1ccc(OC)cc1 8869964 NDGLMVDFUKHXRF-QGZVFWFLSA-N 426.296 4.192 0 50 IIAA O=C(c1cnsn1)N(Cc1ccc(OCc2ccc(F)cc2)cc1)Cc1cccnc1 11791125 HGNKIONXJKCBFV-UHFFFAOYSA-N 434.496 4.494 0 50 IIAA O=C1CC[C@H](NC2CCN(Cc3ccccc3)CC2)CCN1Cc1ccccc1Cl 11967523 OUWNNEQWXNFACU-QFIPXVFZSA-N 426.004 4.475 0 50 IIAA Cn1c(CCNC(=O)C2(c3ccccc3)CCCCC2)nnc1SCc1ccccn1 12152671 FZVGSLXEBHIKDE-UHFFFAOYSA-N 435.597 4.063 0 50 IIAA CN(Cc1nccs1)[C@@H]1CCc2c(sc3ncn(CCc4ccccc4)c(=O)c23)C1 14952488 ZWPBMABSLDQRMC-QGZVFWFLSA-N 436.606 4.147 0 50 IIAA Cc1cccc(CN2CCN(c3cccc4c3C(=O)N([C@H](C)c3nccs3)C4=O)CC2)c1 15067902 UIMCTCVJXMENCL-GOSISDBHSA-N 446.576 4.131 0 50 IIAA O=C(N[C@H](NCc1cccnc1)C(Cl)(Cl)Cl)c1ccc(Br)cc1 19316167 SBISOGPNPWSTHJ-AWEZNQCLSA-N 437.552 4.060 0 50 IIAA CCOC(=O)C1=C(Nc2ccc(C)cc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1 34896912 KYSRVHAIFGMNEQ-HNVPCBRESA-N 437.536 4.342 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c2cc(C)ccc2C)cc1 101670677 FJVITXOKHZOWPF-ONTIZHBOSA-N 426.582 4.112 0 50 IIAA O=C(c1ccc(O[C@H]2CCOC2)cc1)c1cc(I)ccc1Cl 147640315 WBBJCIOCSVFCNI-AWEZNQCLSA-N 428.653 4.343 0 50 IIAA in-vitro O=C1Cc2cc(NC(=O)C3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)ccc2N1 170626627 VBFLOKKEPXZDAD-UHFFFAOYSA-N 438.837 4.104 0 50 IIAA O=C1C[C@@H](c2ccc(C(=O)O)cc2)c2c(cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O1 217801909 PGRLXHDKGGWCME-INIZCTEOSA-N 444.395 4.010 0 50 IIAA biogenic CSc1ccc(O[C@@H](C)C(=O)Nc2ccc(O)cc2I)cc1 225434561 AQLYTMNCAGXIEG-JTQLQIEISA-N 429.279 4.125 0 50 IIAA COc1ccc([C@@H](CNC(=O)N2CCC(c3ncc(C)s3)CC2)N2CCCC2)cc1 431207408 GXBNPGTXIJNSHH-OAQYLSRUSA-N 428.602 4.186 0 50 IIAA COc1ccc(NC(=S)NC(=O)c2cc(I)ccc2Cl)cc1 724324 JYQRUUBTDBBXIB-UHFFFAOYSA-N 446.697 4.080 0 50 IIAA COc1cccc(-n2c(SC[C@@H]3CCCO3)nnc2C2CCN(CC(C)C)CC2)c1 12078203 DESMSWOLYDTAIP-NRFANRHFSA-N 430.618 4.382 0 50 IIAA COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(C)nn2C)c1OC 12206663 XRUFFTSHTSDSEX-QHCPKHFHSA-N 430.508 4.015 0 50 IIAA C[C@@H](NC(=O)c1ccc(N2CCC(NCCc3ccccn3)CC2)cc1)c1ccccc1 12243207 ZAUIAVXLFZQHST-OAQYLSRUSA-N 428.580 4.374 0 50 IIAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCc2nc[nH]c2[C@@H]1c1ccccn1 12307194 MOWCNJUHVCBFFK-QFIPXVFZSA-N 449.898 4.298 0 50 IIAA COC(=O)C1=C(CNc2ccc(C(F)(F)F)cc2)NC(=O)N[C@@H]1c1cc(C)ccc1C 16448150 QGQLQTRCQCZBFJ-LJQANCHMSA-N 433.430 4.215 0 50 IIAA CCOc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)c2ccc(F)cc2)cc1 16448390 BEORGMMLWLOJHF-UHFFFAOYSA-N 448.560 4.259 0 50 IIAA COc1ccc(-c2n[nH]cc2CN2CCN(Cc3cccc(Cl)c3)CC2)c(OC)c1 19743517 AASJXAJVBCTIFA-UHFFFAOYSA-N 426.948 4.065 0 50 IIAA CCOc1cc(CN2CCC[C@@H](N3CCN(c4ccc(F)cc4)CC3)C2)ccc1OC 20774109 JKLKPJRVNABPGT-HSZRJFAPSA-N 427.564 4.020 0 50 IIAA COC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21 97756717 GPJLBPADEUSQSY-OAQYLSRUSA-N 439.508 4.189 0 50 IIAA COc1ccccc1[C@H](O)CNC(=O)Nc1cc(C(F)(F)F)ccc1Br 225522464 HPXMKXSIIOVGQU-CQSZACIVSA-N 433.224 4.332 0 50 IIAA Cc1ccccc1C1=NN(C(=O)c2cccs2)[C@@H](c2ccccc2NS(C)(=O)=O)C1 252497294 QDAOSXCEVGGPQY-HXUWFJFHSA-N 439.562 4.420 0 50 IIAA C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](OC(=O)CCN3CCOCC3)CC[C@H]12 253531186 SOVVOZGIBCKCDI-FYQHCMNTSA-N 431.617 4.232 0 50 IIAA biogenic O=C(Nc1ccc(S(=O)(=O)c2ncc(C(F)(F)F)cc2Cl)cc1)c1cccnc1 263639984 RCAFXQKGDFXABY-UHFFFAOYSA-N 441.818 4.234 0 50 IIAA COc1cccc(C2CCN(C(=O)C[C@@](O)(c3nc(C)cs3)C(F)(F)F)CC2)c1 748243046 WNZSSLDHMBJGHN-LJQANCHMSA-N 428.476 4.006 0 50 IIAA CCc1cccc2c(C(=O)CN(C)CC3CCN(C[C@H](O)c4ccccc4)CC3)c[nH]c12 1875256240 GJIDLAPWUHBXAM-VWLOTQADSA-N 433.596 4.290 0 50 IIAA COc1ccc(C(=O)N2CCC[C@@H](NC(=O)[C@H](OCC(C)C)C(C)C)C2)c(C(F)F)c1 2325827360 DDLPHJIOIYTWJA-OXQOHEQNSA-N 440.531 4.051 0 50 IIAA CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCc2ccc(Br)cc2)cc1 623382 ZVQGOSLFLRAEIH-IBGZPJMESA-N 445.313 4.219 0 50 IIAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C3CCCCC3)cc2)cc1C 677073 AJJJQYQFSMMMFL-UHFFFAOYSA-N 445.610 4.498 0 50 IIAA CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(OS(C)(=O)=O)cc12 2406377 HHFYWFIIKMJDGN-UHFFFAOYSA-N 439.283 4.377 0 50 IIAA biogenic COc1cccc(CN2CCC[C@]3(CCN(C(=O)c4csc(C(C)C)n4)C3)C2)c1OC 11954058 NIBBKQKNCNGHQP-DEOSSOPVSA-N 443.613 4.412 0 50 IIAA Cc1ccccc1CN1CCC(CN(C[C@@H]2CCCO2)C(=O)CCc2ccccn2)CC1 12434499 DCMNUIHFKHSZGZ-SANMLTNESA-N 435.612 4.242 0 50 IIAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3ccc(F)cc3F)C2)c(OC)c1 12592360 ISNNLAQADRSGQO-KRWDZBQOSA-N 432.511 4.291 0 50 IIAA CC(=O)c1cc(C(=O)N2CCC[C@@H](CCC(=O)NCc3ccc(F)c(F)c3)C2)cs1 12835596 IDLLQLBKDCSVEZ-HNNXBMFYSA-N 434.508 4.178 0 50 IIAA Cc1nc(CN(C)Cc2ccc(OCCN(C)C(=O)c3cccc(F)c3)cc2)cs1 14990462 ULZQUXRAFOVEPF-UHFFFAOYSA-N 427.545 4.374 0 50 IIAA CCOC(=O)c1cc(CC)sc1NC(=O)CSc1nnc(-c2ccccc2)n1C 17097069 SCLIFIQMCSMPHW-UHFFFAOYSA-N 430.555 4.014 0 50 IIAA O=C(CC(c1ccccc1)c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 19369185 RDWVMICTKORTAO-UHFFFAOYSA-N 428.532 4.282 0 50 IIAA CSc1ccc2cc(CNCc3ccc4c(c3)OCO4)c(=O)n(Cc3ccncc3)c2c1 20204527 NTQCEQNTZOVEOY-UHFFFAOYSA-N 445.544 4.185 0 50 IIAA CCc1ccc([C@@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2nnc(C)n2C2CC2)cc1 225732678 CJANHEXNPIXTMO-NRFANRHFSA-N 425.577 4.278 0 50 IIAA CC(C)(C)OC(=O)NC[C@H]1CC[C@H](C(=O)NC2CCN(Cc3ccccc3)CC2)CC1 245256631 SBDWEGLQMXXFNY-XUTJKUGGSA-N 429.605 4.098 0 50 IIAA NC(=O)COc1cccc(CNC(=O)c2cc(Cl)ccc2Oc2ccc(F)cc2)c1 464163839 XAQCXBNGZIYBTP-UHFFFAOYSA-N 428.847 4.066 0 50 IIAA O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3Cc4ccccc4C4(CCC4)C3)ccc21 1322788699 BFZDZFNMDWNAES-UHFFFAOYSA-N 443.524 4.142 0 50 IIAA O=C(N=[S@]1(=O)CCCN(C(=O)c2csc(C3CC3)n2)CC1)[C@@H]1[C@H]2CCCCCC[C@H]21 2332238555 CLBMBSNKTDSXDK-PIEQGPQRSA-N 449.642 4.077 0 50 IIAA CCOC(=O)COc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 1145902 ODSQEGOZCUWCLQ-UHFFFAOYSA-N 437.823 4.102 0 50 IIAA Cc1ccc(N(CC(=O)N(Cc2ccccc2)Cc2ccccc2)S(C)(=O)=O)cc1C 1198211 VPLYSTSZPPTGRE-UHFFFAOYSA-N 436.577 4.298 0 50 IIAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(C(=O)Cc2cccc(C)c2)CC1 12465703 GRVHHENQWSGBMI-UHFFFAOYSA-N 447.539 4.250 0 50 IIAA CCn1nc(C)c(CN2CCC3(CC2)C[C@H]3C(=O)NCc2ccccc2C(F)(F)F)c1C 14885681 JJRBMWPSOPQNGJ-NRFANRHFSA-N 448.533 4.457 0 50 IIAA COc1ccccc1CCNC1CCN(c2cccc(NC(=O)c3cccnc3)c2)CC1 14997165 YYJUJTALQRWZPS-UHFFFAOYSA-N 430.552 4.144 0 50 IIAA Cc1cc2c(c(-c3ccc4nc(C)ccc4c3)c1)O[C@H](CNC(=O)c1cc3ncccn3n1)C2 15000478 QJWBTDRRJJOGOU-NRFANRHFSA-N 449.514 4.295 0 50 IIAA CSc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCCCC3)nn2)cc1 65365364 LROYNVVAVXOMJB-GOSISDBHSA-N 434.569 4.157 0 50 IIAA Fc1ccc([C@H]2Cn3nnc(-c4nc(-c5ccccc5Br)no4)c3CO2)cc1 169758266 BBMAYUIZDKSAPB-MRXNPFEDSA-N 442.248 4.168 0 50 IIAA CCOc1ccc([C@H]2Cn3nnc(-c4nc(-c5cccc(OCC)c5)no4)c3CO2)cc1 169758418 NDBVONPXMJVUKX-HXUWFJFHSA-N 433.468 4.064 0 50 IIAA O=C(NCc1ccccc1C(F)(F)F)C1CCN(c2cc(C(F)(F)F)ncn2)CC1 169772398 VOKFWDCVSOYIOB-UHFFFAOYSA-N 432.368 4.047 0 50 IIAA COc1ccc(CCc2nc(-c3nnn4c3CO[C@@H](c3ccc(Cl)cc3)C4)no2)cc1 169780688 MIORBUNCAYOVDB-LJQANCHMSA-N 437.887 4.047 0 50 IIAA CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4F)[C@H]3C2=O)cc1 245313078 ZPTSNQBCAKAQMC-DNVJHFABSA-N 432.451 4.276 0 50 IIAA CC(=O)[C@@H]1[C@H](C(=O)c2ccncc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=C(C)c3ccccc3N12 252517670 OJNVTMSOKHBJLS-FQJHJXCSSA-N 449.510 4.034 0 50 IIAA CN(CC(C)(C)CNC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)c1cc2cc(F)ccc2[nH]1 473946537 AHZQWSMKFQRUJU-UHFFFAOYSA-N 438.478 4.456 0 50 IIAA O=C(NCc1ccnc(O[C@@H]2CCOC2)c1)N(Cc1cccc(-c2cccnc2)c1)C1CC1 1875254939 MCANTAHUCSBTIR-XMMPIXPASA-N 444.535 4.186 0 50 IIAA O=C([C@H]1CCO[C@H]1c1cnn(-c2ccccc2F)c1)N1Cc2ccccc2C(F)(F)C1 1875329260 NFMBUSFSVUHCRL-UWJYYQICSA-N 427.426 4.223 0 50 IIAA C[C@@H](C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)c1cccc(C(=O)c2ccccc2)c1 2325869497 QIIJRXNDTPSCJH-MZNJEOGPSA-N 440.499 4.315 0 50 IIAA Cc1nc(F)ccc1-c1cn(CCCCNC(=O)C(F)(F)/C=C/c2ccccc2)nn1 2325871033 ZIHVSKTVIPIDCR-VAWYXSNFSA-N 429.446 4.033 0 50 IIAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)Nc1c(F)cccc1F 1142528 FSQYVYIXZGRCBH-UHFFFAOYSA-N 426.460 4.066 0 50 IIAA COc1ccccc1OCc1ccc(C(=O)Nc2ncn(Cc3ccccc3Cl)n2)o1 2796301 AOWYRWJGLADDKA-UHFFFAOYSA-N 438.871 4.413 0 50 IIAA O=C(NCc1ccco1)/C(=C/C=C\c1ccccc1)NC(=O)c1ccc(Br)o1 8683668 ZJOFKIUCCJDDNA-UDERVNPKSA-N 441.281 4.279 0 50 IIAA CCOc1cc(CN2CCN(Cc3cc(Br)ccc3OC)CC2)ccc1OC 19788065 QOYKEESWWVXZEO-UHFFFAOYSA-N 449.389 4.183 0 50 IIAA O=C(/C=C\c1ccccc1)N[C@@H](NC(=S)Nc1ccccc1O)C(Cl)(Cl)Cl 33387669 HBUKBRDASJYJQI-SNGWPZLWSA-N 444.771 4.205 0 50 IIAA CCOc1ccc(C(=O)N2CCCN(c3cc(-c4ccccc4)n[nH]3)CC2)cc1OCC 169755626 GGVCTVJBIBHPGZ-UHFFFAOYSA-N 434.540 4.227 0 50 IIAA COc1ccc(C2=NN(S(C)(=O)=O)[C@H](c3cc4cccc(OC)c4nc3Cl)C2)cc1 170612457 HQRVPPGLOZBMLZ-SFHVURJKSA-N 445.928 4.016 0 50 IIAA O=S(=O)(c1ccc(F)cc1)N1N=C(c2cccs2)C[C@@H]1c1cnc2ccccc2n1 225511899 UGQXFYRWOZVSLE-HXUWFJFHSA-N 438.509 4.370 0 50 IIAA Cc1cn(Cc2ccc(Cl)cc2)c(=O)n(Cc2ncc(C(F)(F)F)cc2Cl)c1=O 263639799 JDMHENYTHSFLOV-UHFFFAOYSA-N 444.240 4.136 0 50 IIAA COc1cnccc1N1CCN(C(=O)[C@@H]2CC=CC[C@@H]2c2nc3ccccc3s2)CC1 478458553 LNZVHHVEEISUFR-ZWKOTPCHSA-N 434.565 4.099 0 50 IIAA O=C(Cn1ccc2ccc(F)cc21)NC[C@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775971410 JOTWIKIPEABEBH-JOCHJYFZSA-N 441.506 4.336 0 50 IIAA Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1F 1875253249 DYBHNBGGKZPPFO-UHFFFAOYSA-N 438.830 4.066 0 50 IIAA O=C(NCc1ccnc(O[C@H]2CCOC2)c1)N(Cc1cccc(-c2cccnc2)c1)C1CC1 1875254938 MCANTAHUCSBTIR-DEOSSOPVSA-N 444.535 4.186 0 50 IIAA CNC(=O)c1ccc(O)c(NC(=O)c2ccc(OCc3ccc4ccccc4n3)cc2)c1 1875350973 GYKJHXMSPPULDM-UHFFFAOYSA-N 427.460 4.131 0 50 IIAA O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)N1CC[C@@H](S(=O)(=O)N2CCCC2)C1 2325735550 ONMUKEZOGAURNS-HXUWFJFHSA-N 449.960 4.164 0 50 IIAA CC1(C)CN(C(=O)OCc2ccccc2)[C@H]1C(=O)Nc1cccc(-c2ccc(O)nc2)c1 2325853763 ALRUPAWJGNTQME-QFIPXVFZSA-N 431.492 4.440 0 50 IIAA CC(C)c1scnc1C(=O)N=[S@](C)(=O)C1CCN(C(=O)[C@@H](C)c2ccccc2)CC1 2332238485 ATVLBOPFCMVFSG-BEIWTESXSA-N 447.626 4.299 0 50 IIAA CCOC(=O)c1ccc(N2C(=O)[C@@H](Oc3ccc(OC)cc3)[C@@H]2c2ccccc2OC)cc1 1141522 VXNKSSUFQWLFIW-ZEQRLZLVSA-N 447.487 4.416 0 50 IIAA O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(F)c1 1177940 WHNUVEUSRYOMLJ-UHFFFAOYSA-N 446.931 4.351 0 50 IIAA COc1cccc(C(=O)N[C@@H](NC(=S)Nc2ccccc2)C(Cl)(Cl)Cl)c1 3053016 UGMBOYHFJVAXGF-HNNXBMFYSA-N 432.760 4.108 0 50 IIAA COc1ccc(N[C@@]2(C(F)(F)F)NC(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)cc1 8857481 MCLCZZCOBFYQFT-MRXNPFEDSA-N 449.307 4.021 0 50 IIAA O=C(Cc1cccs1)N1CCOc2ccc(CN3CCN(c4ccccc4)CC3)cc2C1 12038128 UREMWABWVVQOPT-UHFFFAOYSA-N 447.604 4.034 0 50 IIAA Cc1ccc(-c2ccc(/C=C(\NC(=O)c3ccccc3)C(=O)NC[C@@H]3CCCO3)o2)cc1 12461967 SMZRUXPTMRSODN-NRPPHEFGSA-N 430.504 4.321 0 50 IIAA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1 13329692 MWEHPUZZRVZLBU-UHFFFAOYSA-N 425.872 4.028 0 50 IIAA COCCn1c(C(=O)OC)c(NC(=O)CC(C)C)c2cc(NC[C@@H]3CC=CCC3)cnc21 14740530 CJCZJIXBKKXXHA-QGZVFWFLSA-N 442.560 4.222 0 50 IIAA O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)N1CCC[C@H](c2ccccc2)CC1 14881375 YSTLRBHYAJLRBU-IBGZPJMESA-N 444.564 4.075 0 50 IIAA Cc1ccc(-n2cc(CN3CCN(c4ncccn4)CC3)c(-c3ccc(F)cc3)n2)cc1 55270210 HUXXJLSEAKHZOD-UHFFFAOYSA-N 428.515 4.099 0 50 IIAA COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2ccsc2)CC(=O)O4)cc1O 217670102 HHLNLDQUCMUJNT-CYBMUJFWSA-N 436.441 4.382 0 50 IIAA biogenic Cc1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c2)cc1Cl 239309608 HTFGYPDVWCBWOI-DVBWKPSCSA-N 432.907 4.458 0 50 IIAA COc1cc(C[C@]2(CCC(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)CCC(=O)N2)ccc1F 244735122 NTECNDZRQYFHDR-AYCKEJKLSA-N 430.564 4.233 0 50 IIAA O=C(Nc1nnc(Cc2ccc(Cl)cc2)s1)[C@H](c1ccccc1)N1CCCCC1=O 426313933 XZWGMIMWOZZTFU-FQEVSTJZSA-N 440.956 4.475 0 50 IIAA CCOc1cc(/C=C/C(N)=O)cc(I)c1OCc1ccc(C)cc1 1776111121 MINJHWZKTKSNBR-CMDGGOBGSA-N 437.277 4.076 0 50 IIAA O=C(N=c1cc(C2CCOCC2)o[nH]1)NCC1(c2cc(F)cc(C(F)(F)F)c2)CC1 1857527024 KSLLLEFZXJEKRR-UHFFFAOYSA-N 427.398 4.002 0 50 IIAA Cc1ccc(S(=O)(=O)Oc2c(C(=O)c3ccc(Cl)cc3Cl)c(C)nn2C)cc1 1532169 ASRAWSBMDXVNLX-UHFFFAOYSA-N 439.320 4.342 0 50 IIAA biogenic,in-vitro CCOC(=O)c1c(N[C@@H](NC(=O)CC)C(Cl)(Cl)Cl)sc(C(C)=O)c1C 3212796 DZHCFTPKMSRVRQ-CQSZACIVSA-N 429.753 4.070 0 50 IIAA Cc1ccccc1[C@@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1C(=O)c1cccs1 9060546 IUUNLTJLNXMHFN-FQEVSTJZSA-N 439.562 4.420 0 50 IIAA COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCC(=O)O 9295705 YQZZSPWOZSBZBV-MFOYZWKCSA-N 433.869 4.049 0 50 IIAA Cc1noc(C)c1CC(=O)NCc1nnc(SCc2ccccc2Cl)n1CC(C)C 12034289 HSNRARJFVLFWNI-UHFFFAOYSA-N 447.992 4.344 0 50 IIAA CC(=O)NCC[C@H]1CCCCN1C(=O)CCc1nnc(-c2ccc(-c3ccccc3)cc2)o1 14950432 HFBDTLWAQZZWIY-HSZRJFAPSA-N 446.551 4.244 0 50 IIAA Cc1ccc(OCCN(C)C(=O)[C@@H]2CC23CCN(Cc2cccc4nccnc24)CC3)cc1 14964209 ZZBSVFZLCBUPFL-QHCPKHFHSA-N 444.579 4.078 0 50 IIAA CCc1c(C)nc(-c2ccc(F)cc2)n(CC(=O)Nc2ccc(Br)cc2)c1=O 169757585 WSLKCHHWYNNKOG-UHFFFAOYSA-N 444.304 4.321 0 50 IIAA Cc1ccc(-c2nn(Cc3ccccc3)cc2CNc2ccc(S(N)(=O)=O)cc2)cc1C 225641233 UKQPXMZDBWDFBB-UHFFFAOYSA-N 446.576 4.475 0 50 IIAA CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C[C@H](c1cccc2ccccc12)n1cccc1 263586817 YHDPEDSRNQJLQE-FTJBHMTQSA-N 437.543 4.320 0 50 IIAA biogenic CC(C)c1c(C(=O)N(C)CCc2ccccn2)cnn1-c1nccc(-c2cccs2)n1 299758520 MCPATYOEQCXESS-UHFFFAOYSA-N 432.553 4.224 0 50 IIAA CN(C)CC(=O)Nc1ccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 465358504 WYUKLQRXRNIGQS-UHFFFAOYSA-N 433.352 4.477 0 50 IIAA C[C@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(-c2ccncc2)cc1 780620555 TWURZDCRCMTLES-HJPURHCSSA-N 428.492 4.286 0 50 IIAA CCOc1ccc2oc(-c3ccccc3)c(C(=O)N3C[C@@H]4CNC[C@]4(CCC(=O)O)C3)c2c1 1772700590 CYIUEMXHJIJLFT-HFJWLAOPSA-N 448.519 4.025 0 50 IIAA CCO[C@@H]1C[C@H](NC(=O)[C@@H]2CCCN2c2ncc(C(F)(F)F)cc2Cl)C12CCC2 1875260392 MKQTZAVBPSYXPE-HRCADAONSA-N 431.886 4.187 0 50 IIAA CC(C)(C)NS(=O)(=O)c1cccc(-c2nc(Cc3cc(C(F)(F)F)co3)no2)c1 2325850325 UURJARIHRKFVJS-UHFFFAOYSA-N 429.420 4.016 0 50 IIAA Cc1nn(-c2ccc(F)cc2)c(C)c1[C@H](NC(=O)C[C@H](C)c1ccc(F)cc1F)C(=O)O 2325877163 KZWGIICYXXOTEI-YTEVENLXSA-N 445.441 4.342 0 50 IIAA COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3C)c3ccccc32)cc1OC 990071 NEQSCZNWFKTOQI-SANMLTNESA-N 431.488 4.020 0 50 IIAA O=C(c1ccccc1)N1C=CN(C(=O)c2ccccc2)C1c1nccn1C(=O)c1ccccc1 1506235 DQMYMCZOJWGALZ-UHFFFAOYSA-N 448.482 4.340 0 50 IIAA COCCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 2146053 IRWBBLLROSZBBV-UHFFFAOYSA-N 448.951 4.233 0 50 IIAA C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(Cl)c2)cc1)c1ccccc1 2838311 RNAJPBFNYWKMSQ-MRXNPFEDSA-N 444.940 4.397 0 50 IIAA C[C@H](Oc1ccccc1)C(=O)Nc1cc(NC(=O)[C@H](C)Oc2ccccc2)cc(C(=O)O)c1 9137010 HYIGHJVCCGOPLL-IRXDYDNUSA-N 448.475 4.197 0 50 IIAA CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C(=O)c1cc(=O)c2ccccc2o1 12373071 RVSBOXRRDJLAEO-UHFFFAOYSA-N 438.955 4.473 0 50 IIAA O=C1C[C@H](N2CCC(Cc3ccccc3)CC2)C(=O)N1c1cccc(Br)c1 13590137 DTJKFBWWGFMFTE-FQEVSTJZSA-N 427.342 4.036 0 50 IIAA CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccccc2)CCO3)C1 14958912 RBICZGAHVDWGTG-DEOSSOPVSA-N 435.612 4.162 0 50 IIAA CCc1cc(-c2nnc(SCC(=O)Nc3ccccc3)n2C[C@H]2CCCO2)cs1 17096109 MLOMZDBTYHUTGF-QGZVFWFLSA-N 428.583 4.479 0 50 IIAA COC(=O)c1c(NC(=S)N2CCN(c3ccc(O)cc3)CC2)sc2c1CCCCC2 19643952 YWDLEVHDKZEBAL-UHFFFAOYSA-N 445.610 4.028 0 50 IIAA COc1ccc(CN2CCN(S(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)CC2)cc1 20248665 VPDBTTFNXMJXFD-UHFFFAOYSA-N 449.787 4.162 0 50 IIAA CCOC(=O)c1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccccc2OC)cc1 22184688 GVYMGXLOVVDGDW-OQKWZONESA-N 444.487 4.282 0 50 IIAA Cc1ccccc1N1CCN([C@@H]2CCCN(C(=O)c3ccccc3C(F)(F)F)C2)CC1 55060755 NUSWLZOUMCSICI-LJQANCHMSA-N 431.502 4.441 0 50 IIAA CN(Cc1ccccc1)Cc1c(C(=O)N2CCN(C3CCCCC3)CC2)nc2ccccn12 55225877 YVQXYZKVSDLTEJ-UHFFFAOYSA-N 445.611 4.057 0 50 IIAA CCCN(Cc1cnc(S(=O)(=O)CC2CC2)n1CC1CCCCC1)C[C@H]1CCCO1 55369192 LMEHIPFHYFCOIA-JOCHJYFZSA-N 437.650 4.038 0 50 IIAA CCc1c(C(=O)NC[C@H]2C[C@H]3C=C[C@H]2C32CC2)c(=O)cc(C)n1Cc1ccc(OC)cc1 104313863 WHGSGIHROAZTTA-KCZVDYSFSA-N 432.564 4.108 0 50 IIAA O=C(NCCc1ccccn1)[C@@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2 169772754 QDKJSBDRZNTDTO-VWLOTQADSA-N 439.559 4.493 0 50 IIAA CCOC(=O)c1csc([C@@H]2CCCN2C(=O)COc2ccc(C(F)(F)F)cc2)n1 170611817 WWJDMMWICZOKJJ-HNNXBMFYSA-N 428.432 4.081 0 50 IIAA CC1(C)OC(=O)C2(Cc3ccc(Cl)cc3N3CC[C@H](c4ccccc4)C[C@H]32)C(=O)O1 247946446 IJKHXNLCHZCOFH-JXFKEZNVSA-N 425.912 4.471 0 50 IIAA COCCN(Cc1ccc(Br)s1)C(=O)N[C@@H](C)CCc1ccc(O)cc1 494563211 NKUPUHHDGDRATH-AWEZNQCLSA-N 441.391 4.396 0 50 IIAA N[C@H]1CCO[C@H](C2CCN(C(=O)c3cnc(-c4c(Cl)cccc4Cl)s3)CC2)C1 1775988855 MQODPTJQBJINIU-BBRMVZONSA-N 440.396 4.475 0 50 IIAA Cc1nc2c(s1)CCC[C@@H]2C(=O)OCc1cccc(F)c1I 1875263070 YLAOPPXRPKHWGQ-NSHDSACASA-N 431.270 4.359 0 50 IIAA C[C@H]1C[C@@H](CNC(=O)NC[C@H]2C[C@@H](C)N(Cc3ccccc3)C2)CN1Cc1ccccc1 2325748902 RUZKIBGEBMRHAN-MNHALERFSA-N 434.628 4.107 0 50 IIAA O=c1[nH]c2ccc(Br)cc2cc1-c1noc(Cc2ccc(O)c(Cl)c2)n1 2325862908 NAJAUGFMVBTGCM-UHFFFAOYSA-N 432.661 4.290 0 50 IIAA Cc1occc1C(=O)N1CCC([S@](C)(=O)=NC(=O)[C@H]2CC[C@H]2c2ccc(F)cc2)CC1 2332238673 HIQGBUPOFZWYER-IHPVIADISA-N 446.544 4.150 0 50 IIAA Cc1ccc(C(C)C)c(OCc2ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3C)o2)c1 812280 FGFLPOXXMOWIEM-UHFFFAOYSA-N 442.537 4.499 0 50 IIAA O=C(NCc1cccnc1)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 848721 KEUQDHXQTLRART-UHFFFAOYSA-N 431.805 4.394 0 50 IIAA COc1ccc(OC)c(NC(=O)Cn2cnc3sc(C)c(-c4ccccc4)c3c2=O)c1 957803 LFZGVQSJJWYPGK-UHFFFAOYSA-N 435.505 4.089 0 50 IIAA O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1ccc2c(c1)OCO2 1078601 BJTXUEBCLLTEAW-UHFFFAOYSA-N 446.488 4.099 0 50 IIAA CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc(C(=O)OC)c1C 1095203 SDZXEYMTTJKUOK-UHFFFAOYSA-N 446.308 4.344 0 50 IIAA CN(c1ccc(C(=O)NCCc2ccccc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 1111071 DQLWHPMRCUOBTK-UHFFFAOYSA-N 428.941 4.138 0 50 IIAA Cc1cccc(-n2c(CCCN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)c1C 1138894 QFOHDYZKPICNKS-UHFFFAOYSA-N 437.499 4.231 0 50 IIAA O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C(=O)CN1Cc1ccc(F)cc1 2148909 VCRPYPNQPXHNLP-OZXSUGGESA-N 439.490 4.192 0 50 IIAA biogenic COc1ccccc1NC(=O)CSc1nc(N)c2c3c(sc2n1)CO[C@H](C(C)C)C3 2365282 CYKQXRNQQDEQSZ-HNNXBMFYSA-N 444.582 4.110 0 50 IIAA COc1cc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)ccc1OCc1ccccc1 9891857 APUYAGUSNZNSIP-UHFFFAOYSA-N 448.519 4.421 0 50 IIAA COc1cccc(CN2CCC[C@@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c1 11843103 VZGCQNMMVPAGLU-IBGZPJMESA-N 426.557 4.021 0 50 IIAA CN(CCc1ccccn1)C(=O)CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1 11873405 OHEQKFDSJHMHON-UHFFFAOYSA-N 426.520 4.356 0 50 IIAA CCn1c(-c2ccccc2F)nc2cc(NC(C)=O)cc(C(=O)N3CCC(OC)CC3)c21 12246361 FKZONOQYCYHRAB-UHFFFAOYSA-N 438.503 4.072 0 50 IIAA COCc1c(C(=O)NCc2ccc(F)cc2)c(=O)cc(C)n1CCc1ccccc1Cl 12333400 VTTKIVHHLMVRGK-UHFFFAOYSA-N 442.918 4.268 0 50 IIAA O=C(CCOc1ccccc1)Nc1ccnn1C1CCN(C(=O)[C@H]2CC23CCCC3)CC1 14976689 VKEINNKNEURIJC-OAQYLSRUSA-N 436.556 4.035 0 50 IIAA O=C(c1c[nH]c2ccccc12)[C@H](O)[C@H](c1cccs1)N1CCN(c2ccccc2)CC1 15017684 JYSZSQQCXBFFHG-UKILVPOCSA-N 431.561 4.337 0 50 IIAA Cc1cccc(-c2nc(C[S@@](=O)CC(=O)NCCc3ccc(Cl)cc3)c(C)o2)c1 15944470 WHOFLKXOROXVNW-LJAQVGFWSA-N 430.957 4.219 0 50 IIAA Cc1ccc(CNC(=O)c2c(NC(=O)CCCC(=O)O)sc3c2CC[C@H](C)C3)cc1 17096028 PZSZJXGDMKPIAE-HNNXBMFYSA-N 428.554 4.305 0 50 IIAA Cc1ccccc1N1CCN([C@H]2CCCN(C(=O)c3ccccc3C(F)(F)F)C2)CC1 55060756 NUSWLZOUMCSICI-IBGZPJMESA-N 431.502 4.441 0 50 IIAA C[C@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1 238881991 BRIRKFJSVSFJIQ-LNLFQRSKSA-N 449.503 4.235 0 50 IIAA biogenic CCc1c(C(=O)COc2ccc(Cl)nc2I)[nH]c(C)c1C(C)=O 328593623 PAIMUAKHNWVYIS-UHFFFAOYSA-N 446.672 4.003 0 50 IIAA CCc1nc(C(=O)N(C)[C@@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2O)nn1-c1ccccc1F 480447722 NWJQHQAIJJYCFP-PKOBYXMFSA-N 449.313 4.006 0 50 IIAA O=C([C@@H](c1ccc(F)cc1)N1CCCCC1)N1CCC(c2nnc3n2CCCCC3)CC1 826583374 UTPJRCHNULAXDU-HSZRJFAPSA-N 439.579 4.077 0 50 IIAA CC(C)(c1ccccc1)c1csc(NC(=O)Cc2csc(N3CCCNC3=O)n2)n1 2325862467 VDTGEAZTPUBWDN-UHFFFAOYSA-N 441.582 4.026 0 50 IIAA O=C(CCC(=O)NC1CCCCC1)Nc1nc(-c2cc3ccccc3oc2=O)cs1 1125183 JIGYXIROJAZNLK-UHFFFAOYSA-N 425.510 4.084 0 50 IIAA CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)Cc1ccccc1)c1ccc(Cl)cc1 1191993 OSUGFIPZPLQXLV-UHFFFAOYSA-N 442.968 4.335 0 50 IIAA CC[C@H](Sc1nnc(NC(=O)c2ccccc2Cl)s1)C(=O)Nc1nccs1 2848169 OJBYFKPCRMSSFP-NSHDSACASA-N 439.975 4.410 0 50 IIAA CCOc1ccc(-c2cc(CCCC(=O)NCCc3ccc(OC)c(OC)c3)no2)cc1 8599630 YCNJHHAEGYGIFW-UHFFFAOYSA-N 438.524 4.439 0 50 IIAA O=C(Cn1ccnc1)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 12150901 CRFLRMLFFRONNQ-UHFFFAOYSA-N 444.510 4.268 0 50 IIAA COc1ccc(CNCc2ccc(C)s2)cc1OC[C@H](O)CN(C)Cc1ccccc1 14953521 LBTANUXUORLXAG-JOCHJYFZSA-N 440.609 4.227 0 50 IIAA Cn1c(=O)c(CN2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)cc2ccc(F)cc21 14999559 GKWSQKDTSFIOPL-UHFFFAOYSA-N 434.433 4.180 0 50 IIAA Cc1ccc(C(=O)NCCc2nnc(SC[C@@H]3CCCO3)n2-c2ccccc2F)s1 15066982 VIQGJCOTSSXFGL-HNNXBMFYSA-N 446.573 4.020 0 50 IIAA CN(Cc1ccccc1)C1(CNC(=O)c2ccccc2-c2ncc[nH]2)Cc2ccccc2C1 20998289 NFISKXNRMAXVAH-UHFFFAOYSA-N 436.559 4.476 0 50 IIAA COCCn1c(C(=O)Nc2ccc(Cl)c(CN3CCOCC3)c2)cc2ccccc21 242292538 YNBVOITVFPEYSP-UHFFFAOYSA-N 427.932 4.026 0 50 IIAA CC1([C@H]2CC[C@H]3[C@H]4CC[C@H]5CC6(CC[C@]57C[C@]47C(=O)C[C@]3(C)C2)OCCO6)OCCO1 254440298 MWYMQFWKJZGZAP-RHNMBQBFSA-N 430.585 4.475 0 50 IIAA Cc1cc(NC(=O)c2nn(C)c3ccccc23)ccc1NC(=O)c1cnc(NC2CC2)s1 1875321660 QEGPFPWIQBMZRP-UHFFFAOYSA-N 446.536 4.417 0 50 IIAA CC(=O)N1C[C@@H]2CCC[C@@H](NC(=O)N[C@@H]3CCC[C@H]3c3ccc(C(F)(F)F)cc3)[C@H]2C1 1875338617 DVQNFGMZJPDUIN-OFOKGCAXSA-N 437.506 4.288 0 50 IIAA Cn1c(=O)c2c(-c3ccc(Cl)cc3)n3c(c2n(C)c1=O)[C@@H](C=Cc1ccccc1)OCC3 2049459708 GCZUVNBUYOCSSA-LJQANCHMSA-N 447.922 4.144 0 50 IIAA Cc1c(CNS(=O)(=O)Cc2ccc(Br)c(F)c2)noc1-c1ccccc1 2325819186 ZHPWDFNJYAKWLT-UHFFFAOYSA-N 439.306 4.171 0 50 IIAA CSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCC3)n1 2886297 KYSCAPZPKJZTFL-UHFFFAOYSA-N 448.957 4.177 0 50 IIAA O=C1C[C@@H](N2CCN(c3ccc(Cl)cc3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1 8855031 RBBKVGZTVNKVDT-GOSISDBHSA-N 438.742 4.101 0 50 IIAA O[C@@H](CCc1ccccc1)c1ccc2c(c1)CN(Cc1cccn1-c1ncccn1)CCO2 12281010 NCSZNABBEXCEJX-VWLOTQADSA-N 440.547 4.328 0 50 IIAA Cc1nnc(SCC(=O)N2CCC[C@H](C(=O)c3ccc(-c4ccccc4)c(F)c3)C2)o1 12459767 LKXXEKDHIXMZPW-SFHVURJKSA-N 439.512 4.398 0 50 IIAA Cc1ccccc1CN1CCC(CN(C[C@H]2CCCO2)C(=O)Cc2c(C)noc2C)CC1 15074288 BAXOBHCZGMRCHK-XMMPIXPASA-N 439.600 4.062 0 50 IIAA O=C(Nc1ccc(Br)cc1)c1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1 17988112 WCPCXJDWGDEQRA-HDICACEKSA-N 427.298 4.381 0 50 IIAA CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc3[nH]ccc3c2)[C@@H]1c1ccc2c(c1)OCO2 40288496 ZNLSSYXXRSTUGW-ZEQRLZLVSA-N 439.471 4.446 0 50 IIAA CCOC(=O)C1=C(NC(=S)NC(=O)c2ccccc2)c2ccccc2CC12CCCC2 100024513 KOKJHNLVAHSLKW-UHFFFAOYSA-N 434.561 4.382 0 50 IIAA Cc1cc(OC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cc2)ccc1Cl 239433489 XTNUHXVQLGCDKM-OVMLJTRSSA-N 433.891 4.425 0 50 IIAA Cc1ccccc1[C@@H]1CN(C(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)[C@H](C)CO1 460388144 QJRFMORHGTVMMT-KOSHJBKYSA-N 440.499 4.398 0 50 IIAA CCNS(=O)(=O)c1ccc(CNC(=O)c2ccc(Oc3cccc(Cl)c3)cc2)cc1 1465803817 YOWKFRXBWCBXKH-UHFFFAOYSA-N 444.940 4.361 0 50 IIAA Cc1cc(Cl)c(S(=O)(=O)N2CCCC[C@H]2c2cnn(C)c2)c(Br)c1 1857531115 KAKQREJMDUHDSC-HNNXBMFYSA-N 432.771 4.060 0 50 IIAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H](C)Oc1cc(Cl)ccc1Cl 681616 VIQBAFRQRGWIMA-JTQLQIEISA-N 428.268 4.203 0 50 IIAA COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2nc(-c3ccccc3)no2)cc1 1067732 UNTLCMWQYQVLSC-UHFFFAOYSA-N 435.505 4.136 0 50 IIAA CCOc1cccc(C2C(C(=O)OC)=CN(c3ccc(F)c(F)c3)C=C2C(=O)OC)c1 1140615 RPLPVMJYBDFONR-UHFFFAOYSA-N 429.419 4.081 0 50 IIAA COc1ccc(C)cc1N(CC(=O)Nc1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1 1219253 CYBPXTRKACVXHX-UHFFFAOYSA-N 438.549 4.454 0 50 IIAA CCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br 2496904 MERLIBGMSRUKSI-UHFFFAOYSA-N 427.224 4.317 0 50 IIAA Cc1ccccc1CN(CC(=O)NC1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1 2835442 BLJGOIHRQGOGBI-UHFFFAOYSA-N 434.989 4.288 0 50 IIAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3cc(C)cc(C)c3)cc2)cc1 2855079 RTOQWQRNJBLZPV-UHFFFAOYSA-N 440.521 4.130 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)NC2CC2)c2ccc(Oc3ccccc3)cc2)cc1 2876382 ONQHOCSFMCXVPE-UHFFFAOYSA-N 436.533 4.261 0 50 IIAA CCCSc1nnc2c(n1)O[C@H](c1cc(OC)c(O)c(OC)c1)Nc1ccccc1-2 2911948 PQEHNNKBQVANCE-LJQANCHMSA-N 426.498 4.267 0 50 IIAA C[C@@H]1CN(CCC(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)Cc2ccccc2O1 11880539 GGZLIRQXXJGBPR-GOSISDBHSA-N 428.960 4.383 0 50 IIAA COc1cccc(C(=O)NC[C@H]2Cc3cc(-c4ccccc4C(C)=O)ccc3O2)c1OC 11910600 ZEJHDBWNBMPWHA-LJQANCHMSA-N 431.488 4.307 0 50 IIAA CN(C(=O)c1ccco1)[C@@H](Cc1ccccc1Cl)C1CCN(Cc2cnn(C)c2)CC1 14951043 NKNHMJYUCURYDC-QFIPXVFZSA-N 440.975 4.262 0 50 IIAA CC(=O)c1ccccc1C(=O)N1CCC(n2nccc2NC(=O)Nc2cccc(F)c2)CC1 14964697 BJRHUFFMXOBFKH-UHFFFAOYSA-N 449.486 4.346 0 50 IIAA O=C([C@@H]1CCCN(c2cccc3c2C(=O)N(C2CCCCCCC2)C3=O)C1)N1CCCC1 15007941 MKDWYOCTQPFTPR-LJQANCHMSA-N 437.584 4.234 0 50 IIAA Cc1nn(C)c(C)c1NC(=O)CSc1nnc(C(c2ccccc2)c2ccccc2)n1C 16381578 DYKBKMHETOIKHF-UHFFFAOYSA-N 446.580 4.076 0 50 IIAA O=C(c1cccc(F)c1)N1CCC[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 55042549 VMUMYXWLUSORAQ-NRFANRHFSA-N 435.465 4.271 0 50 IIAA CCc1ccccc1N(CC(=O)N[C@@H]1C[C@H]2CC[C@H]1C2)S(=O)(=O)c1ccc(C)cc1 101435315 ZOSLWVJPHHPDQQ-RCZSKKKRSA-N 426.582 4.058 0 50 IIAA CCc1ccccc1N(CC(=O)N[C@H]1C[C@H]2CC[C@H]1C2)S(=O)(=O)c1ccc(C)cc1 101435318 ZOSLWVJPHHPDQQ-VCOUNFBDSA-N 426.582 4.058 0 50 IIAA Cc1ccc(S(=O)(=O)Nc2cc(O)c(Br)cc2Br)c(C)c1 225697915 KPWXUSIVLADUER-UHFFFAOYSA-N 435.137 4.335 0 50 IIAA CCN(CC(=O)N1CCC(c2nnc(S)n2C(C)C)CC1)Cc1ccccc1Cl 253404412 KOYAWUOMOXLEQF-UHFFFAOYSA-N 436.025 4.029 0 50 IIAA O=C(c1cc(-c2ccc3c(c2)CCO3)n[nH]1)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21 257198483 AGZMFWWASXUXNB-OFPDSVIMSA-N 444.579 4.047 0 50 IIAA biogenic O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1 431728382 NGBVLQSHAGZXNF-UHFFFAOYSA-N 449.404 4.373 0 50 IIAA Cc1noc(C)c1COc1ccc(Cc2nc(-c3cccc(-c4nc[nH]n4)c3)no2)cc1 1875260247 PBFBOKJLKCJKFM-UHFFFAOYSA-N 428.452 4.296 0 50 IIAA CC(=O)Nc1ccc(S[C@H](C)C(=O)N2CCN(c3cccc(OC(F)F)c3)CC2)cc1 1875262304 OAMUJWXMGXVVSJ-OAHLLOKOSA-N 449.523 4.076 0 50 IIAA CN(Cc1ccc(CN(C)[C@@H](CO)c2cccc(F)c2)cc1)[C@@H](CO)c1cccc(F)c1 2325719110 JQDPMGHNRLCLGV-UIOOFZCWSA-N 440.534 4.296 0 50 IIAA O=C1C[C@@H](Cc2ccc(Cl)cc2)C(=O)N1c1ccc(I)cc1 985983 IWCPJIDNCLHNFS-GFCCVEGCSA-N 425.653 4.067 0 50 IIAA Cc1cc(Br)ccc1NC(=O)CSc1nnc(Cc2ccccc2)n1C 1142986 DHNAGALUJSHKRC-UHFFFAOYSA-N 431.359 4.208 0 50 IIAA COc1ccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1 1204367 HSBQQCGZIZHAEY-UHFFFAOYSA-N 430.913 4.183 0 50 IIAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(C(C)=O)cc3)cc2)cc1 2858524 WJZJARPZYXBJTD-UHFFFAOYSA-N 439.493 4.343 0 50 IIAA CCCCc1nc(CN2CCC[C@H](CNC(=O)C3(c4ccc(Cl)cc4)CC3)C2)c[nH]1 11664844 WLORZLFPILEHQQ-GOSISDBHSA-N 429.008 4.466 0 50 IIAA O=C1CC[C@@](CCC(=O)N2CCC[C@@H](COc3ccccc3F)C2)(Cc2ccsc2)N1 11782703 HBXZGJZVRBYFIN-NTKDMRAZSA-N 444.572 4.176 0 50 IIAA COc1cc2c(cc1CN1CCC(C(=O)Nc3cccc(-c4ccn[nH]4)c3)CC1)CCC2 11819568 XWNUMAAKZAFLTM-UHFFFAOYSA-N 430.552 4.425 0 50 IIAA CSc1ncc(CN(CC2CCN(Cc3ccccc3F)CC2)C[C@H]2CCCO2)cn1 11843806 BFVIPVINNKFXSH-JOCHJYFZSA-N 444.620 4.231 0 50 IIAA Cc1nc(C(=O)N2CCC(n3nccc3NC(=O)Nc3ccccc3Cl)CC2)cs1 12004138 DUOFTNVGYMAOOY-UHFFFAOYSA-N 444.948 4.423 0 50 IIAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)[C@H]1CCCN(C(=O)C2CCOCC2)C1 12111957 UKTVAKVUECMADB-NRFANRHFSA-N 431.536 4.439 0 50 IIAA O=C(c1cc(COc2ccc(-n3cncn3)cc2)on1)N1CCCC[C@@H]1c1cccc(F)c1 12479684 YRKQIBSBODLMSM-HSZRJFAPSA-N 447.470 4.341 0 50 IIAA COCCNC(=O)c1ccc(OC2CCN(Cc3cc(C)ccc3C)CC2)c(Cl)c1 12714350 DJQCVWNPEFABJM-UHFFFAOYSA-N 430.976 4.376 0 50 IIAA O=C(CCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1)NCc1ccc2c(c1)OCO2 14983554 QWNYPBWALUMYMN-RUZDIDTESA-N 448.494 4.197 0 50 IIAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(C(=O)CSc2ccccn2)C1 15068348 UQUKOQVQXRFSIH-INIZCTEOSA-N 447.988 4.493 0 50 IIAA CNC(=O)[C@@H]1C[C@H](NCc2cccc(C)c2)CN1CC(c1ccccc1)c1ccccc1 19866674 MFPMIIUMQFCELB-BDYUSTAISA-N 427.592 4.106 0 50 IIAA OCC[C@@H]1CN(Cc2cnc(-c3cccc4ccccc34)nc2)CCN1Cc1ccccc1 23358709 IBAIJXUUIMOQMS-RUZDIDTESA-N 438.575 4.366 0 50 IIAA O=C1CCN(Cc2ccc(C(F)(F)F)cc2)CCN1Cc1cc2c(cc1Cl)OCO2 64044336 OYDFZSQWWLQPAI-UHFFFAOYSA-N 440.849 4.322 0 50 IIAA COC(=O)c1nc(NC(=O)c2cc(-c3cccs3)nn2C)sc1-c1ccc(F)cc1 170622087 KUVLZUUGRMADQV-UHFFFAOYSA-N 442.497 4.450 0 50 IIAA CC(C)CN1CC[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H](CCC(=O)O)C1 299760592 VEUOUPAFZUZULL-GHTZIAJQSA-N 441.538 4.039 0 50 IIAA COC[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2cccn2-c2ccccn2)CCO3)C1 299793431 JHCIKJSAYLWIQI-QHCPKHFHSA-N 446.595 4.125 0 50 IIAA Cc1nc2cc(C(=O)NCc3ccc(NC(=O)CN4CCc5ccccc54)cc3)ccc2o1 2325739301 URGUDKRHSZBCSE-UHFFFAOYSA-N 440.503 4.067 0 50 IIAA Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2C)c(Br)c1 976224 MHMBYEPWGYLVPR-UHFFFAOYSA-N 431.359 4.208 0 50 IIAA CC(C)Oc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1C)CCCC3 1060005 ILBVXCBDDDUJPO-UHFFFAOYSA-N 443.594 4.392 0 50 IIAA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4F)cc3n2)cc1 1169770 KBZNPTANRQZUAG-UHFFFAOYSA-N 435.484 4.003 0 50 IIAA Cc1nn(Cc2ccc(C(=O)Nc3ccn(Cc4ccccc4F)n3)o2)c(C)c1Cl 2749534 CISVHJQXYOENPK-UHFFFAOYSA-N 427.867 4.431 0 50 IIAA C[C@@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3 8809435 BHENUBXDCHQART-ZDUSSCGKSA-N 447.874 4.002 0 50 IIAA COc1ccc(C(=O)N2CCC[C@@H](c3ncncc3-c3ccccc3Cl)C2)c(OC)n1 12129539 OLCJWPHZLMAYCF-OAHLLOKOSA-N 438.915 4.229 0 50 IIAA CSc1nnc2c(n1)O[C@@H](c1ccccc1Br)N(C(C)=O)c1ccccc1-2 12379462 LXKJDUTTZGRDJO-SFHVURJKSA-N 443.326 4.467 0 50 IIAA COc1cccc(CNC(=O)CC[C@H]2CCCN(C(=O)c3csc(C(C)C)n3)C2)c1 13593700 MFBQRMDAODKONI-QGZVFWFLSA-N 429.586 4.224 0 50 IIAA Cc1nc(N2CCC[C@@H]2C(=O)NCc2ccccc2OC(F)(F)F)nc2ccccc12 14882154 DXYALUCKKOTSFW-GOSISDBHSA-N 430.430 4.122 0 50 IIAA COc1ccccc1-c1noc(C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)n1 16475579 RBDRGPAJTHOTTF-UHFFFAOYSA-N 441.553 4.239 0 50 IIAA COc1cc(CN2CCC(Cc3ccccc3)CC2)cc(I)c1O 16663055 HZORGDMZKWVWFC-UHFFFAOYSA-N 437.321 4.460 0 50 IIAA CCOC(=O)c1c(NC(=S)N2CCN(c3ccc(O)cc3)CC2)sc(C)c1CC 17098608 PVIDSNPYGQADRQ-UHFFFAOYSA-N 433.599 4.020 0 50 IIAA O=C1c2cccc(N3CCN(Cc4ccccc4)CC3)c2C(=O)N1Cc1ccccc1Cl 55343344 ZVFZCLQAGROYNB-UHFFFAOYSA-N 445.950 4.458 0 50 IIAA O=C1Nc2ccc(Br)cc2[C@H]1Cc1nc2ccccc2c(=O)n1-c1ccccc1 100543012 DHTZFHXHQSBJBT-GOSISDBHSA-N 446.304 4.427 0 50 IIAA C[C@H](Oc1ccc(Br)cc1)C(=O)N1CCC(Oc2ccc(Cl)nc2)CC1 170606209 ZFWINLKSVDUQJC-ZDUSSCGKSA-N 439.737 4.335 0 50 IIAA CCc1[nH]c(C(=O)N2CCO[C@@H](c3cc(F)c(Cl)cc3Cl)C2)c(C)c1C(=O)OC 170622650 HVPPCIHCZGCJOG-MRXNPFEDSA-N 443.302 4.332 0 50 IIAA O=S(=O)(NC[C@@H](O)c1cccc2ccccc12)c1ccc(Br)cc1Cl 1309669884 BBHPHEJMVNRUNU-QGZVFWFLSA-N 440.746 4.268 0 50 IIAA CCn1c(-c2ccc(Cl)cc2Cl)cs/c1=N\c1ccc(S(N)(=O)=O)cc1 1857775658 OEGLVUQKHJHUEU-FXBPSFAMSA-N 428.366 4.423 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccccc2C)cc1 889681 LKYVGZNVSNPMIZ-UHFFFAOYSA-N 434.561 4.084 0 50 IIAA CCOc1cc(C(=O)NC(=S)Nc2ccc(C(C)=O)cc2)cc(OCC)c1OCC 1173452 MIXDLUSNSKWFLW-UHFFFAOYSA-N 430.526 4.212 0 50 IIAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCc4ccccc4OC)c3n2)cc1 2230441 OWRRKUVQYMKIHM-UHFFFAOYSA-N 438.434 4.281 0 50 IIAA Cc1cccc(NC(=O)c2cc(NC(=O)Cc3ccccc3)ccc2N2CCOCC2)c1 2861960 TWSNYKCGEYNESU-UHFFFAOYSA-N 429.520 4.265 0 50 IIAA COc1ccc(C[C@@]2(CCC(=O)N3CCC4(C=Cc5ccccc54)CC3)CCC(=O)N2)cc1 14988036 MPQZKQRLXDNYHV-NDEPHWFRSA-N 444.575 4.254 0 50 IIAA O=C(NC1CCCCC1)c1c(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)sc2c1CCCC2 17097107 IALBRZJPQVODKF-HOTGVXAUSA-N 430.570 4.295 0 50 IIAA O=C(NC1CCCCC1)c1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)sc2c1CCCC2 17097109 IALBRZJPQVODKF-CVEARBPZSA-N 430.570 4.295 0 50 IIAA 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 70454883 KYELXPJVGNZIGC-GKFGJCLESA-N 427.629 4.261 0 50 IIAA biogenic,in-vitro Cn1ccnc1[C@H]1CCCCN1C(=O)CCN1Cc2ccccc2O[C@@H](c2ccccc2)C1 104432675 YODDBIWSIATSSP-ILBGXUMGSA-N 444.579 4.500 0 50 IIAA Fc1ccc(CN2CCCC[C@H]2c2nc(-c3cccc(CN4CCOCC4)c3)no2)cc1 170606758 LQOJOANRKZWOTH-QHCPKHFHSA-N 436.531 4.435 0 50 IIAA Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cc2)cc1Cl 239235356 VVIVOIAXYNYCOM-UALGEBADSA-N 432.907 4.458 0 50 IIAA CN(Cc1ccc2c(c1)CN(C(=O)[C@H]1CC13CCCC3)CCO2)Cc1cc(C2CC2)[nH]n1 299779983 LQCHAJRJNHLCBE-JOCHJYFZSA-N 434.584 4.220 0 50 IIAA CC(=O)N1c2ccc(S(=O)(=O)Nc3ccc(C)c(-c4nc(C)co4)c3)cc2C[C@@H]1C 477440677 TVAGEPUMUUAHTJ-HNNXBMFYSA-N 425.510 4.057 0 50 IIAA COc1ccc(C(=O)NC[C@@H]2COc3ccccc3C2)cc1Oc1ccc(CN)cc1F 1857687687 ZYHOWSQNJLWXJA-QGZVFWFLSA-N 436.483 4.066 0 50 IIAA COC(=O)c1c(NC(=O)C(O)(c2ccccc2)c2ccccc2)c2cc(C)ccc2n1C 1875321127 VQIIECYDMSXWBP-UHFFFAOYSA-N 428.488 4.148 0 50 IIAA O=C([C@@H](Sc1cc(Cl)ccc1Cl)c1ccccc1)N1CC[C@H](Cc2nn[nH]n2)C1 1875350043 YOGMIJKEXQGUPT-YJYMSZOUSA-N 448.379 4.431 0 50 IIAA C[C@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)Nc1cccc(C(=O)NCc2cccs2)c1 2325737128 DTZCSOGMNDERTB-FDDCHVKYSA-N 448.592 4.320 0 50 IIAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(F)cc1)CCCC3)N1CCCC1 686586 JVKJRQYUWDHDJN-UHFFFAOYSA-N 443.569 4.180 0 50 IIAA COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](C(=O)Nc2ccccc2)C(C)C)cc1 970833 XVIULLVMDNLWKM-QHCPKHFHSA-N 445.519 4.341 0 50 IIAA CC(=O)N1CCN(c2nc(-c3ccccc3Cl)c3cc(Br)ccc3n2)CC1 1133196 VOUBATPUPJPLHW-UHFFFAOYSA-N 445.748 4.381 0 50 IIAA CCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccccc4C)cc3n2)cc1 1169255 OWXRECJVDCCAPO-UHFFFAOYSA-N 431.521 4.254 0 50 IIAA CN1CCC(N(C)C(=O)CC[C@H]2CCCN(Cc3ccccc3C(F)(F)F)C2)CC1 11933934 HMMVJUZENFRKSJ-GOSISDBHSA-N 425.539 4.250 0 50 IIAA C=CCN1C(=O)C[C@H](C(=O)OC)C12CCN(Cc1ccc(-c3ccccc3Cl)o1)CC2 11967491 WBCUDZBAHZXPLK-LJQANCHMSA-N 442.943 4.142 0 50 IIAA O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@H](NCCc1cccnc1)CC3 11982801 IAONSIPEVMALID-OAQYLSRUSA-N 444.604 4.175 0 50 IIAA CN1CCC[C@@H](CN(C)C(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)C1 12594669 YOVWNJUSEWGOPL-XMMPIXPASA-N 449.639 4.186 0 50 IIAA COc1ccc(CN2CCC[C@@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c(F)c1 12705196 URAFGUMTUXLYAU-SFHVURJKSA-N 444.547 4.160 0 50 IIAA COc1ccccc1CN1CCC(CN(Cc2cccc(OCCO)c2)CC(C)C)CC1 12706582 HIZKTBGLPMZFDH-UHFFFAOYSA-N 440.628 4.437 0 50 IIAA Cc1nonc1[C@@H]1CCCN1Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2 15064201 UEYAXQUWTJFIRA-FQEVSTJZSA-N 429.480 4.297 0 50 IIAA O=C(OCC1c2ccccc2-c2ccccc21)N1CCC[C@H]1C(=O)n1nnc2ccccc21 15785539 ZTDUGEKWIJHWKX-DEOSSOPVSA-N 438.487 4.485 0 50 IIAA O=C(Cc1c[nH]c2ccccc12)NCCN1Cc2ccccc2O[C@@H](c2ccccc2)C1 19741850 YJJOETZGLYCTPC-AREMUKBSSA-N 425.532 4.463 0 50 IIAA CC(C)OC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)sc2c1CCC2 20607492 ACIFDXHXUCJLCE-UHFFFAOYSA-N 441.475 4.145 0 50 IIAA Cc1cc(C(=O)Nc2cccc(N3C(=O)NC(C)(C)C3=O)c2)c(C)n1Cc1cccs1 225729506 NXQCQTPXOYREGF-UHFFFAOYSA-N 436.537 4.302 0 50 IIAA CN(C(=O)c1ccc(CNC(=O)c2cccs2)cc1)[C@H]1CCCN(Cc2ccccc2)C1 470663787 ZHIQEDCUUVXFIC-QHCPKHFHSA-N 447.604 4.415 0 50 IIAA Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2c(C)c(C(=O)OCC(C)C)sc2n1 1775965312 ZVIXKXAOENOZFQ-UHFFFAOYSA-N 448.589 4.178 0 50 IIAA O=c1ccc2cc(S(=O)(=O)NCCCn3c4ccccc4c4ccccc43)ccc2[nH]1 1875261349 RTHXTCCZYFIJLB-UHFFFAOYSA-N 431.517 4.005 0 50 IIAA C[C@H](NC(=O)CCCCc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(-n2cncn2)cc1 2325704949 DJMUXQWOBMZDHU-IBGZPJMESA-N 447.583 4.421 0 50 IIAA Cc1nn(-c2ccc(F)cc2)c(C)c1[C@@H](NC(=O)C[C@@H](C)c1ccc(F)cc1F)C(=O)O 2325877162 KZWGIICYXXOTEI-VERVWZFWSA-N 445.441 4.342 0 50 IIAA Cc1occ(C(F)(F)F)c1C(=O)N=[S@@]1(=O)CCCN(c2nc3ccccc3o2)CC1 2332238439 WEVPVUXIBXFVQL-SSEXGKCCSA-N 441.431 4.267 0 50 IIAA COc1cccc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2)c1 1060228 XHDWQPCVGPFCOU-UHFFFAOYSA-N 432.505 4.379 0 50 IIAA O=C(COc1ccc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1Cl)Nc1ccccc1 8452710 GYQWMSUAURVUMB-XSFVSMFZSA-N 447.878 4.455 0 50 IIAA O=C(NC[C@@H]1CCCO1)/C(=C/c1ccc(-c2ccc(F)cc2)o1)NC(=O)c1ccccc1 9031490 ZKSDBSVYZDIGCS-FLVGQNKLSA-N 434.467 4.152 0 50 IIAA CSc1nnc(CNC(=O)Cc2csc(-c3ccccc3)n2)n1-c1ccccc1C 11981561 DGPJARUPDOOFKF-UHFFFAOYSA-N 435.578 4.280 0 50 IIAA CO[C@@H](C(=O)N1CCC(CCC(=O)NCc2cccc(Cl)c2)CC1)c1ccccc1 12193459 HMHKPOBPYXCLKH-HSZRJFAPSA-N 428.960 4.363 0 50 IIAA CCn1c(C(=O)OC)c(NC(C)=O)c2cc(N[C@@H](C)CCc3ccc(OC)cc3)cnc21 14537158 IRQDWTUIPQHOLX-HNNXBMFYSA-N 438.528 4.243 0 50 IIAA CCOC(=O)c1nn(Cc2ccccn2)c2c1CN(Cc1ccccc1-c1ccco1)CC2 14733139 CMAGMMFHGNKLOX-UHFFFAOYSA-N 442.519 4.321 0 50 IIAA Cc1onc(-c2ccccc2)c1C(=O)N1CCC2(CC1)C[C@@H]2C(=O)NCc1cccs1 14993032 XGFBUEBNRKOMAT-LJQANCHMSA-N 435.549 4.270 0 50 IIAA Cc1nc(C)c(C(=O)N(CC2CCN(Cc3ccccc3F)CC2)C[C@H]2CCCO2)s1 15064225 CBYWLYWGCVRDEM-OAQYLSRUSA-N 445.604 4.432 0 50 IIAA COc1ccc(CC(=O)N2CC[C@H]3[C@H](CCCN3C(=O)CCc3ccc(C)cc3)C2)cc1 15072366 IWGMACWZGWDHRZ-NOZRDPDXSA-N 434.580 4.018 0 50 IIAA CCCN(Cc1ccc(OC)c(OC[C@@H](O)CN(C)Cc2ccccc2)c1)CC1CC1 15079981 WSJLLVCISRWGKI-DEOSSOPVSA-N 426.601 4.189 0 50 IIAA C[C@H](Sc1nnc(COc2ccc(Br)cc2)n1Cc1ccccc1)C(=O)O 16474667 SYGLADDXQDSLIL-ZDUSSCGKSA-N 448.342 4.233 0 50 IIAA Cc1cc(-c2ccnc(-n3ncc(C(=O)N[C@H]4CCOC(C)(C)C4)c3C)n2)c(C)s1 20271009 HGNJRPORDUWMPT-INIZCTEOSA-N 425.558 4.003 0 50 IIAA COCCCCN(c1ccc(Br)cn1)S(=O)(=O)c1cc(C)sc1C 241587951 OYJPADOTWARQMJ-UHFFFAOYSA-N 433.393 4.144 0 50 IIAA O=C(CCn1cnc2ccccc21)NC1(c2cccc(OC(F)(F)F)c2)CCOCC1 446494129 JVKIFIDIBJAFEY-UHFFFAOYSA-N 433.430 4.147 0 50 IIAA CCCC(=O)Nc1nc2ccc(NC(=O)c3ccc4c(c3)NC(=O)CCN4C)cc2s1 467981981 ULVRMSNATJFVRE-UHFFFAOYSA-N 437.525 4.066 0 50 IIAA Cc1nnnn1-c1ccc(F)c(NC(=O)CN2CCC(c3cccc4ccccc34)CC2)c1 472769723 ORDOXUOZPPLRTO-UHFFFAOYSA-N 444.514 4.081 0 50 IIAA CN(Cc1ccc(NC(=O)NC[C@@](C)(O)c2ccc(F)cc2F)cc1)C(=O)OC(C)(C)C 1476621957 NYSZZFUXEYABLB-HSZRJFAPSA-N 449.498 4.361 0 50 IIAA CCOC(=O)N1CCC(C(=O)OCc2coc(-c3cccc(C(F)(F)F)c3)n2)CC1 1875256329 SZIXOCRMTLNGRI-UHFFFAOYSA-N 426.391 4.272 0 50 IIAA O=C(Nc1cccc(COCC(F)(F)F)c1)N[C@@H]1CC(=O)N([C@H]2C[C@@H]2c2ccccc2)C1 1875264553 RWYXWEOAZWVIIA-AQNXPRMDSA-N 447.457 4.044 0 50 IIAA CCOc1ccccc1NC(=O)c1c(C(=O)OC)c(C(=O)OC)c2c3ccccc3ccn12 633227 ABEKSUVLVAGVJI-UHFFFAOYSA-N 446.459 4.317 0 50 IIAA O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccccc2Cl)oc1N1CCOCC1 635360 VHMXEHYOUCTCIL-UHFFFAOYSA-N 439.320 4.318 0 50 IIAA COc1c(C)cc(S(=O)(=O)Nc2ccc(I)cc2)c(C)c1C 1070738 UNLZVLXULNGNRT-UHFFFAOYSA-N 431.295 4.026 0 50 IIAA CCOc1ccc(S(=O)(=O)N2CCS[C@H]2c2ccc(Br)cc2)cc1 1194638 JYAQKFJXIOSXGC-KRWDZBQOSA-N 428.373 4.284 0 50 IIAA COc1cc([C@@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C3=C2C(=O)OC3)cc(OC)c1OC 1427652 KKVUUXWAJAMVNV-HNNXBMFYSA-N 443.883 4.006 0 50 IIAA CS(=O)(=O)Oc1ccc2ccccc2c1-c1c(OS(C)(=O)=O)ccc2ccccc12 2563920 JQEOOLQENOFUCF-UHFFFAOYSA-N 442.514 4.337 0 50 IIAA Cn1c(CSCc2ccccc2Cl)nnc1SCC(=O)Nc1nccs1 2884483 RFFNHYPTXHTTLV-UHFFFAOYSA-N 425.992 4.089 0 50 IIAA COc1ccccc1N1CCN(C2CCN(Cc3cccc(Br)c3)CC2)CC1 9933414 LXBWZMZKODZREL-UHFFFAOYSA-N 444.417 4.244 0 50 IIAA CCn1c(-c2cccc(OC)c2)nc2cc(NC(C)=O)cc(C(=O)NCCCSC)c21 11842058 ODNDOZZBDLNBPY-UHFFFAOYSA-N 440.569 4.173 0 50 IIAA COc1ccc(OC)c(NC(=O)C2CCC(C(=O)Nc3cc(OC)ccc3OC)CC2)c1 12292533 KHUFXYIXQHFRJW-UHFFFAOYSA-N 442.512 4.105 0 50 IIAA COc1ccc(C(=O)N[C@@H](C)c2ccc(Cl)cc2)cc1OC1CCN(C(C)=O)CC1 12302637 NRHTVZJDVNIDAT-HNNXBMFYSA-N 430.932 4.229 0 50 IIAA COC(=O)c1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2cccs2)N2NC=NC2=N3)cc1 25783939 KKZSZBBAUXEDID-FCHUYYIVSA-N 442.500 4.339 0 50 IIAA O[C@@H]1CCCN(CCCNCc2cn(-c3ccc(F)cc3)nc2-c2ccccc2Cl)C1 55089283 TYRZQXBRUCMRDZ-OAQYLSRUSA-N 442.966 4.268 0 50 IIAA COc1ccc(N2O[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@H]2c2ccccc2)cc1 239275138 BFWHVTSVWUKBED-VSKRKVRLSA-N 434.879 4.400 0 50 IIAA C[C@H](c1nc2ccccc2s1)N(C)CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 248006203 ONHKFYKOVFBFCW-APWZRJJASA-N 437.565 4.424 0 50 IIAA Cc1nn(C)c(C)c1-c1cc(C(=O)N[C@H]2C[C@H](c3ccc(F)c(Br)c3)C2)n[nH]1 435998035 VELGTTAYUYLCON-HDJSIYSDSA-N 446.324 4.005 0 50 IIAA CC[C@H]1Oc2cc([C@H](C)NC(=O)CCc3ncc(-c4ccccc4F)o3)ccc2NC1=O 465363976 IQCQPOWPGIKDJP-IFXJQAMLSA-N 437.471 4.400 0 50 IIAA O=C(c1cc2ccc(OC(F)(F)F)cc2[nH]1)N1CCc2c(cnn2-c2ccccc2)C1 479220497 RHIRVCVHUWIUBO-UHFFFAOYSA-N 426.398 4.451 0 50 IIAA C[C@@H]1CN(c2ccc(CNC(=O)N[C@@H]3CCc4ccc(-c5ccccc5)cc43)cn2)CCO1 487899998 UNTFXXBVYVJGJU-KBMIEXCESA-N 442.563 4.460 0 50 IIAA O=C(Nc1nnc(SCc2cccs2)s1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 730278394 BDOGTQDSOXVGGC-NSHDSACASA-N 434.543 4.023 0 50 IIAA O=C(c1nc(-c2cccs2)n(-c2cccc(C(F)(F)F)c2)n1)N1[C@H]2CCC[C@H]1COC2 1875255717 MRZSSZLCONPPMS-HOTGVXAUSA-N 448.470 4.408 0 50 IIAA C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NC(=O)c1ccc2c(c1)ncn2Cc1ccccc1 2325746646 DZLWUBCVTPTXLX-WIYYLYMNSA-N 448.567 4.460 0 50 IIAA Cc1nc(C(C)C)oc1C(=O)N=[S@]1(=O)CCCN(C(=O)C2CCC(C3CC3)CC2)CC1 2332238452 ZJCLCZAAABALRD-HWWFWOIRSA-N 449.617 4.163 0 50 IIAA Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 792746 YIGYQIYMPIWUHG-UHFFFAOYSA-N 439.537 4.323 0 50 IIAA CCOC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OCC)C1c1cccc(OC)c1 1170446 ISJBOSVPDMFUMM-UHFFFAOYSA-N 425.456 4.332 0 50 IIAA CCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br 2473779 ZSYGEQUMSXUJBQ-UHFFFAOYSA-N 433.253 4.379 0 50 IIAA COc1cccc(OCc2cc(C(=O)N(C)Cc3nc4cc(Cl)ccc4[nH]3)no2)c1 11818994 VAUMHTPATODDGA-UHFFFAOYSA-N 426.860 4.064 0 50 IIAA COCCNC(=O)c1ccc(OC2CCN([C@H](C)Cc3ccc(F)cc3)CC2)c(Cl)c1 11842669 MIHJOOUUPZGPRN-QGZVFWFLSA-N 448.966 4.330 0 50 IIAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)CCc2c(C)n[nH]c2C)C3)s1 11978879 DVISZDQDQSOBOU-KRWDZBQOSA-N 441.528 4.149 0 50 IIAA Cc1ccccc1[C@@]1(CC(=O)N2CCCCCCC2)CC(=O)N(Cc2ccccc2)C1=O 12041983 KXJXTERVMZUIQQ-HHHXNRCGSA-N 432.564 4.375 0 50 IIAA Cc1ccsc1C(=O)N(CCN(C)C)Cc1cc2cc3c(cc2nc1N(C)C)CCC3 12122982 HTDCCNWYEAOXDH-UHFFFAOYSA-N 436.625 4.363 0 50 IIAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)[C@@H](C)n2nc(C)cc2C)CC1 12703942 LZRGDWZTWCSNRU-JOCHJYFZSA-N 440.632 4.466 0 50 IIAA CN(C)CCN(C[C@@H]1CCCN(Cc2ccccc2F)C1)C(=O)C1(c2ccccc2)CC1 14953990 PVBPPVHTGZJKDQ-JOCHJYFZSA-N 437.603 4.160 0 50 IIAA CN(C(=O)c1ccccn1)[C@@H](Cc1ccccc1)C1CCN(C(=O)Cc2ccsc2)CC1 15068095 BFZLMEFBQNCENH-DEOSSOPVSA-N 447.604 4.308 0 50 IIAA CC(C)(C)OC(=O)N1CC[C@@H](CN2CCO[C@H](c3cccc(Br)c3)C2)C1 170637849 ARGICGFFXFBWSL-YJBOKZPZSA-N 425.367 4.079 0 50 IIAA Cc1ccc(N2C(=O)[C@@H]3[C@H](/C=C/c4ccccc4)c4sc(=O)[nH]c4S[C@H]3C2=O)cc1 245238323 KIJOSTTWYVGZCQ-XWSAVZJRSA-N 434.542 4.206 0 50 IIAA CN1C[C@H](c2ccccc2Cl)[C@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12 248080316 OXKPSTZIEWTELD-JSRBVGTNSA-N 444.918 4.478 0 50 IIAA Cc1cc(C)n(C[C@H]2CN(Cc3c(-c4ccc(Cl)cc4)nc4sccn34)CCO2)n1 303322745 MIUMUWMHEKALQO-LJQANCHMSA-N 441.988 4.431 0 50 IIAA C[C@H](NC(=O)/C=C/c1ccc(-c2ccccc2)s1)C(=O)Nc1ccc(-n2cncn2)cc1 1875252299 BXQOQIGCNMJKTO-VSOYFRJCSA-N 443.532 4.152 0 50 IIAA Cc1c(S(=O)(=O)Nc2cc(OC(C)C)cc(C(F)(F)F)c2)cnn1-c1ccccn1 1875335703 CYZDVBBAOFXYIN-UHFFFAOYSA-N 440.447 4.183 0 50 IIAA O=C(N[C@@H]1CCc2c(Br)cccc21)C(=O)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 2325723903 WZXIPYGTENBZFM-ZXYWRSMDSA-N 447.760 4.268 0 50 IIAA O=C(Nc1nc2ccccc2n1C1CC1)[C@H]1CN(Cc2ccccc2)C[C@@]12CCCOC2 2325828458 HWSXSTQIGMPSLN-QFQXNSOFSA-N 430.552 4.239 0 50 IIAA CN(Cc1cc(Br)ccc1Cl)C(=O)[C@H]1NCCc2c1ccc(F)c2F 2325840570 GPQUXEKUCRCZKM-KRWDZBQOSA-N 429.692 4.226 0 50 IIAA O=C(CSc1nnnn1-c1ccccc1Cl)Nc1ccc(OC(F)(F)Cl)cc1 720784 BXPXERGHEUJJKD-UHFFFAOYSA-N 446.266 4.214 0 50 IIAA CC[C@@H](C)[C@@H](NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)NC1CCCCC1 784742 PWZIXUNKILABAG-IIBYNOLFSA-N 425.529 4.125 0 50 IIAA COc1ccccc1NC(=S)N[C@H](NC(=O)c1cccc(C)c1)C(Cl)(Cl)Cl 836700 VALTZKDDWDMKEH-INIZCTEOSA-N 446.787 4.416 0 50 IIAA CCOc1cc(C=O)cc(I)c1OC(=O)c1ccc(Cl)cc1 1167009 OWJFJJAXSQHOCF-UHFFFAOYSA-N 430.625 4.375 0 50 IIAA Cc1nc(SCCC(=O)NCc2ccc3c(c2)OCO3)c2c3c(sc2n1)CCC3 2889386 QUAOWEOQGOAXNW-UHFFFAOYSA-N 427.551 4.016 0 50 IIAA COc1ccc(NC(=S)N[C@H](NC(=O)c2ccc(C)cc2)C(Cl)(Cl)Cl)cc1 3136414 ZOKZOQUUBZQUKX-INIZCTEOSA-N 446.787 4.416 0 50 IIAA CCCCN(CC)C(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c1c1ccccc1n2C 8595517 WTBARZPUKQKEKQ-UHFFFAOYSA-N 432.524 4.148 0 50 IIAA CCCCOC[C@@H]1C[C@]2(C[C@](C)(c3csc(Nc4ccccc4)n3)OC2=O)C(=O)O1 8740414 LKTAAXAVMICVEO-USCONSEESA-N 430.526 4.167 0 50 IIAA biogenic Cc1ccc2[nH]c([C@@H](C)NC(=O)c3ccc(OC4CCN(C(=O)C5CC5)CC4)cc3)nc2c1 11663430 YQPKOAUMWJATPE-QGZVFWFLSA-N 446.551 4.142 0 50 IIAA COc1cc(CN2CCOc3ccc([C@@H](O)Cc4ccccc4)cc3C2)cc2c1OCO2 11881549 VWJXJADSMVBJGB-QFIPXVFZSA-N 433.504 4.095 0 50 IIAA COc1ccc(-n2cc(CNCCCN3CCCC3=O)c(-c3ccccc3Cl)n2)cc1 12481670 RYEXNRLCCQXQRN-UHFFFAOYSA-N 438.959 4.303 0 50 IIAA CN1CCC(N(C)Cc2cccc(OC[C@@H]3CCCN(C(=O)CC4CCCC4)C3)c2)CC1 14886830 ISFWLPYWRQAFPE-XMMPIXPASA-N 441.660 4.410 0 50 IIAA O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1cccc2c(Cl)cccc12 16431569 LMALOCGERPATBM-UHFFFAOYSA-N 425.941 4.457 0 50 IIAA COc1ccc(C(O)(C(=O)NCCCCOc2ccc(C)cc2)c2ccc(OC)cc2)cc1 22033632 YHGDGGLXHCUUMS-UHFFFAOYSA-N 449.547 4.224 0 50 IIAA COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCCCc2ccccc2)cn1 35287458 IKTTUAJELQKCBF-NKFKGCMQSA-N 429.520 4.000 0 50 IIAA CCOc1cccc(N2C(=O)C[C@H](SCC(=O)Nc3ccc4ccccc4c3)C2=O)c1 100560642 HLYZQZTVICQJTN-NRFANRHFSA-N 434.517 4.242 0 50 IIAA Cn1ccnc1COc1ccc(NS(=O)(=O)Cc2c(Cl)cccc2Cl)cc1 170609251 PQBXKFTXLZZOQT-UHFFFAOYSA-N 426.325 4.248 0 50 IIAA Cc1noc(C)c1[C@H](C)NC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 170626609 WOZKUTOCICKPIO-JTQLQIEISA-N 430.858 4.452 0 50 IIAA Cc1c(C(=O)N[C@H](c2ccc(Br)cc2)[C@H](C)CO)cnn1-c1ccccc1 253433227 UGZILRZQMSHNLC-VLIAUNLRSA-N 428.330 4.043 0 50 IIAA COc1ccc([C@@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C(C)C)c(OC)c1 263585722 LPGFKQBSQDKVBN-QHCPKHFHSA-N 445.519 4.440 0 50 IIAA biogenic CC(=O)N1CC2=Nc3cccc4c3c(cn4C)[C@H](c3coc4ccccc4c3=O)C2=C1O 888089684 WSJGXSGYROVBJJ-OAQYLSRUSA-N 425.444 4.134 0 50 IIAA Cc1cc(=O)c(O)c(-c2[nH]c(-c3cc4cccc5c4n(c3=O)CC5)nc2-c2ccccc2)o1 1848443076 UPCGQKXEBXPUKP-UHFFFAOYSA-N 437.455 4.249 0 50 IIAA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1F)c1ccc(Cl)cc1 864356 HVCIWYMUPLHVAR-HXUWFJFHSA-N 439.874 4.344 0 50 IIAA COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](C(=O)Nc2ccccc2)C(C)C)cc1 970834 XVIULLVMDNLWKM-HSZRJFAPSA-N 445.519 4.341 0 50 IIAA CCc1ccccc1N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 1172276 PDAINIAESLDOSV-UHFFFAOYSA-N 434.867 4.326 0 50 IIAA CCCn1ncc(CN2CCC(n3nccc3NC(=O)CCc3ccccc3)CC2)c1C 11765295 DREDZETVZGEPLX-UHFFFAOYSA-N 434.588 4.206 0 50 IIAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(C(=O)CCC2(C)CC2)CC1 11874167 PZFGIRUUPODXBC-UHFFFAOYSA-N 425.533 4.280 0 50 IIAA Cc1ccccc1CSc1nnc([C@H](C)NC(=O)c2ccc(N3CCCC3=O)cc2)n1C 12191694 MYVDVQYVIUOCKW-KRWDZBQOSA-N 449.580 4.034 0 50 IIAA Cc1ccc([C@@H](C)CCN2CCC3(CC2)C[C@@H]3C(=O)NCCc2nc3ccccc3n2C)o1 12246573 MYXITMYGPWTPBJ-PZJWPPBQSA-N 448.611 4.429 0 50 IIAA CC(C)(C)CN1CCC(Oc2ccc(C(=O)NCCCn3ccnc3)cc2Cl)CC1 12299197 MMWFHMASBZKGJK-UHFFFAOYSA-N 432.996 4.246 0 50 IIAA CCOC(=O)C1(C[C@H]2CCCCO2)CCN(C(=O)Nc2cc(Cl)ccc2OC)CC1 12455080 GNNREOUHAIXVGH-QGZVFWFLSA-N 438.952 4.485 0 50 IIAA CC(C)NS(=O)(=O)c1cc(NCc2ccco2)cc(C(=O)N[C@@H](C)c2ccccc2)c1 14744369 BYQKPOYCSJSYHK-KRWDZBQOSA-N 441.553 4.069 0 50 IIAA COc1cc(CN(Cc2cccnc2)C(=O)c2ccc(C)cc2)ccc1O[C@@H]1CCOC1 14986351 PYDUNFPNURZWCV-HSZRJFAPSA-N 432.520 4.409 0 50 IIAA C[C@@H](Sc1nnc(COc2ccc(Br)cc2)n1Cc1ccccc1)C(=O)O 16474664 SYGLADDXQDSLIL-CYBMUJFWSA-N 448.342 4.233 0 50 IIAA O=C(NCc1ccccc1)c1c(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)sc2c1CCCC2 17102472 GNJFAGZTGDIDKU-IRXDYDNUSA-N 438.549 4.162 0 50 IIAA c1ccc(CCNc2ncnc3c2sc2nc(N4CCOCC4)c4c(c23)CCC4)cc1 19874154 XSUVTRNDYYSGMQ-UHFFFAOYSA-N 431.565 4.219 0 50 IIAA COc1ccccc1C(=O)N1CCN(Cc2nc(-c3ccc(Cl)cc3)oc2C)CC1 20992976 UODCINFYXKELST-UHFFFAOYSA-N 425.916 4.270 0 50 IIAA COc1cc2nc(N3CCN(C/C=C/c4ccccc4)CC3)cc(C)c2c(OC)c1OC 23634033 BHYHDWMUBIJUOM-DHZHZOJOSA-N 433.552 4.404 0 50 IIAA 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 140668910 HCRGPOQBVFMZFY-PPCFKNSFSA-N 446.628 4.088 0 50 IIAA COc1ccc(-c2n[nH]c(C)c2CC(=O)N[C@H](CCSC)c2nc3ccccc3[nH]2)cc1 206244445 VPTGZNHLFTXTQN-OAQYLSRUSA-N 449.580 4.423 0 50 IIAA CC[C@H](C)N1C(=O)[C@@H]2[C@@H](C(=O)c3cccs3)N3c4ccc(Cl)cc4C=C[C@@H]3[C@@H]2C1=O 245255496 IXPWLDCQXLRQGW-HAEIYXPWSA-N 440.952 4.268 0 50 IIAA COC[C@](C)(O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1C)CCCC3 1875315531 YMHQKXDFOHTZEA-QHCPKHFHSA-N 444.622 4.432 0 50 IIAA O=C1CN(CCCN2CC(=O)Nc3cccc4c3[C@H]2CCC4)[C@H]2CCCc3cccc(c32)N1 2325745578 UBQBSOJJFQUTJT-ZRZAMGCNSA-N 444.579 4.040 0 50 IIAA Cc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1 664366 MDQGKJVZLZRTGX-UHFFFAOYSA-N 436.961 4.277 0 50 IIAA Cc1ccc(CNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 829254 HQVKEKDDSDQXMV-UHFFFAOYSA-N 428.941 4.160 0 50 IIAA COc1ccc(NC2=C(Cl)C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c(OC)c1 939624 WNJYICNOTTZXTE-UHFFFAOYSA-N 426.778 4.158 0 50 IIAA CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1cccc(Cl)c1 983537 MMXUDEZWEORQIS-UHFFFAOYSA-N 430.917 4.136 0 50 IIAA COC(=O)C1=CN(c2ccc(C)cc2)C=C(C(=O)OC)C1c1ccccc1Br 1119978 OFQJMNLEENOUBS-UHFFFAOYSA-N 442.309 4.475 0 50 IIAA O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(I)cc1Cl 1182880 KHUATRHQZNUMLO-GQCTYLIASA-N 432.670 4.064 0 50 IIAA CCCOC(=O)c1c(NC(=O)c2cc(Br)cs2)sc(C(=O)OC)c1C 2730136 HEXHNNAXXUASKC-UHFFFAOYSA-N 446.344 4.486 0 50 IIAA C[C@@H](NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1C)c1ccccc1 2835505 PZMNOTSBLRHXMC-CYBMUJFWSA-N 431.359 4.214 0 50 IIAA COc1ccc(CNC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)cc1 2848205 MTEOCRYJNBIWGL-UHFFFAOYSA-N 448.523 4.491 0 50 IIAA COC(=O)c1cccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)c2c(C)noc2C)O3)c1 12029034 OCFNVAXSEAOHON-GOSISDBHSA-N 440.883 4.132 0 50 IIAA COC(=O)[C@]1(Cc2ccccc2)C(=O)O[C@H](c2ccc(Br)cc2)C(C)(C)C1=O 12384119 LLBZRXAOWWABSN-VGOFRKELSA-N 445.309 4.044 0 50 IIAA O=C(c1ccc2c(c1)OCO2)[C@H]1CCCN(C(=O)c2csc(-c3cccs3)n2)C1 12443184 DVOKKJDVWVUKRP-AWEZNQCLSA-N 426.519 4.335 0 50 IIAA Cc1ccccc1NC(=O)Nc1ccnn1C1CCN(Cc2ccc3c(c2)OCCO3)CC1 12592128 XBUKOLYXZGDGQH-UHFFFAOYSA-N 447.539 4.444 0 50 IIAA O=c1c(CN2CCN(c3ccc(F)cc3)CC2)cc2ccc(F)cc2n1Cc1cccnc1 19642537 KUGGSPZZUOGTEL-UHFFFAOYSA-N 446.501 4.045 0 50 IIAA CN(Cc1cscn1)[C@H]1CCc2c(sc3ncn(C4Cc5ccccc5C4)c(=O)c23)C1 20388597 PELVGRIABGMEJR-SFHVURJKSA-N 448.617 4.244 0 50 IIAA CCn1cc(Cn2cc(NC(=O)c3cc4c(C)nn(-c5ccccc5)c4s3)cn2)c(C)n1 20616300 RNZQNSRSGGVQEP-UHFFFAOYSA-N 445.552 4.417 0 50 IIAA O=S(=O)(c1cccc(F)c1)N1N=C(c2ccsc2)C[C@H]1c1ccc2nccnc2c1 170618921 WIXMMMSHADGXRA-NRFANRHFSA-N 438.509 4.370 0 50 IIAA CC[C@H](NC(=O)N1c2ccc(OC)cc2C(C)=CC1(C)C)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 239275125 BFHXDJANXSZYOJ-DBXWQHBBSA-N 439.556 4.318 0 50 IIAA C[C@H]1CCc2c(F)cccc2[C@H]1NC(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1 431750917 OSNQMAUEMGATKH-NYHFZMIOSA-N 427.495 4.192 0 50 IIAA COC(=O)c1cccc(-c2ccc(/C=C3/NC(=O)N(Cc4ccccc4F)C3=O)o2)c1C 1132763 SMWIEWRIEIREIU-UDWIEESQSA-N 434.423 4.274 0 50 IIAA COc1cccc(CNC(=O)CC[C@@H]2CCCN(C(=O)c3ccc4ncccc4c3)C2)c1 12303846 BDRGJMYOIFFLIL-IBGZPJMESA-N 431.536 4.192 0 50 IIAA CC(C)Cn1nc(C(=O)N2CCCC2)c2c1CC[C@H](NCCc1cccc(Cl)c1)C2 14535243 ZFTMGNPPCTUWGF-FQEVSTJZSA-N 429.008 4.118 0 50 IIAA O=C(C1CCOCC1)N1CC[C@H]2[C@H](CCCN2C(=O)C2(c3ccc(Cl)cc3)CCC2)C1 14966452 ZGLGOUWPXPTWDT-KNQAVFIVSA-N 445.003 4.028 0 50 IIAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccccc1F)C1CCN(C(=O)C2CCCC2)CC1 14972103 BSUSYBDJTQHQPR-VWLOTQADSA-N 440.607 4.340 0 50 IIAA c1cc(CN(CCN2CCCCC2)C[C@@H]2CCCN(C3CCCC3)C2)c2c(c1)OCO2 19733271 HZYUKNXZFFEUQD-QFIPXVFZSA-N 427.633 4.358 0 50 IIAA O=C(Nc1cccc(C(=O)N2CCC[C@H](Cn3cnc4ccccc43)C2)c1)c1ccco1 170599109 GCCOYLKUUANYKM-SFHVURJKSA-N 428.492 4.434 0 50 IIAA O=C(c1ccc(N2CCCc3ccccc32)cc1)N1CCn2c(nnc2C(F)(F)F)C1 431443010 CMJXOWMWRJFWFQ-UHFFFAOYSA-N 427.430 4.037 0 50 IIAA C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2CCc3cccc(F)c32)c1 491172779 STCUZKGMGLHBKA-MRXNPFEDSA-N 436.508 4.169 0 50 IIAA C[C@H]1CN(C(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)Cc2ccccc21 916553196 ZWZNQMWBVJFETE-INIZCTEOSA-N 431.517 4.007 0 50 IIAA NC(=O)c1ccc(CC(=O)N[C@H](c2ccc(F)cc2)c2cccc(C(F)(F)F)c2)cc1 1875263284 WAZAVITWAAKQKB-OAQYLSRUSA-N 430.401 4.392 0 50 IIAA Cc1cc(CN2CC[C@@H](C(=O)O)[C@@H](C(=O)O)C2)cc(C)c1OCc1ccccc1Cl 2325865759 PGOVKXCFUCUBGY-MOPGFXCFSA-N 431.916 4.143 0 50 IIAA C[C@@H]1CCCC[C@H]1C(=O)N1CCC([S@@](C)(=O)=NC(=O)c2cccc3ccncc23)CC1 2332238976 SGUHAAGDRNZHNR-CBZUPHNRSA-N 441.597 4.290 0 50 IIAA COc1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)cc1Cl 1122019 AFEBFMWADZMVGH-UHFFFAOYSA-N 430.913 4.426 0 50 IIAA CN(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 1161149 QSHDHVLGBJQTLM-UHFFFAOYSA-N 441.258 4.271 0 50 IIAA CC(C)(C)c1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccs2)cc1 8915426 TZBXUEJPCZJCPS-DOXZYTNZSA-N 426.460 4.150 0 50 IIAA COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(C(C)=O)c2)cc1OC 8989879 ARSNEVLATBEVAZ-HYARGMPZSA-N 444.487 4.316 0 50 IIAA O[C@@H](c1cccnc1)c1ccc2c(c1)CN(C1CCN(CCc3ccccc3)CC1)CCO2 11787698 YPPKXLHLTXKWAL-MUUNZHRXSA-N 443.591 4.065 0 50 IIAA C[C@@H](Cc1cccc(C(F)(F)F)c1)N1CCC(n2cc(C(=O)N3CCCCC3)nn2)CC1 11871229 PSHFFPVEDLNDEU-KRWDZBQOSA-N 449.521 4.191 0 50 IIAA CCc1cc(C(=O)N(CC(C)C)CC2CCN(Cc3ccccc3OC)CC2)n(C)n1 12713362 XLDHMJKSJUXDME-UHFFFAOYSA-N 426.605 4.002 0 50 IIAA O=C(CSc1ccccn1)NCCN1Cc2ccccc2O[C@H](c2ccccc2F)C1 14976924 NKHMEJBDRALYFK-QFIPXVFZSA-N 437.540 4.065 0 50 IIAA CC(C)NC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1Cc1c(F)cccc1F 15068503 FIUWPLLASVJZAS-XOBRGWDASA-N 430.524 4.101 0 50 IIAA Cc1ccc(-c2nn3c(N4CCN(c5nc(C)cc(C)n5)CC4)cc(C)nc3c2C)cc1 40216890 OXVBKVDHWVDQBL-UHFFFAOYSA-N 427.556 4.055 0 50 IIAA CCOc1ccccc1N1CCN(S(=O)(=O)c2cc(C(C)C)c(C)cc2OC)CC1 225539354 ATFNVPGCTGLLRR-UHFFFAOYSA-N 432.586 4.037 0 50 IIAA COc1cc2c(cc1OC)[C@H](CC(=O)O)N(C(=O)c1ccc3ccc(Cl)cc3n1)CC2 431982353 RRNOLDQWGOPYBX-IBGZPJMESA-N 440.883 4.120 0 50 IIAA C[C@H]1C[C@@H](C)CN(c2nc(O)c3c(n2)NC(=O)C[C@H]3c2ccccc2OC(F)(F)F)C1 822355252 MHPXAABZQUUHKZ-SCRDCRAPSA-N 436.434 4.037 0 50 IIAA Cc1cc2c(C(=O)N[C@H]3CCN(C(=O)c4ccnc(F)c4Cl)[C@H](C)C3)cccc2o1 1875382987 ANURWHMSCLWWCA-OCCSQVGLSA-N 429.879 4.352 0 50 IIAA COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC2CCCC2)ccc1OCc1ccccc1 861097 IMLPCQCJJWPCHJ-HSZRJFAPSA-N 436.508 4.388 0 50 IIAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NC1CCCCC1)c1cc(C)cc(C)c1 1066274 AWFGOJXWBVZICK-UHFFFAOYSA-N 444.597 4.265 0 50 IIAA Cc1cccnc1C[C@H](C)NC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 11843845 HIGLNQAHUCCQIM-NRFANRHFSA-N 444.579 4.189 0 50 IIAA Cc1cc2c(c(-c3ccc4nc(C)ccc4c3)c1)O[C@@H](CNC(=O)c1cc(C)n(C)n1)C2 11912380 DMBVRXSYQTXUDA-OAQYLSRUSA-N 426.520 4.294 0 50 IIAA CN(Cc1ccc2nsnc2c1)C(=O)CCc1nnc(CCCCc2ccccc2)o1 12053616 FRJKCSSHYFNTRB-UHFFFAOYSA-N 435.553 4.231 0 50 IIAA CC(=O)c1cccc(CN2CCC(n3nccc3NC(=O)CCc3ccccc3)CC2)c1 14949043 NCNAMVRZHYYHKW-UHFFFAOYSA-N 430.552 4.494 0 50 IIAA CCOc1ccc(NC(=O)CSc2nnc(NC(=O)/C=C/c3ccccc3)s2)cc1 17014585 XIRFRYUADCYWIN-MDWZMJQESA-N 440.550 4.320 0 50 IIAA O=C(/C=C/c1ccccc1)N[C@@H](NC(=S)Nc1cccc(O)c1)C(Cl)(Cl)Cl 17530008 DJPDDSIKUXLTGV-SCOAYWHSSA-N 444.771 4.205 0 50 IIAA Cc1ccc(C[C@]2(CCC(=O)N3CCC[C@@H](c4nc5ccccc5[nH]4)C3)CCC(=O)N2)cc1 20542380 YQWZORYZAVJFGU-JIPXPUAJSA-N 444.579 4.249 0 50 IIAA CCn1nc(C)c(CN2CCC[C@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c1C 20906335 RVZLDVHIPVOFGG-QFIPXVFZSA-N 449.565 4.325 0 50 IIAA CN(C)[C@@H]1CCCC[C@H]1Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O 137911988 QQXCDABMANNFAA-ZIAGYGMSSA-N 449.395 4.349 0 50 IIAA Cc1cc(C(=O)COC(=O)c2nnc(O)c3ccccc23)c(C)n1Cc1ccccc1Cl 952961823 KRALRZPMSDNUMI-UHFFFAOYSA-N 449.894 4.495 0 50 IIAA O=C1Nc2cc(=O)n(Cc3ccccc3)cc2CN1c1cccc(OCc2cncs2)c1 1772622525 GAWVULNDIBAUHU-UHFFFAOYSA-N 444.516 4.484 0 50 IIAA O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1)c1ccco1 913226 GSBIVCXRDLGYAR-UHFFFAOYSA-N 431.539 4.220 0 50 IIAA COc1cccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)c1 1162245 JFNIDQSKEZFVDZ-UHFFFAOYSA-N 436.961 4.311 0 50 IIAA CCCSc1nnc2c(n1)O[C@@H](c1ccc3c(c1)OCO3)N(C(C)=O)c1ccccc1-2 2087161 XEOAUCVSSCQWKB-NRFANRHFSA-N 436.493 4.214 0 50 IIAA CCOC(=O)NC(=S)Nc1ccc(NC(=O)c2cc(Cl)ccc2O)c(Cl)c1 3191071 ONGSYWAHVBBQAZ-UHFFFAOYSA-N 428.297 4.394 0 50 IIAA Cc1cnc(C)c(-c2cc(F)c3c(c2)C[C@H](CNC(=O)CCc2c[nH]c4ccccc24)O3)n1 12078853 JCAUICODXARSQU-HXUWFJFHSA-N 444.510 4.433 0 50 IIAA CC(C)CN1CCC(O)(c2ccc3oc(C(=O)N(C)CCc4ccccn4)cc3c2)CC1 12243130 FVXJWMUWDVFDID-UHFFFAOYSA-N 435.568 4.082 0 50 IIAA Cc1ccsc1C(=O)N(CCCN(C)C)CC1CCN(C2Cc3ccccc3C2)CC1 12588406 SQRVDOKSOOYOJC-UHFFFAOYSA-N 439.669 4.330 0 50 IIAA CN(CCN1CCOCC1)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1 20295590 CPWCBNUMQRUBBO-UHFFFAOYSA-N 430.552 4.109 0 50 IIAA COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2cccc(F)c2)CC(=O)O4)cc1O 217724664 AQKLQKZAWSXBGH-OAHLLOKOSA-N 448.402 4.460 0 50 IIAA biogenic CN1CCN(C(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)[C@H](c2ccccc2)C1 230151948 SFZUDZSYTMGNGS-RPBOFIJWSA-N 427.548 4.063 0 50 IIAA C[C@H]1C[C@@H](C)CN(Cc2ccc(CNC(=O)c3cccc(NC(=O)[C@H]4CCCO4)c3)cc2)C1 252457195 MDKPLYDOFXURCF-OHUGHZGNSA-N 449.595 4.212 0 50 IIAA O=C1C[C@@H](c2cccc(NC(=O)c3cccc(Nc4nccc(C(F)(F)F)n4)c3)c2)CN1 1446504685 GERHZUBPOHQNKF-OAHLLOKOSA-N 441.413 4.095 0 50 IIAA CC(=O)N[C@@](C)(C(=O)N1CC(Cc2cc(F)ccc2F)C1)c1cccc(C(F)(F)F)c1 1875265029 ZACPRWFTVUQVNQ-OAQYLSRUSA-N 440.412 4.036 0 50 IIAA CC[C@H](C)[C@H](NC(=O)Cc1c(-c2ccc(OC)cc2)oc2c1ccc1cccnc12)C(N)=O 2049251994 HOWVGBFXFZYXLF-NYHFZMIOSA-N 445.519 4.215 0 50 IIAA O=C(NC(=S)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1cc2ccccc2o1 678513 JTUXQNOXRHUKGX-UHFFFAOYSA-N 431.452 4.433 0 50 IIAA O=C(Nc1cccc(S(=O)(=O)c2cccc(NC(=O)c3ccco3)c2)c1)c1ccco1 781735 GGCMZLAYLRWTEM-UHFFFAOYSA-N 436.445 4.210 0 50 IIAA O=C(Nc1nnc(CCS(=O)(=O)c2ccc(Cl)cc2)s1)c1ccc(Cl)cc1 866161 DJURYGSKBNBMJS-UHFFFAOYSA-N 442.349 4.114 0 50 IIAA CCOC(=O)c1ccc(COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(F)cc2)C3=O)cc1 1099268 FNCLDZOJOZSPNP-UHFFFAOYSA-N 447.418 4.160 0 50 IIAA O=C(Cn1nc(C(F)(F)F)c2c1CCCCC2)Nc1ccc(C(=O)N2CCCCC2)cc1 2885184 VITOUKQNTYVXKM-UHFFFAOYSA-N 448.489 4.436 0 50 IIAA Cc1n[nH]c(O)c1[C@H](c1ccc(OC(=O)c2ccc(Cl)cc2)cc1)c1c(O)n[nH]c1C 9312133 KDVPWISSJIJWPC-UHFFFAOYSA-N 438.871 4.214 0 50 IIAA Cc1cc(C)n(CCNCc2cc3ccc(F)cc3n(Cc3ccccc3Cl)c2=O)n1 11881718 TUVJDYFEKZXODU-UHFFFAOYSA-N 438.934 4.445 0 50 IIAA Cc1cccnc1-c1cccc2c1O[C@@H](CNC(=O)CCn1c(C)nc3ccccc31)C2 12132144 GEFLORAHRFUSJR-HXUWFJFHSA-N 426.520 4.225 0 50 IIAA Cc1nnc(-c2cccc(NC(=O)[C@@H]3CCCCN3C(=O)CCC(F)(F)F)c2)s1 12385630 ILIREWCWPDPMSJ-HNNXBMFYSA-N 426.464 4.176 0 50 IIAA COc1ccc(NC(=O)CC[C@H]2CCCN(Cc3cnc(SC)nc3)C2)cc1Cl 12469774 SGNWCUTZCOMSND-OAHLLOKOSA-N 434.993 4.491 0 50 IIAA COC(=O)CC[C@H](C)N1CCC(n2nccc2NC(=O)Nc2ccccc2Cl)CC1 20534914 MUTSBIFZHZUQTR-HNNXBMFYSA-N 433.940 4.159 0 50 IIAA CC(C)Cc1cc(CN2CCC[C@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)n[nH]1 20783434 CEEOKCFMFMFOFF-QHCPKHFHSA-N 449.565 4.414 0 50 IIAA O=C(NC[C@H]1CCCN(Cc2ccc(OC[C@H]3CCCO3)cc2)C1)Nc1cccc(F)c1 252517207 BYCCIOMJJFAVHW-HYBUGGRVSA-N 441.547 4.417 0 50 IIAA Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)Nc1ccc2nccnc2c1 486449870 UYHHCPBMNQTOFC-UHFFFAOYSA-N 436.468 4.130 0 50 IIAA Cc1ccncc1/C=C/C(=O)Nc1ccc2[nH]nc(NC(=O)/C=C/c3cnccc3C)c2c1 752700593 DEHGKCBELKGJBA-FCXRPNKRSA-N 438.491 4.274 0 50 IIAA COc1ccc(C)cc1/C=C/C(=O)N[C@H](c1ccccc1)c1cccc(S(C)(=O)=O)c1 1875260882 YSDKQYARKGYPLW-IVYUTVGYSA-N 435.545 4.326 0 50 IIAA Cc1cc(F)c(NC(=O)N[C@H]2CCN(c3cccc(OC(F)(F)F)c3)C2=O)cc1C 1875301902 VKAXASUBMORXNR-INIZCTEOSA-N 425.382 4.268 0 50 IIAA COc1ccc2[nH]cc(C[C@@H](NC(=O)CCc3ccc(F)c4ccccc34)C(=O)O)c2c1 2325869259 FLSRKFRBPMDBIN-HSZRJFAPSA-N 434.467 4.214 0 50 IIAA Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2NS(=O)(=O)c2ccc(C)cc2)cc1 1046894 MMNVZLJZTMBSGA-UHFFFAOYSA-N 430.551 4.213 0 50 IIAA CC(=O)c1c(C)nn(C[C@H](O)COc2ccc(C(=O)c3ccc(Cl)cc3)cc2)c1C 2709673 MDSJCLMJGIXBMR-FQEVSTJZSA-N 426.900 4.027 0 50 IIAA O=C(c1ccc(-c2ccccc2)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 2765243 FOPSBCGNABQLEK-UHFFFAOYSA-N 440.952 4.154 0 50 IIAA COCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1cccc(Br)c1 2851723 YMAUCQQIZILVAD-GOSISDBHSA-N 428.282 4.137 0 50 IIAA Cc1ccc(N(CC(=O)N[C@@H](C)c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 2931396 HCUAYVKSBRPLPJ-SFHVURJKSA-N 426.513 4.207 0 50 IIAA COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2csc(C(C)=O)c2)CC1 11816333 SZEKNYXLJWEPFU-UHFFFAOYSA-N 438.553 4.245 0 50 IIAA COc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3NCc2cccn2-c2ncccn2)cc1 11874828 UBDITIJIOQQAHA-QFIPXVFZSA-N 428.540 4.265 0 50 IIAA Cc1c(C(=O)N2CCOc3ccccc3C2)sc2ncnc(NCc3ccccn3)c12 12078783 VERNGTHSSUHZLU-UHFFFAOYSA-N 431.521 4.042 0 50 IIAA C[C@@H]1CN(CCC(=O)N[C@@H](c2ccccn2)C(F)(F)F)Cc2cc(Cl)ccc2O1 12152533 WTQODOYCKGEZHN-YJYMSZOUSA-N 427.854 4.128 0 50 IIAA Cn1c(CNC(=O)c2cccc(-c3ccc(F)cc3)c2)nnc1SCc1ccccn1 12247000 WLRROJLWZPZGKO-UHFFFAOYSA-N 433.512 4.239 0 50 IIAA O=C(c1cnc(CN2CCCC2)s1)N1CC[C@]2(CCCN(Cc3ccc(F)cc3)C2)C1 12718809 ALHXZTABANCAKK-DEOSSOPVSA-N 442.604 4.006 0 50 IIAA CN(C)CCN(C[C@H]1CCCN(Cc2ccccc2F)C1)C(=O)c1ccc(Cl)cc1 12725726 UCIMUKXLDLVTCK-IBGZPJMESA-N 431.983 4.395 0 50 IIAA COc1ccc(NC(=O)/C(=C\c2ccc(Br)cc2)NC(=O)c2ccco2)cc1 13370267 SMTWFKNDNSKMLS-QGOAFFKASA-N 441.281 4.460 0 50 IIAA COc1ccccc1CCN1CCC(CN(C)C(=O)c2ccc3nc(C)c(C)nc3c2)CC1 14955125 RZHJDVNOQDCTRX-UHFFFAOYSA-N 446.595 4.282 0 50 IIAA COCC(=O)N(C)[C@H](Cc1ccc(F)cc1)C1CCN([C@H]2CCc3ccccc3C2)CC1 14990079 JEZKMIIKUDPCFY-IZZNHLLZSA-N 438.587 4.111 0 50 IIAA CCCC(=O)N1CCN(c2ccc(NC(=O)c3cc(OC)cc(OC)c3)cc2Cl)CC1 16426772 ASHSWORZHOGKMW-UHFFFAOYSA-N 445.947 4.058 0 50 IIAA CC[C@H](C(=O)Nc1ccc(Cl)cc1)n1nc(-c2ccc(C)c(NC(C)=O)c2)ccc1=O 16624584 NKCVFXJKQXZTJV-OAQYLSRUSA-N 438.915 4.420 0 50 IIAA COc1cc(C)ccc1S(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19812444 FSUBERDIVJGNKN-UHFFFAOYSA-N 436.577 4.100 0 50 IIAA CCOc1ccc(C(=O)CCC(=O)NC[C@@]2(Cc3ccc(F)cc3)CCC[C@@H]2O)cc1 225446246 ONMPCHDUWBZHSP-ZCYQVOJMSA-N 427.516 4.077 0 50 IIAA O=C(Nc1ccc(Cl)cc1)N1CCCN(C(=O)c2cnnc(-c3ccccc3)c2)CC1 241231274 KTNHIBATCXIMIS-UHFFFAOYSA-N 435.915 4.177 0 50 IIAA CCOc1ccc(S(=O)(=O)NCc2ccnc(Oc3ccccc3F)c2)cc1OCC 486851842 VTXLWEYBDJGJRY-UHFFFAOYSA-N 446.500 4.289 0 50 IIAA CN1Cc2cc(-c3csc(NC(=O)[C@@H]4C[C@H](c5ccccc5)OC4=O)n3)ccc2NC1=O 809802136 PONMSTWIFPPTIO-QFBILLFUSA-N 448.504 4.030 0 50 IIAA COc1ccc(NC(=O)c2cnn3c(C)ccnc23)cc1OCc1ccc2ccccc2n1 1875387658 RGNHZUGCCOCKIY-UHFFFAOYSA-N 439.475 4.426 0 50 IIAA COc1ccc2[nH]cc(C[C@H](NC(=O)CCc3ccc(F)c4ccccc34)C(=O)O)c2c1 2325869260 FLSRKFRBPMDBIN-QHCPKHFHSA-N 434.467 4.214 0 50 IIAA C[C@@H]1CCc2c(sc3ncnc(SCC(=O)Nc4ccc5c(c4)OCCO5)c23)C1 912333 GCYGPCZRMLZAJH-GFCCVEGCSA-N 427.551 4.318 0 50 IIAA COC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OC)C1c1cccc(Br)c1 1118033 NGRXVVKAZYEGGO-UHFFFAOYSA-N 446.272 4.306 0 50 IIAA COc1cccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 1128054 YYXZWYCWJMDQNB-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA COc1ccc([C@@H]2OC(=O)N(Cc3cccc(OC)c3)[C@]2(O)c2ccc(OC)cc2)cc1 1422853 ATSHULCUNFIMPK-ZCYQVOJMSA-N 435.476 4.251 0 50 IIAA Cc1ccc(N2CC3=C(C2=O)[C@H](c2ccc(Br)cc2)NC(=O)N3C)cc1C 9429672 VYEZLYNYDLIHHD-IBGZPJMESA-N 426.314 4.063 0 50 IIAA O=C(c1cn(Cc2ccccc2F)nn1)N1CCC(Oc2cccc(C(F)(F)F)c2)CC1 12429863 QLUVCOZGVQNTAG-UHFFFAOYSA-N 448.420 4.168 0 50 IIAA COc1cc(CNCc2cccc(SC)c2)ccc1OC[C@@H](O)CN1CCCCCC1 15069762 ZEYKQMNBOCLQKA-QFIPXVFZSA-N 444.641 4.323 0 50 IIAA CCOc1cc(CN2CCC[C@H](N3CCN(c4ccc(F)cc4)CC3)C2)ccc1OC 20774112 JKLKPJRVNABPGT-QHCPKHFHSA-N 427.564 4.020 0 50 IIAA OCC[C@H]1CN(C2CCN(c3ccc4c(c3)CCC4)CC2)CCN1CC1CCCCC1 23373471 IULCOMIOWLJAFM-MHZLTWQESA-N 425.661 4.093 0 50 IIAA CC(C)(C)OC(=O)N1CCC(CS(=O)(=O)c2cc(F)cc(C(F)(F)F)c2)CC1 91294579 WWKGAIKSKGGPMY-UHFFFAOYSA-N 425.444 4.265 0 50 IIAA O=C1N[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@@](O)(C(F)(F)F)N1 100736416 ZNMZCTBQRLPDHG-JJRVBVJISA-N 433.213 4.097 0 50 IIAA CC(C)N1CCC(N2CCN(Cc3sc4ccccc4c3Cl)C[C@H]2CCO)CC1 104432176 YPHFAJHRKHJJGN-LJQANCHMSA-N 436.065 4.296 0 50 IIAA CCc1ccccc1N1CCN(S(=O)(=O)c2cc(C)c(C)cc2Br)CC1 225538895 XAWKJXUBGIZFJW-UHFFFAOYSA-N 437.403 4.139 0 50 IIAA CC1(C)CN(Cc2ccccc2)CC[C@@H]1NC(=O)CCNC(=O)c1ccc2ccccc2c1 225759036 SGZUPKUMYMSAEQ-VWLOTQADSA-N 443.591 4.377 0 50 IIAA O=C(NC1(c2ccccc2)CC1)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1 261189532 YOOLXKXFWTXRHM-MXVIHJGJSA-N 441.535 4.017 0 50 IIAA COc1cc(C)c(Br)cc1NC(=O)CCC(=O)c1ccc2c(c1)CCC(=O)N2 466308787 SLXINUFALDSTMI-UHFFFAOYSA-N 445.313 4.252 0 50 IIAA COc1ccc([C@@H](Cc2ccc(F)cc2)NC(=O)N2CCOc3cc(O)ccc3C2)cc1 486605245 NIHPRFSAISNCMJ-HSZRJFAPSA-N 436.483 4.428 0 50 IIAA CS(=O)(=O)c1ccc(C2(C(=O)NCc3coc(-c4ccccc4)n3)CCCCC2)cc1 670459804 HQEKTZGRUYKHOB-UHFFFAOYSA-N 438.549 4.263 0 50 IIAA CCCOc1cc(S(=O)(=O)N2CCN(c3ccccc3OCC)CC2)ccc1Cl 1875319185 RUHZMLVXIMLLCW-UHFFFAOYSA-N 438.977 4.038 0 50 IIAA Cc1sc2nc(-c3cccs3)nc(N3CC[C@@H](c4cc(O)nc(O)n4)C3)c2c1C 2325824677 MDDRDSFJMFLXRE-GFCCVEGCSA-N 425.539 4.232 0 50 IIAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(F)(F)F)c1cccc(C(F)(F)F)c1 1170224 UTFKPCGZVWBZOC-UHFFFAOYSA-N 440.365 4.129 0 50 IIAA COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NC(C)C)cc1 1204706 AJBRRIUBPMBCHH-UHFFFAOYSA-N 438.549 4.229 0 50 IIAA CCOC(=O)c1ccc(NC(=O)CSc2nc(C)nc3sc4c(c23)CCC4)cc1 8432892 ARBIXLSVTNMSCI-UHFFFAOYSA-N 427.551 4.396 0 50 IIAA CCOc1ccc(CCNC(=O)CCc2c(C)nc3c4c(C)cc(C)nc4nn3c2C)cc1 8611133 GIMUYJDPKRNEKY-UHFFFAOYSA-N 445.567 4.201 0 50 IIAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(C(=O)c2cc(C3CC3)n[nH]2)C1 11820430 VCAFVNINAVEQQW-CQSZACIVSA-N 430.936 4.220 0 50 IIAA C[C@@H]1CN(CCC(=O)N2CCC([C@@H](O)c3cccs3)CC2)Cc2cc(Cl)ccc2O1 12195506 JVKUDGHTPWGNNV-WAIKUNEKSA-N 449.016 4.347 0 50 IIAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3CS[C@@H](c4ccc(Cl)cc4)N3C2=S)cc1 12410997 QVFSKAYUJVHWJF-WMZOPIPTSA-N 432.954 4.264 0 50 IIAA Cc1ccccc1CSc1nnc(CCNC(=O)c2ccccn2)n1-c1ccc(F)cc1 14992655 ZVXCQCGXULRSLO-UHFFFAOYSA-N 447.539 4.375 0 50 IIAA CN1C(=O)S/C(=C\c2cc(Br)ccc2OCc2ccc(C(=O)O)cc2)C1=O 15799784 STJAYPYSOWZXFW-SXGWCWSVSA-N 448.294 4.392 0 50 IIAA Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN(Cc1cccnc1)C[C@@H]1CCC(=O)N1 20323953 BIGBISBLHAGBRK-IBGZPJMESA-N 444.457 4.345 0 50 IIAA O=C(c1ccsc1I)c1ccsc1I 135813478 XLSNWYDMCRRAIA-UHFFFAOYSA-N 446.072 4.250 0 50 IIAA 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 137818882 UCJWPLQWDAAVMD-XYVMCAHJSA-N 443.521 4.025 0 50 IIAA O=C(COc1ccc(-c2nnc3n2CCCC3)cc1)Nc1ccc(Br)cc1 169755542 IZUZXBFNVKKRMR-UHFFFAOYSA-N 427.302 4.061 0 50 IIAA CC[C@H](Oc1ccccc1F)C(=O)Nc1ccn([C@H]2CCN(C(=O)OC(C)(C)C)C2)n1 170611539 VGGUARSXOYETDA-RDJZCZTQSA-N 432.496 4.000 0 50 IIAA C[C@@H]1CCN(C(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c2c(O)cccc21 768664904 QXRZTEOCTFJFTB-OAHLLOKOSA-N 447.516 4.107 0 50 IIAA O=S(=O)(CCc1ccc2c(c1)CCO2)N(Cc1ccccc1C(F)(F)F)CC1CC1 1463690210 PFIFSOXJNAHWAO-UHFFFAOYSA-N 439.499 4.425 0 50 IIAA COc1ccc(-c2oc3c(C)c4oc(=O)c(CC(=O)O)c(C)c4cc3c2CC(=O)O)cc1 1848443135 WQOYIHYQFWQIQK-UHFFFAOYSA-N 436.416 4.086 0 50 IIAA Cc1nccn1-c1ccc([C@@H](C)NC(=O)c2c[nH]nc2-c2c(F)cccc2F)cc1F 1875263191 OILMQPMVBBESIP-GFCCVEGCSA-N 425.414 4.479 0 50 IIAA COC(=O)c1nc(N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c2sccc2n1 2325863445 KHRIMZMVYOFLMI-UHFFFAOYSA-N 439.928 4.006 0 50 IIAA O=C(Nc1nnc(SCC(=O)N2CCCCC2)s1)c1ccc(Cl)cc1Cl 1114786 YXRSGVOOMFGHER-UHFFFAOYSA-N 431.370 4.202 0 50 IIAA CC1=C(C(=O)Nc2ccc(F)c(F)c2)[C@@H](c2cccc(Br)c2)NC(=S)N1 1162755 ONLPPPRONZYLGY-MRXNPFEDSA-N 438.297 4.159 0 50 IIAA COC(=O)Cc1c(C)c2ccc(OCc3ccccc3Br)c(C)c2oc1=O 2095877 OSVHKRVTEWBHMC-UHFFFAOYSA-N 431.282 4.467 0 50 IIAA biogenic COC(=O)c1c(C)oc2ccc(OC(=O)COc3c(F)c(F)c(F)c(F)c3F)cc12 2319078 LCGZSSILLKJMIT-UHFFFAOYSA-N 430.281 4.208 0 50 IIAA biogenic CCCOc1ccccc1[C@@H]1NC(=O)NC(C)=C1C(=O)OCCSc1ccccc1 6500925 YQBHFWOPJBVCNU-NRFANRHFSA-N 426.538 4.439 0 50 IIAA CCOC(=O)[C@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2ccc3nccnc3c2)C1 12024092 FIRDFXTUIIVHKZ-DEOSSOPVSA-N 437.927 4.311 0 50 IIAA Cc1cccc(CC(=O)N(CC2CCN(C3Cc4ccccc4C3)CC2)C[C@@H]2CCCO2)c1 12472663 ZUSLAKGCMJKJLB-NDEPHWFRSA-N 446.635 4.425 0 50 IIAA Nc1nnc(SCC(=O)N2CCc3c([nH]c4ccccc34)[C@H]2C2CCCCC2)s1 14981187 BWMORWCAFBIVIR-LJQANCHMSA-N 427.599 4.400 0 50 IIAA S=C(Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)N1CCSCC1 16212387 VAPAECBRENIUAE-UHFFFAOYSA-N 444.589 4.499 0 50 IIAA CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)Nc1sc(Cc3ccccc3)cc1C(N)=O)[C@@H]2C(=O)O 225755825 PNHFAXQESSGJCF-XNFNUYLZSA-N 438.549 4.070 0 50 IIAA C[C@@H]1CCc2c(sc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)c2C(=O)NCc2ccco2)C1 239377820 OCUXDLNCESLBAS-VNQPRFMTSA-N 442.537 4.001 0 50 IIAA O=C(NC1CC1)c1cn([C@H]2CC[C@@H](NCc3ccc(-c4ccccc4Cl)o3)CC2)nn1 243893745 ATPDETWCQJMTES-WOVMCDHWSA-N 439.947 4.357 0 50 IIAA O=C(N[C@@H]1CCc2c[nH]nc2C1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1 468102228 DIKYRGLAKHOMAW-UOYQKJQJSA-N 442.563 4.010 0 50 IIAA Cc1onc(-c2ccc(C(F)(F)F)cc2)c1C(=O)O[C@@H](C)CNC(=O)c1cccnc1 791827487 QGXXPQWKQMOVHT-LBPRGKRZSA-N 433.386 4.039 0 50 IIAA O=C1CCc2cc(S(=O)(=O)NCCCn3c4ccccc4c4ccccc43)ccc2N1 1875254429 FXZRXSBRNUNQPJ-UHFFFAOYSA-N 433.533 4.048 0 50 IIAA Cn1ccc(=Nc2ccccc2NC(=O)[C@@H]2CCCN(c3nc4ccccc4s3)C2)[nH]1 1875380835 BNKLEHHBXQYUAP-MRXNPFEDSA-N 432.553 4.050 0 50 IIAA O=C(NCCc1c[nH]c2ccccc12)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 918163 KLMBTBDMOWKZOQ-UHFFFAOYSA-N 439.397 4.462 0 50 IIAA Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N(C)Cc4cn(C)nc4C)cc3N2)cc1 999363 WLGAUYBFISOIGT-HKUYNNGSSA-N 446.477 4.166 0 50 IIAA CSc1nc2ccccc2n1C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 1473121 SWQUFCDLCFYRRA-UHFFFAOYSA-N 429.567 4.011 0 50 IIAA Nc1c(C(=O)c2ccc(Cl)cc2)sc2nc(N3CCOCC3)c3c(c12)CCCC3 9968731 PJCPDAGPVIRJBV-UHFFFAOYSA-N 427.957 4.478 0 50 IIAA O=C(CCCc1ccccc1)Nc1ccnn1C1CCN(C(=O)Cc2ccccc2F)CC1 12030194 KDGSEVDSEWOUQI-UHFFFAOYSA-N 448.542 4.390 0 50 IIAA CN(Cc1ccoc1)Cc1cccc(OC2CCN(C(=O)[C@H]3CCOC(C)(C)C3)CC2)c1 12054503 QSLWLZUUUIZVMR-QFIPXVFZSA-N 440.584 4.487 0 50 IIAA COCCCC1CCN(Cc2ccc(OC[C@H](O)CN(C)Cc3ccccc3)cc2)CC1 12299243 MJSGRPGGLKXVSE-AREMUKBSSA-N 440.628 4.197 0 50 IIAA O=C(c1cccc2ccccc12)[C@@H]1CCCN(C(=O)c2ccc(N3CCOCC3)cc2)C1 12304241 UVRDFPNIKUCVMH-JOCHJYFZSA-N 428.532 4.412 0 50 IIAA Cc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3NC(=O)c2cc3c([nH]c2=O)CCCC3)cc1 12592994 DHVRPHFZHQYTBW-JOCHJYFZSA-N 430.552 4.191 0 50 IIAA CC(C)CN1CCC(O)(c2ccc3oc(C(=O)NCCc4cccc(F)c4)cc3c2)CC1 14952602 JCXRQAJOMVYFJA-UHFFFAOYSA-N 438.543 4.484 0 50 IIAA FC(F)(F)c1cccc(Cc2noc(CN3CCCN(Cc4cccs4)CC3)n2)c1 19339787 NGQJSKCQEBGWIG-UHFFFAOYSA-N 436.503 4.449 0 50 IIAA Cc1ccc2c(c1)CN(CC(=O)N[C@@H](C)c1c(C)nn(C)c1C)C[C@@H](c1ccsc1)O2 39353904 IVACZMZUGLULSF-AOMKIAJQSA-N 438.597 4.220 0 50 IIAA O=C(CN1Cc2ccccc2O[C@@H](c2ccsc2)C1)NCc1cccc(-n2cccn2)c1 39380448 MXGHNBAIPGBWKC-XMMPIXPASA-N 444.560 4.186 0 50 IIAA Cc1ccc(Cc2cnc(NC(=O)N3CCNC(=O)C[C@@H]3c3ccccc3)s2)cc1F 170595104 LCWBIBLNGADWNJ-HXUWFJFHSA-N 438.528 4.277 0 50 IIAA CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc(F)c4)[C@H]3C2=O)cc1 245309965 GLVBQKOMRGPEFT-DNVJHFABSA-N 432.451 4.276 0 50 IIAA CCOc1ccc2oc(-c3ccccc3)c(C(=O)N3C[C@@H]4CNC[C@@]4(CCC(=O)O)C3)c2c1 1772700591 CYIUEMXHJIJLFT-QYBDOPJKSA-N 448.519 4.025 0 50 IIAA Cc1cc(C(=O)N2CCCCN3CCCC[C@H]3CCc3cccc(c3)OCC2)cc(O)n1 1857698765 HLMKLMXDYZBSIE-QHCPKHFHSA-N 437.584 4.198 0 50 IIAA CC1(C)[C@@H](NC(=O)c2c(Cl)cccc2Oc2ccc(F)c(Cl)c2)CS1(=O)=O 1875308135 ZVURBCHLFPRXCF-HNNXBMFYSA-N 432.300 4.230 0 50 IIAA CN1CCC(Oc2ccc(C(=O)N3CC[C@@H]4[C@H](CCCN4Cc4ccccc4)C3)cc2)CC1 1875325268 KOOVQSXWQDUMEW-SHQCIBLASA-N 447.623 4.286 0 50 IIAA Cc1c(NC(=O)N=c2cc(-c3nc4ccccc4[nH]3)[nH][nH]2)cnn1-c1ccc(Cl)cc1 1875352836 RFNJWAMFEZHDAL-UHFFFAOYSA-N 432.875 4.166 0 50 IIAA CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccc(Br)cc2)NC(=S)N1 1154489 KUMZBPPADWVVJY-SFHVURJKSA-N 430.371 4.497 0 50 IIAA O=C(NC[C@H]1CCCO1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 2248954 QJGLQFUVLCTTKD-SECBINFHSA-N 430.839 4.039 0 50 IIAA CCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc(O)c1)C(Cl)(Cl)Cl 2678308 GEHHZQXKWFKYOG-AWEZNQCLSA-N 426.797 4.462 0 50 IIAA COc1ccccc1C(=O)N[C@@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl 3053121 YTORIZZTSKDPCU-HNNXBMFYSA-N 432.760 4.108 0 50 IIAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(C(=O)C2C(C)(C)C2(C)C)CC1 11754034 BZMFVWKEIHOMMP-UHFFFAOYSA-N 439.560 4.381 0 50 IIAA COc1ccc(-c2nn(-c3ccccc3)cc2CN2CCC[C@@H](CNC(C)=O)C2)c(F)c1 11816560 QJROJJYKNFZCEF-IBGZPJMESA-N 436.531 4.035 0 50 IIAA O=c1c2c3c(sc2ncn1C1Cc2ccccc2C1)C[C@H](NCCc1ccccc1)CC3 12037687 JKPCELOKNXAXNQ-OAQYLSRUSA-N 441.600 4.488 0 50 IIAA CCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2cccnc2SC)C1 14978789 MMBDAOUHCXBXTO-QFIPXVFZSA-N 434.508 4.110 0 50 IIAA COc1ccc(-c2nn(-c3ccccc3)cc2CN2CCC[C@H](c3nncn3C)C2)c(F)c1 67833841 KBGYUKYIDNUKJG-SFHVURJKSA-N 446.530 4.195 0 50 IIAA Cc1noc(C)c1[C@@H](C)NC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 170626608 WOZKUTOCICKPIO-SNVBAGLBSA-N 430.858 4.452 0 50 IIAA COc1ccc(N2O[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3[C@@H]2c2ccccc2)cc1 239275137 BFWHVTSVWUKBED-FKBYEOEOSA-N 434.879 4.400 0 50 IIAA Cc1cccc(C)c1Oc1ccc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 239402846 RFOOTUNYWQMRHI-BSZKWMGISA-N 442.515 4.087 0 50 IIAA O=C(Nc1ncc(-c2cncc(F)c2)cn1)c1ccn(-c2ccc(Cl)c(Cl)c2)n1 253431801 UDNPVDNJAWPILI-UHFFFAOYSA-N 429.242 4.423 0 50 IIAA C[C@@H]1CCC[C@@H]1CNC(=O)N(C)Cc1cccc(Br)c1OCC(C)(C)O 466704824 SGZYUEBYOPYNQL-HUUCEWRRSA-N 427.383 4.176 0 50 IIAA O=C(NCc1ccnn1[C@@H]1CC1(F)F)N(Cc1cc(Br)ccc1F)C1CC1 1875336637 IWPORSAJKGVTLT-MRXNPFEDSA-N 443.267 4.239 0 50 IIAA CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3 627929 YGNLCSZRCIQTFD-MRXNPFEDSA-N 433.888 4.240 0 50 IIAA Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(CO)(c5ccccc54)[C@H]3C2=O)cc1Cl 1060782 IYLLGNSMCDWZBE-FGEXJBCWSA-N 429.903 4.192 0 50 IIAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cccnc4)cc3n2)cc1OC 1071137 LEISFURDIKCWTM-UHFFFAOYSA-N 443.385 4.080 0 50 IIAA CCc1cccc(CC)c1NC(=O)CN(C)S(=O)(=O)c1cc(Cl)ccc1Cl 1113221 AZCWRRISKKNYOV-UHFFFAOYSA-N 429.369 4.377 0 50 IIAA Cc1ccc(C)c(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2Cc2ccco2)c1 1462806 KMSCHDSDMUEMEU-NRFANRHFSA-N 433.533 4.428 0 50 IIAA Cc1ccccc1OCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 1772541 FBSISLIHMBUZMW-UHFFFAOYSA-N 431.539 4.050 0 50 IIAA COc1ccc(CN2CCC[C@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)cc1 11818093 KTOHRJCMWLSQBX-XMMPIXPASA-N 435.612 4.032 0 50 IIAA COc1cccc(-c2nn(-c3ccccc3)cc2CN2CCC[C@H](CN3CCCC3=O)C2)c1 11955783 VNDCFUXOEGBJQM-NRFANRHFSA-N 444.579 4.382 0 50 IIAA O=C(Nc1ccc(-c2cccc(F)c2)cc1)[C@@H]1CCCN(C(=O)c2n[nH]c3c2CCC3)C1 12317164 UWKILJSSXXRZEH-GOSISDBHSA-N 432.499 4.195 0 50 IIAA CCOC(=O)C[C@@H](NS(=O)(=O)c1cc(Cl)ccc1OCC)c1ccc(C)cc1 12412247 FVZZPFOWKUJYKC-QGZVFWFLSA-N 425.934 4.020 0 50 IIAA CCN(Cc1cc(OC)c2c(c1)OCO2)C[C@H]1CCCN(CCc2cccc(F)c2)C1 12477996 JKYBSNOPMCAQQC-HXUWFJFHSA-N 428.548 4.340 0 50 IIAA CC(C)Cc1ccc(CN2CCC[C@H](NC(=O)C3CCN(Cc4ccco4)CC3)C2)cc1 12709368 OASDVEJSQHPPBF-VWLOTQADSA-N 437.628 4.471 0 50 IIAA COc1ccc(Cl)cc1CN1CCN(C(=O)Nc2ccc(Br)cc2)CC1 13324468 HAERCAMUPDWSGF-UHFFFAOYSA-N 438.753 4.461 0 50 IIAA Cc1ccc(-n2cc(CN3CCN(c4nonc4C)CC3)c(-c3cccc(C)c3)n2)cc1 14951072 WAZXEDORDMHBHZ-UHFFFAOYSA-N 428.540 4.170 0 50 IIAA O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Cl)c(Cl)c1)N1CCCN1[C@@H]2c1ccc(Cl)cc1 19171589 KAKFADBDXSIQQW-KSZLIROESA-N 436.726 4.182 0 50 IIAA OCC[C@@H]1CN(Cc2cnc(-c3cccc4ccccc34)nc2)CCN1C1CCCCC1 19790228 LDTYNCRAEFZYDJ-XMMPIXPASA-N 430.596 4.498 0 50 IIAA COc1ccc(NC(=O)N2CCN(c3cc(Nc4ccc(C)cc4)nc(C)n3)CC2)cc1 21795314 AVQUWUFXKRSJIX-UHFFFAOYSA-N 432.528 4.200 0 50 IIAA Cc1ccc(CN2CC[C@H](N3CCN([C@@H]4CCc5ccccc5C4)CC3)CCC2=O)cc1 23366928 HHGBPIQJSZROKZ-KAYWLYCHSA-N 431.624 4.051 0 50 IIAA COc1cccc(CN(C)N2C(=O)[C@@](CCN(C)C)(c3ccccc3)c3ccccc32)c1 71767364 UMHDBQCLOXQIBK-MHZLTWQESA-N 429.564 4.327 0 50 IIAA O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 247952100 TYHWLDHUYDJYAF-CZYKHXBRSA-N 444.874 4.331 0 50 IIAA O=C(NC[C@@H](O)c1ccc(-c2ccccc2)cc1)NC[C@H]1CCN(Cc2ccccc2)C1 792226505 QZKWDTQQYNMKRA-ATIYNZHBSA-N 429.564 4.208 0 50 IIAA CC1(C)CCc2cc(CC(=O)NC3CCN(C(=O)c4cc5ccccc5[nH]4)CC3)ccc2O1 888105479 CFYYPVPNSNWMGP-UHFFFAOYSA-N 445.563 4.235 0 50 IIAA COc1ccc(Cc2nc(-c3nc[nH]c4nccc3-4)n(Cc3ccc(C)cc3)n2)cc1F 1875348682 YXPCCILBFNZKPY-UHFFFAOYSA-N 428.471 4.263 0 50 IIAA Cc1cc2c(C(=O)N[C@H]3CCN(C(=O)c4ccnc(F)c4Cl)[C@@H](C)C3)cccc2o1 1875382986 ANURWHMSCLWWCA-JSGCOSHPSA-N 429.879 4.352 0 50 IIAA Cc1ncc2c(n1)CC[C@@H](NC(=O)c1cc(-c3ccccc3)nc3onc(C4CC4)c13)C2 2325708733 PGEVZHSGLSKVJK-GOSISDBHSA-N 425.492 4.153 0 50 IIAA COc1cc(NC(=O)c2cccc(COCC(F)(F)C(F)F)c2)cc(OC)c1OC 656114 IGOXCTAIYFGNIA-UHFFFAOYSA-N 431.382 4.382 0 50 IIAA Cc1ccc(CN(c2ccc(C(=O)Nc3ccc(F)cc3F)cc2)S(C)(=O)=O)cc1 1112376 ASIYUPULQWMPOP-UHFFFAOYSA-N 430.476 4.492 0 50 IIAA Cn1cnnc1Sc1ccc(CN2CCC[C@H](CCC(=O)Nc3ccccc3F)C2)o1 12025736 HPGIZFUCPYSYTM-MRXNPFEDSA-N 443.548 4.329 0 50 IIAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(Cc2cnn(C(C)C)c2)CC1 12210092 JVYJHTYGNYPTIP-UHFFFAOYSA-N 437.548 4.150 0 50 IIAA Cc1nccn1CCCNCc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn12 12445355 LUYTVNZUKNVGRH-UHFFFAOYSA-N 442.995 4.079 0 50 IIAA CCOC(=O)c1ccc(NC(=O)CSc2nnc(CC3CCCCC3)n2CC)cc1 17097172 BIDLPWDTLARLBP-UHFFFAOYSA-N 430.574 4.328 0 50 IIAA COc1cc(-c2ccc(Cl)cn2)cc2c1OCCN(Cc1cccn1-c1ncccn1)C2 55053084 TVUCRMOZAGCOGX-UHFFFAOYSA-N 447.926 4.386 0 50 IIAA O=C(N[C@@H]1CCCN(c2cc(-c3ccc(F)cc3)n[nH]2)C1)c1ccccc1Br 169775328 GYDGIYLCJABCCK-MRXNPFEDSA-N 443.320 4.377 0 50 IIAA CCCCON1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 216088328 CYWXKNWKAUSELR-KUGABMNMSA-N 441.953 4.165 0 50 IIAA CO[C@@H]1CCN(C(=O)CCCOc2ccc(Cl)cc2)[C@@H](CNC(=O)OC(C)(C)C)C1 225571002 ABYALJYYJUYGSX-IEBWSBKVSA-N 440.968 4.030 0 50 IIAA Cc1cccc(OCCCC(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2c2cccnc2)c1 225738377 HUGDMSKWILVWSP-JOCHJYFZSA-N 439.556 4.370 0 50 IIAA Cc1nc2ccccn2c(=O)c1CCSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C 253400399 CNBZRWFZHNCHGR-UHFFFAOYSA-N 433.581 4.431 0 50 IIAA NC[C@@H](CC(=O)Nc1ccc2nc(C(F)F)[nH]c2c1)c1ccc(Br)s1 2325860968 AKCDCWMQUVRZKJ-MRVPVSSYSA-N 429.290 4.396 0 50 IIAA COc1cc(C(=O)N=[S@@](C)(=O)C2CCN(C(=O)[C@H](C)C(C)(C)C)CC2)ccc1Cl 2332238762 KMSGGOOBJDEONF-MMEWPQADSA-N 443.009 4.260 0 50 IIAA O=C(NC1CCCCC1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 1069810 UNEXBJQURORPOU-RDTXWAMCSA-N 436.434 4.335 0 50 IIAA COc1ccc(CCCc2nnc(SCC(=O)Nc3cc(F)ccc3C)n2C)cc1C 1119777 NSSCQPDRVGJOHD-UHFFFAOYSA-N 442.560 4.486 0 50 IIAA CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCCSc2ccccc2)cc1 2932310 JCEHZIJUJXXQEG-UHFFFAOYSA-N 440.590 4.175 0 50 IIAA CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c(OCC)c1 14009044 PVMQPMSYPSCSFQ-NDENLUEZSA-N 440.521 4.467 0 50 IIAA Cc1cccc(-n2ncc3c2CCC[C@@H]3NC(=O)c2ccc(N3CCOCC3)cc2)c1C 15073133 VNTFTMOQDDDETP-QHCPKHFHSA-N 430.552 4.133 0 50 IIAA Cn1ccnc1[C@@H]1CCCCN1C(=O)CCN1Cc2ccccc2O[C@@H](c2ccccc2)C1 104432678 YODDBIWSIATSSP-UKILVPOCSA-N 444.579 4.500 0 50 IIAA O=C(OCc1ccccc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 239090938 HMFCJTKNQLOPIX-ZBWQPJPKSA-N 437.923 4.026 0 50 IIAA Cc1cccc(CC2CN(C(=O)NCc3ccc(N(C)C(=O)c4ccncc4)cc3)C2)c1 752989560 XWOYQEDAXBFCGD-UHFFFAOYSA-N 428.536 4.051 0 50 IIAA CCOc1ccc2ccccc2c1CN1CCO[C@H](CO)[C@H]1c1ccc(OC)c(OC)c1 1529188793 DCHCGZQPKTWGRW-CLJLJLNGSA-N 437.536 4.190 0 50 IIAA COc1cc(F)c(F)cc1-n1nc(C[C@H]2C[C@H]3CC[C@H]2C3)nc1-c1nnn2ccccc12 2325839979 KWBVIIMOLQBKBD-SOUVJXGZSA-N 436.466 4.243 0 50 IIAA C[C@H](C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)c1cccc(C(=O)c2ccccc2)c1 2325869496 QIIJRXNDTPSCJH-BXKMTCNYSA-N 440.499 4.315 0 50 IIAA CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)s1 801978 OITDWBKRWVXCHH-UHFFFAOYSA-N 434.550 4.350 0 50 IIAA COc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1 1067562 CLUNVEUJPBUQTO-UHFFFAOYSA-N 431.517 4.434 0 50 IIAA CCOc1ccc(N2C(=O)N(c3ccc(Cl)c(Cl)c3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1 1077084 YHAYBJSGETZUHA-ROUUACIJSA-N 441.336 4.004 0 50 IIAA CCOC(=O)c1c(NC(=O)CCSc2nnc3ccccn23)sc2c1CC[C@H](C)C2 1130286 KDLADXTWQPPPKR-ZDUSSCGKSA-N 444.582 4.213 0 50 IIAA O=C([C@@H](Cc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O)N1CCCCC1 1175096 USKNHKLUQGTQSV-LJQANCHMSA-N 431.319 4.213 0 50 IIAA O=c1[nH]c(O)nnc1SCCOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 1748576 MOAJAEWNNQVGMT-UHFFFAOYSA-N 437.519 4.309 0 50 IIAA O=C(N[C@H](Cc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12)OCc1ccccc1 2860278 DHTUZTGXFGOMQL-RUZDIDTESA-N 441.531 4.364 0 50 IIAA Cc1ccc(-c2cccc(C(=O)N3CCOc4ccc([C@@](C)(O)CN(C)C)cc4C3)c2)o1 12055026 NCRSKQSEBLGLLC-SANMLTNESA-N 434.536 4.059 0 50 IIAA CCOc1ccc2nc(N3CCC(C(=O)N[C@@H](CC)c4ccncc4)CC3)nc(C)c2c1 12157176 FSLJVAYSVBNKFQ-QFIPXVFZSA-N 433.556 4.216 0 50 IIAA O=C(C(=O)N1CCN(c2ccccc2)CC1)c1cn(Cc2ccccc2F)c2ccccc12 12376693 QRYYLIIXVACBKC-UHFFFAOYSA-N 441.506 4.360 0 50 IIAA CCOc1cc(/C=C2/N=C(c3ccco3)OC2=O)ccc1OC(=O)c1ccc(OC)cc1 15821683 IEMZCOYTXVFYIJ-QGOAFFKASA-N 433.416 4.251 0 50 IIAA Cc1nc(N2CCCC2)cc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)n1 67601743 VEXPTFCGTYTSPW-UHFFFAOYSA-N 427.552 4.015 0 50 IIAA CC(C)(C)OC(=O)N[C@](C)(C(=O)Nc1ccc(O[C@@H]2CCOC2)cc1)c1ccccc1 170614959 MRIIVWCRATZRMC-YKSBVNFPSA-N 426.513 4.233 0 50 IIAA Cc1ccc(C(=O)NCC(=O)N2CCO[C@@H](c3cc(F)c(Cl)cc3Cl)C2)cc1C 170622777 PERGALOWTOESGO-LJQANCHMSA-N 439.314 4.079 0 50 IIAA COc1ccc(C2(C(=O)NC[C@@H](O)c3ccc(-c4ccccc4)cc3)CCOCC2)cc1 768562956 YBMPORUVOIFRSC-RUZDIDTESA-N 431.532 4.260 0 50 IIAA CN(Cc1cccc(O)c1)C(=O)c1cc(S(=O)(=O)Nc2ccccc2)ccc1Cl 1445638644 UJRHXBMEINSUMU-UHFFFAOYSA-N 430.913 4.119 0 50 IIAA Cc1cc2ncn(C[C@@H](O)CNC(=O)Nc3nc(-c4cccc(F)c4)cs3)c2cc1C 1875253129 RFODRIAPLJYZAY-KRWDZBQOSA-N 439.516 4.098 0 50 IIAA CN(Cc1cccc(NC(=O)[C@@H]2Cc3cccc(Cl)c3C(=O)O2)c1)Cc1cscn1 1875344879 NYRYUPQGHSSILI-IBGZPJMESA-N 441.940 4.149 0 50 IIAA Cc1ccc(C)c(C(=O)N2CC[C@H]([C@H]3CCCN(C(=O)c4cccc5oc(O)nc45)C3)C2)c1 1875361736 ZUWYILYFXMREIQ-OALUTQOASA-N 447.535 4.165 0 50 IIAA CCOC(=O)c1c(NC(=O)CSc2ncn(-c3ccccc3)n2)sc2c1CCCC2 665945 YKKKFKVKGKKODR-UHFFFAOYSA-N 442.566 4.115 0 50 IIAA Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(C)c2C)cc1 683449 ZXDDVXJNIQFAPY-UHFFFAOYSA-N 436.577 4.484 0 50 IIAA CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCc2ccccc2Cl)cc1 1118350 NCQJFPAYHBJLPN-UHFFFAOYSA-N 428.941 4.236 0 50 IIAA CCCN(CCC)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1OC 1118558 MAOFYXUMPLXMCO-UHFFFAOYSA-N 425.554 4.135 0 50 IIAA CN(Cc1cccc(C(F)(F)F)c1)C(=O)c1cn(Cc2ccc(F)cc2Cl)nn1 11874358 BHHVBYAJNYQKJC-UHFFFAOYSA-N 426.801 4.410 0 50 IIAA COCCN1CCC(CN(Cc2ccncc2)Cc2[nH]c3ccc(OC)cc3c2C)CC1 11937572 IXXJOTOMUIWBEM-UHFFFAOYSA-N 436.600 4.241 0 50 IIAA O=C(NC[C@@H](c1ccc(F)cc1)N1CCCCC1)c1cn(Cc2ccc(Cl)cc2)nn1 12057742 AXZSQEPUJYOBBA-QFIPXVFZSA-N 441.938 4.076 0 50 IIAA CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCOc1ccccc1-c1ccccc1 12364222 IAQQPKKCHJCVJZ-VWLOTQADSA-N 441.531 4.077 0 50 IIAA biogenic,in-vitro Cc1nn(CCCC(=O)Nc2ccc(F)c(Cl)c2)c(C)c1I 12372181 XAZGBHVTNCTENT-UHFFFAOYSA-N 435.668 4.316 0 50 IIAA O=C(c1cccc2ccccc12)[C@@H]1CCCN(C(=O)c2cccc(N3CCNC3=O)c2)C1 12459681 DSZIVKHBSWEICZ-HXUWFJFHSA-N 427.504 4.105 0 50 IIAA CC(=O)c1ccccc1-c1ccc2c(c1)C[C@H](CNC(=O)CCc1ccc3c(c1)OCO3)O2 14991204 UBPSPARKMIHSDU-OAQYLSRUSA-N 443.499 4.337 0 50 IIAA Oc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cnc(N3CCOCC3)s2)c1 20598799 PODISRKATPIDHF-DEOSSOPVSA-N 446.576 4.314 0 50 IIAA Cc1ccccc1N1CCN([C@H]2CCCN(C(=O)CCc3ccc(F)c(F)c3)C2)CC1 55089462 BYHFTQHGXYDQSF-NRFANRHFSA-N 427.539 4.019 0 50 IIAA O=C(OCC(=O)c1cccc2ccccc12)c1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1 100353750 JAPZSVDDRVUXPS-DHIUTWEWSA-N 439.467 4.335 0 50 IIAA CCN(CC)S(=O)(=O)c1cc(NCc2c[nH]nc2-c2ccc(OC)cc2)ccc1C 170619344 NLBHNGZIPRCERR-UHFFFAOYSA-N 428.558 4.036 0 50 IIAA CC(C)(C)OC(=O)N1CC[C@H](NC(=O)c2ccc(Br)cc2F)C(C)(C)C1 225759886 IZZHJVQKNSFJCZ-HNNXBMFYSA-N 429.330 4.354 0 50 IIAA COc1ccc(C(C)(C)C)cc1NC(=O)[C@H](CCSC)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 242242298 XTQTULDZLOPODU-LMMKCTJWSA-N 446.613 4.228 0 50 IIAA O=C(Nc1cnc2c(F)cccc2c1)C(=O)NC(Cc1ccccc1)Cc1ccccc1 1875300215 ROEIPKLBGWVQSN-UHFFFAOYSA-N 427.479 4.283 0 50 IIAA O=C(Nc1ccccc1-n1cccn1)C(=O)NC1(Cc2ccc(Cl)cc2Cl)CCC1 2325820322 OECRZLJWPCMXCL-UHFFFAOYSA-N 443.334 4.399 0 50 IIAA O=S(=O)(Nc1ccc(-n2ccc(O)n2)cc1)c1ccc(OCc2ccccc2)c(F)c1 2325841228 JOKNUKPNOJKTEA-UHFFFAOYSA-N 439.468 4.097 0 50 IIAA C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2cccc(Br)c2)cc1 654476 QRROZHPFPJTGBN-AWEZNQCLSA-N 437.359 4.265 0 50 IIAA CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1ccccc1O 1075598 YBUJZTABYBQXDI-UHFFFAOYSA-N 433.331 4.164 0 50 IIAA O=C(CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)Oc1ccccc1Cl 1142304 AVKCMKOIFUDMPG-MXXWWZHRSA-N 443.886 4.138 0 50 IIAA Cc1cc(C(=O)N(C)[C@H](Cc2ccccc2)C2CCN(C[C@@H]3CC=CCC3)CC2)n(C)n1 11782993 AYSSXVPSIPTJDW-ILBGXUMGSA-N 434.628 4.480 0 50 IIAA CC(C)Cn1cc(C(=O)N[C@@H](C)c2ccccc2Cl)c(=O)c(C(=O)N2CCCCC2)c1 11788662 PJDFSRTWRROSLE-KRWDZBQOSA-N 443.975 4.275 0 50 IIAA O=C(CSc1ccccn1)NCCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1 14976927 NKHMEJBDRALYFK-JOCHJYFZSA-N 437.540 4.065 0 50 IIAA Cc1cccc(N2C(=O)C[C@H](N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)c1 100051387 JFBDIJNKUFHCEH-VWLOTQADSA-N 439.559 4.034 0 50 IIAA CCOc1cccc(N2C(=O)C[C@@H](N3CCC(c4nc5ccccc5s4)CC3)C2=O)c1 100150527 MYAKKSBTMLHVKS-HXUWFJFHSA-N 435.549 4.207 0 50 IIAA Cc1ccc(NC(=O)C(=O)[C@@H](C(=O)c2ccccc2)[C@@H]2OC(=O)c3ccccc32)cc1C 100742161 ZWEYTXMYQKBVKO-ZJSXRUAMSA-N 427.456 4.222 0 50 IIAA CCC(CC)C(=O)N1N=C(c2ccccc2NS(C)(=O)=O)C[C@H]1c1ccccc1C 170608974 IKKADAXKAYIWJA-QFIPXVFZSA-N 427.570 4.480 0 50 IIAA CC(C)C[C@@H](NC(=O)CCCCCn1nnc2ccccc2c1=O)c1nc2ccccc2[nH]1 252490269 KNOPQUJAKVPTPZ-JOCHJYFZSA-N 446.555 4.132 0 50 IIAA O=C(C[C@H](Cn1cccc1)c1ccc(Cl)cc1)NCCc1nc(-c2ccccn2)no1 253410363 NGFCDRWSEYLGKU-GOSISDBHSA-N 435.915 4.119 0 50 IIAA O=C(O)[C@@H](CSCc1cccc2cccnc12)NCc1csc(-c2ccccn2)n1 426730787 BJGXWDPWJQAZAJ-LJQANCHMSA-N 436.562 4.230 0 50 IIAA CN(Cc1nc(C(F)(F)F)cs1)C(=O)[C@@H]1CC(c2cccc(Br)c2)=NO1 2325879942 NEIKLXTYZRBSQN-LBPRGKRZSA-N 448.264 4.076 0 50 IIAA COc1ccc(-c2noc(CSc3nnc(-c4c[nH]c5ccccc45)n3C)n2)cc1OC 2881253 MNXKSASFWAQRFD-UHFFFAOYSA-N 448.508 4.323 0 50 IIAA Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C(=O)O)cc2)cc1 3146437 QDQSHWYDGZAZAV-UHFFFAOYSA-N 434.477 4.181 0 50 IIAA Cc1c(C(=O)NC2CCCCCCC2)sc2ncnc(NCCCN3CCCC3=O)c12 12244055 DAZISQHDQDZOSQ-UHFFFAOYSA-N 443.617 4.267 0 50 IIAA COc1ccc(OC)c(CC(=O)N(C)CC2CCN(CCc3ccc(Cl)cc3)CC2)c1 12464226 KVJBNLRYCXPLKF-UHFFFAOYSA-N 445.003 4.313 0 50 IIAA O=C(c1ccco1)N1CCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1 18254360 NJEYJUSQLNNSFM-UHFFFAOYSA-N 433.895 4.404 0 50 IIAA Cn1c(CN2CCN(c3ccccc3NC(=O)c3cccs3)CC2)nc2ccccc21 20428278 BARMHCUDNLIIJR-UHFFFAOYSA-N 431.565 4.209 0 50 IIAA O=C(Cc1ccccc1)N[C@@H](C(Cl)(Cl)Cl)S(=O)(=O)c1ccc(Cl)cc1 109117048 FZSGSERNZKEIGH-OAHLLOKOSA-N 441.163 4.169 0 50 IIAA CCCCOc1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccc(C)cc3)CC2)cc1 169770177 FLXPLVXIUNTLBE-UHFFFAOYSA-N 448.567 4.127 0 50 IIAA COc1ccc([C@@H](C)NC(=O)c2ccc3c(c2)CN(Cc2ccccc2)C(=O)CO3)cc1 263618125 RIYWFZWDLHDQDP-GOSISDBHSA-N 430.504 4.107 0 50 IIAA CC1(C)CN(C(=O)Nc2ccnn2Cc2c(Cl)cccc2Cl)C[C@@]2(CCOC2)O1 432568591 LUUFPYFEFBSXAB-HXUWFJFHSA-N 439.343 4.040 0 50 IIAA O=C(NC[C@@H]1CCCN(C(=O)[C@H]2SCCc3ccccc32)C1)Nc1cccc(F)c1 463537411 LHKOMXZKHDKIIN-KKSFZXQISA-N 427.545 4.216 0 50 IIAA Cc1ncc(C(=O)N[C@@H](CNC(=O)c2ccc(CC3CC3)s2)C2CCCCC2)c(C)n1 2325853278 KGYNAJZIDHUNED-NRFANRHFSA-N 440.613 4.216 0 50 IIAA COc1cccc(NC(=O)CSc2nnc([C@@H](O)c3ccccc3)n2-c2ccccc2)c1 2863035 WSHORYYQENATON-QFIPXVFZSA-N 446.532 4.088 0 50 IIAA Cc1cc(C(=O)N(C)[C@@H](Cc2ccccc2)C2CCN(C[C@@H]3CC=CCC3)CC2)n(C)n1 11782992 AYSSXVPSIPTJDW-NOZRDPDXSA-N 434.628 4.480 0 50 IIAA Cc1ccc(-c2cncnc2[C@H]2CCCN(C(=O)c3cn(C)c4ccccc4c3=O)C2)cc1 11814987 PPJOWYMYVMEPEE-FQEVSTJZSA-N 438.531 4.324 0 50 IIAA CC(C)[C@H](NC(=O)c1ccoc1)c1nnc2n1CCN(Cc1cc3ccccc3s1)CC2 11974943 ZXBNHZAWOPHENP-QFIPXVFZSA-N 449.580 4.271 0 50 IIAA O=C(c1ccccn1)[C@H]1CCCN(Cc2nc(Cc3cccc(C(F)(F)F)c3)no2)C1 12023872 VYCYPOHAAHIFNH-INIZCTEOSA-N 430.430 4.169 0 50 IIAA Cc1ccccc1CCN1CCC(CN(C(=O)CCN2CCCC2=O)C2CCCC2)CC1 12712424 FJNZUUQGKFJUST-UHFFFAOYSA-N 439.644 4.033 0 50 IIAA CC(C)c1cc(CNCc2cc(Cl)ccc2OC[C@H](O)CN2CCCCCC2)on1 14950241 SERCDKFZZQUDLT-HXUWFJFHSA-N 435.996 4.357 0 50 IIAA CN1CCN(Cc2c(Br)cncc2Br)[C@H](c2ccccc2)C1 225418044 BJTLYXPAVSPBDR-KRWDZBQOSA-N 425.168 4.095 0 50 IIAA 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 253499033 BXDDOPIRYWHDEN-NPJXOICZSA-N 432.557 4.032 0 50 IIAA biogenic Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)C3(c4ccccc4Br)CC3)C2)nc1 475255146 SGJXHDAPBPJWPC-INIZCTEOSA-N 442.357 4.061 0 50 IIAA Cc1cn2c(C(=O)Nc3ccc(NC(=O)c4nn(C)c5ccccc45)cc3C)cnc2s1 1875320624 HUIBYZHLWFFZMW-UHFFFAOYSA-N 444.520 4.404 0 50 IIAA Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1cc(Br)ccc1Cl 1158607 NDNBXXNYYHQNNJ-UHFFFAOYSA-N 427.707 4.236 0 50 IIAA O=C(CCCOc1ccccc1)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 9425486 NZGWDIBLZMBNGD-UHFFFAOYSA-N 438.549 4.005 0 50 IIAA COc1ccc(C(=O)NC2CC2)cc1OC1CCN([C@@H](C)Cc2ccccc2F)CC1 12049212 FSGBZIBPXNYPOQ-KRWDZBQOSA-N 426.532 4.201 0 50 IIAA O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3cccn3-c3cccnc3)N3CCC[C@@]123 13595306 FNWFEIKJROTDLD-QXWFJRNPSA-N 432.955 4.464 0 50 IIAA Cn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCc1cccc(C(F)(F)F)c1)C2 14743552 KFVKACNZPZJUPP-SFHVURJKSA-N 434.506 4.102 0 50 IIAA CCN(CC)C(=O)c1sc(NC(=S)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c(C(=O)OC)c1C 19630533 CSJUBGQADWBIBN-VNHYZAJKSA-N 439.647 4.436 0 50 IIAA CC(C)OC(=O)CCC/C=C/C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@H](O)CCc1ccccc1 43772336 GGXICVAJURFBLW-YRYOILBQSA-N 432.601 4.186 0 50 IIAA in-vitro CCS(=O)(=O)c1ncc(CN2CCC[C@@H]2c2ccccn2)n1CCCc1ccccc1 55100054 OXCAKSIVBVJLKZ-HSZRJFAPSA-N 438.597 4.042 0 50 IIAA COc1ccc([C@H]2Cn3nnc(-c4noc(-c5cc(F)ccc5Cl)n4)c3CO2)cc1 169769055 PDGUOKKPNZFOQY-QGZVFWFLSA-N 427.823 4.068 0 50 IIAA CCN(C(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1)c1ccc2[nH]ccc2c1 170606416 KQHHGXPKYRGRBX-UHFFFAOYSA-N 439.581 4.239 0 50 IIAA Cc1cccc(-c2nc3cc(F)ccc3n2C(C)C)c1NC(=O)[C@@H]1CCS(=O)(=O)C1 170639191 JUELKXHOLNAZSD-OAHLLOKOSA-N 429.517 4.105 0 50 IIAA Cc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)NCC[C@H]3C(=O)Nc4ccccc43)c12 494062373 HKLRVMPJYGBGSL-QGZVFWFLSA-N 433.556 4.474 0 50 IIAA Cc1c(C(=O)Nc2ccccc2)sc2ncn([C@@H](C)C(=O)OCc3ccccc3)c(=O)c12 955588 WZDCSSMRGZLQOF-INIZCTEOSA-N 447.516 4.323 0 50 IIAA CCOc1ccccc1C(=O)NCc1cccc(CNC(=O)c2ccccc2OCC)c1 999458 VSXXAQJRRBCWGP-UHFFFAOYSA-N 432.520 4.344 0 50 IIAA Cn1c(CCc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1F 1130618 VSHRBDJYMRFZAK-UHFFFAOYSA-N 449.349 4.233 0 50 IIAA O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1 1144677 YPCLXHJXTAFVSG-UHFFFAOYSA-N 426.259 4.238 0 50 IIAA CN(Cc1nc2c(s1)CCCC2)C(=O)[C@@H]1CCC(=O)N(CCc2ccc(Cl)cc2)C1 11839989 LDESYPNQGCLJEY-QGZVFWFLSA-N 446.016 4.115 0 50 IIAA CCN(CC)Cc1ccc2c(NC(=O)Cc3cccc(C)c3)c(C(=O)OC)sc2n1 11913118 RXIZIUYQQLFWIB-UHFFFAOYSA-N 425.554 4.414 0 50 IIAA Cc1cccnc1-c1cccc2c1O[C@H](CNC(=O)CCn1c(C)nc3ccccc31)C2 12132136 GEFLORAHRFUSJR-FQEVSTJZSA-N 426.520 4.225 0 50 IIAA O=C(NC[C@@H]1CCC2(CCN(C(=O)/C=C/c3cccc(F)c3F)CC2)O1)C1CCCCC1 12157615 KHSMLGXWYOAHAV-XTXLJPNXSA-N 446.538 4.215 0 50 IIAA O=C(Nc1ccccc1Oc1cccnc1)[C@H]1CCCN(C(=O)Cc2cccc(F)c2)C1 12308282 ZWGDCRYVDUPQKR-IBGZPJMESA-N 433.483 4.433 0 50 IIAA COC(=O)c1cc(C)nc2c1c(=O)nc(SCc1c(F)cccc1Cl)n2C1CC1 12445614 QYLUIYFWWMDXNY-UHFFFAOYSA-N 433.892 4.306 0 50 IIAA CCc1c(C)sc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c1C(=O)NCc1ccccc1 17094952 KFTQTTPLRJRESH-QZTJIDSGSA-N 426.538 4.154 0 50 IIAA COc1cccc(Cn2c(=O)c(CN(C)C[C@@H](O)c3ccccc3)cc3ccc(F)cc32)c1 19798702 VACKITAKGWWKLE-AREMUKBSSA-N 446.522 4.363 0 50 IIAA CCn1nc(C)c(CN(CCN2CCCCC2)C[C@H]2CCCN(C3CCCC3)C2)c1C 20779669 QGQPPCCAXYRVRU-XMMPIXPASA-N 429.697 4.462 0 50 IIAA CCn1nc(C)c(CN2CCC[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c1C 20906333 RVZLDVHIPVOFGG-JOCHJYFZSA-N 449.565 4.325 0 50 IIAA COC(=O)c1sc2nc(CN(C)[C@H]3CCOC3)ccc2c1NC(=O)CC1CCCCC1 64093881 NENQWCLCVJRFCD-KRWDZBQOSA-N 445.585 4.213 0 50 IIAA Cc1cc(C(=O)OCc2nc(-c3cccc(C(F)(F)F)c3)no2)ccc1-n1cncn1 745412439 KDHGSKVORRGGBA-UHFFFAOYSA-N 429.358 4.002 0 50 IIAA C[C@H](NC(=O)c1cc2cc(Br)ccc2[nH]1)c1cccc(N2CCOC2=O)c1 920958500 GYEIIGTUPRINRF-LBPRGKRZSA-N 428.286 4.378 0 50 IIAA CC(=O)Nc1sc(NC(=O)[C@@H]2CCCCN2Cc2cccnc2)nc1-c1ccccc1 1342931801 LIXSEKAFAJWMFD-IBGZPJMESA-N 435.553 4.157 0 50 IIAA COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc(Oc2ccccc2)cc1 640387 QRIYUIRQSMBILD-UHFFFAOYSA-N 440.521 4.055 0 50 IIAA CCOC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 1148505 KPGNJUAQBPFGFU-UHFFFAOYSA-N 441.505 4.008 0 50 IIAA O=C(Nc1cccc(C(=O)N2CCOCC2)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 1148871 WTTVBCHXOHYZTL-UHFFFAOYSA-N 446.347 4.449 0 50 IIAA O=C(Nc1c(C(=O)N2CCN(c3ccccc3F)CC2)oc2ccccc12)c1ccco1 8597948 YYSPWQVLXNKXKR-UHFFFAOYSA-N 433.439 4.380 0 50 IIAA Cc1n[nH]c(C)c1CCC(=O)N1CCC[C@H](CNC(=O)c2ccc(-c3ccccc3)cc2)C1 11956323 DAGMGLWMPMRAAS-OAQYLSRUSA-N 444.579 4.295 0 50 IIAA COc1ccc2ccccc2c1CN1CCOc2ccc(CN3CCC(O)CC3)cc2C1 11977280 NQQCZVJLKFSRIG-UHFFFAOYSA-N 432.564 4.200 0 50 IIAA CN(C)S(=O)(=O)c1cc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c(Cl)cc1Cl 12413980 VQDNVXFHBLIRNO-UHFFFAOYSA-N 445.412 4.190 0 50 IIAA CC[C@H](NC(=O)c1cn(Cc2ccccc2C(F)(F)F)nn1)c1nc2cc(C)ccc2[nH]1 12433958 MIAQDLDTHWYHGA-INIZCTEOSA-N 442.445 4.411 0 50 IIAA COc1cccc2c1OCC(CN1CCC[C@H](C(=O)Nc3cccc(-n4cccn4)c3)C1)=C2 12764395 LMEIHWVCYYNHBX-NRFANRHFSA-N 444.535 4.007 0 50 IIAA COc1ccccc1NC(=O)c1c(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)sc2c1CCC2 19631801 FPZFWZSFRGEOFJ-KBPBESRZSA-N 440.521 4.103 0 50 IIAA Cn1cc(CN2CCC[C@@H]2c2nc3cc(F)ccc3[nH]2)c(-c2ccc3c(c2)OCCO3)n1 20117992 RTIOIJGBDQALHO-HXUWFJFHSA-N 433.487 4.211 0 50 IIAA CCOC(=O)CN[C@@H](c1ccccc1)c1cc(Br)ccc1NC(=O)OCC 36006795 KPHZCCHGIBQUGN-IBGZPJMESA-N 435.318 4.260 0 50 IIAA CCc1ccccc1N1C(=O)C[C@H](SCC(=O)Nc2ccc(Br)cc2)C1=O 101133500 OREPIEQYVQFLCK-KRWDZBQOSA-N 447.354 4.015 0 50 IIAA COC(=O)CSc1cc(C(F)(F)F)nc(-c2ncc(C(F)(F)F)cc2Cl)n1 263640045 UUGPHUUNYMMTSZ-UHFFFAOYSA-N 431.745 4.495 0 50 IIAA O=S(=O)(Nc1c(F)c(F)c(F)c(F)c1F)c1cnc2onc(-c3ccccc3)c2c1 328594493 ODFHIENBEIEPON-UHFFFAOYSA-N 441.337 4.386 0 50 IIAA CCOc1c(F)cccc1C(=O)N[C@H](c1ccccc1)c1cccc(S(C)(=O)=O)c1 443929748 QKVCZKJHZVZFMH-OAQYLSRUSA-N 427.497 4.147 0 50 IIAA Clc1c(I)cc(Br)cc1I 575676786 WINOSSPCPSBARO-UHFFFAOYSA-N 443.247 4.312 0 50 IIAA COC[C@@H](C)n1c(SC[C@@H](O)c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 916983229 MNFLDAPAIQNDKG-FZKQIMNGSA-N 438.471 4.448 0 50 IIAA Cc1sc2nc(-c3cccnc3)nc(N(C)Cc3nc(-c4cccnc4)no3)c2c1C 1875260961 IEFVUGYJGPXJQT-UHFFFAOYSA-N 429.509 4.452 0 50 IIAA O=C(C[C@](O)(c1nc2ccccc2o1)C(F)(F)F)N[C@H](c1ccccc1)[C@H]1CCCO1 1875391780 JCTPJBVVKJBZTG-QFUCXCTJSA-N 434.414 4.004 0 50 IIAA O=S(=O)(NC[C@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21)c1ccccc1 846725 HSUAVFSBJDODNG-INIZCTEOSA-N 449.359 4.441 0 50 IIAA COC(=O)C1=CN(CCc2ccc(OC)cc2)C=C(C(=O)OC)C1c1ccccc1Cl 1117855 YGJMMNQLUNKNSF-UHFFFAOYSA-N 441.911 4.104 0 50 IIAA O=C(CCc1ccccc1)NC(=S)Nc1ccc(I)cc1Cl 1126176 RAIMDYBPDOBYIL-UHFFFAOYSA-N 444.725 4.390 0 50 IIAA Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Br)cc3)C2=O)c1 1139274 QREYJBGTRZQSPM-YBEGLDIGSA-N 431.311 4.433 0 50 IIAA COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)cc1 1170407 XIEMXJUFBIVPAN-UYTMDOHCSA-N 437.495 4.218 0 50 IIAA CCOc1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)cc1 1232188 AOIGZBVDVHSAQW-INIZCTEOSA-N 446.787 4.498 0 50 IIAA CCOC(=O)C1(C[C@@H]2CCCCO2)CCN(C(=O)CCc2c[nH]c3ccccc23)CC1 11662553 SHEZQGLRSXHNGH-FQEVSTJZSA-N 426.557 4.232 0 50 IIAA Cc1cc(-c2nn(-c3ccccc3F)cc2CNCCN2CCCCC2=O)c(C)s1 11844564 DXSWREFTJDXWFB-UHFFFAOYSA-N 426.561 4.459 0 50 IIAA COc1cccc(CC(=O)N2CCC[C@H](c3nc(SCc4ccccn4)ncc3C)C2)c1 11963504 DJYYLQTZTWCDNP-FQEVSTJZSA-N 448.592 4.430 0 50 IIAA CC(=O)Nc1ccc(C(=O)N2CCC[C@H](CCC(=O)Nc3ccc(F)cc3C)C2)cc1 12056805 WCPDIYMYDAMFJD-GOSISDBHSA-N 425.504 4.364 0 50 IIAA COc1ccc(-n2cc(CNCCSc3ncn[nH]3)c(-c3ccccc3Cl)n2)cc1 12090297 HQAPZTLJIBJQKT-UHFFFAOYSA-N 440.960 4.201 0 50 IIAA CCc1c(C(=O)N2CC=C(c3ccccc3)CC2)c(=O)cc(C)n1C[C@@H]1CCCN1CC 12455666 DXABLIDNFTXERN-QHCPKHFHSA-N 433.596 4.133 0 50 IIAA CC(=O)Oc1ccc(NC(=O)CSCc2c(Cl)cccc2Cl)c(C(=O)O)c1 13941658 RXAFFADGUIXTDH-UHFFFAOYSA-N 428.293 4.489 0 50 IIAA CC(C)CN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(CCc1ccccc1)CC2 14534058 ZNJIVXWGYSVQNZ-UHFFFAOYSA-N 448.611 4.012 0 50 IIAA CC(C)CN1C[C@@H](C(=O)NC2CCCCC2)C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C1 14752442 BMDUGRASFCCZRE-FCHUYYIVSA-N 425.617 4.157 0 50 IIAA CN(Cc1nccs1)[C@H]1CCc2c(sc3ncn(CCc4ccccc4)c(=O)c23)C1 14952493 ZWPBMABSLDQRMC-KRWDZBQOSA-N 436.606 4.147 0 50 IIAA C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@@H]([C@@]1(O)C(=O)Nc3ccccc31)C2=O 39262259 ANRFRODGBYZULY-AAEUGVGCSA-N 437.580 4.025 0 50 IIAA CCOc1cc(/C=N/NC(=O)[C@H]2CC2(c2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1O 39707689 BVDZFZOTUNDRNW-RHKYMZEHSA-N 445.475 4.155 0 50 IIAA Cc1ccc2c(c1)CN(CC(=O)N[C@H](C)c1c(C)nn(C)c1C)C[C@H](c1ccsc1)O2 104293898 IVACZMZUGLULSF-OPAMFIHVSA-N 438.597 4.220 0 50 IIAA Cc1ccccc1CN1CCN(Cc2ccc(CN3CCCCC3)s2)C[C@H]1CCO 104347176 BNNPAQPZBNUIOJ-HSZRJFAPSA-N 427.658 4.111 0 50 IIAA CC(=O)N1CCC2(CC1)CC(=O)c1ccc3c(c1O2)[C@H](c1cccc(Cl)c1)CC(=O)O3 253399992 DNQJTNCUYYQGQG-SFHVURJKSA-N 439.895 4.127 0 50 IIAA biogenic CN(C)C(=O)c1cccc(Cn2c(=O)c(C(F)(F)F)nc3ccc(C(F)(F)F)cc32)c1 253417972 NYFPEBIZGFNSIK-UHFFFAOYSA-N 443.347 4.184 0 50 IIAA COc1ccc2c(c1)c(C(=O)N[C@H]1COC[C@@H]1Cc1ccnc3ccccc13)c(C)n2C 1615963290 ATJBQYZDMIWLAN-MBSDFSHPSA-N 429.520 4.031 0 50 IIAA O=C(c1ccncc1)N1CC[C@@H](N=c2[nH]cnc3cc(-c4ccc(Cl)cc4)sc23)C1 1875261890 AQBVHJLXAZRYES-QGZVFWFLSA-N 435.940 4.155 0 50 IIAA CC1=C(C(=O)Nc2cc(C)ccc2C)[C@@H](c2ccccc2Br)NC(=S)N1 1147082 DNVPBVYYKRBIHJ-GOSISDBHSA-N 430.371 4.497 0 50 IIAA Cc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(F)cc2)C3=O)cc1 1172109 CVVPCGCNKLUVMW-OAHLLOKOSA-N 431.419 4.363 0 50 IIAA Cn1nc(C(F)(F)F)c(Cl)c1C(=O)NCCCn1nc(C(F)(F)F)cc1C1CC1 2778351 ADYPYZGBSXVTHK-UHFFFAOYSA-N 443.779 4.005 0 50 IIAA COc1ccc(CSCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 2858403 QGIQTOZCQCYOJH-UHFFFAOYSA-N 448.610 4.132 0 50 IIAA COc1cc(C(=O)N2CCN(C3CCC(c4ccccc4)CC3)CC2)cc(OC)c1OC 9849717 KPNFGZVXORFWLB-UHFFFAOYSA-N 438.568 4.197 0 50 IIAA CCc1ccc(CN2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)cc1 11817687 YHPZQUVOXGJHRF-UHFFFAOYSA-N 432.524 4.264 0 50 IIAA CCn1cc(CN2CCC3(CC2)C[C@H]3C(=O)NCC2(c3ccccc3)CCCC2)c(C)n1 11910867 XFHNBPSMKVDRNU-DEOSSOPVSA-N 434.628 4.442 0 50 IIAA CC(C)Cn1c(CNC(=O)CSc2ccccn2)nnc1SCc1ccccc1F 12244185 ZAEFCYCYDBUYHT-UHFFFAOYSA-N 445.589 4.169 0 50 IIAA O=C(O)c1ccccc1S[C@@H]1CC(=O)N(c2ccccc2SC(F)(F)F)C1=O 19789578 QUYKHLNQUPLJIY-CQSZACIVSA-N 427.425 4.421 0 50 IIAA O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC1CCCCC1 21297754 MRFLBISPKPBCRU-QFIPXVFZSA-N 437.492 4.244 0 50 IIAA CCN1CCC[C@@H](N2CCC(Oc3cc(Cl)ccc3C(=O)N3CCCCC3)CC2)C1 23359879 UUSXBMHOJNAKPE-HXUWFJFHSA-N 434.024 4.294 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c2cccc(Cl)c2)cc1 101865515 DRHJAIPDJZRXDE-FIKGOQFSSA-N 432.973 4.149 0 50 IIAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 137510169 JQUZKCPXNCFLNV-RBZQAINGSA-N 444.487 4.063 0 50 IIAA CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2sc3c(c2C(=O)NC2CC2)CC[C@@H](C)C3)C1 239403227 RQOCKONQWNUXKZ-ZTFRIQLXSA-N 430.570 4.151 0 50 IIAA CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1CC[C@H]2NC(=O)c1cc(C2CC2)nc(C(F)(F)F)c1 1875329629 APBKEUFHEBADJD-BZUAXINKSA-N 439.478 4.496 0 50 IIAA Cc1nc2nc(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)cc(C(C)(C)C)n2n1 2325822789 PHFYJARZCNFTFC-UHFFFAOYSA-N 427.936 4.067 0 50 IIAA COc1cccc2c1C1(CCN(C(=O)c3cnc(C)nc3-c3ccccc3)CC1)OCC2 2356164860 JOVVDWWSBKSZAG-UHFFFAOYSA-N 429.520 4.165 0 50 IIAA CC1=NN(C(=O)c2ccc(COc3ccc(Br)cc3)o2)[C@@](O)(C(F)(F)F)C1 653258 OPLXCSDAUOZKDF-INIZCTEOSA-N 447.207 4.094 0 50 IIAA O=C(NN1C(=O)c2ccccc2N[C@@H]1c1cccc(O)c1)c1ccc(Br)cc1 1070694 QGLWOTAFDMAYHM-IBGZPJMESA-N 438.281 4.066 0 50 IIAA Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)C(Cl)(Cl)Cl)cc2)CC1 1128470 KTFYKSMICALBQD-UHFFFAOYSA-N 440.758 4.266 0 50 IIAA CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1)c1cc(C(F)(F)F)ccc1Cl 1140280 UHEICXNXUDTOHE-UHFFFAOYSA-N 441.258 4.417 0 50 IIAA Cc1ccc(S(=O)(=O)n2nc(-c3ccc(Cl)cc3)nc2NCc2ccco2)cc1 2854647 GFNMXLIBIOXXNH-UHFFFAOYSA-N 428.901 4.349 0 50 IIAA COc1ccccc1-c1cc(C(=O)N(C)[C@H]2CCCN(CCCc3ccccc3)C2)[nH]n1 11819276 GCZVFIPZEJTYAZ-NRFANRHFSA-N 432.568 4.255 0 50 IIAA CCc1c(C(=O)NCc2cccc(C(F)(F)F)c2)c(=O)cc(C)n1C[C@@H]1CCCN1CC 11869832 LYXZHQZLVYVMHV-IBGZPJMESA-N 449.517 4.152 0 50 IIAA CN1CCC[C@H](CN(C)C(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)C1 12594674 YOVWNJUSEWGOPL-DEOSSOPVSA-N 449.639 4.186 0 50 IIAA CCc1nn2c(ncc3c(=O)n(-c4ccc5c(c4)OCCO5)ccc32)c1-c1ccc(F)cc1 19821379 CNMGQWAXRZESAT-UHFFFAOYSA-N 442.450 4.173 0 50 IIAA CC(C)c1cccc(C(C)C)c1N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F 67800030 PWGGFUKSXFQZJB-UHFFFAOYSA-N 441.415 4.439 0 50 IIAA CC(C)(C)OC(=O)N1CCN(C(=O)CCCc2ccccn2)[C@@H](c2cccc(F)c2)C1 225718641 JVAVVIAPCNKTKB-OAQYLSRUSA-N 427.520 4.364 0 50 IIAA CC[C@@H]1CCc2c(sc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)c2C(=O)N2CCCCC2)C1 239433373 XPAPAWNMHPOEEQ-IXDOHACOSA-N 444.597 4.495 0 50 IIAA Cc1cc2n(n1)[C@H](C(F)(F)F)CCN2S(=O)(=O)Cc1ccccc1C(F)(F)F 253429969 VZKFZUQSHJTSFC-ZDUSSCGKSA-N 427.370 4.054 0 50 IIAA COc1ccc(-c2ccc3c(c2)C[C@H](CNC(=O)c2ccc(-c4ccco4)cc2)O3)nn1 299775311 BEPPNMNLUOBPLY-HXUWFJFHSA-N 427.460 4.146 0 50 IIAA O=C(N[C@@H]1CCc2nnc(-c3ccc(F)cc3)n2C1)N[C@@H]1C[C@H]1c1ccc2ccccc2c1 438299642 CTESSCYQEZTAEZ-XPWALMASSA-N 441.510 4.408 0 50 IIAA CC(=O)N1CCc2c(NC(=O)c3cc(-c4ccccc4F)nc4onc(C)c34)cccc21 2325739106 DKFWVMMILGMACG-UHFFFAOYSA-N 430.439 4.499 0 50 IIAA CCOc1ccc([C@H](NCC(=O)Nc2ccc(Br)cn2)C(F)(F)F)cc1 2325826860 OTLVZQAUWDZFSK-INIZCTEOSA-N 432.240 4.075 0 50 IIAA C[C@@H](C(=O)Nc1nc(-c2ccc(F)cc2)cs1)N1CCO[C@@]2(CCc3ccccc32)C1 2325829698 QBKXVZQOZTUMBZ-FYSMJZIKSA-N 437.540 4.450 0 50 IIAA Cc1ccc(OCn2ccc(C(=O)Nc3ccc(I)cc3)n2)c(C)c1 2796278 DNSNLYYZZNGDGP-UHFFFAOYSA-N 447.276 4.393 0 50 IIAA COC(=O)c1sc2ncn3nc(Cn4c5c(c6ccccc64)CCCC5)nc3c2c1C 2798944 GKGLUGPRCFQZAI-UHFFFAOYSA-N 431.521 4.316 0 50 IIAA COCc1c(C(=O)NCCc2ccccc2)cnn1-c1nccc(-c2cc(C)sc2C)n1 12451947 FRGYCYMQUYXGJZ-UHFFFAOYSA-N 447.564 4.127 0 50 IIAA COc1cc(CN(Cc2cccnc2)C(=O)c2ccc(C)s2)ccc1O[C@@H]1CCOC1 12453514 LUZYQPSPOQLUFB-HXUWFJFHSA-N 438.549 4.470 0 50 IIAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nc3c(=O)[nH]cnc32)cc1 12462121 UVAPBMOKYLJOGU-UHFFFAOYSA-N 433.537 4.271 0 50 IIAA biogenic,in-vitro COc1ccc(-c2nc(CN3CCC(C(=O)N4CCCCC4)CC3)c(C)o2)c(C)c1C 12596276 WBKJTUMSTAJTQY-UHFFFAOYSA-N 425.573 4.500 0 50 IIAA O=C1CN(Cc2c[nH]c3ccccc23)C[C@H](OCc2ccccn2)CN1C1CCCCC1 14542241 YYXBEWWLFUGEJK-QHCPKHFHSA-N 432.568 4.125 0 50 IIAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN([C@@H](C)COc3ccccc3)CC2)c1 14960049 KAZUPSLQVNOPLS-FQEVSTJZSA-N 438.568 4.242 0 50 IIAA COc1ccc([C@@H]2c3c(n[nH]c3-c3ccccc3O)C(=O)N2Cc2ccco2)cc1OC 15952678 BLFNRIXYRKQHJE-HSZRJFAPSA-N 431.448 4.138 0 50 IIAA O=C(c1ccc(Cl)cc1)N1CCC(n2cc(-c3nc(-c4ccccc4)no3)nn2)CC1 169777544 WAAJABSUCIMUFT-UHFFFAOYSA-N 434.887 4.126 0 50 IIAA CC[C@]1(C(=O)c2ccc(C)cc2)[C@@H]2c3cc(Br)ccc3OC(=O)[C@]21C(=O)OC 229876665 IWAZIUKVVBHKEO-MTNREXPMSA-N 443.293 4.212 0 50 IIAA CS(=O)(=O)Nc1cccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cccs2)c1 245309465 DIVYBXODGRYVEA-RXVVDRJESA-N 425.535 4.362 0 50 IIAA Cc1cc(OC(=O)[C@H](c2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)ccc1Cl 257371814 FXLOIDRFKSYSIM-RCXABDAMSA-N 447.918 4.348 0 50 IIAA COc1ccc(NC(=O)C[C@H](c2cccc3ccccc23)n2cccc2)cc1-c1nnn[nH]1 263588211 QKUQYJLOZPGJRR-JOCHJYFZSA-N 438.491 4.448 0 50 IIAA CC[C@H](C)n1ncc(C(=O)Nc2cc(NC(=O)CN3CCCC[C@H]3C)ccc2F)c1C 478644317 MHQZKEPRZWJUPG-JKSUJKDBSA-N 429.540 4.367 0 50 IIAA O=C1NCCN(C(=O)c2cc(Br)c3ccccc3c2)[C@@H]1c1ccccc1F 1458248385 WFFFMANTOFVRRK-LJQANCHMSA-N 427.273 4.055 0 50 IIAA O=C1[C@H](N2CCC(c3c[nH]c4ncccc34)CC2)CCN1c1cccc(Br)c1 1875331273 BLXGXIHTFMYBPX-HXUWFJFHSA-N 439.357 4.310 0 50 IIAA O=C(CCc1ccccc1)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)N1[C@H]2Cc1cccc(F)c1 2356159567 HIBAFBROPAJVCA-NJRQHTIISA-N 434.555 4.229 0 50 IIAA CCc1ccc(N2C(=O)C[C@H](N(Cc3ccc(OC)cc3)C(=O)c3ccccc3)C2=O)cc1 1002758 KDWZLNICAXSKEZ-DEOSSOPVSA-N 442.515 4.232 0 50 IIAA CCOc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3C)s2)cc1 1158538 MNKMOSXHFQMUSN-UHFFFAOYSA-N 428.539 4.228 0 50 IIAA CCOC(=O)C1CCN(C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)CC1 1217990 KSWUQCFZSRTXEF-UHFFFAOYSA-N 443.110 4.414 0 50 IIAA COc1cc(C)c(Cl)cc1S(=O)(=O)N1CCN(c2ccc(C)c(Cl)c2)CC1 2857016 QZAUIKYKDFQZSV-UHFFFAOYSA-N 429.369 4.130 0 50 IIAA COc1cccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(C3CCCCC3)C2=O)c1 4195651 ISWBNGXYKQYXGR-OAQYLSRUSA-N 439.487 4.333 0 50 IIAA CCOc1ccccc1N1CCN(Cc2nc(Cc3cccc(C(F)(F)F)c3)no2)CC1 11936891 KGQAVRNLBVQWGW-UHFFFAOYSA-N 446.473 4.400 0 50 IIAA CCOc1ccc(S(=O)(=O)c2nc(-c3ccc(Cl)cc3)oc2N2CCOCC2)cc1 12411948 KYXFQILNYQYUMO-UHFFFAOYSA-N 448.928 4.063 0 50 IIAA CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2cn3ccc(C)cc3n2)CC1 12445039 PXXWESSQXNVAGQ-UHFFFAOYSA-N 433.552 4.451 0 50 IIAA O=C(NCCN1CCOCC1)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 19850850 ORJUKIDTBWDLND-UHFFFAOYSA-N 430.335 4.271 0 50 IIAA Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)N1CCOC[C@@H]1Cc1c[nH]c2ccccc12 225658970 BTOXJSVMXFBZDS-QFIPXVFZSA-N 446.526 4.122 0 50 IIAA O=C(Nc1cnn(-c2ccccc2)c1)[C@@H](c1ccc(Cl)cc1Cl)N1CCOCC1 461975404 XQTQHUSIFZBRGH-HXUWFJFHSA-N 431.323 4.191 0 50 IIAA Cc1oc(CN(C(=O)OCC2c3ccccc3-c3ccccc32)C2CNC2)cc1C(=O)O 958527967 JESNOCCOFAYKBL-UHFFFAOYSA-N 432.476 4.009 0 50 IIAA O=C(O)c1cc2c(s1)C1(CCN(C(=O)c3ccc(OC(F)(F)F)cc3)CC1)OCC2 1857682269 UMQWWOFEVYFXQE-UHFFFAOYSA-N 441.427 4.049 0 50 IIAA COc1ccc(Br)c([C@H](C(N)=O)N(C)Cc2ccc(SC(F)F)cc2)c1 2325824003 LHTSEMNGXQHQFS-MRXNPFEDSA-N 445.329 4.431 0 50 IIAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccccn4)cc3n2)s1 655560 INAQHXGLJFJAPK-UHFFFAOYSA-N 431.443 4.364 0 50 IIAA COc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1Cl 829755 UXOGVTWRFBJQCW-UHFFFAOYSA-N 448.903 4.322 0 50 IIAA O=S(=O)(c1cccc(-c2nnc(-c3ccc(Br)cc3)o2)c1)N1CCCCC1 854179 UTJFESLXFZHWOD-UHFFFAOYSA-N 448.342 4.341 0 50 IIAA COc1ccc(N(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 1220819 QYTZMNXYENHLRM-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA CN(CCCC(=O)Nc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1 2690152 LMEPAVHAWHCBIK-UHFFFAOYSA-N 445.766 4.142 0 50 IIAA Cc1oc2ncnc(N3CCCCC3)c2c1C(=O)N1CCN(c2cccc(Cl)c2)CC1 8596958 DCISRDCQAOQKQJ-UHFFFAOYSA-N 439.947 4.137 0 50 IIAA CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3cccs3)[C@@H](c3ccccc3F)C2)cc1 9392145 AEARWLUTUOZVDZ-LJQANCHMSA-N 443.525 4.250 0 50 IIAA CCCC(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)N(CCC)CCC)cc2)c1 9971366 WECKSASVNOZNSC-UHFFFAOYSA-N 445.585 4.488 0 50 IIAA COCCC(=O)Nc1cc(C(=O)N(C)Cc2ccco2)cc2nc(-c3ccccc3)n(C)c12 11785776 RXXZPRREHWZRBC-UHFFFAOYSA-N 446.507 4.081 0 50 IIAA CCn1cc(CN2CCC3(CC2)C[C@@H]3C(=O)NCC2(c3ccccc3)CCCC2)c(C)n1 11910866 XFHNBPSMKVDRNU-XMMPIXPASA-N 434.628 4.442 0 50 IIAA COc1ccc2cc(C(=O)[C@H]3CCCN(C(=O)c4cc5nc(C)cc(C)n5n4)C3)ccc2c1 11933560 LIVFAXOZFUTTDH-NRFANRHFSA-N 442.519 4.243 0 50 IIAA Cc1nccn1CC[C@H](NCc1cn(C)nc1-c1ccc2c(c1)OCCO2)c1ccccc1 12430995 QEQRHYPYIGEALF-QHCPKHFHSA-N 443.551 4.284 0 50 IIAA COc1ccc(-n2cccc2/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1 16115145 VERWEBZLEDZJBI-STZFKDTASA-N 447.516 4.469 0 50 IIAA C/C=C(\C)C(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C 85989506 UFUVJROSOIXJGR-YXOZBRPMSA-N 428.481 4.472 0 50 IIAA biogenic,in-vitro COc1ccc(C)cc1[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)c1ccc(Br)cc1 109880890 ZKWTUIDOCNHRCV-BEFAXECRSA-N 445.357 4.248 0 50 IIAA COc1ccccc1[C@H](NC(=O)c1cc(NC(=O)C(C)C)ccc1Cl)c1nccn1C 741521678 AMQONCNESBWLMF-FQEVSTJZSA-N 440.931 4.196 0 50 IIAA CCc1ccc(NC(=O)C[C@@H]2Cn3nc(SCc4ccc(C)cc4)nc3NC2=O)cc1 1848442443 PRPXNYHWZPOXNG-GOSISDBHSA-N 435.553 4.038 0 50 IIAA COc1ccc(NS(=O)(=O)c2ccc(Oc3cc(C)nc(-c4cccnc4)n3)cc2)cc1 1875256717 CMHAJLMWJVZWJZ-UHFFFAOYSA-N 448.504 4.449 0 50 IIAA CCc1c(C(=O)Nc2ccc3oc(=O)n(C)c3c2)cnn1-c1ccc(C(F)(F)F)cc1 1875262535 IGABLDBAWCSMDT-UHFFFAOYSA-N 430.386 4.151 0 50 IIAA CCN(CC)c1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C[C@@H]2CC(=O)NC2=O)cc1 2325738703 DYHIKQOLNJOHEB-MRXNPFEDSA-N 447.457 4.009 0 50 IIAA CCOC(=O)c1c(NS(=O)(=O)c2ccc(Br)cc2)sc2c1CCCC2 1025139 XULLPFXSHNPYND-UHFFFAOYSA-N 444.372 4.367 0 50 IIAA C[C@H](C(=O)N(C)Cc1ccccc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1152675 FUCMGWGFWLQZTG-LJQANCHMSA-N 438.549 4.292 0 50 IIAA O=C(Nc1c(C(=O)NCCc2ccccc2)cnn1-c1ccccc1)c1ccccc1F 1188728 YMXBSPCBJPJQHZ-UHFFFAOYSA-N 428.467 4.236 0 50 IIAA O=C(NC(=S)Nc1ccccc1Br)c1ccc(Cn2cc(Cl)cn2)o1 2801620 YBYOCJSSVPAJNO-UHFFFAOYSA-N 439.722 4.067 0 50 IIAA C[C@@H](NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O)c1ccccc1 2843602 AMZHDWVPKVJXQO-GFCCVEGCSA-N 434.867 4.002 0 50 IIAA CCOC(=O)C1(Cc2ccccc2Cl)CCN(Cc2ccc(OCCO)cc2)CC1 12055119 NPXXSWQVGCHAHD-UHFFFAOYSA-N 431.960 4.099 0 50 IIAA Cn1c(SCCN2CCCCC2)nnc1C1CCN(C/C=C/c2ccccc2)CC1 12203531 SODGHFUMHLKQSN-DHZHZOJOSA-N 425.646 4.286 0 50 IIAA O=C(Nc1ccc(-c2ccn[nH]2)cc1)[C@H]1CCCN(Cc2cc3c(cc2Cl)OCO3)C1 12439119 WCRDEPARLOEUAO-INIZCTEOSA-N 438.915 4.310 0 50 IIAA O=C(N[C@H]1CC[C@@H](C(=O)Nc2nc(CN3CCCCC3)cs2)C1)OCc1ccccc1 170595335 YJDYHHQKPXCARW-MOPGFXCFSA-N 442.585 4.163 0 50 IIAA CN(C)c1ccc(C2=NN(C(=O)CCC(=O)O)[C@H](c3cccc(Br)c3)C2)cc1 170615161 PONBEJXUTVEKLF-IBGZPJMESA-N 444.329 4.058 0 50 IIAA CN[C@@H]1CC[C@@H](C)C[C@@H](OC(=O)C(OCCCO)(c2ccccc2)c2ccccc2)C1 1772491158 IPGKJCQORMTVGZ-AGILITTLSA-N 425.569 4.039 0 50 IIAA Cc1nc2cc(C(=O)N(C)[C@@H]3CCCC[C@@H]3N(C)C3CCN(C)CC3)ccc2n1C1CC1 1875259599 BYVYZDKMHIOXEP-LOSJGSFVSA-N 437.632 4.089 0 50 IIAA C[C@@]1(c2ccc(C(F)(F)F)cc2)NC(=O)N(CC(=O)c2cc3cc(Cl)ccc3[nH]2)C1=O 1875322658 ZVPWSPIOCVGIHK-FQEVSTJZSA-N 449.816 4.490 0 50 IIAA COc1cccc([C@@H](C(=O)O)N(C)C(=O)c2ccc3[nH]c(-c4ccc(F)cc4)nc3c2)c1 2325876972 GEJBJOKOBJPXHD-NRFANRHFSA-N 433.439 4.276 0 50 IIAA Cc1occc1C(=O)N1CCC([S@](C)(=O)=NC(=O)[C@H]2CC[C@@H]2c2ccc(F)cc2)CC1 2332238672 HIQGBUPOFZWYER-ICYRDHFCSA-N 446.544 4.150 0 50 IIAA Cc1nc2ccc(I)cc2c(=O)n1-c1cccc(C(F)(F)F)c1 777925 MZPVIVUTUMSQFY-UHFFFAOYSA-N 430.167 4.318 0 50 IIAA COc1cc(NC(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)c(OC)cc1Cl 851370 LSCGCEQFJXQDNM-QGZVFWFLSA-N 430.888 4.007 0 50 IIAA Cc1cc(Cl)ccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1 1065586 MUQLOPRYOFJFFX-UHFFFAOYSA-N 430.913 4.467 0 50 IIAA C[C@H](NC(=O)c1cc(-c2ccncc2)nc2ccc(Br)cc12)[C@H]1CCCO1 1073668 RVKCASTZCLJKJP-RNODOKPDSA-N 426.314 4.357 0 50 IIAA CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccc(Br)cc2)NC(=S)N1 1154490 KUMZBPPADWVVJY-GOSISDBHSA-N 430.371 4.497 0 50 IIAA CCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cccc(C)c4)cc3n2)cc1 1173580 GZMMDGOPACJTSP-UHFFFAOYSA-N 431.521 4.254 0 50 IIAA C[C@@H](Oc1ccccc1)C(=O)Nc1cc(NC(=O)[C@@H](C)Oc2ccccc2)cc(C(=O)O)c1 9137003 HYIGHJVCCGOPLL-IAGOWNOFSA-N 448.475 4.197 0 50 IIAA CN1CCN(CC(=O)N2c3ccccc3[C@@](C)(c3ccc(Cl)cc3)CC2(C)C)CC1 19708397 YMDSAGGVFVRPDF-RUZDIDTESA-N 426.004 4.409 0 50 IIAA COc1ccc(CN2CCC[C@@H](N3CCN(c4cccc(Cl)c4)CC3)C2)cc1OC 19741333 NUMATXIUOIFOMT-JOCHJYFZSA-N 429.992 4.144 0 50 IIAA O=S(=O)(c1cccc(F)c1)N1N=C(c2ccsc2)C[C@@H]1c1ccc2nccnc2c1 170618922 WIXMMMSHADGXRA-OAQYLSRUSA-N 438.509 4.370 0 50 IIAA O=C1[C@H]2[C@@H](c3ccncc3)N(c3ccccc3)O[C@H]2C(=O)N1c1c(Cl)cccc1Cl 230017061 MYCSDMQSSHIWLC-NLWGTHIKSA-N 440.286 4.440 0 50 IIAA O=C(CCCc1nc(O)c2ccccc2n1)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@H]21 390828803 UMQHKUNKYFBVNO-ZYOGIXFISA-N 446.595 4.080 0 50 IIAA biogenic C[C@@H]1CCCC[C@H]1NC(=S)N[C@H](c1ccc(F)cc1)c1cccc(S(C)(=O)=O)c1 743014859 ZWLUBCIMKJSPJL-IPHXSNPTSA-N 434.602 4.361 0 50 IIAA O=S(=O)(Nc1ccccc1F)c1c[nH]c(-c2nc(-c3ccc4ccccc4n3)no2)c1 1875260189 IVIBFYDARCSRLA-UHFFFAOYSA-N 435.440 4.220 0 50 IIAA Cc1cc(F)c(NC(=O)N[C@@H]2CCN(c3cccc(OC(F)(F)F)c3)C2=O)cc1C 1875301903 VKAXASUBMORXNR-MRXNPFEDSA-N 425.382 4.268 0 50 IIAA CCN(C)c1ccc(-c2nc(-c3cc(OC)c(C)c(OC)c3)n(CC(C)(C)CO)n2)cc1 1875348463 RTTBOQYEMCHQFK-UHFFFAOYSA-N 438.572 4.412 0 50 IIAA O=C(NCc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1 1142826 YCGKGXGYHPGCQI-UHFFFAOYSA-N 445.338 4.180 0 50 IIAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H](C)Sc2ccc(Cl)cc2)cc1 2851319 XQLIOGQKDDTFPF-CQSZACIVSA-N 426.991 4.490 0 50 IIAA Cn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCCOc1ccccc1 2868384 SEAFYINZDIENCI-UHFFFAOYSA-N 437.352 4.223 0 50 IIAA COc1ccc(OC)c(NC(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)c1 2964316 NYOKWRJRCYQABM-UHFFFAOYSA-N 448.585 4.259 0 50 IIAA CC1CCN(C(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)CC1 2979888 XNKRRBQTVGJXPH-UHFFFAOYSA-N 441.380 4.447 0 50 IIAA CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccccc1Br 4620998 BZLYNRGNJOUPDO-UHFFFAOYSA-N 442.342 4.256 0 50 IIAA CCCCn1c(=O)c2oc3ccccc3c2n(CC(=O)Nc2cccc(Cl)c2)c1=O 8589059 JXXGSVPMJBPPPA-UHFFFAOYSA-N 425.872 4.002 0 50 IIAA CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@H](c2cccc(Cl)c2Cl)CC(=O)N1 9560019 YJMXYZPLISFXDN-AWEZNQCLSA-N 434.275 4.343 0 50 IIAA CN(C)c1ccccc1C(=O)NC[C@H]1CCC2(CCN(CCCc3ccccc3)CC2)O1 11840812 OGKUYEVFZAUMTE-HSZRJFAPSA-N 435.612 4.129 0 50 IIAA O=C(CCc1nnc(-c2ccc3c(c2)OCO3)o1)NC(c1ccccc1)c1ccccc1 11874317 RQWZLCPYVOTIEN-UHFFFAOYSA-N 427.460 4.304 0 50 IIAA Cc1c[nH]c(CN(C)C(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)n1 12305273 ZSNIXMOMQTVSHV-UHFFFAOYSA-N 432.568 4.076 0 50 IIAA O=C(NCc1nc2ccccc2s1)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1 12755977 HUXQKOQAGNBTHR-UHFFFAOYSA-N 435.549 4.006 0 50 IIAA CCN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3cc4ccccc4[nH]3)CC2)C1=O 14743882 XIQHEKSHTVVHHL-UHFFFAOYSA-N 430.552 4.029 0 50 IIAA Cc1ccc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3cccc(F)c3)n2)cc1NC(=O)C(C)C 16625643 QFTUPRTWYGUTLL-INIZCTEOSA-N 436.487 4.152 0 50 IIAA COc1ccc(C(=O)[C@@H]2CCCN(Cc3ccc(CN4CCCC4)s3)C2)cc1OC 19112063 OEGNPPGYYNULEU-LJQANCHMSA-N 428.598 4.456 0 50 IIAA CC[C@@H]1CCc2c(sc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)c2C(=O)N2CCCCC2)C1 19641852 XPAPAWNMHPOEEQ-IKGGRYGDSA-N 444.597 4.495 0 50 IIAA CCOc1ccc([C@H]2NC(=O)c3c(COC)cc(C)nc3N2Cc2ccccc2)cc1OC 19874987 TXVIRFZYJSNYNO-DEOSSOPVSA-N 447.535 4.393 0 50 IIAA COc1ccc(F)cc1CN1CCN(c2cc(C)nc3c(-c4ccccc4)cnn23)CC1 54274609 JMSDMVRSBNHQLZ-UHFFFAOYSA-N 431.515 4.175 0 50 IIAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)CN1C(=O)N[C@](C)(c2cc3ccccc3o2)C1=O 230123168 VKBKUVLBIQIYOT-BNOLMAOQSA-N 426.513 4.204 0 50 IIAA CCCCc1cc(=O)oc2c(C)c(O[C@@H](C)C(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)ccc12 238937390 VAXQAZBOHNLPNM-BZSNNMDCSA-N 443.540 4.219 0 50 IIAA biogenic Cc1ccc(C(=O)COc2ccccc2N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1C 239121197 JMNKGSOXWPMTKI-QOOAILMYSA-N 427.500 4.123 0 50 IIAA c1ccc(COCc2nnc(N3CCO[C@@H](c4ccco4)C3)n2Cc2ccccc2)cc1 252490581 KXGNSEIFWYAESW-HSZRJFAPSA-N 430.508 4.214 0 50 IIAA COc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(Cc5ccccc5)CC4)c3CO2)cc1 263618711 VCBUIQADOKGCFC-XMMPIXPASA-N 431.536 4.258 0 50 IIAA CCOC(=O)N1CCC[C@H]([C@H](C)NC(=O)NCc2ccnc(Oc3ccccc3F)c2)C1 787317280 CNFMJLZHIBMUIM-WMZOPIPTSA-N 444.507 4.069 0 50 IIAA COc1ccc(-c2nc(COC(=O)c3ccc4c(c3)NC(=O)C4(C)C)cs2)cc1OC 815408336 FBOMWFKULVWZTQ-UHFFFAOYSA-N 438.505 4.414 0 50 IIAA Cc1cc(-c2nc(C(=O)OCC(=O)Nc3ccccc3C(=O)c3ccccc3)co2)ccn1 1875345005 RULYNOROEFDTJC-UHFFFAOYSA-N 441.443 4.072 0 50 IIAA Cc1ccc(Br)cc1-c1nc([C@@H]2OCCc3ccccc32)nn1CCCO 1875348138 YKDGUSPYZGAHEG-LJQANCHMSA-N 428.330 4.061 0 50 IIAA O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1ccc2c(c1)OCCO2 780123 OBICYOIVZSRBHT-RUZDIDTESA-N 449.890 4.119 0 50 IIAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12 1092968 JLICSMVWCGGRHB-FGEXJBCWSA-N 427.887 4.480 0 50 IIAA biogenic CC1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(Br)cc3)c2)CC1 1165680 VMNXALZJOTWRMB-UHFFFAOYSA-N 437.359 4.122 0 50 IIAA O=S(=O)(c1ccccc1)N(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 1191627 IBMDVGBOARKUQA-UHFFFAOYSA-N 441.452 4.290 0 50 IIAA O=C1c2ccccc2C(=O)N1Cc1nc2ccccc2c(=O)n1-c1ccc2ccccc2c1 1211613 QXWJOTAMJLMBHM-UHFFFAOYSA-N 431.451 4.335 0 50 IIAA Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CN1CCC(C(N)=O)CC1 2297745 HKDKNUHYWORIBE-UHFFFAOYSA-N 447.651 4.294 0 50 IIAA COc1ccc(CN(C)Cc2ccncc2C)cc1OC[C@@H](O)CN1CCCCCCC1 11873660 VDQJDVBCNPTFCJ-DEOSSOPVSA-N 441.616 4.036 0 50 IIAA COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccccc2Sc2ccccc2)cc1 12380939 AEWPZQFXXKRDFJ-MRXNPFEDSA-N 442.562 4.152 0 50 IIAA O=C1NC(=O)/C(=C\c2cc(Cl)c(OCc3ccc(F)cc3)c(Br)c2)N1 13940109 OIFMCNXFVJLZDC-VGOFMYFVSA-N 425.641 4.001 0 50 IIAA COc1ccc(-c2n[nH]cc2CN2CCC[C@@H](C(=O)c3ccc(OC)cc3OC)C2)cc1 15074299 QUSADPXRZUPWIM-GOSISDBHSA-N 435.524 4.197 0 50 IIAA CCn1cc(CN2CCC[C@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c(C)n1 20995049 ORPQESXOMRTGBT-QFIPXVFZSA-N 435.538 4.017 0 50 IIAA CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2c(C)nc3sccn23)CC1 55108747 KXFSMHZWXFVHNK-UHFFFAOYSA-N 427.570 4.101 0 50 IIAA COc1ccc(CCC(=O)N2CCC(Cc3nc(-c4ccc(OC)cc4)no3)CC2)cc1 169754745 UTENXCYTQKKWRI-UHFFFAOYSA-N 435.524 4.168 0 50 IIAA O=C1CC[C@@H](Sc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)C(=O)N1 170596286 RLYUUJMMMPVJJI-OAHLLOKOSA-N 433.320 4.138 0 50 IIAA CCOc1cc(/C=C/C(=O)NCc2noc(-c3ccccc3F)n2)cc(Cl)c1OC 225750318 VQBUHEFVXMHXFJ-CMDGGOBGSA-N 431.851 4.266 0 50 IIAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)c1sc(C)nc1-c1ccccc1 263585547 JXTXUXFIACSZED-LEWJYISDSA-N 427.614 4.472 0 50 IIAA biogenic C[C@]1(C(=O)Nc2n[nH]c(-c3cc4ccccc4o3)n2)CCCN(C(=O)c2ccccc2)C1 485142147 NAACLGWGCBAUOI-DEOSSOPVSA-N 429.480 4.099 0 50 IIAA O=C(c1cccc(CNC(=O)N2C[C@H](c3ccccc3)[C@H]3CCCC[C@@H]32)c1)N1CCOCC1 486778484 RCUUTRQDHPBLGV-SDHSZQHLSA-N 447.579 4.027 0 50 IIAA COc1ccc(Cc2nc(-c3cc4cc(Br)ccc4[nH]c3=O)no2)cc1F 2325863424 JEVCMCNHFHXMSV-UHFFFAOYSA-N 430.233 4.079 0 50 IIAA COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)cc1 738565 SXGUPAZZQBNTTR-UHFFFAOYSA-N 429.520 4.218 0 50 IIAA COc1ccccc1NC(=O)COc1ccccc1/C=C1/N=C(c2ccccc2)OC1=O 1133964 OVNSBFAWWXMURK-HMMYKYKNSA-N 428.444 4.057 0 50 IIAA COc1ccc(-c2n[nH]cc2CN(C)C[C@H]2CCCN(CCc3ccccc3OC)C2)cc1 11819704 LELLUXQOOMUSBO-OAQYLSRUSA-N 448.611 4.480 0 50 IIAA O=C(c1ccccn1)[C@@H]1CCCN(Cc2nc(Cc3cccc(C(F)(F)F)c3)no2)C1 12023863 VYCYPOHAAHIFNH-MRXNPFEDSA-N 430.430 4.169 0 50 IIAA O=C(NC1CCOCC1)c1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1 13684484 SAGZIBJAQGBRQA-UHFFFAOYSA-N 425.492 4.110 0 50 IIAA in-vivo CC(C)CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(CCc2ccccc2)C1 14532868 RERYGOXNBNVVSD-LOSJGSFVSA-N 447.623 4.067 0 50 IIAA COc1ccc(CCN(C)[C@H]2CCCN(Cc3c(C)nn(C(C)C)c3C)C2)cc1OC 19336285 RHRYVKJUMLHBML-QFIPXVFZSA-N 428.621 4.237 0 50 IIAA O=C(Nc1cccc(-n2cccn2)c1)[C@@H]1CCCN(Cc2coc(-c3ccccc3)n2)C1 19850959 YOJVGTGOSXBKJP-HXUWFJFHSA-N 427.508 4.378 0 50 IIAA CCOC(=O)c1cccnc1N1CCC[C@@H](CCC(=O)Nc2ccc(OC)cc2C)C1 20917121 MXJZZQMQWBWSQZ-SFHVURJKSA-N 425.529 4.211 0 50 IIAA O=C(c1nc2sccn2c1CN1CCC[C@H](OCc2ccccc2)C1)N1CCCCC1 55152970 DOAKDXDAZRZUGQ-FQEVSTJZSA-N 438.597 4.203 0 50 IIAA CSc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c2ccc(C)cc2)cc1 101427692 GRJPOTCYEIKZDS-SPEDKVCISA-N 444.622 4.217 0 50 IIAA O=C(COc1ccc2ccc(=O)oc2c1)NCc1cccc(NC(=O)Nc2ccccc2)c1 116648306 YBPQJCKDGQMQOI-UHFFFAOYSA-N 443.459 4.132 0 50 IIAA CCO[C@@H]1C[C@@](NC(=O)OC(C)(C)C)(C(=O)NCCc2csc(C(C)C)n2)C1(C)C 170602217 QXGQKIUQUDPVSY-OPAMFIHVSA-N 439.622 4.024 0 50 IIAA Cc1cccc(OCCCC(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2c2cccnc2)c1 225738392 HUGDMSKWILVWSP-QFIPXVFZSA-N 439.556 4.370 0 50 IIAA O=C(NC[C@H]1CC[C@H](C(=O)Oc2ccc3ccc(=O)oc3c2)CC1)OCc1ccccc1 238901053 KRBGBZCKRIMCBX-IRJFHVNHSA-N 435.476 4.431 0 50 IIAA biogenic O=C(COc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1)c1ccc(Cl)cc1 239159574 MJNZJDDNBFFZJA-AEZRXPCCSA-N 433.891 4.159 0 50 IIAA Cc1ccc(C(=O)[C@H](C)Oc2ccccc2N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 239247984 XUPKFTWUFMXJGS-NRRSDGFOSA-N 427.500 4.203 0 50 IIAA O=C(C[C@H](c1ccsc1)n1cccc1)Nc1ccc(N2CCCCS2(=O)=O)cc1 263587014 BBWZFMARYQAOSG-HXUWFJFHSA-N 429.567 4.098 0 50 IIAA CCOc1cc(NC2CCN(C(=O)c3nc(-c4ccccc4)oc3C3CC3)CC2)ncn1 1320280379 SMMVHMXLDLIWKE-UHFFFAOYSA-N 433.512 4.124 0 50 IIAA Cc1nn(C)c2nc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4)cs3)cc(O)c12 1875262212 YZAZLGAQVPFGRA-UHFFFAOYSA-N 433.415 4.377 0 50 IIAA CCc1nnc([C@H]2Cc3ccccc3CN2C[C@@H](O)Cc2ccccc2C(F)(F)F)o1 1875264993 MAOQUBFYIIZSHQ-AZUAARDMSA-N 431.458 4.354 0 50 IIAA Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N[C@H](Cc2cccs2)C(=O)O)cc1 2325877380 PXRCQCQEOHLLQP-OAQYLSRUSA-N 449.507 4.474 0 50 IIAA O=S(=O)(Nc1ccccc1)c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1 1076864 QYSHRONIRWYQQN-UHFFFAOYSA-N 438.530 4.441 0 50 IIAA CCOc1ccc(NC(=O)CN(c2ccc(CC)cc2)S(=O)(=O)c2ccccc2)cc1 1112498 AZMFIMRUXNHLNE-UHFFFAOYSA-N 438.549 4.482 0 50 IIAA CCCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=C3SCCC(=O)N32)cc1OCC 2486126 NEIARCXQCBSCFZ-FQEVSTJZSA-N 432.542 4.087 0 50 IIAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cccnc4)c3N2)cc1OC 9411163 JWRGWIDJVMEGML-MAUKXSAKSA-N 447.417 4.208 0 50 IIAA COc1cc(NS(=O)(=O)c2ccc(Cl)cc2)c(OC)cc1NC(=O)c1ccccc1 9635851 RVFXUZRQABSKON-UHFFFAOYSA-N 446.912 4.410 0 50 IIAA C[C@H](Cc1cccc(C(F)(F)F)c1)N1CCC(n2cc(C(=O)N3CCCCC3)nn2)CC1 11871232 PSHFFPVEDLNDEU-QGZVFWFLSA-N 449.521 4.191 0 50 IIAA COc1ccccc1CN1CCC2(CC[C@@H](CNC(=O)c3ccccc3SC)O2)CC1 12135730 JPOGQAHAXWRWQI-FQEVSTJZSA-N 440.609 4.361 0 50 IIAA c1ccc2c(c1)CC(N1CCC(CN(Cc3cccc4nonc34)C[C@@H]3CCCO3)CC1)C2 15062094 UWTGDAOLJXFMFN-VWLOTQADSA-N 446.595 4.083 0 50 IIAA C[C@@H]1CCc2c(sc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)c2C(=O)NCc2ccco2)C1 19636272 OCUXDLNCESLBAS-KBMXLJTQSA-N 442.537 4.001 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c2cccc(C)c2C)cc1 101700587 CPPQNQSFBPIAQW-ONTIZHBOSA-N 426.582 4.112 0 50 IIAA COc1ccc(-c2cc(N3CCC[C@H](NC(=O)c4cc(Cl)ccc4F)C3)[nH]n2)cc1 169775350 ZOEZXDNVOVRWAR-INIZCTEOSA-N 428.895 4.277 0 50 IIAA Cc1ccccc1C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1ccsc1 170618394 STMVHACYKFMHDW-OAQYLSRUSA-N 439.562 4.420 0 50 IIAA O=C(O)CCC(=O)N1N=C(c2cccc(Br)c2)C[C@@H]1/C=C/c1ccccc1 170618420 UWUFDEJOHKUBSY-BBVFFXRHSA-N 427.298 4.332 0 50 IIAA COc1ccccc1C1=NN(C(=O)c2ccccc2)[C@@H](c2ccccc2NS(C)(=O)=O)C1 252478368 AKKWZHTWSANSGX-JOCHJYFZSA-N 449.532 4.058 0 50 IIAA O=C(c1ccc(-n2ccc(C(F)(F)F)n2)cc1)N1CCC([C@@H](O)c2ccccc2)CC1 919964561 ZPZRVQXCOTWHJZ-NRFANRHFSA-N 429.442 4.477 0 50 IIAA COC(=O)c1cccc(C(=O)N(CC[C@@H](O)c2ccccc2)Cc2ccccc2)c1OC 1875343707 RSIOLSFSCOSQEY-HSZRJFAPSA-N 433.504 4.248 0 50 IIAA CC[C@@]1(C(=O)c2ccccc2)[C@H](c2ccc(Br)cc2)C1(C(=O)OC)C(=O)OC 1065371 CSUOQOAYHSWOFO-UWJYYQICSA-N 445.309 4.158 0 50 IIAA COc1ccccc1C(=O)NC(=O)Nc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1 1428773 VNSJCEMYKKKQKI-UHFFFAOYSA-N 434.349 4.272 0 50 IIAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cccnc4)cc3N2)cc1OC 2883033 SBDVEJFMVSHQPB-KDOFPFPSSA-N 447.417 4.208 0 50 IIAA Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(I)cc2)CC1 2999362 CLEWZRMVMLAYMV-UHFFFAOYSA-N 448.304 4.091 0 50 IIAA CC1(C)CC(NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)O)CC(C)(C)N1 8926481 VEIUFOGBXIUEAX-HDJSHQJTSA-N 432.564 4.020 0 50 IIAA COc1cc(CN2CCC3(CC2)C[C@@H]3C(=O)NCCC2=CCCCC2)cc(OC)c1OC 11968890 WAYDJJCZVZWVHC-OAQYLSRUSA-N 442.600 4.321 0 50 IIAA O=C(NCCc1ccccc1)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccncc2)C1 14532966 MVPXUHDYVJPBLF-BJKOFHAPSA-N 447.554 4.097 0 50 IIAA CCOC(=O)C[C@H]1COCCN1Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1 20600935 LJSLJWXOUIVRDP-NRFANRHFSA-N 435.524 4.033 0 50 IIAA Cc1c(Cl)cccc1NC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1 239439207 ZOVOOTFNMXVFPY-NGRIMYGSSA-N 432.907 4.458 0 50 IIAA COc1cccc([C@@]2(C)NC(=O)N(CN3CCc4sccc4[C@H]3c3ccccc3)C2=O)c1 257364951 JVCDVTVGSYREQG-RCZVLFRGSA-N 447.560 4.129 0 50 IIAA COc1cccc(CNCCN2CCC[C@H](c3ccccc3)C2)c1OCCCn1ccnc1 952976476 FRJGRKHLUXVMGA-VWLOTQADSA-N 448.611 4.330 0 50 IIAA Cc1nnnn1/C(=C\c1cccc(F)c1)C(=O)OCc1ccc(C(=O)c2ccccc2)cc1 1875252078 ZQBRPSQTMXWYSX-HAHDFKILSA-N 442.450 4.093 0 50 IIAA COc1ccc([C@H](NC(=O)N[C@@H](c2ccc(Cl)cc2)c2nccn2C)C(F)F)cc1 1875336254 AWBYXIJJFUOXIU-ROUUACIJSA-N 434.874 4.477 0 50 IIAA COc1ccc(NC(=O)c2cnn3cc(C)cnc23)cc1OCc1ccc2ccccc2n1 1875387502 LJWQJDPXEMMWIF-UHFFFAOYSA-N 439.475 4.426 0 50 IIAA CC(CN1CCC(c2ccccc2CO)CC1)CN1CCC(c2ccccc2CO)CC1 2325749074 AHTVYZKCVKIMRI-UHFFFAOYSA-N 436.640 4.366 0 50 IIAA Cc1nc(SC(F)F)nc(O)c1CCC(=O)NCc1noc(-c2ccccc2)c1C 2325818869 AWMWJWMSMDQPNE-UHFFFAOYSA-N 434.468 4.018 0 50 IIAA Cn1ncc(C(=O)N[C@@H]2C[C@@]23CCc2cc(Br)ccc23)c1Cc1ccccc1 2325840454 AVQIQAUGMPKWNZ-FYYLOGMGSA-N 436.353 4.160 0 50 IIAA C[C@@H](Oc1ccc(I)cc1)C(=O)Nc1ccccc1Br 668503 YWFDUTRKTGPBKH-SNVBAGLBSA-N 446.082 4.460 0 50 IIAA COc1ccc([C@H]2c3cc(OC)c(OC)cc3CC(=O)N2c2ccc(C(=O)O)cc2)cc1 716662 SVSLGDPKEWSYGI-DEOSSOPVSA-N 433.460 4.089 0 50 IIAA biogenic Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cccc(Br)c3)C2=O)c1 1053344 RAFQJIRZBYLWEL-YBEGLDIGSA-N 431.311 4.433 0 50 IIAA CCc1ccccc1N(CC(=O)Nc1cccc(C(C)=O)c1)S(=O)(=O)c1ccccc1 1115585 PHXJVAOLROOURN-UHFFFAOYSA-N 436.533 4.286 0 50 IIAA Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1C 1118246 BYHRODAOVLUXPR-UHFFFAOYSA-N 436.577 4.396 0 50 IIAA COc1cc(CN(C2=NS(=O)(=O)c3ccccc32)c2ccc(Cl)cc2)ccc1O 1143348 LLBKFKPRFUQJRF-UHFFFAOYSA-N 428.897 4.210 0 50 IIAA CCc1ccccc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1 1167071 GUTCWBISDAJYRX-UHFFFAOYSA-N 438.549 4.400 0 50 IIAA COc1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)cc1 1446587 SHOXLNCYUCNMQA-MRXNPFEDSA-N 446.787 4.416 0 50 IIAA Cc1cc(C)n(Cc2cccc(-c3nnc(S)n3-c3cnn(Cc4ccccc4)c3)c2)n1 2808572 ASDAOMKNSSHKFN-UHFFFAOYSA-N 441.564 4.329 0 50 IIAA CCCOc1ccccc1[C@H]1NC(=O)NC(C)=C1C(=O)OCCSc1ccccc1 6500923 YQBHFWOPJBVCNU-OAQYLSRUSA-N 426.538 4.439 0 50 IIAA COc1cccc(CNc2ncnc3sc(C(=O)NCCC(C)C)c(C)c23)c1OC 12054355 RLOJUYFMKNJBAG-UHFFFAOYSA-N 428.558 4.405 0 50 IIAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)N(C)[C@H](C)c2ccon2)c1 12074652 SALFAKUFGNXYCV-QGZVFWFLSA-N 427.545 4.302 0 50 IIAA Cc1c(C(=O)N(C)CCc2ccccn2)sc2ncnc(NC[C@H]3C[C@@H]4C=C[C@H]3C4)c12 12243086 KINRNOFGNWPQGG-FGTMMUONSA-N 433.581 4.334 0 50 IIAA CSc1ncccc1C(=O)N1CCC(CCC(=O)NCc2cccc(Cl)c2)CC1 12441000 NGBWFTHPTGIIPN-UHFFFAOYSA-N 431.989 4.406 0 50 IIAA O=C([C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(CCc2ccccc2)C1)N1CCCC1 14535502 BMXGUWXBURXBKF-JYFHCDHNSA-N 432.608 4.357 0 50 IIAA Nc1nc(N)c2c(OCC3CCN(Cc4c(Cl)cccc4Cl)CC3)cccc2n1 118210078 MNLHFGXIUJNDAF-UHFFFAOYSA-N 432.355 4.392 0 50 IIAA COc1ccc(-c2cc(N3CCC[C@@H](NC(=O)c4ccc(F)cc4Cl)C3)[nH]n2)cc1 169755688 QVIAMZHOLDSRQV-MRXNPFEDSA-N 428.895 4.277 0 50 IIAA CCCC(=O)Nc1ccc(Cl)c(NC(=O)N[C@@](C)(CC(=O)OC)c2ccncc2)c1 225611722 GWGZKDJIWKKSQH-NRFANRHFSA-N 432.908 4.074 0 50 IIAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)c2C(=O)NC2CC2)C1 239038893 FDEITCCIELITLU-FVQBIDKESA-N 444.597 4.397 0 50 IIAA COc1cc(C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@@]3(C)C[C@@H](O)[C@@H]2C(C)C)cc(OC)c1OC 254485298 PIQUYFLQHCNSEL-RJCPUKHMSA-N 448.556 4.159 0 50 IIAA Cc1ccc(-c2ccc(C(=O)N3CCC4(CC3)C[C@@H]4C(=O)NCCc3ccccn3)cc2)o1 299761378 VVQSUDMFVKSASI-HSZRJFAPSA-N 443.547 4.251 0 50 IIAA CC(C)(Oc1ccc(F)cc1)C(=O)N[C@H](c1ccccc1)c1cccc(S(C)(=O)=O)c1 443932593 ZNIZBKHLNPIHSQ-JOCHJYFZSA-N 441.524 4.292 0 50 IIAA Cc1ccc(-n2[nH]c(C(=O)N(Cc3ccccc3)C[C@@H](O)c3cccc(C)c3)cc2=O)cc1 769325465 FXPYGCOCFZRRPK-RUZDIDTESA-N 441.531 4.158 0 50 IIAA Cc1nc2c(s1)CCC[C@H]2CNC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 1875262881 BSSUYYNSTLWYNY-INIZCTEOSA-N 431.517 4.102 0 50 IIAA O=C(NCc1cccc(NC(=O)c2ccncc2)c1)NC[C@@H]1[C@@H]2CCc3ccccc3[C@H]21 1875263763 XKRAHENWKNAGNK-RBZQAINGSA-N 426.520 4.109 0 50 IIAA OC1CCN(Cc2ccccc2CNc2nc(-c3ccccn3)nc3sccc23)CC1 1875339321 FFXQMTNLZHBKIO-UHFFFAOYSA-N 431.565 4.322 0 50 IIAA C[C@H](NC(=O)c1ccc(CN2CCc3ccccc32)cc1)c1cccc(NS(C)(=O)=O)c1 2325725851 SHEZLQSDEKERBY-SFHVURJKSA-N 449.576 4.112 0 50 IIAA COc1ccc([C@H](CC(=O)O)NCc2cnn(-c3cccc(F)c3)c2)cc1Br 2325850408 XKRNQLRQFIPEIU-SFHVURJKSA-N 448.292 4.088 0 50 IIAA CN(C)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2Cc2ccco2)cc1 1049803 NHAZLLYVFJZHSQ-UHFFFAOYSA-N 439.566 4.445 0 50 IIAA O=C1[C@H]2C3c4ccccc4C(CO)(c4ccccc43)[C@@H]2C(=O)N1c1cccc2ccccc12 1195005 AWCKCQMBGQNQFE-OKHMJZBSSA-N 431.491 4.383 0 50 IIAA CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3s2)cc1 2705125 GQZQVCHWKSOEGI-UHFFFAOYSA-N 435.596 4.104 0 50 IIAA O=C(O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)cc1 6161607 YLVRQLPKTXYKCY-UHFFFAOYSA-N 430.869 4.091 0 50 IIAA O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(CN2CCCCC2)cc1 10113918 FDCFWUFRCKPAIN-UHFFFAOYSA-N 428.536 4.250 0 50 IIAA C[C@H]1Oc2ccc(-c3csc(NC(=O)COc4ccc(Cl)cc4)n3)cc2NC1=O 11904345 HRHORLXCHCSJSK-LLVKDONJSA-N 429.885 4.200 0 50 IIAA O=C(O)c1ccccc1S[C@H]1CC(=O)N(c2ccc(Cl)c(C(F)(F)F)c2)C1=O 11995072 FCWWGUYLDIXRDR-AWEZNQCLSA-N 429.803 4.481 0 50 IIAA COc1cccc(CNC(=O)CC[C@H]2CCCN(C(=O)c3ccc(CSC)o3)C2)c1 12056175 LAYYTXNPWNEPMN-QGZVFWFLSA-N 430.570 4.100 0 50 IIAA CCc1nc2cc(NC(C)=O)cc(C(=O)NCCc3cccs3)c2n1Cc1cccnc1 12149896 AEYSXCRVMBPEAV-UHFFFAOYSA-N 447.564 4.034 0 50 IIAA COC(=O)Cn1cc(CN[C@@H](C)c2cnn(-c3ccc(OC)cc3)c2C)c2ccccc21 12320118 JDFPWVHGABWCNC-KRWDZBQOSA-N 432.524 4.168 0 50 IIAA COC(=O)c1c(NC(C)=O)c2cc(NCC(C)C)cnc2n1CCc1ccc(OC)cc1 14743095 MPHQKJVPWYAGDX-UHFFFAOYSA-N 438.528 4.101 0 50 IIAA COc1ccccc1CCC(=O)N1CCC(n2c([C@@H]3CCCO3)nc3cccnc32)CC1 14970340 OCDJZWVIDVAMRR-QFIPXVFZSA-N 434.540 4.088 0 50 IIAA CCc1ccc(CN2CCC(Oc3ccc(C(=O)NCCOC)cc3Cl)CC2)cc1 15064675 OEXOIVYMSIPJMW-UHFFFAOYSA-N 430.976 4.322 0 50 IIAA O=C(Nc1ccnn1C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1)c1cccnc1 15068518 GSUGWZBPFXKROE-UHFFFAOYSA-N 429.446 4.386 0 50 IIAA O=C(/C=C/c1ccccc1)N[C@@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl 19911886 ASYCIWWSLUVJPH-PCUGXKRQSA-N 428.772 4.499 0 50 IIAA CN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Br)c3)N2C1=S 22018260 MZZWNOPNFDBNIA-SJLPKXTDSA-N 426.339 4.003 0 50 IIAA COc1cc(OC)cc(C2=NN(C(=O)CCCC(=O)O)[C@H](c3ccc(Cl)cc3)C2)c1 170615616 NHIVESFGPUFBRB-FQEVSTJZSA-N 430.888 4.290 0 50 IIAA CN(C)C(=O)[C@@H]1CSCN1C(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 170620625 PLSPAGHOHLPNGJ-FQEVSTJZSA-N 425.941 4.159 0 50 IIAA Cc1ccc(Cl)cc1NC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239009517 ASYHFXGDDMMZAR-ZQXXAINZSA-N 432.907 4.458 0 50 IIAA O=C(CN1C(=O)[C@H]2[C@@H]3C[C@H](C[C@@H]3c3ccccc3)[C@H]2C1=O)Nc1ccc(Cl)c(Cl)c1 239025402 BNGISYUYHYFLQE-XNPOXNAHSA-N 443.330 4.357 0 50 IIAA O=C(Oc1cccc2cccnc12)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1 245377519 MAPLVLOABLTMIV-AEZRXPCCSA-N 436.467 4.012 0 50 IIAA COc1ccc(-c2csc(-c3c(O)cn(C[C@H]4COc5ccccc5O4)c3N)n2)cc1 409413211 FCQXRNGTYGFKES-INIZCTEOSA-N 435.505 4.415 0 50 IIAA O=C(NC[C@@H]1CCCN(C(=O)[C@@H]2SCCc3ccccc32)C1)Nc1cccc(F)c1 463537408 LHKOMXZKHDKIIN-HRAATJIYSA-N 427.545 4.216 0 50 IIAA CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3nnc(O)c4ccccc34)ccc21 920954615 CGGJPKLNUCCZEB-UHFFFAOYSA-N 440.459 4.259 0 50 IIAA O=C(NCc1cccc(-c2ccsc2)c1)Nc1ccc(S(=O)(=O)NCC2CC2)cc1 1875316256 DOKIJHFQXUUUMK-UHFFFAOYSA-N 441.578 4.425 0 50 IIAA Cc1noc(C(F)F)c1C(=O)NCC[C@H]1CCN(C(=O)c2ccc(F)c3ccccc23)C1 1875326773 JLSKBLZBAKGLTP-AWEZNQCLSA-N 445.441 4.495 0 50 IIAA CC(C)CC(=O)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(C(C)(C)C)s2)cc1F 1875343943 ZCQDVAFMEZLKQI-UHFFFAOYSA-N 440.562 4.288 0 50 IIAA CCOc1c(Br)cc([C@H]2CC(=O)Nc3cc(OC)c(OC)cc32)cc1OC 816201 VWYFMXLXHAECTE-GFCCVEGCSA-N 436.302 4.348 0 50 IIAA O=C(CSc1nnc(-c2cccs2)n1Cc1ccco1)c1ccc2c(c1)OCO2 1058030 JJNFINPBEAOLRX-UHFFFAOYSA-N 425.491 4.352 0 50 IIAA COc1ccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2cccc3ccccc23)c(OC)c1 1177326 KOKPOKHQJCFEMZ-QFIPXVFZSA-N 433.533 4.289 0 50 IIAA Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccccc4C)cc3)CC2)cc1 4122859 XIZBVAXPDNAUGL-UHFFFAOYSA-N 443.547 4.283 0 50 IIAA Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cccnc3)cc2Cl)CC1 9190251 AUEQOOXRUYSNRJ-UHFFFAOYSA-N 434.927 4.258 0 50 IIAA COc1cc2cc(CNCCCN3CCCC3=O)c(-c3cccs3)nc2cc1OC 12283338 OZVPLJSHFGDMPQ-UHFFFAOYSA-N 425.554 4.083 0 50 IIAA Cc1cccc(CNC(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)n1 12297811 PMCQFZYRKUCHSJ-UHFFFAOYSA-N 429.564 4.406 0 50 IIAA COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3ccoc3)c(N3CCCC3)nc2c1 15071293 KTCCBUCIMGFZHZ-QFIPXVFZSA-N 435.524 4.258 0 50 IIAA O=C([C@@H]1C[C@@H]1c1c(F)cccc1F)N(c1ccc(O)cc1)S(=O)(=O)c1ccccc1 170629415 BXQKQMOXZPUSJU-ZWKOTPCHSA-N 429.444 4.196 0 50 IIAA CC(C)C[C@H](C(=O)N[C@@H](c1nc2ccccc2n1C)C(C)C)N1Cc2ccccc2C1=O 252523293 CGUKTVIHRGGZEK-DHIUTWEWSA-N 432.568 4.457 0 50 IIAA 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 1772492764 CCMIOPBUEZFEFX-YTDYNXQNSA-N 444.568 4.354 0 50 IIAA Cc1nc(NC(=O)c2cnn3cccnc23)sc1Cc1ccc(OC(F)(F)F)cc1 1875252218 IYSVWKDHWSZJGB-UHFFFAOYSA-N 433.415 4.236 0 50 IIAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OCC(=O)N[C@H]1CCS(=O)(=O)c2ccc(Cl)cc21 2325739216 UPHBTCQDRGASHN-SKWUIDRYSA-N 427.994 4.152 0 50 IIAA C[C@@H](c1ccccc1)N1C[C@@H](C(=O)N2CC(Cc3cccc(Br)c3)C2)CC1=O 2325819427 DRWQXAGPTDQYDH-JXFKEZNVSA-N 441.369 4.060 0 50 IIAA CCC(CC)COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OC)c(Br)c1 823554 CEMDODFBVVTCOD-QGZVFWFLSA-N 425.323 4.065 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)NC2CC2)c2ccc(Cl)c(C(F)(F)F)c2)cc1 1085974 GPFPIPKDEUPDQJ-UHFFFAOYSA-N 446.878 4.141 0 50 IIAA COc1cc(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c1O 1143601 QJMBVBIJOVYRTF-PXNMLYILSA-N 432.885 4.038 0 50 IIAA COc1ccc(Br)cc1[C@H]1SCCN1S(=O)(=O)c1cccc(C)c1 1194798 ONSKPYHSULWDER-QGZVFWFLSA-N 428.373 4.202 0 50 IIAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(C(=O)CCc2ccncc2)C1 11937507 WIOWKYDNVAWENU-SFHVURJKSA-N 429.948 4.334 0 50 IIAA COc1ccc(-c2ccnc(-n3ncc(C(=O)NCc4ccsc4)c3C3CC3)n2)cc1F 12217742 PRNBGRAWLKQDSU-UHFFFAOYSA-N 449.511 4.346 0 50 IIAA CC[C@H](C)CNc1cnc2c(c1)c(NC(=O)[C@@H](C)CC)c(C(=O)OC)n2C[C@@H]1CCCO1 14746975 WRKNTVLFHOIIKL-BQFCYCMXSA-N 444.576 4.445 0 50 IIAA Cc1ccc(C(=O)NCc2nnc(SCc3ccncc3)n2Cc2ccccc2)s1 14997880 UMARNRXZEAXFQO-UHFFFAOYSA-N 435.578 4.314 0 50 IIAA O=C(c1cc(COc2ccc3ncccc3c2)on1)N(Cc1ccncc1)C[C@H]1CCCO1 15075435 LRNXPWZKQODSMW-OAQYLSRUSA-N 444.491 4.018 0 50 IIAA COc1ccccc1CNC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 16284973 SJNYDHRFLGIFRZ-UHFFFAOYSA-N 438.549 4.351 0 50 IIAA COc1cccc(-c2cn3c(C(=O)N4CCCC[C@H]4CCn4ccnc4)csc3n2)c1 39537854 LDCLAMYKJNGFCZ-SFHVURJKSA-N 435.553 4.353 0 50 IIAA COc1ccc(-c2nc(CN3CCN(Cc4ccc(F)cc4)C(=O)C3)c(C)o2)c(C)c1C 55269630 PALFTOKJTRMQHT-UHFFFAOYSA-N 437.515 4.259 0 50 IIAA Cc1cc(=O)c(C2=Nc3c(C(=O)Nc4ccccc4)cnn3[C@H](c3cccs3)C2)c(O)o1 198413204 OTNFOGWNFFCZEI-KRWDZBQOSA-N 446.488 4.278 0 50 IIAA O=C(Nc1nccn1Cc1ccccc1Cl)c1ccc2c(=O)n3c(nc2c1)CCCCC3 225391200 RRUXLTGJDFCEFA-UHFFFAOYSA-N 447.926 4.273 0 50 IIAA CC(C)[C@@H](NC(=O)c1cc(-c2ccc3c(c2)OCCO3)on1)c1nc(-c2ccccc2)no1 238950199 XAMDZAICJFPMFU-OAQYLSRUSA-N 446.463 4.290 0 50 IIAA CC(C)c1ccc(N2C(=O)N[C@H](CCC(=O)N3CCCC[C@@H]3c3cccnc3)C2=O)cc1 409413895 GBUSOKFZVOAPFK-FGZHOGPDSA-N 434.540 4.164 0 50 IIAA CC(=O)N1C[C@@H](C(=O)Nc2ccc(-c3nc4cc(F)c(F)cc4[nH]3)cc2)Oc2ccccc21 762373851 AXOVZLZYWSEWTK-QFIPXVFZSA-N 448.429 4.261 0 50 IIAA C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)/C=C/c1ccc(OCc2cccnc2)cc1 2325710824 RSPLIKVXQISJDA-DLENHJPASA-N 437.540 4.142 0 50 IIAA COC(=O)c1ccc(F)c(S(=O)(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)c1 2325820315 NXLMDAMRAAJCDX-UHFFFAOYSA-N 446.327 4.363 0 50 IIAA CCNc1oc(-c2ccc(OC)cc2)nc1S(=O)(=O)c1ccc(Br)cc1 1052975 XEEMITAGKWAECL-UHFFFAOYSA-N 437.315 4.377 0 50 IIAA O=C(CNC(=O)c1cccs1)OCc1ccc(C(=O)Oc2ccc(Cl)cc2)cc1 1079334 SSNJIBJJVZRSFL-UHFFFAOYSA-N 429.881 4.094 0 50 IIAA Cc1ccc(C)c(N(CC(=O)Nc2ccc(Br)c(Cl)c2)S(C)(=O)=O)c1 1117939 KZPMSURQZBFWFB-UHFFFAOYSA-N 445.766 4.124 0 50 IIAA COc1cccc(NC(=O)CSc2nnc(COc3ccc(C(C)C)cc3)n2C)c1 1142264 MZOHPYBMIRHKIX-UHFFFAOYSA-N 426.542 4.257 0 50 IIAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(Br)ccc3O)C2=O)cc1 1166513 GRJYMKYERKTYRX-SXGWCWSVSA-N 447.310 4.138 0 50 IIAA Cc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c(C)c1 1904214 LQHQPNGQCHDGPY-UHFFFAOYSA-N 443.525 4.198 0 50 IIAA COC(=O)c1cc(C)sc1NC(=S)Nc1ncn(Cc2ccc(F)cc2Cl)n1 2852326 LWFZTGZNVIJAKK-UHFFFAOYSA-N 439.925 4.084 0 50 IIAA CCOC(=O)[C@H]1CCCN(C2CCN(c3ccc(NC(=O)C4CCCC4)cc3)CC2)C1 12056111 SGVMJEDNIILAKV-FQEVSTJZSA-N 427.589 4.059 0 50 IIAA CCc1c(C(=O)N2CCC(Cc3ccccc3)CC2)c(=O)cc(C)n1CCN1CCCCC1 14885687 ZYUXSUDGVHFAPI-UHFFFAOYSA-N 449.639 4.300 0 50 IIAA O=C(CC[C@@H]1CCCN(Cc2c(F)cccc2Cl)C1)N1CCN(c2ccccn2)CC1 14962540 KWJKRVMUMICEAC-IBGZPJMESA-N 444.982 4.215 0 50 IIAA O=C(c1cn(C2CCN(Cc3ccc(-c4ccccc4Cl)o3)CC2)nn1)N1CCCC1 14989794 FFFLIBORPVIAIL-UHFFFAOYSA-N 439.947 4.265 0 50 IIAA Cc1ccc(C[C@]2(CCC(=O)N3CCC[C@H](c4nc5ccccc5[nH]4)C3)CCC(=O)N2)cc1 20542386 YQWZORYZAVJFGU-KDYSTLNUSA-N 444.579 4.249 0 50 IIAA Cc1n[nH]c(C)c1CCN(C)C(=O)CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1 20864567 RTEDSRZHMRFGLQ-UHFFFAOYSA-N 443.551 4.301 0 50 IIAA O=C(Nc1nc2c(s1)CCCC2)[C@@H](c1ccc(Cl)cc1Cl)N1CCOCC1 438905258 YFGHSJQRHWWZFZ-QGZVFWFLSA-N 426.369 4.341 0 50 IIAA C[C@H](Cn1ncc2ccccc2c1=O)NC(=O)NC[C@H](Cc1ccccc1)c1ccccc1 480003622 YBGNCZNWGALJDK-YKSBVNFPSA-N 440.547 4.111 0 50 IIAA Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)N1CCN(c2cnccn2)CC1 828135277 FPXSOKYENCJQLZ-UHFFFAOYSA-N 428.492 4.073 0 50 IIAA c1ccc(-c2nnn(Cc3ccc(-c4nnc([C@H]5CCOc6ccccc65)o4)cc3)n2)cc1 1322746656 JPUSMFKUBJNOFA-NRFANRHFSA-N 436.475 4.353 0 50 IIAA COc1ccc([C@H](CNc2ncnc3ccc(C(C)C)cc23)N2CCOCC2)cc1OC 1472649729 USXWGDVMGDQZHE-QFIPXVFZSA-N 436.556 4.256 0 50 IIAA COc1cccc(-c2cc(CC3(O)CCN(c4nc(C)nc5sccc45)CC3)on2)c1 1772700352 CFNGMPSZUKODHR-UHFFFAOYSA-N 436.537 4.237 0 50 IIAA Cc1ccc(C[C@@H](NC(=O)c2cc(N3CCNC3=O)ccc2Cl)c2cccnc2)cc1 1875260552 LQUDBMYQOTVTLO-JOCHJYFZSA-N 434.927 4.287 0 50 IIAA C[C@@H]1CCCCN1CCCn1c(-c2ccc(Cl)nc2)nnc1N(C)CC[C@H]1CCCO1 1875334862 IFFFCEVLCWGKRR-UYAOXDASSA-N 447.027 4.263 0 50 IIAA C[C@H]1CCc2c(sc3ncnc(SCC(=O)Nc4ccc5c(c4)OCCO5)c23)C1 912332 GCYGPCZRMLZAJH-LBPRGKRZSA-N 427.551 4.318 0 50 IIAA Cc1cc(C)cc(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c1 1072805 XPMLBSQFYRMKKK-UHFFFAOYSA-N 438.549 4.287 0 50 IIAA Cc1cccc(N(CC(=O)Nc2c(F)cccc2F)S(=O)(=O)c2ccccc2)c1C 1117599 QTHOGPAAWPCNSY-UHFFFAOYSA-N 430.476 4.416 0 50 IIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)c2ccc(Cl)cc2)cc1 1166450 GPDMUUKIHRYMOH-UHFFFAOYSA-N 448.903 4.322 0 50 IIAA COc1ccc(CNCC2CCCCC2)cc1OC[C@@H](O)CN(C)Cc1ccccc1 12193231 MWCNFXZUOKUSNG-DEOSSOPVSA-N 426.601 4.237 0 50 IIAA CCOC(=O)[C@@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2ccc3[nH]cnc3c2)C1 12306580 JMXHMMHHQNNQHH-HSZRJFAPSA-N 425.916 4.245 0 50 IIAA Cc1ccc(C(=O)N[C@@H]2CCCc3c2cnn3-c2cccc(C)c2C)cc1N1CCNC1=O 12707176 QAJGVTXRJCYFKX-OAQYLSRUSA-N 443.551 4.135 0 50 IIAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N3CCC(C)CC3)c21 15000913 ZPTDMLNIXUSRBV-UHFFFAOYSA-N 426.561 4.074 0 50 IIAA CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3OCC)o2)cc1 16448622 VBCMVBLMKHHQTQ-UHFFFAOYSA-N 427.482 4.043 0 50 IIAA Cc1ccc(-n2c(=O)c3c4c(sc3n3c(C)nnc23)CN(Cc2ccccc2)CC4)cc1 19973758 YTSBBTZDWKDDML-UHFFFAOYSA-N 441.560 4.270 0 50 IIAA O[C@@H](COc1ccc2cc(Br)ccc2c1)CN1CCN(c2ccccc2)CC1 20325245 YGOFNQBBGPAPKB-JOCHJYFZSA-N 441.369 4.164 0 50 IIAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2C)CN1Cc1sccc1C 39358115 YMADMWBTHNWQAO-QAPCUYQASA-N 445.972 4.046 0 50 IIAA Cc1cccc(Nc2ccc(N3CCN(C(=O)Nc4ccc(C)c(Cl)c4)CC3)nn2)n1 65364157 RXZRAVCUYAXTKB-UHFFFAOYSA-N 437.935 4.240 0 50 IIAA Cc1ccc(Cl)cc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 101319222 WIPIRCTZLBMGKF-NXQKYAITSA-N 434.923 4.005 0 50 IIAA CCOC(=O)[C@H]1CCN(C(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)c2ccccc21 170602918 LFTHRTDHJPFARS-IBGZPJMESA-N 433.483 4.197 0 50 IIAA COc1ccc([C@@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C(C)C)cc1OC 253414220 WUUARYRCZUTHBL-QHCPKHFHSA-N 445.519 4.440 0 50 IIAA biogenic Cn1c(O)nc2ncc(-c3cccc(C(=O)Nc4cccc(OC(F)(F)F)c4)c3)cc21 475233362 NBWMGDZZHFSFET-UHFFFAOYSA-N 428.370 4.492 0 50 IIAA O=C1/C(=C/N[C@@H](c2ccccc2)c2ccncc2)c2ccccc2C(=O)N1c1ccccn1 917055080 SKSPWYRIWBLCHF-YFORGORKSA-N 432.483 4.384 0 50 IIAA CC(=O)Nc1ccc(-c2cs/c(=N\c3ccccc3)n2CCOC[C@H]2CCOC2)cc1 1875257181 ZLEKLSSHXCHELK-BOKVAXDPSA-N 437.565 4.461 0 50 IIAA COc1ccc(C(=O)N2CCC3(CCC(NC(=O)c4ccc(Cl)c(F)c4)CC3)C2)cn1 1875326757 UAKJQQFQALLIPJ-UHFFFAOYSA-N 445.922 4.088 0 50 IIAA CC1(C)Cc2nc3sc4c(SCC(=O)NCc5ccco5)ncnc4c3cc2CO1 1069913 JJYUYDOGIPUCJH-UHFFFAOYSA-N 440.550 4.092 0 50 IIAA O[C@H](COc1ccc2c(c1)CCC2)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 1153402 ZPOCRGWTEAMRMZ-MHZLTWQESA-N 442.603 4.322 0 50 IIAA COC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc4ccccc4c3)o2)cc1 1167632 MULPCFAZFJFYIN-UHFFFAOYSA-N 449.488 4.319 0 50 IIAA Cc1ccccc1-c1ccc(CN2CCC[C@@H](n3cc(C(=O)N4CCCC4)nn3)C2)cc1 12212436 SDSAAMPKFKMNHO-HSZRJFAPSA-N 429.568 4.327 0 50 IIAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3cccc(Cl)c3F)CC2)[C@H]1OC 12213836 MMGYSJSXPGESPK-YADHBBJMSA-N 444.934 4.249 0 50 IIAA CC(=O)Nc1ccc2nc(NC(=S)NC(=O)c3ccc(OCC(C)C)cc3)sc2c1 12382360 GSFJJWSVRJAPKL-UHFFFAOYSA-N 442.566 4.416 0 50 IIAA COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3cnc(SC)nc3)C2)cc1Cl 12469772 SGNWCUTZCOMSND-HNNXBMFYSA-N 434.993 4.491 0 50 IIAA COc1ccc(CNCc2cc(F)ccc2F)cc1OC[C@@H](O)CN1CCCCCCC1 12764263 ORZREBNLGNCKCQ-QFIPXVFZSA-N 448.554 4.269 0 50 IIAA O=C(Nc1ccc2c(c1)CCC2)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2 13882266 NAQIGFCZTPSYQM-BXBLUCELSA-N 441.373 4.464 0 50 IIAA CCOc1cc(/C=N/NC(=O)[C@@H]2CC2(c2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1O 39707687 BVDZFZOTUNDRNW-NTRYICDMSA-N 445.475 4.155 0 50 IIAA Cc1ccc2c(c1Br)C(=O)C(=O)N2CN1CCC(Cc2ccccc2)CC1 55382870 QBLOSCAUAXISJT-UHFFFAOYSA-N 427.342 4.199 0 50 IIAA O=C(Nc1cn[nH]c1)[C@H](NC(=O)[C@@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1)c1ccccc1 477791361 OQYJBAWBSNOQRO-GUDVDZBRSA-N 428.414 4.028 0 50 IIAA C[C@@H](NCc1nc(-c2cc(F)c(F)c(F)c2)no1)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 754321423 VXNLZVUJLLRECJ-OLZOCXBDSA-N 440.466 4.279 0 50 IIAA O=C(OCCc1cc2cc(Cl)cnc2[nH]1)c1cc2cc(Br)ccc2c(=O)o1 1875338579 COQYHCRCPMEYKV-UHFFFAOYSA-N 447.672 4.485 0 50 IIAA COc1c(Br)cccc1CNC(=O)c1cc(-c2c[nH]c3nccc-3c2)ccn1 1875349599 DELYTNQZYXOHME-UHFFFAOYSA-N 437.297 4.278 0 50 IIAA O=C(CSc1nc2ccccc2c(=O)n1CCc1ccccc1)NCc1ccccc1 1135603 UOWUPBVLHXOYFV-UHFFFAOYSA-N 429.545 4.048 0 50 IIAA O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)Nc1ccc(Cl)c(Cl)c1 2887892 BVIMHUZGQGYSHV-UHFFFAOYSA-N 438.296 4.228 0 50 IIAA COc1cc(C)c(CN2CCC3(CC2)C[C@H]3C(=O)NCCc2ccccc2OC)cc1C 11813561 CROYNWPWTJDGQV-QHCPKHFHSA-N 436.596 4.282 0 50 IIAA COc1ccccc1-n1cc(CN2CCC[C@@](CO)(Cc3cccc(Cl)c3)C2)cn1 12759700 ZCDNLBXMJAWGQF-XMMPIXPASA-N 425.960 4.352 0 50 IIAA COc1ccc(Cl)cc1-c1cc(C(=O)N(C)C2CCCCC2)cc(-n2cnnn2)c1 14974377 AJMGSJIOXPYHPY-UHFFFAOYSA-N 425.920 4.396 0 50 IIAA COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1I 16347725 BVRFMLJSFLXUQS-UHFFFAOYSA-N 437.686 4.062 0 50 IIAA Cc1ccn(C[C@@H](C)NC(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)n1 20615885 LRWCONINASSKES-CYBMUJFWSA-N 433.459 4.429 0 50 IIAA CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CCC(=O)CCc1ccccc1 77301611 DKYCMQSMHPIBBZ-VIZYZFHWSA-N 430.585 4.395 0 50 IIAA in-vitro C[C@@H]1CN(CCC(=O)N[C@H](c2ccccn2)C(F)(F)F)Cc2cc(Cl)ccc2O1 104449780 WTQODOYCKGEZHN-BFUOFWGJSA-N 427.854 4.128 0 50 IIAA COCc1nn2c(nnc3c(=O)n([C@@H]4CCC[C@H](C)[C@@H]4C)ccc32)c1-c1ccc(F)cc1 106234353 GUAXNPTVJIEBCT-YZVOILCLSA-N 435.503 4.389 0 50 IIAA CC(=O)Nc1cc(Cl)ccc1NC(=O)c1csc(CCNC(=O)OC(C)(C)C)n1 170610301 AZBJEFUWFVNDKT-UHFFFAOYSA-N 438.937 4.074 0 50 IIAA CCOc1ccccc1N1CCN(S(=O)(=O)c2cc(C(C)C)ccc2OCC)CC1 170623964 UVEFDXLQFLGIDV-UHFFFAOYSA-N 432.586 4.118 0 50 IIAA Cc1ncsc1C(=O)Nc1cc(NC(=O)c2scnc2C)nc(-c2ccccc2)n1 253427035 KQVUMOKWQVBTBU-UHFFFAOYSA-N 436.522 4.178 0 50 IIAA C[C@H](SCCN(C)[C@@H](C)c1cn(-c2ccccc2)nn1)c1cn(-c2ccccc2)nn1 408516884 QBEBMDGJNKEOEX-OALUTQOASA-N 433.585 4.335 0 50 IIAA O=C(Nc1ccc(F)cc1)Nc1cccc2c1CCN(C(=O)c1cc3nn[nH]c3cc1F)C2 781929320 BYCPOVYVJRFLTR-UHFFFAOYSA-N 448.433 4.079 0 50 IIAA CN(C(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1)c1ccc(Br)cc1 1462942377 HEHBDXIFDWQROQ-UHFFFAOYSA-N 437.284 4.243 0 50 IIAA CCN(C)c1nc(-c2ccccc2)nc2c1CCC21CCN(C(=O)c2cccnc2)CC1 1857688624 UBMWOPBNCLIQQR-UHFFFAOYSA-N 427.552 4.115 0 50 IIAA Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2 968276 GXPHKUHSUJUWKP-YADARESESA-N 441.549 4.374 0 50 IIAA biogenic,world CC(C)(C)c1cc(C(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)cc(C(C)(C)C)c1 2890940 GJAITMMANDFLHU-UHFFFAOYSA-N 446.599 4.220 0 50 IIAA COc1cccc(C(=O)N(Cc2cc3cccc(C)c3nc2N(C)C)C[C@H]2CCCO2)c1 11788739 SLDMDTGXTXRIRW-HSZRJFAPSA-N 433.552 4.439 0 50 IIAA COc1ccc(CNCc2cccc(C)c2)cc1OC[C@@H](O)CN1CCCCCCC1 11816594 RQNSCKFGSKBMFW-DEOSSOPVSA-N 426.601 4.299 0 50 IIAA Cc1cccc(C(=O)N(CC2CCN(Cc3ccccc3F)CC2)C[C@H]2CCCO2)n1 12584476 KTFDRRVXGGXCSB-JOCHJYFZSA-N 425.548 4.063 0 50 IIAA CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1ccc(SC)cc1)CC2 14532289 NJQHCCNYFQZJBC-UHFFFAOYSA-N 449.620 4.195 0 50 IIAA CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(C/C=C/c1ccccc1)CC2 14533866 IVWDIIZZZHASCE-XYOKQWHBSA-N 433.552 4.027 0 50 IIAA CN(CCc1ccccn1)C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(F)cc1)N2 22147806 IKGLOPMGYXDTBL-MJGOQNOKSA-N 447.436 4.392 0 50 IIAA Cc1ccc(Cl)cc1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 101319214 WIPIRCTZLBMGKF-RGBOINFLSA-N 434.923 4.005 0 50 IIAA O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1CN1CCC[C@H]1c1nc2ccccc2s1 241135447 JPJLZZSFOAINIP-YADARESESA-N 432.549 4.174 0 50 IIAA COC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@@]12C 257346985 KQUNCCJVTCFGQE-DCLCEHAPSA-N 434.573 4.292 0 50 IIAA Cc1c(C2CC2)nc2ccc(Br)cc2c1C(=O)N[C@@H](C)CO[C@@H]1CCOC1 440874650 XSZXMSBVFXUEMK-BLLLJJGKSA-N 433.346 4.107 0 50 IIAA Cc1nc(C(=O)N2c3ccccc3CC[C@H]2C(=O)Nc2ccccc2)nn1-c1ccccc1 731577904 VUXQSLQHKPGGPB-QHCPKHFHSA-N 437.503 4.176 0 50 IIAA C=CC(=O)N1CCC(C(=O)Nc2cc(-c3ccccc3C)nn2Cc2ccccc2)CC1 1875365640 JKQUTMXOJGGLAF-UHFFFAOYSA-N 428.536 4.270 0 50 IIAA O=C(OC[C@H]1CSc2ccccc2O1)c1cnn(Cc2ccccc2)c1Br 2325875428 RLKMYIVUFCVHQI-HNNXBMFYSA-N 445.338 4.404 0 50 IIAA CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 1058592 ALVRJPBYTVABLL-UHFFFAOYSA-N 434.564 4.010 0 50 IIAA COc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3Cl)CC2)c(C)c1C 1118076 HIWHCOCFSJBOBO-UHFFFAOYSA-N 429.369 4.130 0 50 IIAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3Cl)cc2)cc1 1132847 NGSGRENGIFRNJV-UHFFFAOYSA-N 446.912 4.167 0 50 IIAA COc1ccc(Br)cc1CN1CCC[C@H](C(=O)N(C)Cc2ccccc2)C1 2734747 HSPRQEFFNKFHOP-SFHVURJKSA-N 431.374 4.328 0 50 IIAA Cc1ccccc1NC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)c2ccccc2)c1 3004788 MHAILZNCNLNPNB-UHFFFAOYSA-N 444.487 4.392 0 50 IIAA COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCC(=O)O)cc1 8432385 VUPKWDIIYDMNQQ-SFHVURJKSA-N 431.286 4.000 0 50 IIAA O=C(NC[C@@H]1CCC2(CCN(C(=O)c3cc4ccccc4cn3)CC2)O1)C1CCCCC1 12196474 ZHFUSOBABPBAJC-QFIPXVFZSA-N 435.568 4.085 0 50 IIAA Cc1ccc(C[C@]2(CCC(=O)NCc3cc(C(F)(F)F)ccc3F)CCC(=O)N2)cc1 12217773 KNGIUNZDZQILHA-QFIPXVFZSA-N 436.449 4.441 0 50 IIAA Cc1nn(C)cc1[C@@H](C)NCc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn12 12300862 FMBPQRZSJBQFTJ-MRXNPFEDSA-N 442.995 4.287 0 50 IIAA CCc1noc(C)c1C(=O)N1CCC[C@@H](CNC(=O)c2ccc(-c3ccccc3)cc2)C1 14954291 DQQUUSBPFQBRBH-IBGZPJMESA-N 431.536 4.495 0 50 IIAA CN(Cc1cccs1)C(=O)c1cc(-c2cccc3cccnc23)cc(-n2cnnn2)c1 15008240 DUIWMMNGHRSFOD-UHFFFAOYSA-N 426.505 4.211 0 50 IIAA Cc1cccc(CN2CCN(c3cccc4c3C(=O)N([C@@H](C)c3nccs3)C4=O)CC2)c1 15067900 UIMCTCVJXMENCL-SFHVURJKSA-N 446.576 4.131 0 50 IIAA CCc1c(C)sc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)c1C(=O)Nc1ccccc1OC 19636210 AEBPFNHYDOBBQN-CVEARBPZSA-N 442.537 4.485 0 50 IIAA O=C(Nc1sc2c(c1C(=O)N1CCCCC1)CCCC2)[C@H]1C2CCC(CC2)[C@H]1C(=O)O 19641700 NKEOQCWUXVQESO-QIRNKGDASA-N 444.597 4.329 0 50 IIAA Cc1ccc(C)c(OCn2ccc(C(=O)N3CCN(Cc4ccccc4Cl)CC3)n2)c1 20045150 SDYGKBNOWWYYPL-UHFFFAOYSA-N 438.959 4.148 0 50 IIAA COCO[C@H]1[C@@H](OCOCc2ccccc2)C(C)(C)CCC(=O)[C@]2(O)CC[C@H]1C2(C)C 39013349 HNGHGRSDAYHEDS-PTGPVQHPSA-N 434.573 4.091 0 50 IIAA C[C@@H](NC(=O)c1ccc(Cn2ccn3nc4c(c3c2=O)CCCC4)cc1)c1ccc(F)cc1 169760240 NLVCAQNRHBTUAJ-QGZVFWFLSA-N 444.510 4.053 0 50 IIAA COc1ccc2[nH]c([C@H](C)NC(=O)c3cccc(CS(=O)(=O)c4ccccc4)c3)nc2c1 225391480 RMVNPFVDPRSWSZ-INIZCTEOSA-N 449.532 4.036 0 50 IIAA COc1ccc(C2=NN(C(=O)CN3CCC[C@@H](C(F)(F)F)C3)[C@H](c3ccco3)C2)cc1 248184109 GKMAPZZLSYXNRP-APWZRJJASA-N 435.446 4.240 0 50 IIAA O=C(Nc1cccc(N2CCC(NCC3(c4ccccc4)CCOCC3)CC2)c1)C1CC1 299792928 GZIOESKEXVRJOY-UHFFFAOYSA-N 433.596 4.342 0 50 IIAA O=C(Nc1ccccc1CN1CCCC1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 952971643 KTSAUSAMMACIFW-UHFFFAOYSA-N 425.960 4.427 0 50 IIAA C[C@H]1CCCc2cc(-c3noc(-c4cccc(S(=O)(=O)NC(C)(C)C)c4)n3)c(O)nc21 2325850323 UTXHWESBAQNPSK-ZDUSSCGKSA-N 442.541 4.021 0 50 IIAA Cc1ccc(C(=O)N=[S@@]2(=O)CCCN(C(=O)C[C@H]3CCc4ccccc43)CC2)cc1F 2332238714 JGODNTPAALSBES-FZYZMVIOSA-N 442.556 4.095 0 50 IIAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 670574 ZAODSZVYROBZJM-CYBMUJFWSA-N 443.352 4.184 0 50 IIAA Cc1nc(SCC(=O)Nc2ccc(Br)cc2)[nH]c(=O)c1Cc1ccccc1 1139549 QBDYDTXVYPHCSV-UHFFFAOYSA-N 444.354 4.162 0 50 IIAA O=C(NC[C@@H]1CCCO1)c1ccc2c(c1)C(=O)N(c1ccccc1-c1ccccc1)C2=O 1207918 JEXAHZLJMUAOTI-IBGZPJMESA-N 426.472 4.063 0 50 IIAA COc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)NCCc1c[nH]c2ccccc12 2293729 MZCAUPKUFBLHOM-ULJHMMPZSA-N 439.515 4.306 0 50 IIAA Cc1nn(C)c(C)c1CN(C)C(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 2753598 WBVHYTOOZVAPLB-UHFFFAOYSA-N 448.474 4.099 0 50 IIAA CS(=O)(=O)N(CC(=O)Nc1ccccc1Sc1ccccc1)c1ccccc1F 2855633 SCJDFDLFDWOGQE-UHFFFAOYSA-N 430.526 4.382 0 50 IIAA Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)CCCC2=O)cc1 2876722 RQRZQPIEAFCALJ-AWEZNQCLSA-N 447.318 4.470 0 50 IIAA CC(C)c1ccc(OCC(=O)NCCCNC(=O)COc2ccc(C(C)C)cc2)cc1 4657170 JWQFVNFBHAXHRF-UHFFFAOYSA-N 426.557 4.014 0 50 IIAA COC(=O)[C@H]1CC(=O)N(C23CC4CC(CC(C4)C2)C3)[C@@H]1c1ccc(Br)cc1 8452324 VHYAFUXHXVNYCL-ODBUYGAISA-N 432.358 4.481 0 50 IIAA O=C(Cn1c(-c2cncs2)nc2ccccc21)Nc1ccc(C(=O)N2CCCCC2)cc1 9129243 GFDKXVCZDDKZOA-UHFFFAOYSA-N 445.548 4.425 0 50 IIAA COc1cccc(-n2c(CNC(=O)c3ccco3)nnc2SCCc2ccccc2)c1 12098669 IHLRWUOAQLORKK-UHFFFAOYSA-N 434.521 4.134 0 50 IIAA O=C(NCCN1CCC[C@@H](c2ccccc2)C1)c1cc(COc2ccc(F)c(F)c2)on1 12300956 RCYRDBASDLOGJW-GOSISDBHSA-N 441.478 4.141 0 50 IIAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)N(C)Cc2ccncc2C)c1 12373606 JQXJQPLTPRIDJJ-UHFFFAOYSA-N 437.584 4.457 0 50 IIAA CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)c2cc(OC)ccc2OC)CC1 12709041 QKRIAWDTCMCXAS-UHFFFAOYSA-N 425.525 4.122 0 50 IIAA CCn1nc(C)cc1C(=O)N(Cc1cccnc1)CC1CCN(Cc2ccccc2C)CC1 14980057 FTGMUVOZLIGVBY-UHFFFAOYSA-N 445.611 4.469 0 50 IIAA O=C(NCCC1=CCCCC1)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 16448300 XUCQGEGCQZGBNP-INIZCTEOSA-N 445.412 4.401 0 50 IIAA CCC(=O)Nc1cc(-c2ccc(=O)n([C@H](C)C(=O)Nc3cc(C)cc(C)c3)n2)ccc1C 16626573 YEXSREJNARDWPI-GOSISDBHSA-N 432.524 4.384 0 50 IIAA COc1ccccc1NC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)sc2c1CCC2 19631804 FPZFWZSFRGEOFJ-ZIAGYGMSSA-N 440.521 4.103 0 50 IIAA CN1CCc2c(sc3nc(SCC(=O)c4ccccc4)n(-c4ccccc4)c(=O)c23)C1 19758863 AQZNAVRAHBLKFA-UHFFFAOYSA-N 447.585 4.410 0 50 IIAA Cc1cccc(CN2CCN(Cc3ccc(N(C)c4ccccc4)cc3)C[C@@H]2CCO)n1 19865858 RVLIKOJDOZDJCK-MHZLTWQESA-N 430.596 4.227 0 50 IIAA COC(=O)c1cc(-c2cccc(Br)c2)nc2c1c(=O)[nH]c(=S)n2C1CC1 20608046 CELXXJOSHIBGAO-UHFFFAOYSA-N 432.299 4.005 0 50 IIAA O=C(OCc1ccc(Br)cc1)c1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1 100350088 AYLWBDPEIRUBNA-RTBURBONSA-N 440.293 4.262 0 50 IIAA COC(=O)c1cn(CC[C@@H](c2ccc(F)cc2)c2ccc(Cl)cc2)cc2c(=O)[nH]nc1-2 253408581 KWMRJFUQXQPWPU-GOSISDBHSA-N 439.874 4.478 0 50 IIAA CCOC(=O)c1cnn2ccc(NC(=O)COC(c3ccccc3)c3ccccc3)cc12 1439664382 XWKDUDWQFDIVTQ-UHFFFAOYSA-N 429.476 4.256 0 50 IIAA O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)c1ccc2c(c1)OCCO2 2084329493 RAZWPELVXREUJN-UHFFFAOYSA-N 430.412 4.199 0 50 IIAA CCC(=O)N(c1nnc(S[C@@H](C)C(=O)c2ccc(OC)c(Cl)c2)s1)C1CC1 2325745117 OVKJJEUFDUWFJO-JTQLQIEISA-N 425.963 4.469 0 50 IIAA O=C(NC1CCC(c2ccccc2)CC1)[C@H]1CCCN1C(=O)Nc1ccc2c(c1)OCCO2 2325824940 WNSMZCMFIIQFLG-QETWGEEDSA-N 449.551 4.297 0 50 IIAA CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2)cc1 754651 NKBUJKMUIIBTSH-UHFFFAOYSA-N 433.493 4.133 0 50 IIAA Cc1ccc(CNC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1 878921 ZLZVNZPEMQBHOP-UHFFFAOYSA-N 428.941 4.160 0 50 IIAA COC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OC)C1c1ccc(Br)cc1 1120061 QRXRXYNNRWBHCP-UHFFFAOYSA-N 442.309 4.162 0 50 IIAA COc1ccccc1OCC(=O)N1CCC[C@@H](c2nc(C)ncc2Cc2ccccc2)C1 11813311 YHCUXXJLCANGEN-OAQYLSRUSA-N 431.536 4.169 0 50 IIAA CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(-n3cccn3)cc2)CC1 11874814 RSRXUSLWEIJRHA-UHFFFAOYSA-N 433.552 4.487 0 50 IIAA CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](N(C)Cc1nc(-c3ccccc3)cs1)C2 14746262 OJBHBOCWMIJIHQ-LJQANCHMSA-N 449.624 4.252 0 50 IIAA Cc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)Cc2n[nH]c(-c3ccccc3)n2)n1 15962406 XURYBRJRUKYXKT-SANMLTNESA-N 448.530 4.373 0 50 IIAA O=S(=O)(c1ccccc1)N1[C@H]2C[C@@]3(Br)CCCC[C@]3(Br)C[C@@H]21 101137581 MIGWAFCPMFOFGW-VGWMRTNUSA-N 449.208 4.063 0 50 IIAA COc1ccc2cc([C@]3(C)NC(=O)N(CN4CCC[C@H]4c4cccs4)C3=O)ccc2c1 239358419 NGIVPLBWISRNAL-RDPSFJRHSA-N 435.549 4.472 0 50 IIAA C=C1c2ccccc2C(=O)N1[C@@H](C)C(=O)N1CCC[C@@H](c2n[nH]c(C3CCCCC3)n2)C1 777810100 KMWFFADMPOZOCP-PKOBYXMFSA-N 433.556 4.074 0 50 IIAA Cc1cc(C(N)=O)ccc1NC(=O)N1CC2(CCCC2)c2cc3c(cc2[C@H]1C)OCCO3 915350818 BQQAYHISKKPMPE-MRXNPFEDSA-N 435.524 4.286 0 50 IIAA CCCc1onc(C)c1C(=O)Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCCC2 1875262238 WXGJITCXMGAEAL-AWEZNQCLSA-N 431.558 4.037 0 50 IIAA Cc1cc(NC(=O)c2nn(C)c3ccccc23)ccc1NC(=O)c1cnc2n1[C@H](C)CCC2 1875321499 KURHNVQFPUVWGL-MRXNPFEDSA-N 442.523 4.480 0 50 IIAA Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)N[C@@H](Cn1ccnc1)C(C)(C)C 2325720617 VSZVZHWXNGIJBZ-YXBWYFRISA-N 429.927 4.414 0 50 IIAA O=C(NCCN1CCc2sccc2C1)N[C@@H](c1c(F)cc(F)cc1F)C(F)(F)F 2325742486 PXSXYNZCWNXQIF-INIZCTEOSA-N 437.409 4.126 0 50 IIAA Cc1c(C(=O)N2CCCN(C(=O)C3(C4CCCCC4)CC3)CC2)cnn1C1CCCC1 2325829857 USJDOPQZIUTSAC-UHFFFAOYSA-N 426.605 4.342 0 50 IIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2)c2cccc(Cl)c2)cc1 1139440 MIVRZCPSMTYLRB-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA Cc1c(Cl)cccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 1156215 UMTVSESFULVITB-UHFFFAOYSA-N 427.353 4.341 0 50 IIAA CCOC(=O)c1sc2nc(C)cc(COC)c2c1NC(=O)C(Cl)(Cl)Cl 1430851 MCELKWFHCMSILJ-UHFFFAOYSA-N 425.721 4.237 0 50 IIAA CCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(C(=O)OC)cc3)sc2c1 2120836 GEFDEGBLRBXYLZ-UHFFFAOYSA-N 429.523 4.162 0 50 IIAA CC(C)(C)OC(=O)[C@@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 2555082 GOPWHXPXSPIIQZ-HXUWFJFHSA-N 425.481 4.100 0 50 IIAA biogenic Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=S)NCc1ccco1 2853988 PLQLPNMWBPJJGA-UHFFFAOYSA-N 430.402 4.323 0 50 IIAA Cc1ccc(C(=O)N2CCC[C@H](COc3cccc(CN(C)Cc4cnn(C)c4)c3)C2)cc1 11782603 KDKPGNZRKKOQKO-QHCPKHFHSA-N 446.595 4.292 0 50 IIAA COc1cccc(OC)c1CN1CCC[C@H](c2ccnc(SCCN3CCCC3)n2)C1 12281441 IDPHSKHLOCLGCE-IBGZPJMESA-N 442.629 4.061 0 50 IIAA COc1cc(Cl)ccc1OCc1cc(C(=O)N[C@H](c2cccnc2)C(F)(F)F)no1 12448669 ZWOYSECFJMBXHH-QGZVFWFLSA-N 441.793 4.344 0 50 IIAA COC(=O)c1c(NC(=O)c2ccco2)c2cc(NCc3c(F)cccc3F)cnc2n1C 14540233 PFSFSNFDLJGLTQ-UHFFFAOYSA-N 440.406 4.096 0 50 IIAA O=C(c1ccccc1)c1cc(Br)ccc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 16383545 BSHKKKCEUWJOON-CVEARBPZSA-N 428.282 4.286 0 50 IIAA CCNC(=O)[C@@H]1C[C@@H](NC2C3CC4CC(C3)CC2C4)CN1Cc1ccc2ccccc2c1 23362253 MFXKFWKSOMFEDV-OOCWLSBTSA-N 431.624 4.333 0 50 IIAA CCN(CC)C(=O)[C@@H]1CCCN([C@@H]2CCC(=O)N(Cc3ccc4ccccc4c3)CC2)C1 39357082 WAUKMIDDXCQJPJ-JWQCQUIFSA-N 435.612 4.301 0 50 IIAA C[C@H]1CN(c2ccc(NC(=O)N3CCC[C@H](N(C)C(=O)OC(C)(C)C)C3)cc2)C[C@@H](C)O1 170621684 WXHTZBXZAHLIRN-UEXGIBASSA-N 446.592 4.163 0 50 IIAA CO[C@H]1C[C@H](c2nc(-c3cccnc3)c[nH]2)N(C(=O)c2cnc(-c3ccccc3)s2)C1 170683005 XRALFARBWRBXHX-PKOBYXMFSA-N 431.521 4.197 0 50 IIAA COc1ccc(-c2ccc(C(=O)O)c(N3CCC(N4CCc5ccccc5C4)CC3)n2)cc1 299768077 FSYFCCHJXRMWQU-UHFFFAOYSA-N 443.547 4.483 0 50 IIAA O=C(Nc1ccccc1Cc1ccccc1)C(=O)N1CCC(c2c[nH]c3ncccc23)CC1 437340581 VPCJPFLMSZDJFI-UHFFFAOYSA-N 438.531 4.498 0 50 IIAA CC(C)n1c(C(F)(F)F)nc2cc(C(=O)N3C[C@H](C)OC4(CCOCC4)C3)ccc21 468488587 NPEALNXNFJHIBS-AWEZNQCLSA-N 425.451 4.046 0 50 IIAA C(=C/c1cn(Cc2ccccc2)nc1-c1cccnc1)\c1nc([C@@H]2CN3CCC2CC3)no1 1875260395 OYYHUPRTKSALBS-UPWIVDSGSA-N 438.535 4.356 0 50 IIAA COCCOc1cccc(NC(=O)[C@H]2C[C@H](c3ccccc3)CN2C(=O)OC(C)(C)C)c1 1875315249 MQCCPVJWLLNVHR-SIKLNZKXSA-N 440.540 4.444 0 50 IIAA Cc1ccnn1[C@@H](C)c1nnc(S)n1-c1cnn(Cc2ccc(Cl)cc2Cl)c1 2808569 IIYJYRVZJWWHSC-LBPRGKRZSA-N 434.356 4.222 0 50 IIAA Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1Br 2852993 WEONCMFVLLWNRY-UHFFFAOYSA-N 425.348 4.087 0 50 IIAA CCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(C)n2)nc1-c1ccccc1 10060480 KXXXXDCYAKXLKB-UHFFFAOYSA-N 428.539 4.124 0 50 IIAA COc1cccc(CN2CCC[C@]3(CCN(Cc4ccc(NC(C)=O)cc4)C3)C2)c1OC 11878309 JJIIEGUYWMNLOJ-SANMLTNESA-N 437.584 4.150 0 50 IIAA C/C(=C\c1ccccc1)CN1CCc2nnc([C@H](CC(C)C)NC(=O)c3ccco3)n2CC1 12042140 OXKAHCNZPABTOH-YDPLAMGBSA-N 447.583 4.350 0 50 IIAA COC(=O)[C@@]1(Cc2ccccc2)C(=O)O[C@@H](c2ccc(Br)cc2)C(C)(C)C1=O 12384120 LLBZRXAOWWABSN-JTSKRJEESA-N 445.309 4.044 0 50 IIAA COc1cc(Cl)c(S(=O)(=O)NCCOC23CC4CC(CC(C4)C2)C3)cc1Cl 12418130 WIZIGUHFQKCQLH-UHFFFAOYSA-N 434.385 4.266 0 50 IIAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(C(=O)CN2CCCCCC2)C1 15062398 LZUWDAQGGQOTJQ-GOSISDBHSA-N 435.996 4.182 0 50 IIAA COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 168520308 OLAHOMJCDNXHFI-UHFFFAOYSA-N 446.555 4.184 0 50 IIAA investigational Cc1nc2ccc(NC(=O)[C@@H](Cc3cn(C)c4ccccc34)NC(=O)OC(C)(C)C)cc2[nH]1 409414325 KMNKKNFXPITHIU-OAQYLSRUSA-N 447.539 4.438 0 50 IIAA CC(=O)N1c2ccc(S(=O)(=O)Nc3ccc(C)c(-c4nc(C)co4)c3)cc2C[C@H]1C 477440678 TVAGEPUMUUAHTJ-OAHLLOKOSA-N 425.510 4.057 0 50 IIAA CN(Cc1ccccc1)[C@@H]1CCN(C(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)C1 742789667 CAPKQUXXCPBUJD-AOYPEHQESA-N 440.543 4.487 0 50 IIAA Cc1cc(NC(=O)c2sccc2S(=O)(=O)N2CCCC2)ccc1NC(=O)C(C)(C)C 827617285 JRCLEIYAXSWCBU-UHFFFAOYSA-N 449.598 4.078 0 50 IIAA COc1ccc(-n2nc(Cc3c(Cl)cccc3Cl)nc2[C@H]2CC(=O)N(C)C2)cc1 1875340493 DQYOZKIAOWYRRA-ZDUSSCGKSA-N 431.323 4.119 0 50 IIAA COc1ccc(OC)c([C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)OC3)c1 1429618 RLXDPITZVJUPHU-MRXNPFEDSA-N 433.382 4.054 0 50 IIAA Cc1c(CNC(=O)c2cc3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3n2)cnn1C 2755770 BEVRWJBNVBEGIP-UHFFFAOYSA-N 448.836 4.040 0 50 IIAA CCc1ccc(-n2c(=O)c3cccnc3n2CC(=O)Nc2ccccc2C(F)(F)F)cc1 8619433 XTNAOHAKZDDSSA-UHFFFAOYSA-N 440.425 4.407 0 50 IIAA aggregator COc1cc(OC)cc(C(=O)N2CCC(C(=O)Nc3ccccc3C(F)(F)F)CC2)c1 9845892 OEVMJEBSOOHPSI-UHFFFAOYSA-N 436.430 4.214 0 50 IIAA COc1ccccc1C(=O)n1nc(NCc2cccs2)nc1NCc1cccs1 9907560 OWEYKGPUGTUUSM-UHFFFAOYSA-N 425.539 4.322 0 50 IIAA COc1ccc(C(=O)CCC(=O)NC[C@H]2Cc3cccc(-c4ncccc4C)c3O2)cc1 11791173 YJCUEKWGLCGDLO-OAQYLSRUSA-N 430.504 4.148 0 50 IIAA CCCCc1ccc(-c2csc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)c2C(N)=O)cc1 17094934 MUTNEVJPMSBXMB-IRXDYDNUSA-N 426.538 4.462 0 50 IIAA O=C(N[C@]1(C(F)(F)F)N=C(c2ccccc2)N(Cc2ccccc2)C1=O)c1cccs1 19939308 BWXMZKHRQHIDCZ-OAQYLSRUSA-N 443.450 4.226 0 50 IIAA Cc1cccc(-c2nn(-c3ccc(F)cc3)cc2CNc2ccc(C(=O)NCCO)cc2)c1 170616133 NFNQXTUFALHGPR-UHFFFAOYSA-N 444.510 4.321 0 50 IIAA Cc1cc(C)c(NC(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2c2nccn2C)c(C)c1 241515717 OHKVTKVWSIDIIO-SFHVURJKSA-N 427.549 4.171 0 50 IIAA Cn1c(-c2cccc(Br)c2)cn(CC(=O)c2ccc(Br)cc2)c1=N 334157578 OFNWCTPFAPAKOF-UHFFFAOYSA-N 449.146 4.381 0 50 IIAA Brc1ccc(CNc2ccc(N3CCCCC3)cn2)c(N2CCOCC2)c1 473492816 SUNMRILSPIEOGK-UHFFFAOYSA-N 431.378 4.283 0 50 IIAA Cc1ccccc1[C@@H](CN1CCOCC1)NCC1(c2cccc(Br)c2)CC1 1875345435 XPIATSOPSLRUGD-JOCHJYFZSA-N 429.402 4.452 0 50 IIAA Cn1cnc2cc(CC(=O)N[C@H](c3ccc(F)c(F)c3)C(C)(C)N3CCCC3)ccc21 1875362090 QNZUBINQNIGGIM-HSZRJFAPSA-N 426.511 4.126 0 50 IIAA O=C(OC[C@@H]1CO[C@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1)c1ccccc1 638717 OYTQFYBMBBVDPN-UTKZUKDTSA-N 433.291 4.315 0 50 IIAA COC(=O)c1ccc(COc2ccc(-c3nnn(Cc4ccccc4Cl)n3)cc2)cc1 679616 QTAXKPVYINIMNQ-UHFFFAOYSA-N 434.883 4.407 0 50 IIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2)c2ccc(Cl)cc2)cc1 1166307 HQLIGJGHLMYIPA-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA COc1ccccc1NC(=S)N[C@H](NC(=O)c1ccccc1C)C(Cl)(Cl)Cl 1446574 PCFAVTJTLIYZHT-INIZCTEOSA-N 446.787 4.416 0 50 IIAA CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1Br 2861105 CJRLQPACAKDRCZ-UHFFFAOYSA-N 431.359 4.382 0 50 IIAA Cc1nc(C(=O)NC[C@@H]2CCC3(CCN(Cc4cc(C)c(C)cc4C)CC3)O2)cs1 11814537 NAYIWFHNZCGNKQ-NRFANRHFSA-N 427.614 4.320 0 50 IIAA CS(=O)(=O)c1ccc(-c2ccc3c(c2)C[C@H](CNC(=O)c2ccc(Cl)cc2)O3)cc1 12040820 LKYXLFAGBPTJOT-HXUWFJFHSA-N 441.936 4.144 0 50 IIAA O=C(CCOc1ccccc1)N1CC[C@H]2[C@H](CCCN2C(=O)c2cccc(Cl)c2)C1 12279652 IPPSMXWCLCXRNQ-KNQAVFIVSA-N 426.944 4.262 0 50 IIAA CC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1 12380238 PCYFLYNUGXYJSP-UHFFFAOYSA-N 436.533 4.082 0 50 IIAA CCNC(=O)c1nn(Cc2ccccc2)c2c1C[C@H](NCc1ccc(Cl)s1)CC2 14740458 BRHJQHPCDUYAFL-MRXNPFEDSA-N 428.989 4.043 0 50 IIAA CCCCn1cnc2sc3c(c2c1=O)CC[C@H](NCc1cccc(-n2cccn2)c1)C3 20232324 FLJYIEOGZASIBL-SFHVURJKSA-N 433.581 4.091 0 50 IIAA CC(C)N1C[C@H](NCc2cccc3ccccc23)C[C@H]1C(=O)NCCc1ccccc1F 23360940 FGFSDMBMUYFTIO-BVAGGSTKSA-N 433.571 4.279 0 50 IIAA O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc2c(c1)OCCO2 55556849 MGTUPTFLGWXGPD-UHFFFAOYSA-N 429.520 4.032 0 50 IIAA O=C(N[C@H]1CC[C@@H](n2cc(C(=O)N3CCCC3)nn2)CC1)[C@@H](c1ccccc1)C1CCCC1 243885712 ABTNBVQGJXTEAS-ZDXQCDESSA-N 449.599 4.088 0 50 IIAA C[C@H](OC(=O)c1cc(N2CCNC2=O)c(F)cc1F)c1ccc(OC(F)(F)F)cc1 1875261827 YTQCSSZDPWPLLT-JTQLQIEISA-N 430.329 4.311 0 50 IIAA NC(=O)[C@@H](NC(=O)C(F)(F)c1cscc1Br)c1ccc2ccccc2c1 2325877487 RZLUJTLFWMNROO-HNNXBMFYSA-N 439.281 4.098 0 50 IIAA COc1ccc(Cl)cc1[C@@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(C)=O 1168948 KEYJOYVZGQHYDK-IBGZPJMESA-N 428.901 4.367 0 50 IIAA O=C(Nc1nc2ccccc2s1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 9111061 WUCUIPGDWUUGOQ-IBGZPJMESA-N 427.485 4.142 0 50 IIAA Cc1n[nH]c(C)c1CCC(=O)N1CCC[C@@H](CNC(=O)c2ccc(-c3ccccc3)cc2)C1 11956320 DAGMGLWMPMRAAS-NRFANRHFSA-N 444.579 4.295 0 50 IIAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3cc(C)c(O)c(C)c3)C2)c(OC)c1 12373312 PULALPZCLBOWLB-FQEVSTJZSA-N 440.584 4.335 0 50 IIAA Cc1ccc(NC(=O)Cn2c(=O)cc(C(=O)NCc3ccccc3)c3ccccc32)cc1F 12462343 RKUKAWUJWLSCDC-UHFFFAOYSA-N 443.478 4.018 0 50 IIAA biogenic,in-vitro Cc1nc(C(=O)N2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3ccccn3)CC2)cs1 14883779 XSRPWMGAQHZKAJ-HSZRJFAPSA-N 448.592 4.082 0 50 IIAA CCc1c(C(=O)NCC2C3CC4CC(C3)CC2C4)c(=O)cc(C)n1CCN1CCCCC1 15072066 DDWUWZQCGFGRAP-UHFFFAOYSA-N 439.644 4.007 0 50 IIAA COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2 18067444 QFTKIUULTDAYCT-LBBFSEDTSA-N 433.548 4.131 0 50 IIAA Cc1ccccc1C[C@]1(CO)CCCN(S(=O)(=O)c2ccccc2C(F)(F)F)C1 20149630 QJSWDQDFHYRFCI-HXUWFJFHSA-N 427.488 4.020 0 50 IIAA O=C(CC[C@H]1CN(Cc2ccccc2)CC[C@H]1N1CCCC1)N1CCc2ccccc2C1 20167402 GZQSDWDTGXDCGM-RRPNLBNLSA-N 431.624 4.338 0 50 IIAA Cn1nc(C(=O)N[C@H]2CCCc3ccccc32)cc1C(=O)N[C@H]1CCCc2ccccc21 20616819 CIVIYJQAGKQWLB-VXKWHMMOSA-N 428.536 4.035 0 50 IIAA CC(C)C(=O)N[C@H](C)c1nnc2n1CCN(Cc1ccc(-c3ccccc3Cl)o1)CC2 23144780 LFQUPXCXQWLTSP-MRXNPFEDSA-N 441.963 4.083 0 50 IIAA Cc1cccc(CN[C@H]2C[C@@H](C(=O)NCc3cccnc3)N(Cc3ccccc3Cl)C2)c1 32547757 PYPHVRRRFCXKAK-ZCYQVOJMSA-N 448.998 4.093 0 50 IIAA C[C@@H](Oc1ccc(Br)cc1)C(=O)N1CCC(Oc2ccc(Cl)nc2)CC1 170606210 ZFWINLKSVDUQJC-CYBMUJFWSA-N 439.737 4.335 0 50 IIAA O=C(N[C@H](c1ccc2c(c1)OCCO2)C1CC1)c1ccc(-c2noc(C(F)F)n2)cc1 225504152 LRBPTSAKHABTNQ-SFHVURJKSA-N 427.407 4.327 0 50 IIAA O=C(N[C@H](CC(=O)N1CCC(Oc2ncccc2F)CC1)c1ccccc1)c1ccccc1 225566454 PURLCUHNRFGNOM-HSZRJFAPSA-N 447.510 4.152 0 50 IIAA Cc1cccc(C)c1Oc1ccc(NC(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 239402849 RFOOTUNYWQMRHI-PYSZQBSGSA-N 442.515 4.087 0 50 IIAA Fc1ccc(COC2CCN(Cc3ncc(I)s3)CC2)cc1 253432039 ZOWAZLIRJXSQEU-UHFFFAOYSA-N 432.302 4.068 0 50 IIAA CC(C)(C)c1nnc2ccc(NCC3(c4cccc(Br)c4)CCOCC3)nn12 302564382 MSIJSUMEVRXLLW-UHFFFAOYSA-N 444.377 4.345 0 50 IIAA C[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3 1875252088 RLMUNPSRUADECN-INIZCTEOSA-N 426.520 4.364 0 50 IIAA COc1ccc(OC)c(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)c1 706542 PAGCKJSQPFRFDQ-UHFFFAOYSA-N 436.851 4.410 0 50 IIAA O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1cccc2ccccc12 1148791 HNQDGJJRYBISLW-UHFFFAOYSA-N 438.549 4.468 0 50 IIAA C[C@H](CCn1cccn1)N1CCC2(CC1)C[C@H]2C(=O)NCC1(c2ccccc2)CCCC1 15070395 ZDTGLPQVDIKEPC-VWNXMTODSA-N 434.628 4.392 0 50 IIAA NC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O 17103065 NXZGRUAULRAGJW-RYUDHWBXSA-N 439.320 4.426 0 50 IIAA O=C(Oc1ccc(Br)cc1)c1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 17987390 GWDYMXIQIXUHKC-ROUUACIJSA-N 428.282 4.348 0 50 IIAA O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)[C@H]3CCCC[C@H]3C2=O)CC1 18247604 KTAZNXMOTFHTMF-YPIGFWRDSA-N 445.563 4.345 0 50 IIAA Clc1cccc(Br)c1COc1c(Br)cnc2c1CNCC2 2325840756 OPOSWGYIUYCDJC-UHFFFAOYSA-N 432.543 4.485 0 50 IIAA CC(C)NC(=O)c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 674776 GJNKCVILJLUVAW-KBPBESRZSA-N 431.256 4.444 0 50 IIAA O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1 829978 IYUXCYWXOWGRDG-UHFFFAOYSA-N 440.952 4.120 0 50 IIAA COc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(Cl)cc4)c(=O)c23)cc1 951916 CFZZOXMRWPNAFU-UHFFFAOYSA-N 425.897 4.426 0 50 IIAA COc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)cc1Br 1053593 RIQFDXVOLVLXHR-UHFFFAOYSA-N 425.131 4.243 0 50 IIAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3c(F)cccc3Cl)cc2)no1 1116302 JCGPIGSDDCMUKR-MDZDMXLPSA-N 435.864 4.228 0 50 IIAA O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NC1CCCC1 1213032 GVKFBEQIFYFBOE-UHFFFAOYSA-N 427.353 4.248 0 50 IIAA Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc(Br)c3)n2C)cc1 2880247 JCPUVRNMWRJWMJ-UHFFFAOYSA-N 447.358 4.196 0 50 IIAA CCc1ccc(-c2nc(C[S@@](=O)CC(=O)NCCc3ccc(Cl)cc3)c(C)o2)cc1 8583475 WNNVKIVCAYQSJX-PMERELPUSA-N 444.984 4.473 0 50 IIAA CCN(CC)CCn1c(-c2ccccc2)nc2c(sc3nc(C)cc(COC)c32)c1=O 12411648 MTRPUZQKWKWEJR-UHFFFAOYSA-N 436.581 4.470 0 50 IIAA Cc1cc(C(=O)NC2C3CC4CC(C3)CC2C4)c2c(-c3ccc4c(c3)OCO4)noc2n1 13641621 JBRYCHYLPKTJPB-UHFFFAOYSA-N 431.492 4.481 0 50 IIAA COc1ccccc1CCC(=O)N1CCC(n2c([C@H]3CCCO3)nc3cccnc32)CC1 14970344 OCDJZWVIDVAMRR-JOCHJYFZSA-N 434.540 4.088 0 50 IIAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)[C@@H]2Cc4ccccc4O2)C3)s1 14989893 IBENAUYBJHBGBU-XLIONFOSSA-N 437.492 4.180 0 50 IIAA C[C@@H](NC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O)c1cccs1 15070932 QJBQWMIOQFDZPW-MRXNPFEDSA-N 427.570 4.142 0 50 IIAA CCc1cccc(NC(=O)Cn2nc(-c3ccc(C)c(NC(=O)C(C)C)c3)ccc2=O)c1 16649591 KGRISRBZRFOLRO-UHFFFAOYSA-N 432.524 4.014 0 50 IIAA CCCn1c(C)nnc1SCC(=O)Nc1sc2c(c1C(=O)OCC)CC[C@H](C)C2 17100742 YWPWIKWDRFDVEY-LBPRGKRZSA-N 436.603 4.090 0 50 IIAA O=C1CC[C@@](CCC(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)(Cc2cccs2)N1 19145275 IJWOOAPFCSHPMB-XMMPIXPASA-N 436.581 4.002 0 50 IIAA O=S(=O)(c1ccc2ccccc2c1)N1CCN(Cc2cccc(Br)c2)CC1 19852439 VBWNKSJNHIWZHR-UHFFFAOYSA-N 445.382 4.109 0 50 IIAA Cn1c(CN2CCC(Oc3ccccc3C(=O)N3CCCCC3)CC2)nc2ccccc21 20783255 DZZGGJMBDCRZKV-UHFFFAOYSA-N 432.568 4.243 0 50 IIAA O=C(Nc1ccc(Br)cc1)c1cccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1 96901008 WCPCXJDWGDEQRA-QZTJIDSGSA-N 427.298 4.381 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c2ccccc2Cl)cc1 101672455 XHRKTXZOOIJSGT-ABSDTBQOSA-N 432.973 4.149 0 50 IIAA Cc1sc(C(N)=O)cc1S(=O)(=O)N(c1cccc(C(F)(F)F)c1)[C@H](C)C1CC1 170609176 YHUSBHVBNXUKFN-SNVBAGLBSA-N 432.489 4.168 0 50 IIAA COCCn1cc(CC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@H]32)c2ccccc21 230276987 VUYZOZQGGDWSIQ-ZVSVLELASA-N 447.623 4.252 0 50 IIAA Cc1nc([C@H]2CCCN(C(=O)NC[C@H]3CC4c5ccccc5C3c3ccccc34)C2)n[nH]1 482669863 KIWAKNKDXVNTDE-OVZSAZJBSA-N 427.552 4.299 0 50 IIAA O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2Cl)C1)c1ccc2nnc(C(F)F)n2c1 1343512643 MMUFGODKYKXDPQ-CYBMUJFWSA-N 440.281 4.373 0 50 IIAA COc1ccc(-c2onc(N3CCCC3)c2C(=O)NCc2ccc3c(c2)C[C@@H](C)O3)cc1 1704308330 HRFHOGWBLMZBEK-MRXNPFEDSA-N 433.508 4.204 0 50 IIAA CC(C)c1csc(CCNC(=O)[C@H]2CC[C@H](CN3Cc4ccccc4C3=O)CC2)n1 1775942432 MGFOHUSGEFIVJV-IYARVYRRSA-N 425.598 4.388 0 50 IIAA COc1ccccc1-c1ncc(C(=O)Nc2cc(C(F)(F)F)ccc2NC(C)=O)cn1 1875264031 QEFQICTWUYKJLT-UHFFFAOYSA-N 430.386 4.382 0 50 IIAA Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc1C 1167884 AJJYGUWXVCNJBC-UHFFFAOYSA-N 434.514 4.044 0 50 IIAA CCOC(=O)c1ccc(NC(=S)NC(=O)c2cc(Cl)c(OC)c(Cl)c2)cc1 1312324 HBUFDRMCGFIHOC-UHFFFAOYSA-N 427.309 4.306 0 50 IIAA COc1ccccc1C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3C)CC2)cc1 9886321 MDUQTBKBJGGQCN-UHFFFAOYSA-N 429.520 4.218 0 50 IIAA CCCCc1nc(CN2CCC[C@@H](CNC(=O)C3(c4ccc(Cl)cc4)CC3)C2)c[nH]1 11664845 WLORZLFPILEHQQ-SFHVURJKSA-N 429.008 4.466 0 50 IIAA O=C(NC[C@H]1Cc2cc(Cl)cc(-c3ccc4[nH]ccc4c3)c2O1)c1cnn2cccnc12 12021512 QYPJRABZRGDHLP-GOSISDBHSA-N 443.894 4.265 0 50 IIAA CC(C)N1CCC(N2CCC[C@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)CC1 20777443 WHNYRJMWXVIQHO-QHCPKHFHSA-N 438.582 4.165 0 50 IIAA C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@H]([C@@]1(O)C(=O)Nc3ccccc31)C2=O 39262258 ANRFRODGBYZULY-TYSFGTPYSA-N 437.580 4.025 0 50 IIAA COc1ccc([C@@H](NCc2ccc(OC)nc2)[C@H]2CCCN2C(=O)OC(C)(C)C)cc1 170606804 VBUBCNLMYHSBJS-IFMALSPDSA-N 427.545 4.329 0 50 IIAA CCOC(=O)C1(COC)CCN(C(=O)c2sc(-c3ccc(Cl)cc3)nc2C)CC1 225443735 APJNSQUSJRSOAK-UHFFFAOYSA-N 436.961 4.204 0 50 IIAA COc1ccc(CNC(=O)C2CCN(c3nc(-c4ccc(F)cc4)cs3)CC2)cc1 301604178 LSMJPGFSLCRAJD-UHFFFAOYSA-N 425.529 4.491 0 50 IIAA Cc1noc(C)c1-c1cs/c(=N\c2ccc3c(c2)OCO3)n1[C@H](C)CO[C@@H]1CCOC1 1875262030 YXLAOHLDLFWSPD-LNUVKNLRSA-N 443.525 4.149 0 50 IIAA COc1ccc(S(=O)(=O)N(C)[C@H](c2ccccc2)c2ccccc2Br)cn1 1875306993 SLOSKSPTSAJQMH-HXUWFJFHSA-N 447.354 4.263 0 50 IIAA Cc1cccc2cc(C(=O)N3CC4(CCC(NC(=O)c5cnn(C(C)C)c5)CC4)C3)cnc12 1875325761 BXGCTKWNYVCNHC-UHFFFAOYSA-N 445.567 4.135 0 50 IIAA O=C(c1cccc(C2CCC2)c1)N(CCNC(=O)[C@@]1(C(F)(F)F)CCCCO1)C1CC1 2325829640 ONLYOIZGEWPYDJ-JOCHJYFZSA-N 438.490 4.177 0 50 IIAA COc1ccc(N([C@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 821430 VVRLEZGNMWCFAB-QGZVFWFLSA-N 440.521 4.281 0 50 IIAA COc1cc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2cccc(F)c2)c(OC)cc1Cl 1056783 TUOIYLOWXQQNMU-IBGZPJMESA-N 443.866 4.015 0 50 IIAA COc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)c2ccc(C)cc2)cc1 1126009 FGEDQNZAUWLXOU-UHFFFAOYSA-N 430.570 4.038 0 50 IIAA Cc1cc(I)ccc1NC(=S)NC(=O)c1ccccc1Cl 1143728 POUULTTUPUJVNI-UHFFFAOYSA-N 430.698 4.380 0 50 IIAA COc1ccc(C(=O)NC[C@H](Cc2ccccc2)c2ccc(OC)c(OC)c2)cc1OC 1431410 ZJZAUTVWYGANJT-NRFANRHFSA-N 435.520 4.477 0 50 IIAA Cn1ncc2c1ncn1nc(-c3cccc(COc4ccccc4Br)c3)nc21 2800012 VCPMAOUJZLFWAJ-UHFFFAOYSA-N 435.285 4.020 0 50 IIAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccccn4)cc3n2)cc1C 9556223 NKLYRBPKDDQADM-UHFFFAOYSA-N 425.414 4.357 0 50 IIAA CCN(C[C@H]1CCCN(CCc2cccc(OC)c2)C1)C(=O)c1n[nH]c2ccc(C)cc12 12444612 WRLDCXBFMFNRKW-NRFANRHFSA-N 434.584 4.297 0 50 IIAA COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN(C1CCC1)CC2 14536319 GHESEPCXAANZKZ-UHFFFAOYSA-N 435.568 4.028 0 50 IIAA CCC(=O)Nc1cc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3cc(C)cc(C)c3)n2)ccc1C 16626570 YEXSREJNARDWPI-SFHVURJKSA-N 432.524 4.384 0 50 IIAA C[C@]1(O)CC(=O)[C@H](C(=O)Nc2ccccc2)[C@H](c2ccccc2)[C@@H]1C(=O)Nc1ccccc1 36611960 QANDUNOCNUVCBG-LUFNOOMBSA-N 442.515 4.004 0 50 IIAA CC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccccc1C(F)(F)F)C2=O 169764177 PLELIZADLGTNNJ-UHFFFAOYSA-N 425.451 4.171 0 50 IIAA O=C(CCCc1nc(O)c2ccccc2n1)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21 390828799 UMQHKUNKYFBVNO-KCPSDCJVSA-N 446.595 4.080 0 50 IIAA biogenic C[C@@H]1CCCCN1CCC1CCN(C(=O)NCc2nc3cccc(Cl)c3n2C)CC1 483328335 ZCIKHIVHRDMCBT-QGZVFWFLSA-N 432.012 4.413 0 50 IIAA C[C@H](NC(=O)c1c[nH]nc1-c1cccc(Cl)c1)[C@H](O)c1ccc(Br)cc1 1875254717 BSSHCQNXNCMJMD-VOJFVSQTSA-N 434.721 4.345 0 50 IIAA O=C(Nc1ccc(NC(=O)c2cccnc2)cc1)c1ccc(NC(=O)c2cccnc2)cc1 670700 SFWYDYFJAQXBSH-UHFFFAOYSA-N 437.459 4.234 0 50 IIAA COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cccc2cccnc12 1065414 GMMOBHBLRDDGLF-UHFFFAOYSA-N 430.327 4.441 0 50 IIAA COc1ccccc1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 1152843 JZRKHWRICILGDE-UHFFFAOYSA-N 430.913 4.183 0 50 IIAA CC/C(=C(/CC)c1ccc(OP(=O)(O)O)cc1)c1ccc(OP(=O)(O)O)cc1 1531012 NLORYLAYLIXTID-ISLYRVAYSA-N 428.314 4.360 0 50 IIAA in-man CC[C@@H](Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1nnc(C(C)C)s1 2776426 ALKLHVWKNFWGBJ-CQSZACIVSA-N 441.586 4.484 0 50 IIAA COc1c(S(=O)(=O)N2CCN(c3c(C)cccc3C)CC2)ccc(Cl)c1Cl 2835561 BXUODPLUABYBOF-UHFFFAOYSA-N 429.369 4.130 0 50 IIAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCCn4ccnc4)cc3n2)cc1C 8670264 WMNBSHHOYRSXRQ-UHFFFAOYSA-N 442.445 4.049 0 50 IIAA CC(C)(C)c1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(F)cc2)cc1 8915383 APDVGRBZNXOVEU-WWMYMODYSA-N 438.421 4.227 0 50 IIAA Cc1ccc(NC(=O)[C@H]2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)cc1Cl 9211161 HYVLHMQWEIQTND-INIZCTEOSA-N 438.963 4.370 0 50 IIAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(C(=O)c2cccnc2OC)C1 11879578 RKSQTLSSOLJJQY-OAHLLOKOSA-N 431.920 4.023 0 50 IIAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)CSc3ccccn3)C2)c(C)c1 11937266 PEMHMBJVVVAZCV-SFHVURJKSA-N 427.570 4.148 0 50 IIAA Cc1ccnc(S[C@@H]2C[C@@H](C(=O)N(C)C)N(Cc3ccc(-c4ccccc4)cc3)C2)n1 11972877 OHDNLCYMQKTCLT-PKTZIBPZSA-N 432.593 4.275 0 50 IIAA CCn1cc(CN2CCC3(CC2)C[C@@H]3C(=O)NCc2ccccc2C(F)(F)F)c(C)n1 12134808 ZDRDDJLDNROKDH-HXUWFJFHSA-N 434.506 4.149 0 50 IIAA CC(=O)Nc1cccc(C(=O)N2CCC[C@@H](CCC(=O)NCc3ccccc3Cl)C2)c1 12432049 ANHIHCFQXQEBJH-SFHVURJKSA-N 441.959 4.247 0 50 IIAA COc1cc(C(=O)NCCC2=CC[C@H]3C[C@@H]2C3(C)C)ccc1OC1CCN(C(C)=O)CC1 12613087 OCMSBXRHRGIMFY-UNMCSNQZSA-N 440.584 4.197 0 50 IIAA COc1cccc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c1OCc1cccc(C(=O)O)c1 14009482 ADKVJNFSDPOPHJ-XSFVSMFZSA-N 444.443 4.070 0 50 IIAA O=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)N1CCCC1 16156498 QZWKPSTYAOEVPC-UHFFFAOYSA-N 446.878 4.177 0 50 IIAA COc1ccc(NC(=O)c2cc(NC(=O)c3cccs3)ccc2N2CCOCC2)cc1 16425606 DHROWTZGMVPSRL-UHFFFAOYSA-N 437.521 4.098 0 50 IIAA Cc1cc(C)cc(OCn2ccc(C(=O)N3CCN(Cc4cccc(Cl)c4)CC3)n2)c1 20028691 FUTJCLBWMBBYME-UHFFFAOYSA-N 438.959 4.148 0 50 IIAA CCc1onc(C)c1[C@@H]1CCCN1C(=O)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1 33086822 IMCDLLKGWQSCQB-HNNXBMFYSA-N 433.434 4.462 0 50 IIAA CC(C)c1cc(C(=O)NC[C@]2(O)CCC[C@H](C(F)(F)F)C2)c2cnn(C(C)C)c2n1 170602566 OIISSOBPMDPQCF-XOBRGWDASA-N 426.483 4.349 0 50 IIAA CC(=O)c1ccc(O[C@@H]2C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccc(Br)c2)cc1 229603098 ZXRDEEIVCOQLJO-NJYVYQBISA-N 444.325 4.162 0 50 IIAA O=C(NCc1nc(CN2CCO[C@H](c3ccccc3Cl)C2)cs1)c1ccccc1 430048097 WLAUNFRRIDVOMW-FQEVSTJZSA-N 427.957 4.300 0 50 IIAA Cc1cc(C)cc([C@H](NC(=O)OC(C)(C)C)C(=O)N2CCN(c3ccc(F)cc3)CC2)c1 1875315190 KVRRYKLCLKSMQY-QFIPXVFZSA-N 441.547 4.357 0 50 IIAA COC(=O)c1c(NC(=O)COc2cc(C)ccc2C(C)C)sc2c1[C@H](C(=O)OC)CC2 951637 PVOMWDQYXXFPGY-OAHLLOKOSA-N 445.537 4.187 0 50 IIAA CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(Cl)c2Cl)cc1 1108719 YAZSMOMAOIXUIY-GFCCVEGCSA-N 431.341 4.088 0 50 IIAA CCOc1ccc(-n2c(SCC(=O)NCc3ccccc3)nnc2-c2ccncc2)cc1 1145115 ZIFVZUYEVAWGAJ-UHFFFAOYSA-N 445.548 4.137 0 50 IIAA COc1ccc(C(C)=O)cc1N1C(=O)[C@H]2C3c4ccccc4C(C)(c4ccccc43)[C@H]2C1=O 1155722 MXFBBAZOZQMYPE-QDBPJBAASA-N 437.495 4.469 0 50 IIAA CC1(C)C[C@H](n2c(NCCO)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)CCO1 2060654 SPFFTBGTRCMBQM-LJQANCHMSA-N 437.584 4.203 0 50 IIAA Cc1cccc(C)c1OCC(=O)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 2859166 YRCFSHKULGAFKO-UHFFFAOYSA-N 438.549 4.142 0 50 IIAA Cc1cc(C)cc(N([C@H](C)C(=O)NCCSc2ccc(Cl)cc2)S(C)(=O)=O)c1 2880156 QEXMFWRFZCKYPX-MRXNPFEDSA-N 441.018 4.020 0 50 IIAA CCOC(=O)N[C@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl 2983391 NXXQKZWDSKDXTQ-VIFPVBQESA-N 449.585 4.178 0 50 IIAA COc1ccc([C@H]2[C@@H](C(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3C(=O)N2C)cc1 3657730 SMHZNGWQWIMYKF-ZEQRLZLVSA-N 444.487 4.016 0 50 IIAA O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl 6075807 PRVLDXXSZFOTAN-UHFFFAOYSA-N 448.859 4.230 0 50 IIAA CC(C)n1cc(C(=O)N(CC2CCN(Cc3ccccc3F)CC2)C[C@@H]2CCCO2)cn1 11814670 YVGBYHVRIHXHGI-QHCPKHFHSA-N 442.579 4.137 0 50 IIAA COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(C(=O)c1cc(C(C)C)n[nH]1)CC2 12301430 ITRRMGJSDRBFOO-UHFFFAOYSA-N 446.551 4.312 0 50 IIAA C[C@@H](NC(=O)c1cc(Cl)ccc1OC1CCN(C2CCCC2)CC1)c1ccncn1 12570472 OSCJRWWGWLYBHM-MRXNPFEDSA-N 428.964 4.407 0 50 IIAA O=C(CCc1ccccc1)[C@@H]1CCCN(C(=O)c2nc(N3CCCC3)nc3c2CCCC3)C1 12596772 OGASHJWBNQFDGG-OAQYLSRUSA-N 446.595 4.010 0 50 IIAA COc1cc(OC)cc(-c2n[nH]c(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2)c1 14137134 GKYFYFQKBIRALV-UHFFFAOYSA-N 438.431 4.239 0 50 IIAA CCN(C)C(=O)c1ccc(N2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)nc1 67786409 BKJCNPJDLARHMJ-UHFFFAOYSA-N 435.490 4.014 0 50 IIAA C[C@H]1CN(C(=O)c2ccc(CNC(=O)c3cc4c(s3)CCCCC4)cc2)C[C@@H](C)O1 170593801 JOLIOOOZELLFCN-CALCHBBNSA-N 426.582 4.196 0 50 IIAA O=C(/C=C/c1ccccc1)Oc1cccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)c1 677924 WLNMAQFTXWQUKP-DAMWEWLOSA-N 426.472 4.297 0 50 IIAA CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1cccc(OC)c1OC 684682 ATXHYENAQNPVGW-OAQYLSRUSA-N 438.509 4.112 0 50 IIAA O=C(O)c1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)cc3)c2)c1 805466 UONCILGSUURYSI-UHFFFAOYSA-N 430.869 4.091 0 50 IIAA O=C(CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NC1CCCC1 1132076 BBKDGGXLYVIMGX-UHFFFAOYSA-N 441.380 4.243 0 50 IIAA CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Cl)cc4)cc3)C(=O)[C@@H]2C1 1160961 LCIGVBZDHJDINT-VQTJNVASSA-N 437.879 4.225 0 50 IIAA CS(=O)(=O)N(CC(=O)Nc1c(F)cccc1F)c1cc(Cl)c(Cl)cc1Cl 2880705 PPDOYIPVQSJRJV-UHFFFAOYSA-N 443.686 4.330 0 50 IIAA CC(=O)c1ccc(OCC(=O)N[C@H]2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)cc1 11874534 UGOVCIUWNZRQBZ-QFIPXVFZSA-N 435.499 4.423 0 50 IIAA Cc1ccc(CN2CCN(c3cccc4c3C(=O)N([C@@H](C)c3nccs3)C4=O)CC2)cc1 12217595 WDZUCQDHRFFHME-SFHVURJKSA-N 446.576 4.131 0 50 IIAA COc1ccc(CCN2CCC[C@H](CN(C)Cc3ccc(OC(C)C)c(CO)c3)C2)cc1 12429689 KPVNTVCXQZJLRP-XMMPIXPASA-N 440.628 4.361 0 50 IIAA COCCN(Cc1cc2ccc(Cl)cc2nc1N1CCOCC1)C(=O)C1CCCCC1 14996787 YTVFARPUMJPPSR-UHFFFAOYSA-N 445.991 4.280 0 50 IIAA Cc1cccc(OC[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1C 22467419 KUEMTKKUVLZVIY-SANMLTNESA-N 430.592 4.450 0 50 IIAA Cn1cccc1CNC(=O)[C@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2 169772737 WWNHRFCCKZUSKW-XMMPIXPASA-N 427.548 4.394 0 50 IIAA COc1ccccc1-c1nnc(SCCCN2CCOCC2)n1CCc1ccccc1 253425831 RILVTWFZVXSHNA-UHFFFAOYSA-N 438.597 4.011 0 50 IIAA Cc1ccc(C(=O)Nc2cccc(-c3nc(CNC(=O)[C@@H]4CCCO4)c(C)o3)c2)s1 299759943 PPIZOLBKKQPHKA-SFHVURJKSA-N 425.510 4.067 0 50 IIAA CC[C@@H](NC(=O)Nc1ccnn1Cc1ccc(Cl)c(F)c1)C(=O)NCc1cccs1 1466282313 HLBQUKMHIQCACP-QGZVFWFLSA-N 449.939 4.002 0 50 IIAA Cc1cnccc1N1CCC(C(=O)N[C@@H](c2ccc(F)c(Cl)c2)c2cnn(C)c2)CC1 2325744369 PDOBUHQSPGOWBQ-QFIPXVFZSA-N 441.938 4.038 0 50 IIAA CCCCCc1sc(NC(=O)C[C@H](C)n2cc(Br)cn2)c(C(N)=O)c1C 2325822981 AFDPDPXSPWCQRY-NSHDSACASA-N 441.395 4.437 0 50 IIAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)N1CCC(Cc2ccccc2)CC1 660997 PADXAISWWPMFAY-UHFFFAOYSA-N 448.588 4.363 0 50 IIAA CCS(=O)(=O)n1nc(NCc2ccc(Cl)cc2)nc1NCc1ccc(Cl)cc1 1069399 LNCRYCMJSJDSSG-UHFFFAOYSA-N 440.356 4.007 0 50 IIAA O=S(=O)(Nc1cnn(Cc2cccc(Cl)c2)c1)c1ccc(Br)s1 2804423 PVIMFSZPIYCISG-UHFFFAOYSA-N 432.752 4.210 0 50 IIAA CC[C@H](Sc1nnc(-c2ccc(N)cc2)n1C)C(=O)Nc1ccc(Br)cc1 2836692 IXUSRQWWRRSUOX-INIZCTEOSA-N 446.374 4.336 0 50 IIAA O=C1N[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1 8915320 ZNMZCTBQRLPDHG-VBQJREDUSA-N 433.213 4.097 0 50 IIAA Cc1ccc(OCCN(C)C(=O)c2sc3ncnc(NC[C@@H]4CCCO4)c3c2C)cc1 11814993 XLQHIJFGHRXSAN-SFHVURJKSA-N 440.569 4.050 0 50 IIAA COc1cc(CN2CCC(n3nccc3NC(=O)c3ccccc3OC)CC2)ccc1F 12051207 TZQOYTDJDVVKHU-UHFFFAOYSA-N 438.503 4.129 0 50 IIAA CN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)C(=O)[C@H]1Cc2ccccc2O1 12057788 RHSQRVJZLYPKHH-HSZRJFAPSA-N 446.513 4.422 0 50 IIAA CCCCn1c(CN(C)Cc2csc(C)n2)cnc1S(=O)(=O)CCCC(C)C 12206807 UHTSWYFUTPEMOS-UHFFFAOYSA-N 426.652 4.290 0 50 IIAA CCn1nc(C(=O)N(C)Cc2ccoc2)c2c1CC[C@@H](N1CC=C(c3ccccc3)CC1)C2 14532820 DHOIPYGNMNTDRG-HSZRJFAPSA-N 444.579 4.415 0 50 IIAA O=C(Nc1ccnn1C1CCN(C/C=C/c2ccccc2)CC1)c1ccc2c(c1)OCO2 15066060 QIZQKLXAAABKMA-QPJJXVBHSA-N 430.508 4.214 0 50 IIAA CCOC(=O)c1cc(CC)sc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C 19647450 QUHPXKHGIXDGAL-UHFFFAOYSA-N 448.545 4.153 0 50 IIAA O=C(CC[C@H]1CCCN(Cc2ccc3nsnc3c2)C1)NCc1ccc(F)c(F)c1 23478426 SFMFZSUOQMYHCI-OAHLLOKOSA-N 430.524 4.278 0 50 IIAA Cc1nn(C)c2nc(C(C)C)cc(C(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)c12 61722023 DKODOMZRMDPTJF-UHFFFAOYSA-N 426.948 4.177 0 50 IIAA C[C@@H]1CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Cl)cc4)cc3)C(=O)[C@H]2C1 101888657 ZJDAOUVKRNSFRV-XMCHAPAWSA-N 439.895 4.305 0 50 IIAA O=C(Nc1ccc(Br)cc1)C1CCN(c2cc(C(F)(F)F)ncn2)CC1 169772379 OOELIURAGOXQDR-UHFFFAOYSA-N 429.240 4.113 0 50 IIAA CC[C@@H]1CN(C(=O)[C@@H](OCC(F)(F)F)c2ccccc2)CC[C@@H]1NC(=O)OC(C)(C)C 221981621 IOTNOJXHTWTMRM-NJAFHUGGSA-N 444.494 4.458 0 50 IIAA COc1ccc(Nc2nc(C(=O)N[C@H](C)c3cccc(N4CCOC4=O)c3)cs2)cc1 743322297 MYIZJELFQRQTOL-CQSZACIVSA-N 438.509 4.343 0 50 IIAA Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N(C)Cc4cn(C)nc4C)cc3N2)cc1 999365 WLGAUYBFISOIGT-PKOBYXMFSA-N 446.477 4.166 0 50 IIAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(O)c(Br)c3)C2=O)cc1 1144260 GUSLZRMDWNPDEI-SXGWCWSVSA-N 447.310 4.138 0 50 IIAA Cc1c(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c(Cl)c2)oc2ccccc12 2320188 MBHUOGYQISZQHY-UHFFFAOYSA-N 429.929 4.358 0 50 IIAA O=C(Nc1nc2ccccc2s1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 9108890 WUCUIPGDWUUGOQ-LJQANCHMSA-N 427.485 4.142 0 50 IIAA CCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2ccc(OC)c(OC)c2)C1 11753526 VQXVOMXPHYOLDE-DEOSSOPVSA-N 447.478 4.010 0 50 IIAA COc1ccccc1CNC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 12304387 KGLLBGOUNHXQQA-UHFFFAOYSA-N 431.536 4.064 0 50 IIAA CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cc(OC)c(OC)cc2OC)CC1 12458826 KQIRQMOLRHRAPN-UHFFFAOYSA-N 427.541 4.100 0 50 IIAA COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCc2c[nH]c3ccccc23)cc1 15685426 XCDYRPLRLMEVIW-UQQQWYQISA-N 439.515 4.306 0 50 IIAA Cc1c(Cl)cccc1NC(=O)CSc1nc(O)c(C)c(=O)n1-c1ccc(F)cc1 15836754 CWFBIXRNFXKSAK-UHFFFAOYSA-N 433.892 4.078 0 50 IIAA CC(=O)c1ccc(N2CCN(C(=O)c3ccc(-c4ccccc4C)nc3N(C)C)CC2)cc1 19837830 GPKBULWGJDPVFC-UHFFFAOYSA-N 442.563 4.288 0 50 IIAA COc1ccc(CN(CCC(=O)O)C(=O)c2ccncc2)cc1-c1ccc(C(C)=O)cc1 44126443 DXTBVDHREKBSLB-UHFFFAOYSA-N 432.476 4.077 0 50 IIAA Cc1cccc(N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccc(Cl)cc2)c1 101471817 IASATCXIEPJJDH-FIKGOQFSSA-N 432.973 4.149 0 50 IIAA Cc1ccc(N(CN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)C(=O)c2ccccc2)cc1Cl 239284790 CAZYEQBHRKXPQS-AEZRXPCCSA-N 446.934 4.306 0 50 IIAA CC(=O)N1N=C(c2ccccc2F)C[C@@H]1c1ccccc1NS(=O)(=O)c1ccccc1 239882046 DAADXQROVDOBDX-HSZRJFAPSA-N 437.496 4.324 0 50 IIAA COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 247842956 OOJIXUISQDJQLZ-DPDCMNJDSA-N 431.897 4.317 0 50 IIAA C[C@]12CC[C@@H]3[C@H](CC[C@@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2C(=O)COC(=O)CCC(=O)O 253499592 KLRNMIUKAXHHFS-IHXHTVTRSA-N 432.557 4.192 0 50 IIAA biogenic Cc1ccc(C)c([C@@H]2CN(Cc3nc(O)c4cnn(-c5ccccc5)c4n3)[C@H](C)CO2)c1 444200095 WKWLIFQLQIDIDG-GCJKJVERSA-N 429.524 4.100 0 50 IIAA CC1(C)CN(C(=O)NCC2(c3cccc(Cl)c3)CCOCC2)C[C@@H](C(F)(F)F)O1 488032911 AXSAXJMXMOGDAV-INIZCTEOSA-N 434.886 4.140 0 50 IIAA CN1CCN(Cc2cccc(CNC(=O)N3CCC[C@@H]3c3nc4ccccc4s3)c2)CC1 1318235261 VYQIMSNHADXABL-JOCHJYFZSA-N 449.624 4.090 0 50 IIAA O=C(NS(=O)(=O)c1cnc(Cl)s1)c1csc(-c2cccc3ccccc23)n1 2325877097 IXSGQGSMCPVVNJ-UHFFFAOYSA-N 435.939 4.192 0 50 IIAA O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccc(Cl)cc1 671099 IUTAWZHZAUHALD-UHFFFAOYSA-N 440.905 4.081 0 50 IIAA CC(C)OC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1 1122274 ABKCQJLSVDPZEG-UHFFFAOYSA-N 433.327 4.192 0 50 IIAA O=S(=O)(Nc1cnn(Cc2ccccc2Cl)c1)c1ccc(Br)s1 2778701 SIILHLOUGJIENT-UHFFFAOYSA-N 432.752 4.210 0 50 IIAA Cc1cc(C)cc(-n2ncc3c2CCC[C@H]3NC(=O)c2cccc(N3CCOCC3)c2)c1 11937485 VUTPZVKKLWZNEK-XMMPIXPASA-N 430.552 4.133 0 50 IIAA CC(C)[C@@H](NC(=O)c1ccoc1)c1nnc2n1CCN(Cc1cc3ccccc3s1)CC2 11974937 ZXBNHZAWOPHENP-JOCHJYFZSA-N 449.580 4.271 0 50 IIAA C/C(=C\c1ccccc1)CN1CCc2nnc([C@@H](CC(C)C)NC(=O)c3ccco3)n2CC1 12042137 OXKAHCNZPABTOH-YMQJMOIJSA-N 447.583 4.350 0 50 IIAA COc1ccccc1NC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2 17097008 ZVLRETZLXYSJAV-UHFFFAOYSA-N 430.526 4.471 0 50 IIAA Cc1ccc(-c2cc(C(=O)NC[C@H](c3ccc(Cl)cc3)N3CCOCC3)no2)cc1 32622381 ZSLKPRBZOVNIOQ-OAQYLSRUSA-N 425.916 4.107 0 50 IIAA CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@H]3c3nc4ccccc4s3)cc2C[C@@H]1C 229638916 LUSZGLKZRUGRMM-XOBRGWDASA-N 441.578 4.120 0 50 IIAA CC(C)c1ccccc1NC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1c1nccn1C 253424201 BSSLNKFWQPUULB-IBGZPJMESA-N 427.549 4.369 0 50 IIAA Cc1cc(C(=O)NC[C@H](CN2Cc3ccccc3C2=O)c2ccccc2)c2c(C)noc2n1 1775972318 XGPUDQRTRURFAU-HXUWFJFHSA-N 440.503 4.009 0 50 IIAA NC(=O)c1ccc(COc2ccc(-c3ccc(Cn4ccccc4=O)cc3)cc2)c(F)c1 1875309626 FXCXOPCWFKODTK-UHFFFAOYSA-N 428.463 4.381 0 50 IIAA CCNC(=O)[C@H]1CC[C@@](C)(C(=O)Nc2cc(C)nn2Cc2ccc(Cl)cc2)C1(C)C 2100556210 IORVOTZUAIKPHG-JPYJTQIMSA-N 430.980 4.410 0 50 IIAA Cc1ccc(C(=O)N=[S@@]2(=O)CCCN(C(=O)C[C@@H]3CCc4ccccc43)CC2)cc1F 2332238716 JGODNTPAALSBES-QPHCHLROSA-N 442.556 4.095 0 50 IIAA O=C(c1cnc2ccccc2c1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1[C@H]2Cc1ccccc1 2356146154 UXJIFBAJXNVIQB-UMFSSWHCSA-N 435.527 4.440 0 50 IIAA COc1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1Cl 951540 VJNMFFSYBFVOOM-FQEVSTJZSA-N 434.879 4.195 0 50 IIAA CCOc1ccccc1N(CC(=O)Nc1ccccc1F)S(=O)(=O)c1ccc(C)cc1 1171209 PGKZWWWEOOEEJL-UHFFFAOYSA-N 442.512 4.367 0 50 IIAA O=C(N[C@@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl)c1ccco1 3137326 DQHFZIFVNLZOMP-LBPRGKRZSA-N 427.140 4.346 0 50 IIAA O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccccc1C(F)(F)F 14196031 HKRIFKGREKHTLV-UHFFFAOYSA-N 431.380 4.485 0 50 IIAA COc1cc(OC)c(CN2CCN(c3cccc(Cl)c3)CC2)cc1Br 55543804 OJZPCMBUSLYINK-UHFFFAOYSA-N 425.754 4.442 0 50 IIAA O=C(N[C@H]1CCCN(c2cc(-c3ccc(F)cc3)n[nH]2)C1)c1ccc(Br)cc1 169755580 PZIWDSJRTSMMOC-SFHVURJKSA-N 443.320 4.377 0 50 IIAA CC(C)(C)OC(=O)N[C@@](C)(C(=O)Nc1ccc(O[C@H]2CCOC2)cc1)c1ccccc1 170614962 MRIIVWCRATZRMC-GBXCKJPGSA-N 426.513 4.233 0 50 IIAA Cc1ccc([C@@H](NC(=O)OC(C)(C)C)C(=O)NCc2ccc(CN(C)C)c(F)c2)cc1 225488267 FMKHLEURTYAKDN-OAQYLSRUSA-N 429.536 4.078 0 50 IIAA COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1 239412470 SSVTYBKAVUHSGZ-MEZWHVQBSA-N 442.581 4.075 0 50 IIAA CCc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccc(OC)c4)[C@H]3C2=O)cc1 239439200 ZOJIDIFKCOZITF-TZRRMPRUSA-N 428.488 4.309 0 50 IIAA CCCCCCn1c(=O)c(C(=O)Nc2ncc(Br)cn2)c(O)c2ccccc21 299738258 OMXDNQUAHGGCOM-UHFFFAOYSA-N 445.317 4.092 0 50 IIAA O=C(NCC[C@@H]1CCN(C(=O)c2c(Cl)ccnc2F)C1)c1cc(Cl)ccc1Cl 1875383188 KDUCELFVWRLHRU-LLVKDONJSA-N 444.721 4.463 0 50 IIAA COc1cc(CN(CCCO)[C@@H]2CCc3ccccc32)c(Br)cc1C(=O)O 2325853655 YBJWXLQQYYPJHR-LJQANCHMSA-N 434.330 4.028 0 50 IIAA CCCc1cc2c(=O)c(-c3ccc(C(=O)OCC)o3)c(C(=O)OCC)oc2cc1OC 630434 KBLFCQWYJZCGAP-UHFFFAOYSA-N 428.437 4.368 0 50 IIAA biogenic O=C(CSc1nc2ccccc2n1S(=O)(=O)c1ccccc1)c1ccc(F)cc1 1131694 JFORJLFXJLDSJI-UHFFFAOYSA-N 426.494 4.387 0 50 IIAA C[C@H](CCn1cccn1)NC(=O)c1csc2nc(-c3ccc(C(F)(F)F)cc3)cn12 12317645 UHTHVSKOYVUJLZ-CYBMUJFWSA-N 433.459 4.487 0 50 IIAA CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cnn(-c3ccccc3)c2)CC1 12711183 DUFRKIILLAPVCP-UHFFFAOYSA-N 433.552 4.487 0 50 IIAA CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4cccc(O)c4)N(c4ccccc4)O[C@H]3C2=O)cc1 229996913 QQENCQLIBAWUEO-RBZQAINGSA-N 444.487 4.232 0 50 IIAA C[C@H](NC(=O)C(F)(F)C(F)(F)C(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2)[C@@H]1C[C@H]2CC[C@H]1C2 239287392 CRSOEMNMWKABAN-STAFUDLVSA-N 432.502 4.139 0 50 IIAA CC[C@@H]1c2ccccc2CCN1C(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O 733942165 FGMCYQSYEKNANF-KCWPFWIISA-N 441.531 4.143 0 50 IIAA C[C@H](NC(=O)N[C@@H](CO)c1cccc(C(F)(F)F)c1)c1cnn(Cc2ccccc2)c1 1875337038 PKNGGSVZNNAQHM-YWZLYKJASA-N 432.446 4.044 0 50 IIAA O=C(NS(=O)(=O)c1ccc2c(c1)C(=O)CCC2)c1ccc(Sc2ccccc2)cc1 1875343510 LOPSJPBPFBIJRD-UHFFFAOYSA-N 437.542 4.476 0 50 IIAA C[C@H](OC(=O)[C@H]1CC(=O)N([C@@H](C)c2ccccc2)C1)c1nc2cc(Cl)ccc2n1C 2325745096 DQZOFBWKJWQGIO-ZOBUZTSGSA-N 425.916 4.441 0 50 IIAA COc1ccc(N(CC(=O)Nc2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1 821345 NADLPMFODNTYTE-UHFFFAOYSA-N 430.913 4.183 0 50 IIAA COc1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1 2871552 JINQMUXUTBPVIM-UHFFFAOYSA-N 430.913 4.426 0 50 IIAA Cc1n[nH]c(O)c1[C@H](c1ccc(OC(=O)c2ccccc2Cl)cc1)c1c(O)n[nH]c1C 8740874 ODKKXOWWAJVQIU-UHFFFAOYSA-N 438.871 4.214 0 50 IIAA O=C(COc1ccc(Br)cc1Cl)NC1CCN(Cc2ccccc2)CC1 10450866 LJCGFYKBMOIJGQ-UHFFFAOYSA-N 437.765 4.262 0 50 IIAA O=C(c1ccc2oc(CCCc3ccccc3)nc2c1)N1CCC(N2CCC[C@H](O)C2)CC1 12470516 FQCONGPSFPUYHG-QHCPKHFHSA-N 447.579 4.064 0 50 IIAA COC[C@H](C)Nc1cnc2c(c1)c(NC(=O)c1ccco1)c(C(=O)OC)n2CCC(C)C 14744932 PTPFRJNSJWMBDA-HNNXBMFYSA-N 442.516 4.161 0 50 IIAA CC(C)NC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1Cc1cccc(Cl)c1 14985595 MEVQWOSBFDGJMC-PXNSSMCTSA-N 428.989 4.476 0 50 IIAA Cc1cc(C)nc(CCNC(=O)CCc2nnc(Cc3ccc(-c4ccccc4)cc3)o2)n1 23192587 SSGGCDXEPJKGSL-UHFFFAOYSA-N 441.535 4.026 0 50 IIAA CCOc1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc(OCC)c1OCC 55253002 MBGOWBKRHGYZEX-JLHYYAGUSA-N 438.568 4.354 0 50 IIAA Cc1cccn2c(CN(C)[C@@H](C)c3ccon3)c(C(=O)N(C)CCc3ccccc3)nc12 67934253 SJUCJXQDLCOBBN-IBGZPJMESA-N 431.540 4.138 0 50 IIAA Cc1ccc(NC(=O)C(=O)NC2(c3cccc(Br)c3)CCC2)c2cccnc12 170617018 AIOAZBLTQYPPBQ-UHFFFAOYSA-N 438.325 4.440 0 50 IIAA O=C(O)CCNC(=O)c1ccc(NC(=O)/C=C/c2cc(C(F)(F)F)ccc2Cl)cc1 238187789 AEPOKYGULSNYEE-FPYGCLRLSA-N 440.805 4.215 0 50 IIAA Cc1ccc(C(=O)[C@H](C)Oc2ccccc2N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 239247985 XUPKFTWUFMXJGS-PNHXNMKNSA-N 427.500 4.203 0 50 IIAA COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)C(C)(C)C)c(C)o3)cc2)o1 299768183 JYIMAOUOSJNOLQ-UHFFFAOYSA-N 425.485 4.304 0 50 IIAA COc1ccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 655090 MIVCTNDPMCACHI-UHFFFAOYSA-N 438.549 4.454 0 50 IIAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 670572 ZAODSZVYROBZJM-ZDUSSCGKSA-N 443.352 4.184 0 50 IIAA O=C(CCS(=O)(=O)c1ccc(Br)cc1)c1ccc(Br)cc1 732304 VKWZYNTTZWHZES-UHFFFAOYSA-N 432.133 4.258 0 50 IIAA S=C(Nc1ccccc1)Nc1cnn(Cn2cc(NC(=S)Nc3ccccc3)cn2)c1 2799184 IVJXUQQDOARWFS-UHFFFAOYSA-N 448.581 4.203 0 50 IIAA COc1ccc(-c2ccc(C(=O)NC[C@H]3Cc4c(F)ccc(-c5ncccn5)c4O3)o2)cc1 11975746 WOQTZMXNVURHIT-QGZVFWFLSA-N 445.450 4.285 0 50 IIAA CC(C)N(Cc1nccn1C)C(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1 12306695 CDVMFTTUIVFYDZ-UHFFFAOYSA-N 441.963 4.296 0 50 IIAA CC1(C)CC(N2CCC(N3CCC(C(=O)NCc4cccnc4)CC3)CC2)CC(C)(C)C1 12308077 HXGBWXYVQKUCMP-UHFFFAOYSA-N 440.676 4.479 0 50 IIAA CCc1cc2c(=O)n(NC(=O)c3cc(Br)ccc3Cl)c(=S)[nH]c2s1 19642118 QUDQRQHXZQFZAR-UHFFFAOYSA-N 444.763 4.483 0 50 IIAA Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NS(=O)(=O)c1ccc(F)cc1 20294311 WVYQKGDYTIOOFM-UHFFFAOYSA-N 449.376 4.184 0 50 IIAA CC(C)Cn1c(CN(C)CCc2ccccc2)cnc1S(=O)(=O)Cc1ccccc1 20536927 BCUYNSBMJAWKGA-UHFFFAOYSA-N 425.598 4.188 0 50 IIAA O=C1CCN(Cc2ccccc2C(F)(F)F)CCN1Cc1cc2c(cc1Cl)OCO2 55119134 JYFNAKRMYOLKOR-UHFFFAOYSA-N 440.849 4.322 0 50 IIAA COc1ccc([C@H](NCc2ccc(OC)nc2)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1 170606807 VBUBCNLMYHSBJS-UNMCSNQZSA-N 427.545 4.329 0 50 IIAA CCC(=O)N1N=C(c2ccco2)C[C@H]1c1ccccc1NS(=O)(=O)c1ccc(C)cc1 252483341 DZGSAFCDWORODF-NRFANRHFSA-N 437.521 4.477 0 50 IIAA CC1(C)[C@@H](O)CCN1C(=O)c1nc(-c2cccs2)n(-c2cccc(C(F)(F)F)c2)n1 462921053 CRRGBYFAAQJQEO-HNNXBMFYSA-N 436.459 4.000 0 50 IIAA COc1ccc2c(c1)CCCN(C(=O)Cn1cnc3sc(-c4ccccc4)cc3c1=O)C2 728544022 RUTOIGXHYBCYCG-UHFFFAOYSA-N 445.544 4.109 0 50 IIAA Cc1ccc(N2C(=O)/C(=C\Nc3cccc([C@H]4CNC(=O)C4)c3)c3ccccc3C2=O)cc1 771838668 PGHNLXXZWHFVLP-VKINRBECSA-N 437.499 4.239 0 50 IIAA COc1ccc(C(=O)N2CCC[C@@H]2c2cc(C)on2)cc1Oc1ccc(CN)cc1F 1857693683 HKJKTGZPGJGTNJ-LJQANCHMSA-N 425.460 4.359 0 50 IIAA CC(C)(C)c1ccc(C(=O)NCCC(=O)Nc2cccc(OCCn3ccnc3)c2)cc1 2325707848 CBOPFGYNKFJFRR-UHFFFAOYSA-N 434.540 4.018 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2cccc(C(F)(F)F)c2)cc1 655042 SGJWDWOZKFHUMS-UHFFFAOYSA-N 449.454 4.243 0 50 IIAA in-vitro O=C(O)c1ccc(Oc2cccc(Oc3ccc(C(=O)O)c(C(=O)O)c3)c2)cc1C(=O)O 3147034 GQUSLIBGUTZKJZ-UHFFFAOYSA-N 438.344 4.064 0 50 IIAA CCOc1ccccc1NC(=O)CSc1nc(-c2cc(Br)ccc2O)n[nH]1 6573707 QHMWRPVJQXUMMH-UHFFFAOYSA-N 449.330 4.069 0 50 IIAA CC1=C(C)C[C@@H](C(=O)Nc2cc(C(=O)OC(C)C)cc(C(=O)OC(C)C)c2)[C@H](C(=O)O)C1 8454448 ZZAGQSGKZPKVQD-WOJBJXKFSA-N 445.512 4.203 0 50 IIAA O=C(NCCc1ccccc1)c1ccc(OC2CCN(C(=O)[C@@H]3CC=CCC3)CC2)cc1 12057933 GISIHHOBYPWTGC-HSZRJFAPSA-N 432.564 4.385 0 50 IIAA Cc1cccn2c(CN(C)CC[C@H]3CCCCO3)c(C(=O)N(C)CCc3ccccc3)nc12 12301786 HXCKZJUIVQHBCB-HSZRJFAPSA-N 448.611 4.348 0 50 IIAA NC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 17103063 NXZGRUAULRAGJW-NEPJUHHUSA-N 439.320 4.426 0 50 IIAA CNC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccccc1C(F)(F)F 52596043 IHKWJOVWZCMHLH-KSSFIOAISA-N 434.487 4.063 0 50 IIAA CCc1ccc(N2C(=O)c3c(C(=O)OC)nn(C45C[C@H]6C[C@@H](CC(C)(C6)C4)C5)c3C2=O)cc1 100865154 WGEILXJYSGPPEZ-ZKDOXIPUSA-N 447.535 4.348 0 50 IIAA CCOc1ccc(-c2nnc(SCCCN3CCOCC3)n2-c2ccccc2F)cc1 253425463 CTAMVCOZZRSSHD-UHFFFAOYSA-N 442.560 4.287 0 50 IIAA O=C(O)c1ccc(CN2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)cc1 309577017 MYABEGSMNVFJPC-UHFFFAOYSA-N 442.515 4.452 0 50 IIAA CC(C)(C)OC(=O)N1CCC2(CCN(C(=O)c3ccccc3OC(F)(F)F)CC2)C1 328593009 KGCQMSAOTMXWQY-UHFFFAOYSA-N 428.451 4.448 0 50 IIAA O=C(Nc1ccc(Cl)c(Cl)c1)C1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CC1 462327112 MYPAEPCDGLAYNI-UHFFFAOYSA-N 449.306 4.311 0 50 IIAA CNS(=O)(=O)c1ccc2c(c1)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2 1307533649 KRXGYUZMBGIUIV-UHFFFAOYSA-N 438.393 4.195 0 50 IIAA Cc1c(S(=O)(=O)Nc2ccc(=O)n(Cc3ccccc3)c2)sc2cccc(F)c12 1319060899 OFZXCKIBZJDMRP-UHFFFAOYSA-N 428.510 4.360 0 50 IIAA Cc1cc(CNc2ncccc2C(=O)N2CCSC3(CCCCC3)C2)ccc1CO 1875360456 AIWVZKVDQUTFMQ-UHFFFAOYSA-N 425.598 4.386 0 50 IIAA Cc1ccc([C@H](C(=O)NS(=O)(=O)c2c(C)cc(Br)cc2C)C2CC2)cc1 2325841896 IZVROIAUVVVLKF-SFHVURJKSA-N 436.371 4.373 0 50 IIAA Cc1ccc([C@H](NC(=O)c2ccc(Cl)cc2I)C(=O)O)cc1C 2325877583 VIABWPWCKGAQFD-HNNXBMFYSA-N 443.668 4.117 0 50 IIAA CCOC(=O)c1c(NC(=O)[C@@H]2C[C@@H]2c2ccc(C(C)(C)C)cc2)sc(C(N)=O)c1C 695961 DNAPGNWGOOJPFW-HZPDHXFCSA-N 428.554 4.372 0 50 IIAA O=C(c1ccco1)N1CCN(C(=O)c2cc(-c3ccccn3)nc3ccc(Cl)cc23)CC1 2867767 OBUKKGSQMPWBGM-UHFFFAOYSA-N 446.894 4.141 0 50 IIAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCCC1=CCCCC1 3005587 IHHUGWSVMCZUDS-UHFFFAOYSA-N 430.545 4.023 0 50 IIAA Cc1cn2c(C(=O)N(C)CC3CCN(CCc4ccc(Cl)cc4)CC3)csc2n1 12305735 BLWIQBOGOYSDFA-UHFFFAOYSA-N 431.005 4.384 0 50 IIAA Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC(C)C)CN(Cc3c[nH]c4ccccc34)C2)cn1 14539350 FKFAESZCAYYHAO-LEWJYISDSA-N 434.584 4.161 0 50 IIAA Cc1nc(CNC(=O)CCN2Cc3ccccc3O[C@H](c3ccccc3F)C2)cs1 14879088 WVWJFNLOYFCZJB-QFIPXVFZSA-N 425.529 4.233 0 50 IIAA O=C1CC[C@H](CCNCc2cccc(C(F)(F)F)c2)N1[C@@H]1CCN(Cc2ccccc2)C1 14888592 OVSAVFPCSWXTAE-DHIUTWEWSA-N 445.529 4.451 0 50 IIAA Cc1c(C(=O)NCCc2cccnc2)sc2ncnc(NCCc3ccccc3F)c12 15071583 ODDVNAHQVDGFMU-UHFFFAOYSA-N 435.528 4.161 0 50 IIAA CCn1nccc1CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 20614239 BOMGNEGQWHWWNA-UHFFFAOYSA-N 448.386 4.099 0 50 IIAA CC(C)OCCCn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1c(F)cccc1F)C3 20775039 SDALQPQQVXNXBI-OAHLLOKOSA-N 447.551 4.198 0 50 IIAA CCCOc1ccc(Oc2ncccc2CNC(=O)c2nc(-c3cnn(C)c3)oc2C)cc1 437655652 MNAJJKHUNYEDSG-UHFFFAOYSA-N 447.495 4.290 0 50 IIAA O=C(c1ccc(COc2ccc3ccccc3c2)o1)N1N=C(C(F)F)C[C@]1(O)C(F)F 655282 IFXYPTZWCXACCQ-NRFANRHFSA-N 436.361 4.433 0 50 IIAA O=C(Nc1ccc2c(c1)OCO2)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12 2874560 FDLGANNOFJVGCT-UHFFFAOYSA-N 426.354 4.396 0 50 IIAA O=C(Nc1cc(Cl)ccc1Cl)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 2998036 BSROTMKJCPAYKU-UHFFFAOYSA-N 431.316 4.172 0 50 IIAA Cc1ccc2[nH]c([C@H](C)NC(=O)c3ccc(OC4CCN(C(=O)C5CC5)CC4)cc3)nc2c1 11663431 YQPKOAUMWJATPE-KRWDZBQOSA-N 446.551 4.142 0 50 IIAA COc1ccc(-c2ccc(C(=O)N3CCC[C@H](C(=O)c4ccc5c(c4)OCO5)C3)o2)cc1 12226424 JIKNVAWHZNBWDF-SFHVURJKSA-N 433.460 4.419 0 50 IIAA Cc1ccc(C(=O)NCc2nnc(SCc3ccncc3)n2-c2ccc(F)cc2)cc1 12247762 NQLBKSIFXLAPPP-UHFFFAOYSA-N 433.512 4.332 0 50 IIAA COCc1cc(CN(CCc2ccc(OC)cc2)CC2CCN(C)CC2)ccc1OC 12315935 QYHOVEFCDLHMAO-UHFFFAOYSA-N 426.601 4.237 0 50 IIAA O=C(c1ccnc(Cl)c1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@H]1CCCO1 12440145 WGOYJZFSXXCXJY-OAQYLSRUSA-N 445.966 4.408 0 50 IIAA O=C(c1ccc2c3c(cccc13)CC2)[C@H]1CCCN(C(=O)c2ccc3c(c2)OCCO3)C1 12579024 MVFCSRHISQFFFG-FQEVSTJZSA-N 427.500 4.445 0 50 IIAA CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1c[nH]c3ccccc13)CC2 14542650 NKMACIUXISKZJC-UHFFFAOYSA-N 445.567 4.018 0 50 IIAA Cc1cc(C(=O)N(C)[C@@H](Cc2ccccc2)C2CCN(Cc3ccc(F)cc3)CC2)n(C)n1 14878756 OTKWICJQMVLSKY-VWLOTQADSA-N 448.586 4.463 0 50 IIAA COc1cc(CN(Cc2cccnc2)C(=O)c2ccc(C)cc2)ccc1O[C@H]1CCOC1 14986352 PYDUNFPNURZWCV-QHCPKHFHSA-N 432.520 4.409 0 50 IIAA CC[C@@H]1CN(CC(=O)NCc2scnc2-c2ccccc2)Cc2cc(OC)ccc2O1 14994727 IRYGPONRIUDJQJ-LJQANCHMSA-N 437.565 4.108 0 50 IIAA CCOC(=O)c1c(NC(=O)[C@@H]2CC(Cl)=CC[C@@H]2C(=O)O)sc2c1C[C@H](C)CC2 15799692 WMEVKHIFKJNYTR-KGYLQXTDSA-N 425.934 4.222 0 50 IIAA CCOc1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)cc2)cc1 16383050 VXJIQNAKFXRBOU-UHFFFAOYSA-N 440.521 4.171 0 50 IIAA COC(=O)c1cccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)c1 17101393 TXSSHFNFZVVDHO-CSVUYUCVSA-N 437.495 4.218 0 50 IIAA Cc1ccc(-c2cc(C(=O)NC[C@@H](c3ccccc3Cl)N3CCOCC3)no2)cc1 21807592 XXXFATOARWIROS-NRFANRHFSA-N 425.916 4.107 0 50 IIAA Cc1ccc(CN2CC[C@@H](N3CCN([C@H]4CCc5ccccc5C4)CC3)CCC2=O)cc1 23366931 HHGBPIQJSZROKZ-SVBPBHIXSA-N 431.624 4.051 0 50 IIAA Cc1cccc(CN2CCC(N3CCC(C(=O)NCCCC4CCCC4)CC3)CC2)n1 55271794 DZYWEFWNEUMMFZ-UHFFFAOYSA-N 426.649 4.153 0 50 IIAA C[C@H](O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 103124650 GXPFQRBXPWMUDN-JRRRGCKWSA-N 429.903 4.272 0 50 IIAA CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)Nc1nnc([S@@](=O)Cc2ccccc2)s1 170609115 CWOLCQOYMLFZQF-BAKZXQNTSA-N 430.382 4.376 0 50 IIAA CCOc1cc(CNc2ccccc2OC(F)(F)F)ccc1O[C@@H](C)C(=O)N(C)C 170679462 ASIBNTRGZDZANN-AWEZNQCLSA-N 426.435 4.452 0 50 IIAA Cc1cc(-c2nc3cnc(C4CCOCC4)cc3n2[C@@H](C)c2ccccc2)nn(C)c1=O 221135257 QNFGQQDKBYVNAS-KRWDZBQOSA-N 429.524 4.004 0 50 IIAA C[C@H](CNC(=O)CCc1c[nH]c2ccccc12)N(C)C(=O)CCc1c[nH]c2ccccc12 225558225 IAILSSSBSAYWNK-GOSISDBHSA-N 430.552 4.178 0 50 IIAA C[C@H](Oc1ccc(Br)cc1)C(=O)N1CCC[C@@H](c2ncc3n2CCCC3)C1 225711229 YGFRAVYEDXRKIC-JKSUJKDBSA-N 432.362 4.155 0 50 IIAA O=C(/C=C/c1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 996656 WCXMAKLFSZOKSH-VGOFMYFVSA-N 448.479 4.222 0 50 IIAA COc1cccc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 1219379 XBKUCCZNFOCRGQ-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA COc1ccccc1CCNC(=O)[C@H]1CC12CCN(Cc1c[nH]nc1-c1ccccc1)CC2 11789281 IWQDUCUOGBQUJN-HSZRJFAPSA-N 444.579 4.046 0 50 IIAA CCc1nc(C)ccc1OCC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccn1 11936958 JBKVFLNRXWPKAD-AREMUKBSSA-N 426.520 4.382 0 50 IIAA OC[C@@]1(Cc2ccc(F)cc2F)CCCN(Cc2ccc(Oc3ncccn3)cc2)C1 12053062 GOGYDIJEXXDSLB-XMMPIXPASA-N 425.479 4.364 0 50 IIAA COc1ccc(C(=O)N2CCC(n3nccc3NC(=O)Nc3ccccc3OC)CC2)cc1 12207208 PYOIGEBBNDEDJA-UHFFFAOYSA-N 449.511 4.022 0 50 IIAA O=C(CCc1nnc(-c2ccc3c(c2)OCO3)o1)N1CCC[C@@H]1c1nc2ccccc2s1 12313760 KADTVYPDUCGYNY-MRXNPFEDSA-N 448.504 4.371 0 50 IIAA COc1ccc(NC(=O)CCC2CCN(C(=O)[C@@H](OC)c3ccccc3)CC2)c(OC)c1 12387141 KFKPTBPXPJZGRG-DEOSSOPVSA-N 440.540 4.049 0 50 IIAA O=C(c1ccc(Cl)cc1OC1CCN(Cc2ccc(CO)o2)CC1)N1CCCCC1 12573500 RZQGFMVXHJKPAD-UHFFFAOYSA-N 432.948 4.095 0 50 IIAA COc1cccc(CNC(=O)CC[C@@H]2CCCN(C(=O)c3ccc(F)c(Cl)c3)C2)c1 15065468 UGTIJLWEIQCMST-INIZCTEOSA-N 432.923 4.437 0 50 IIAA CCOC(=O)[C@@]1(Cc2cccc(Cl)c2)CCCN(C(=O)CCc2scnc2C)C1 15079533 AJIIAZIPCXVQKP-JOCHJYFZSA-N 434.989 4.452 0 50 IIAA CCOCCCN1C(=O)CC[C@@H]2CN(C(=O)c3cccc(-c4cccc(F)c4)c3)CC[C@@H]21 19720599 MEZFRYJWULOLKR-VWNXMTODSA-N 438.543 4.372 0 50 IIAA CCOC(=O)C1=C(Nc2ccc(C)cc2)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1c1ccccc1 32106509 KYSRVHAIFGMNEQ-KJOQGJGQSA-N 437.536 4.342 0 50 IIAA O=C(Nc1ccc(Br)cc1)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 101078846 QUKKDAOPMBDDHQ-KODHJQJWSA-N 439.309 4.237 0 50 IIAA CC(=O)N1N=C(c2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2)C[C@@H]1c1ccco1 225514627 RQCQHIVRRTUKLT-HXUWFJFHSA-N 443.912 4.431 0 50 IIAA CCc1ccc([C@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2nnc(C)n2C2CC2)cc1 225732706 CJANHEXNPIXTMO-OAQYLSRUSA-N 425.577 4.278 0 50 IIAA CC(=O)[C@@H]1[C@H](C(=O)c2ccncc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=C(C)c3ccccc3N12 252517671 OJNVTMSOKHBJLS-NXNJFABFSA-N 449.510 4.034 0 50 IIAA COc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3cccc(F)c3)C2)cc1OC 408525729 XTMJPJNYVWNCGR-OAQYLSRUSA-N 440.496 4.383 0 50 IIAA Cc1ccc2nc(-c3cccnc3)cc(C(=O)N[C@H]3CCCN(C(=O)c4ccco4)C3)c2c1 825206807 QOYPEVBZFWHNIG-IBGZPJMESA-N 440.503 4.233 0 50 IIAA CN1CCC(Oc2ccc(C(=O)N3CC[C@H]4[C@@H](CCCN4Cc4ccccc4)C3)cc2)CC1 1875325266 KOOVQSXWQDUMEW-IGKIAQTJSA-N 447.623 4.286 0 50 IIAA O=C(NCCCCO)c1cccc(-c2ccc3[nH]c(O)c(-c4cccs4)c(=O)c3c2)c1 2356144737 KNZCETVBVPNNCG-UHFFFAOYSA-N 434.517 4.132 0 50 IIAA COc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2cccc(C)c2)n1C 1127704 LXQJASGXPLFXLI-UHFFFAOYSA-N 432.933 4.095 0 50 IIAA Cc1ccc(CN(c2ccc(C(=O)N3CCc4ccccc4C3)cc2)S(C)(=O)=O)cc1 1138105 FWOCJWPTQMHOFJ-UHFFFAOYSA-N 434.561 4.160 0 50 IIAA CCOC(=O)c1sc(NC(=O)[C@H](CC)OC(=O)c2cc(C)nc3ccccc23)nc1C 1164054 FCESTCPFOKCXSE-KRWDZBQOSA-N 441.509 4.059 0 50 IIAA CCc1cccc(CC)c1NC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1 2858412 RIUAHKRJPZBCLM-UHFFFAOYSA-N 444.597 4.440 0 50 IIAA COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(C(F)(F)F)cc1 8843524 GWWPFBKQWAKMDC-GOSISDBHSA-N 429.402 4.233 0 50 IIAA CSCCC(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(C(=O)C2=CCCC2)CC1 11880661 XGPQTDVSMPSVCZ-QFIPXVFZSA-N 432.605 4.297 0 50 IIAA Cc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(C(C)C)nc(N)n2)n1 12373324 OTZJDWCVGULCNT-HSZRJFAPSA-N 426.524 4.155 0 50 IIAA COc1cccc(CNC(=O)CC[C@@H]2CCCN(Cc3nc(-c4ccccc4)no3)C2)c1 12761684 AGXIIAPREQWHEN-IBGZPJMESA-N 434.540 4.054 0 50 IIAA CCOC(=O)c1nn(Cc2ccccc2)c2c1CN(Cc1c[nH]nc1-c1ccccc1)CC2 14745931 VNHKCSXJFCLPAR-UHFFFAOYSA-N 441.535 4.057 0 50 IIAA COc1cccc(CN2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)NC(C)C)c1OC 14991894 USYHXJHOEICYLR-UXHICEINSA-N 432.561 4.103 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2)c2cc(C)ccc2C)cc1 15768884 BUDJYVGGNSYCGI-UHFFFAOYSA-N 436.577 4.466 0 50 IIAA C[C@H]1CN(C2CCN(Cc3nc(C(c4ccccc4)c4ccccc4)no3)CC2)C[C@@H](C)O1 15962416 TVKCFCZANTZCSU-OYRHEFFESA-N 446.595 4.323 0 50 IIAA Cc1cc(-c2ccc(NC(=O)CCCC(=O)O)c(C)c2)ccc1NC(=O)CCCC(=O)O 16320058 MJYRPRFCUNUXIH-UHFFFAOYSA-N 440.496 4.357 0 50 IIAA O=C(O)[C@@H]1C2CCC(CC2)[C@H]1C(=O)Nc1sc2c(c1C(=O)N1CCCCC1)CCCC2 19641709 NKEOQCWUXVQESO-NRERDWFFSA-N 444.597 4.329 0 50 IIAA COc1ccc(CN2CCN(C(=O)Cc3ccccc3)CC2)cc1OCc1ccccc1 19789953 AHBAPMULBTUFON-UHFFFAOYSA-N 430.548 4.161 0 50 IIAA O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ccnc(N3CCCCC3)n2)CC1 72442234 CHPOLICQBOMYMA-UHFFFAOYSA-N 427.552 4.096 0 50 IIAA COCc1nn2c(nnc3c(=O)n([C@@H]4CCC[C@@H](C)[C@@H]4C)ccc32)c1-c1ccc(F)cc1 106234360 GUAXNPTVJIEBCT-ZRGWGRIASA-N 435.503 4.389 0 50 IIAA COc1ccc(C2=NN(S(C)(=O)=O)[C@@H](c3cc4cccc(OC)c4nc3Cl)C2)cc1 170612458 HQRVPPGLOZBMLZ-GOSISDBHSA-N 445.928 4.016 0 50 IIAA Cc1cc(CNC[C@H](O)COc2ccc(F)c(F)c2)cc(C)c1OCc1ccccn1 237631672 ULRAAMOYSPJVGK-FQEVSTJZSA-N 428.479 4.085 0 50 IIAA CCN(C(=O)Nc1ccccc1N1C[C@H](C)O[C@@H](C)C1)[C@H]1CCN(Cc2ccccc2)C1 252510586 ALGDMLUEZYZRDO-FUDKSRODSA-N 436.600 4.429 0 50 IIAA O=C(CCCc1nc(O)c2ccccc2n1)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@@H]21 390828800 UMQHKUNKYFBVNO-LEQUEVMJSA-N 446.595 4.080 0 50 IIAA biogenic Cn1c(O)nc2ncc(-c3cccc(C(=O)N4CCC[C@]5(C4)OCc4ccccc45)c3)cc21 483840356 OPPARVGFIYMOAT-AREMUKBSSA-N 440.503 4.003 0 50 IIAA Cc1nccn1CC1(CNC(=O)[C@@H]2CCCC[C@@H]2C(=O)Nc2ccc(Cl)cc2)CC1 1615817425 FBPYFRCNPIVLCR-UXHICEINSA-N 428.964 4.186 0 50 IIAA Cc1cc(=O)c(O)c(-c2nc(-c3cccnc3-n3cnc(Cl)n3)[nH]c2-c2ccccc2)o1 1776111657 JRIWYIFEJXDZLX-UHFFFAOYSA-N 446.854 4.007 0 50 IIAA Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 671349 LZXTYHSNIUWPHX-UHFFFAOYSA-N 436.961 4.231 0 50 IIAA CCOC(=O)c1ccc(COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1 1120984 SRZHYNYJMVVMEI-UHFFFAOYSA-N 429.428 4.021 0 50 IIAA COC(=O)c1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)c1C 2875343 UFLJDTCXZHISTH-UHFFFAOYSA-N 438.505 4.143 0 50 IIAA CC[C@H](COC)NC(=O)c1sc2ncnc(NCCc3c[nH]c4ccccc34)c2c1C 12212588 BJYZOEUPGZWSTD-MRXNPFEDSA-N 437.569 4.290 0 50 IIAA C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 12380755 XATOJAGZEQRSNP-SECBINFHSA-N 441.258 4.318 0 50 IIAA O=S(=O)(c1ccc(F)c(Cl)c1)N1CCC(CO)(CCCc2ccccc2)CC1 12473271 BEFICDKYPZCYBA-UHFFFAOYSA-N 425.953 4.265 0 50 IIAA Cc1cccc([C@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2C(=O)c2ccsc2)c1 170612571 VHLRBWUGTGSVEV-OAQYLSRUSA-N 439.562 4.420 0 50 IIAA Cc1coc2c(C)c3oc(=O)c(CC(=O)NC[C@@H]4CCCN5CCCC[C@@H]45)c(C)c3cc12 170613369 IBKWTWBXROGHHK-AVRDEDQJSA-N 436.552 4.388 0 50 IIAA CC(C)CCOc1ccc(S(=O)(=O)Nc2cc(C[S@](C)=O)ccc2Cl)cc1 225395758 FICBSQYUKIKLII-SANMLTNESA-N 429.991 4.444 0 50 IIAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1 226989219 BFNZJMMKTNKZMB-RBZQAINGSA-N 444.487 4.063 0 50 IIAA Cc1ccc(N2C[C@H](C(=O)Nc3nnc(SCc4cccs4)s3)CC2=O)cc1 248087567 FPQDNLUCZWBZPG-CYBMUJFWSA-N 430.580 4.192 0 50 IIAA CC[C@@H](C)n1ncc(C(=O)Nc2cc(NC(=O)CN3CCCC[C@H]3C)ccc2F)c1C 478644315 MHQZKEPRZWJUPG-HZPDHXFCSA-N 429.540 4.367 0 50 IIAA COc1ccc([C@@H](CC(=O)NCc2cccc3[nH]ccc23)c2cc3c(cc2O)OCO3)cc1 824654462 JNAXJMULOWOKCR-HXUWFJFHSA-N 444.487 4.449 0 50 IIAA biogenic Cc1ccccc1OCCCN(C)C(=O)c1c(N2CCOCC2)noc1-c1ccccc1 1704331712 UBSGOBMFJSRIJU-UHFFFAOYSA-N 435.524 4.028 0 50 IIAA O=C(CS(=O)(=O)Cc1cccc(Br)c1)Nc1cc2c(cc1Cl)CCC2 1857531114 JCEVZOKZHOJVBY-UHFFFAOYSA-N 442.762 4.145 0 50 IIAA CN(C(=O)COC(=O)[C@@H](O)Cc1cccc(Cl)c1)C(c1ccccc1)c1ccccc1 1875263404 HLUBYNAEOMCKKO-QFIPXVFZSA-N 437.923 4.035 0 50 IIAA C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C(=S)Nc1cccc(C(N)=O)c1)OCCO3 1875341125 HIDZDXTXTHFYBB-HNNXBMFYSA-N 437.565 4.142 0 50 IIAA COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C)cc1 686681 NQHRLECNEDEKLF-UHFFFAOYSA-N 437.352 4.452 0 50 IIAA COC(=O)C1=CN(C[C@H]2CCCO2)C=C(C(=O)OC)C1c1cccc(Oc2ccccc2)c1 1184445 YIAUKNRBPUPATJ-OAQYLSRUSA-N 449.503 4.171 0 50 IIAA COC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc(C(C)C)cc3)o2)cc1 2836643 NHBCERFIHKWUSB-UHFFFAOYSA-N 441.509 4.289 0 50 IIAA CCOc1ccccc1N(CC(=O)Nc1c(F)cccc1F)S(=O)(=O)c1ccccc1 2851214 QSSMCWKVNCIZSU-UHFFFAOYSA-N 446.475 4.198 0 50 IIAA COc1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)cc1 3123276 HNLBXGDFCITBLY-OAHLLOKOSA-N 432.760 4.108 0 50 IIAA CCc1ccc(-c2nc(C[S@](=O)CC(=O)NCCc3ccc(Cl)cc3)c(C)o2)cc1 8583476 WNNVKIVCAYQSJX-SSEXGKCCSA-N 444.984 4.473 0 50 IIAA O=C(CCc1nnc(Cc2c[nH]c3ccccc23)o1)N1CCCC[C@H]1CCc1ccccn1 11754218 AOVJEKNHYHEXBP-NRFANRHFSA-N 443.551 4.483 0 50 IIAA Cc1nc(C(=O)N(CC2CCN(Cc3ccccc3C)CC2)C[C@@H]2CCCO2)cs1 11817518 HXFPFOOENOCCHR-QFIPXVFZSA-N 427.614 4.293 0 50 IIAA COc1ccccc1-n1c(=O)n(Cc2ccc(F)cc2Cl)c(=O)c2c(C)cc(C)nc21 20353629 LTZJJSUFWUJSLP-UHFFFAOYSA-N 439.874 4.014 0 50 IIAA c1ccc(N2CCN([C@@H]3CCCN(Cc4ccc(Oc5ncccn5)cc4)C3)CC2)cc1 23373224 DHMCRMMPHLXVOL-XMMPIXPASA-N 429.568 4.056 0 50 IIAA C[C@H]1C[C@@H](C)CN(C(=O)c2cc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)ccc2Cl)C1 44122813 JIDZJTLPNGYJFY-WNKDZCFJSA-N 427.010 4.125 0 50 IIAA COc1cc(OC)c(CN2CCN(c3ccccc3Cl)CC2)cc1Br 55543532 XSLYEOJYUDTOPT-UHFFFAOYSA-N 425.754 4.442 0 50 IIAA CCc1ccc(N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccc(C)cc2)cc1 101468226 ZAJNLKHSMRFHBV-JTAQYXEDSA-N 426.582 4.058 0 50 IIAA Cc1cc(OC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c2)ccc1Cl 239235881 WXRYYMGOTHPHRG-DVBWKPSCSA-N 433.891 4.425 0 50 IIAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2OC(=O)CCN1CCOCC1 252695097 UXZOQOXHDQJUIB-XCVFGXLCSA-N 427.585 4.185 0 50 IIAA biogenic O=C1CCCN(S(=O)(=O)c2cc(Br)cc3cccnc23)c2ccccc21 253429623 UBLCBKRTCFHZTG-UHFFFAOYSA-N 431.311 4.169 0 50 IIAA COc1cc2cc(CNCCc3ccccn3)c(=O)n(Cc3ccc(C)cc3)c2cc1OC 299777321 NIABGOZHLATYKF-UHFFFAOYSA-N 443.547 4.103 0 50 IIAA O=C(Nc1ccc(Cl)cn1)C1CCN(CCc2nc(-c3cccc(Cl)c3)no2)CC1 303782003 OMVYLTVMTZWOOQ-UHFFFAOYSA-N 446.338 4.332 0 50 IIAA COc1cccc([C@@H]2[C@H](c3nc(-c4ccc(N(C)C)c(F)c4)no3)CC(=O)N2C2CC2)c1 445237496 XZVMDYSWEBCOFE-XMSQKQJNSA-N 436.487 4.170 0 50 IIAA COC[C@@H]1CCCN(S(=O)(=O)N(Cc2cc(C)c(OC)cc2C)C2CCCCC2)C1 1506401898 KNFQKBLNDHDUHV-HXUWFJFHSA-N 438.634 4.050 0 50 IIAA O=C(N[C@@H]1C[C@@H]2OCCC[C@@H]21)c1cc(-c2ccncc2)nc2ccc(Br)cc12 1875264607 CMRJFEUVJODQKF-LPTQZCDUSA-N 438.325 4.357 0 50 IIAA CCOc1ccc(C(=O)NCC(=O)Nc2ccc([C@]3(C)CC3(F)F)cc2)cc1OCC 1875337015 NJANRQMQMKXAKZ-QFIPXVFZSA-N 432.467 4.149 0 50 IIAA O=C(O)C1(C(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)CC2(CCC2)C1 2325818410 ILTBAELTJNBLKV-UHFFFAOYSA-N 435.343 4.470 0 50 IIAA CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1 844475 LDLPKQZXMLOWTM-SFHVURJKSA-N 435.263 4.093 0 50 IIAA Cc1cccc(NC(=S)NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)c1 1003253 JREBPDFAOXFDBB-UHFFFAOYSA-N 429.343 4.129 0 50 IIAA COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)ccc1OCCC(C)C 1160442 YVGOGUJCGPCWJT-QHCPKHFHSA-N 438.524 4.491 0 50 IIAA O=C(Cc1ccccc1)NC(=S)Nc1ccc(I)cc1Cl 1180582 ALVWLYJEMXWCMZ-UHFFFAOYSA-N 430.698 4.000 0 50 IIAA CC(C)c1ccc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1 10510357 YULKYSCEOHWJOS-UHFFFAOYSA-N 432.450 4.122 0 50 IIAA CCN(Cc1ccccc1)C(=O)c1cc(-c2cc(OC)ccc2OC)cc(-n2cnnn2)c1 12154686 GCCUBTIYIZCUPZ-UHFFFAOYSA-N 443.507 4.009 0 50 IIAA CC1(C)C[C@H](NC(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)CCO1 12224409 MONCKBOHKBQXBD-HSZRJFAPSA-N 436.596 4.460 0 50 IIAA CC(C)c1c(C(=O)N2CCN(c3ccccc3)CC2)cnn1-c1nccc(-c2ccco2)n1 15003053 IRABBCRBVZBBEG-UHFFFAOYSA-N 442.523 4.008 0 50 IIAA Cc1cccc(-n2cc(CN3CCN(Cc4nccn4C)CC3)c(-c3cccc(F)c3)n2)c1 22932996 BKWIAAHRGPGSJH-UHFFFAOYSA-N 444.558 4.038 0 50 IIAA O=C(NCc1noc(-c2ccc(C(F)(F)F)cn2)n1)Nc1cccc(C(F)(F)F)c1 91694982 DFMNEQMUWMBYFV-UHFFFAOYSA-N 431.296 4.491 0 50 IIAA C[C@@H]1C=CC[C@H]2C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(Cl)cc4)c3)C(=O)[C@@H]12 239433644 YGJHETJKGOEWDE-MMACOIQUSA-N 437.879 4.081 0 50 IIAA CN1CCC[C@H](COC(=O)c2ccc(CNC(N)=O)cc2)[C@H]1c1ccc(C(F)(F)F)cc1 240333494 FDPGNVYSDLXEBN-UYAOXDASSA-N 449.473 4.114 0 50 IIAA O=C(C[C@H]1N=C(O)N(Cc2ccccc2)C1=O)NCCC(c1ccccc1)c1ccccc1 252539460 OAXUOIMKQBWYFI-XMMPIXPASA-N 441.531 4.040 0 50 IIAA CCOc1cc(-c2noc(-c3cc4n(n3)C[C@H](c3ccc(OC)cc3)OC4)n2)ccc1OC 263616919 LEXYRQOALDLNDN-JOCHJYFZSA-N 448.479 4.288 0 50 IIAA O=C(N[C@@H](Cc1ccccc1)C(=O)N1CC(c2nc3ccccc3s2)C1)c1cccs1 465591388 DLXAPKOOUIXASN-IBGZPJMESA-N 447.585 4.325 0 50 IIAA Cn1ncc(C(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)CC(C)(C)C2)c1Cc1ccccc1 2325825573 VQUKBKDYPBPGFD-LJQANCHMSA-N 440.588 4.024 0 50 IIAA CC(C)c1scnc1C(=O)N=[S@@](C)(=O)C1CCN(C(=O)[C@H](C)c2ccccc2)CC1 2332238487 ATVLBOPFCMVFSG-JTBPQFFMSA-N 447.626 4.299 0 50 IIAA COC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 1051912 VPDZTVHRLCXPGY-UHFFFAOYSA-N 438.505 4.143 0 50 IIAA CCN(CC)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OC)cc1 1173173 LCWSNMFFXLCCFX-UHFFFAOYSA-N 436.375 4.431 0 50 IIAA O=C(Cn1ncc2c3ccccc3n(Cc3cccc(Cl)c3)c2c1=O)N1CCCCCC1 8610907 APJNIPKPAGHDGO-UHFFFAOYSA-N 448.954 4.456 0 50 IIAA Cc1ccc(N(C[C@H](O)CN2CCCCC2)S(=O)(=O)c2ccc3ccccc3c2)cc1 8731990 MNXIYACIZQNNIN-XMMPIXPASA-N 438.593 4.190 0 50 IIAA CN1CCC[C@H](CN(C)Cc2cn(Cc3ccccc3)nc2-c2ccc3c(c2)OCO3)C1 11843394 BQKOWUJRGQHUQO-NRFANRHFSA-N 432.568 4.101 0 50 IIAA CN(Cc1nc2ccccc2s1)C(=O)CC[C@]1(Cc2ccc(F)cc2)CCC(=O)N1 12157333 IFRHIXWSQVBKAI-QHCPKHFHSA-N 425.529 4.066 0 50 IIAA O=C(NCCCc1ccncc1)[C@H]1CC12CCN(C(=O)Cc1cccc3ccccc13)CC2 12211581 DDHFHZOLBHQAEA-RUZDIDTESA-N 441.575 4.155 0 50 IIAA C[C@@H](Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1ccc2ccccc2c1 12364863 XFPXURTXEAZLED-QGZVFWFLSA-N 444.560 4.341 0 50 IIAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(C(=O)c2ccccc2F)CC1 15073930 JTNHCBUWKAHKKP-UHFFFAOYSA-N 437.475 4.152 0 50 IIAA O=C(CC[C@@H]1CCCN(Cc2ccc(Cl)cc2)C1)N1CCN(c2ccccn2)CC1 19229175 ASGOESCRDRVRRQ-FQEVSTJZSA-N 426.992 4.076 0 50 IIAA O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)O[C@H]1CO[C@@H](c2ccccc2)C1 1875265170 ZXFGWSQGWKPRIC-UYAOXDASSA-N 432.501 4.198 0 50 IIAA COCCOc1cccc(-c2nc(-c3c[nH]cc(Cl)c3=O)n(C[C@H](C)C3CC3)n2)c1 1875349413 WGNDZHTUSGLMNV-AWEZNQCLSA-N 428.920 4.025 0 50 IIAA Cc1noc2nc(-c3ccccc3Cl)cc(C(=O)Nc3ccc(C4(O)COC4)cc3)c12 2325731508 FUBVXMQQZUNXEX-UHFFFAOYSA-N 435.867 4.322 0 50 IIAA CC[C@H](Oc1ccccc1)C(=O)NC1CCC(NC(=O)[C@H](CC)Oc2ccccc2)CC1 695664 IMDCXNKHQBOCER-WVYIWEFDSA-N 438.568 4.245 0 50 IIAA O=C(CCCNC(=O)OCc1ccccc1)Oc1ccc2c3c(c(=O)oc2c1)CCCC3 2285725 GRNDJPJPSBXPTH-UHFFFAOYSA-N 435.476 4.284 0 50 IIAA CCOc1ccc(CNC(=O)CCCN2C(=O)[C@H](c3ccccc3)Oc3cccnc32)cc1 9114940 GFIYLKFUEKABPO-DEOSSOPVSA-N 445.519 4.044 0 50 IIAA O=C(CCC1CCN(C(=O)CC2=CCCCC2)CC1)N[C@H]1CCN(Cc2ccccc2)C1 11813354 VWDOOVSBGKJVLD-VWLOTQADSA-N 437.628 4.286 0 50 IIAA CN(C)c1ccccc1C(=O)NC[C@@H]1CCC2(CCN(CCCc3ccccc3)CC2)O1 11840810 OGKUYEVFZAUMTE-QHCPKHFHSA-N 435.612 4.129 0 50 IIAA Cc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](NCCc2ccccc2F)C4)n1 12181636 TVBDBNLJTKYRNM-GOSISDBHSA-N 448.567 4.038 0 50 IIAA COc1ccc(C[C@@]2(CCC(=O)NCCc3ccc(C(F)(F)F)cc3)CCC(=O)N2)cc1 15068745 HFSGEHCNGWWGRL-HSZRJFAPSA-N 448.485 4.044 0 50 IIAA Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ccc(-n4cncn4)c(Cl)c3)sc21 20617046 DFWQXRVSLLXPMN-UHFFFAOYSA-N 426.811 4.140 0 50 IIAA COc1ccc([C@@H]2C3=C(Oc4c2c(=O)oc2ccccc42)[C@H]2C=CC=C[C@H]2OC3=O)cc1 35339316 RXPQRHFMXYPCME-ILZDJORESA-N 426.424 4.248 0 50 IIAA COc1cccc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)c1 226820772 FSPQQKSLNXBBCG-BHDDXSALSA-N 434.879 4.400 0 50 IIAA O=C(COc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1)c1ccc(Cl)cc1 239175820 QRDLPSZMMSSSQB-ZNHHMURHSA-N 433.891 4.159 0 50 IIAA COc1ccc(NC(=O)[C@@](C)(O)c2ccccc2C(F)(F)F)cc1N1CCCCC1=O 253405750 QEORRGLHVQXGRB-NRFANRHFSA-N 436.430 4.077 0 50 IIAA Cc1ccc(CNC(=O)C2CCN(C(=O)NCCc3ccccc3C(F)(F)F)CC2)cc1 475115685 ZCTFISBKSIRWOA-UHFFFAOYSA-N 447.501 4.294 0 50 IIAA N[C@@H]1CCO[C@@H]([C@H]2CCCN(C(=O)c3csc(-c4ccc(Cl)cc4Cl)n3)C2)C1 1775988958 UVADMDMBBNVPOC-WPKBUWHJSA-N 440.396 4.475 0 50 IIAA O=C(O)c1csc([C@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)CCO2)n1 1857781080 OMUCYCXWBYPPLX-HXUWFJFHSA-N 436.489 4.164 0 50 IIAA C[C@H](N=c1[nH]c(CCNC(=O)C(F)(F)F)cs1)c1nc(-c2ccccc2)cs1 1875329592 DYHSXUBTYNJSBP-NSHDSACASA-N 426.489 4.083 0 50 IIAA NC(=O)Nc1cccc2c1CCCN2CC(=O)N1c2ccccc2CCc2ccccc21 2325748879 FWNBXSKINPBBOS-UHFFFAOYSA-N 426.520 4.393 0 50 IIAA O=S(=O)(c1cnn(-c2ccc(Cl)c(F)c2)c1)N1CCC[C@H]1c1cc(F)ccc1F 2325818781 ZBOYJLLUZLAOBA-IBGZPJMESA-N 441.862 4.469 0 50 IIAA Cc1ccc(OCC(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2C)cc1 1186483 DWIGVVSRWVCQGF-UHFFFAOYSA-N 432.505 4.399 0 50 IIAA O=C(CSc1nc2ccccc2s1)Nc1ncc2c(n1)C[C@H](c1ccco1)CC2=O 2236330 NKARQIXOVXZZAL-LBPRGKRZSA-N 436.518 4.323 0 50 IIAA CCc1nc(C)c(C(=O)N2CCCC[C@H]2C(=O)Nc2cccc(-c3nnc(C)s3)c2)o1 12025761 YEKULAIUAJANDA-KRWDZBQOSA-N 439.541 4.006 0 50 IIAA Cc1ccc2c(CN3CCN(Cc4cccc(Br)c4)CC3)cc(=O)oc2c1 22752971 IMOMMVGDAJNVCK-UHFFFAOYSA-N 427.342 4.182 0 50 IIAA biogenic,in-vitro CSc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCCCC3)nn2)cc1 65365366 LROYNVVAVXOMJB-SFHVURJKSA-N 434.569 4.157 0 50 IIAA Cc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NCc1ncnn1-c1ccccc1 467927577 RPIPASCIKGRQNW-UHFFFAOYSA-N 434.503 4.358 0 50 IIAA COC(=O)[C@H](NC(=O)c1cccnc1OCc1ccccc1F)c1ccc(Cl)c(F)c1 1356577009 SPSTUEMOTQQTQY-LJQANCHMSA-N 446.837 4.236 0 50 IIAA COc1ccc2[nH]cc([C@H](C)CNC(=O)Nc3ccc(S(=O)(=O)C(C)C)cc3)c2c1 1875352047 RHHDACDTTNPWND-OAHLLOKOSA-N 429.542 4.284 0 50 IIAA CCOc1ccccc1C(=O)N[C@H]1CCN(C(=O)c2nc(Cl)ccc2Cl)C[C@H]1C 1875383173 JUOWKQLVQXDZSN-CJNGLKHVSA-N 436.339 4.068 0 50 IIAA CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(F)cc4)cc3C2=O)cc1 1155107 WKBXGIDYYACSJZ-UHFFFAOYSA-N 447.418 4.065 0 50 IIAA CCOC(=O)c1c(NC(=O)c2cc3ccccc3cc2OC)sc(C(=O)OC)c1C 1156456 AWHFTRXWRNVNHR-UHFFFAOYSA-N 427.478 4.434 0 50 IIAA O=C(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OCc1ccccc1 2539219 OQGAELAJEGGNKG-QHCPKHFHSA-N 445.471 4.112 0 50 IIAA Cc1cnn([C@@H](C)c2nnc(S)n2-c2cnn(Cc3ccc(Cl)cc3Cl)c2)c1 2808562 RTXDOORFYWZYPI-LBPRGKRZSA-N 434.356 4.222 0 50 IIAA COc1ccc(CN(C)Cc2ccccc2OC[C@@H](O)CN2CCCCC2)c2cccnc12 12026917 LETQJIRRNNNTCG-QHCPKHFHSA-N 449.595 4.101 0 50 IIAA O=c1c2cnc3nc(-c4ccccc4Cl)nn3c2ccn1Nc1nc2ccccc2s1 12390177 OMOJGAZSNFYAFR-UHFFFAOYSA-N 445.895 4.245 0 50 IIAA Cc1csc(CNC(=O)c2cnn(-c3ncc(C)c(-c4cccs4)n3)c2C2CC2)n1 12453688 ZCOYCAMGPUQYBK-UHFFFAOYSA-N 436.566 4.272 0 50 IIAA CCn1ncc(CN(CC2CCN(C3Cc4ccccc4C3)CC2)C[C@H]2CCCO2)c1C 12465692 XZBLLSABPWNJAT-HHHXNRCGSA-N 436.644 4.072 0 50 IIAA COc1cccc(-n2c(CNC(=O)c3ccoc3)nnc2SCCc2ccccc2)c1 14882762 ITYRSYPSEZKXGT-UHFFFAOYSA-N 434.521 4.134 0 50 IIAA COc1ccc(CN(CCN2CCCCC2)C[C@H]2CCCN(C3CCCC3)C2)cc1O 20996807 KGSZXPDVBFXVJJ-HSZRJFAPSA-N 429.649 4.343 0 50 IIAA Cc1oc(-c2cccc3ccccc23)nc1CN(Cc1cccnc1)C[C@@H]1CCC(=O)N1 55281610 IGGOEZFSQJYHMF-NRFANRHFSA-N 426.520 4.479 0 50 IIAA COC(=O)CN[C@H](c1ccccc1)c1cc(Cl)ccc1NC(=O)c1cccc(OC)c1 170618389 VWKBHUVDCGAHID-HSZRJFAPSA-N 438.911 4.453 0 50 IIAA C[C@H](NCc1nc(-c2cc(F)c(F)c(F)c2)no1)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 754321431 VXNLZVUJLLRECJ-STQMWFEESA-N 440.466 4.279 0 50 IIAA O=C(Cc1csc(-c2ccccn2)n1)N[C@H]1CC[C@H](CN2Cc3ccccc3C2=O)CC1 1775942498 VBICRHRJUVKMCB-UAPYVXQJSA-N 446.576 4.079 0 50 IIAA CCC[C@H](NC(=O)c1cnc2snc(C)c2c1)C(=O)Nc1cccc(N2CCCC2)c1 1875252267 RYVKERUNKNIMRN-FQEVSTJZSA-N 437.569 4.137 0 50 IIAA COc1cccc2c1OC[C@@H](NC(=O)Nc1ccc(Oc3ccc(F)cc3F)nc1)C2 1875264578 IKKDMOFBHJWSOJ-INIZCTEOSA-N 427.407 4.286 0 50 IIAA O=C(NC1CCC(O)(c2cccnc2)CC1)N1CCC(Oc2ccc(Cl)cc2)CC1 1875334678 YOCQYPQTHSTFBG-UHFFFAOYSA-N 429.948 4.118 0 50 IIAA CC(C)n1nc(-c2ccco2)cc1NC(=O)c1cccnc1Oc1ccccc1C(N)=O 2325750205 LTSFCPLXWHPVMV-UHFFFAOYSA-N 431.452 4.263 0 50 IIAA CCSc1nnc2c(n1)O[C@@H](c1c(OC)cc(OC)cc1OC)Nc1ccccc1-2 684185 XGACFZUAGMOMSZ-IBGZPJMESA-N 426.498 4.180 0 50 IIAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(N(C)C)cc3)nnc2-c2ccncc2)cc1 1088879 SCGIWPIIFQVXHP-UHFFFAOYSA-N 444.564 4.435 0 50 IIAA COC(=O)C1=CN(CCc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1ccc(C)s1 1132713 MYQQXGQQNRLXRB-UHFFFAOYSA-N 431.941 4.466 0 50 IIAA CCn1ncc(NC(=O)c2ccn(COc3ccc(Br)cc3Cl)n2)c1C 2797768 QKBRZUPAWVUQKP-UHFFFAOYSA-N 438.713 4.113 0 50 IIAA COc1ccc(C(=O)N[C@H](NC(=S)Nc2ccc(C)cc2)C(Cl)(Cl)Cl)cc1 3123272 OQFNRRYRHDWXDG-MRXNPFEDSA-N 446.787 4.416 0 50 IIAA CC(=O)Nc1cc(C(=O)N(C)Cc2ccc(F)cc2)cc2ncn(CCc3ccccn3)c12 11971050 KTOJYWSBIPTKJS-UHFFFAOYSA-N 445.498 4.044 0 50 IIAA O=C(CCOc1ccccc1)N1CCC[C@H](CNC(=O)C2(c3ccc(Cl)cc3)CC2)C1 12580838 ZMEGOWBTZUUCGP-LJQANCHMSA-N 440.971 4.196 0 50 IIAA COc1cccc(CCC(=O)N2CCC[C@H](CCC(=O)NCc3ccccc3F)C2)c1 14956204 SOCKJEYEQSRRGN-HXUWFJFHSA-N 426.532 4.102 0 50 IIAA COCCN1CC[C@@H](CN(C)Cc2cn(-c3ccc(C)cc3)nc2-c2ccc(F)cc2)C1 19782222 CATWROIRBRJIHY-NRFANRHFSA-N 436.575 4.387 0 50 IIAA Cc1c(CN2CCC(N3CCC(C(=O)NC4CC4)CC3)CC2)[nH]c2c(Cl)cccc12 20540659 YHPKEURQPPTPKO-UHFFFAOYSA-N 429.008 4.085 0 50 IIAA CCCCCOc1ccc(/C=c2/sc3nc(-c4ccc(C)cc4)nn3c2=O)cc1OC 33345133 GDFUUMJQNLUBET-RCCKNPSSSA-N 435.549 4.252 0 50 IIAA CC(C)c1ccc(N2C(=O)N[C@H](CCC(=O)N3CCCC[C@H]3c3cccnc3)C2=O)cc1 409413896 GBUSOKFZVOAPFK-YADHBBJMSA-N 434.540 4.164 0 50 IIAA C[C@@H]1CCc2c(F)cccc2[C@H]1NC(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1 431750919 OSNQMAUEMGATKH-QRQCRPRQSA-N 427.495 4.192 0 50 IIAA Cc1ccc(F)c(-c2cc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4C)n[nH]2)c1 436160119 HQXBPCLTSAJRJF-UHFFFAOYSA-N 436.468 4.068 0 50 IIAA Cc1nc(-c2ccc(S(=O)(=O)NC[C@@H](O)c3cccc4ccccc34)s2)cs1 1309669919 BTAXYYCMXDZYLR-GOSISDBHSA-N 430.576 4.345 0 50 IIAA O=C(N[C@@H]1COc2c(F)cc(F)cc2C1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 1337441077 FBWJLQJZRPUBJR-UGKGYDQZSA-N 435.426 4.153 0 50 IIAA CN1C(=O)CC[C@@H](C(=O)NCc2c(F)c(F)cc(F)c2F)[C@@H]1c1cccc(Cl)c1 2325738333 BVPNZJZGHJZGDF-BLVKFPJESA-N 428.813 4.122 0 50 IIAA COc1cccc(C[C@H]2[C@H]3C[C@H](CN(Cc4cc(F)cc(F)c4)C3)[C@@H]3CCCC(=O)N23)c1 2356144976 VDFPSBFFJAFJJR-PXTBKIQTSA-N 440.534 4.418 0 50 IIAA CC(=O)c1cccc(N2C(=O)c3ccc(C(=O)O[C@@H](C)C(=O)c4ccccc4)cc3C2=O)c1 971915 VYKFKCDETFIAEX-INIZCTEOSA-N 441.439 4.118 0 50 IIAA COc1ccccc1N(CC(=O)Nc1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1 1173411 YLHFPGHEHJEEBW-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA COc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2cccc3ccccc23)c(OC)c1 1177325 KOKPOKHQJCFEMZ-JOCHJYFZSA-N 433.533 4.289 0 50 IIAA O=C(Nc1ccc2c(c1)OCCO2)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 2778452 RBVIFJVVVQTGDC-UHFFFAOYSA-N 430.342 4.032 0 50 IIAA Cc1cnc(SC[C@H]2CCCO2)nc1[C@@H]1CCCN(C(=O)c2cccc(F)c2F)C1 11880608 ICKSYCVYPQIPGM-HZPDHXFCSA-N 433.524 4.354 0 50 IIAA CCc1c(C(=O)N2CCN(c3ccc(C)cc3C)CC2)c(=O)cc(C)n1Cc1ccc(C)o1 12152711 ODLRWBQYFRCVDT-UHFFFAOYSA-N 447.579 4.248 0 50 IIAA Cc1oc(-c2ccc(NC(=O)C3CCC3)cc2)nc1CNC(=O)c1ccc2c(c1)OCCO2 12164021 ZGLIASWESJEYJY-UHFFFAOYSA-N 447.491 4.090 0 50 IIAA O=C(c1ccc2oc(CCCc3ccccc3)nc2c1)N1CCC(N2CCC[C@@H](O)C2)CC1 12470510 FQCONGPSFPUYHG-HSZRJFAPSA-N 447.579 4.064 0 50 IIAA COc1ccc(C(=O)N2CCCC[C@H]2C(=O)Nc2cccc(-c3nnc(C)s3)c2)cc1 12717852 YXBRWPXJRTXJHA-FQEVSTJZSA-N 436.537 4.156 0 50 IIAA CC(=O)Nc1cc(-c2ccc(=O)n([C@H](C)C(=O)Nc3c(C)cccc3Cl)n2)ccc1C 16626878 FJRJFRZBTWJPQF-OAHLLOKOSA-N 438.915 4.339 0 50 IIAA CCOC(=O)c1cc(C)sc1NC(=O)CSc1nnc(-c2cccc(C)c2)n1C 17097065 MBIDBIZKGRKPIY-UHFFFAOYSA-N 430.555 4.068 0 50 IIAA COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N2CCc3ccccc32)cc1OC 22017298 IFNZXNLHDGEBIP-PGMHBOJBSA-N 428.488 4.064 0 50 IIAA O=C(CSc1nc2ccccc2[nH]1)N1N=C(c2ccco2)C[C@H]1c1ccc2c(c1)OCO2 43198644 URSAENOKOCRFDG-SFHVURJKSA-N 446.488 4.355 0 50 IIAA COc1ccc(CN2CC=CC[C@@H](c3ccccc3I)C2=O)cc1 43214694 UXLLLRVQCXBILC-SFHVURJKSA-N 433.289 4.372 0 50 IIAA Cc1ccc2nccc(C(=O)N3CCC[C@@H](N4CCN(c5ccc(F)cc5)CC4)C3)c2c1 55166459 XEUPRNFDCHGSDX-JOCHJYFZSA-N 432.543 4.109 0 50 IIAA CC(C)OC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 239174280 PRPZPTCECPRVAM-CWLKWCNXSA-N 425.506 4.442 0 50 IIAA O=C(Nc1cccc(C(=O)N2CCN(C3CC3)c3ccc(Cl)cc32)c1)[C@H]1CCCO1 484332160 QPTPOYVGBZPKIR-OAQYLSRUSA-N 425.916 4.087 0 50 IIAA CN(C)C(=O)COc1ccccc1CNc1cc(C(=O)N2CCCCC2)ccc1Cl 864003207 JHBNDUGVTDFHJH-UHFFFAOYSA-N 429.948 4.045 0 50 IIAA CSc1nnc2c(n1)O[C@@H](c1ccc(Br)o1)N(C(C)=O)c1ccccc1-2 683352 AXVZRKIJKUFNFN-INIZCTEOSA-N 433.287 4.060 0 50 IIAA O=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1cc(Br)ccc1Cl 1069284 BQWYSDGMKPTZAP-UHFFFAOYSA-N 427.707 4.001 0 50 IIAA COc1cccc(C(=O)NC(=S)Nc2ccc(I)cc2Cl)c1 1172138 YBQYJCNETJCHHH-UHFFFAOYSA-N 446.697 4.080 0 50 IIAA COc1cccc(C(=O)N[C@@H](NC(=S)Nc2ccc(C)cc2)C(Cl)(Cl)Cl)c1 1232958 KWTBOCIPBHQPTH-INIZCTEOSA-N 446.787 4.416 0 50 IIAA O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1 1795991 ODODBPHOBJENGR-IBGZPJMESA-N 431.897 4.107 0 50 IIAA in-vitro O=c1c(CNCCC2=CCCCC2)cc2cc3c(cc2n1CCN1CCCCC1)OCO3 12035606 GHQLCBNXLFFYCY-UHFFFAOYSA-N 437.584 4.196 0 50 IIAA Cc1cc(=O)c(C(=O)NC(C)C)c2n1-c1ccccc1S[C@@H](c1ccc3c(c1)OCO3)C2 12217435 MGWGNDHEVZPUHA-HSZRJFAPSA-N 448.544 4.402 0 50 IIAA CCn1ncc(CN2CCC(n3nccc3NC(=O)Nc3cccc(F)c3)CC2)c1C 12701958 JYQDEZQKBHRIBO-UHFFFAOYSA-N 425.512 4.028 0 50 IIAA COC[C@@H]1CCCCN1C(=O)c1cc(OC)ccc1OC1CCN(C2CCCC2)CC1 12707146 CDNIGKCHRYJVNE-FQEVSTJZSA-N 430.589 4.122 0 50 IIAA COc1ccc(-c2ncc(CN3CCC[C@H](CNC(=O)CCc4ccccc4)C3)cn2)cc1 14963538 HJXJVEFSRQOXEJ-JOCHJYFZSA-N 444.579 4.113 0 50 IIAA Cc1ccc(C[C@]2(CCC(=O)N3CCC[C@@H](C(=O)c4ccccc4)C3)CCC(=O)N2)cc1 14980214 OMLOJMWEKBAPSP-YIXXDRMTSA-N 432.564 4.088 0 50 IIAA COc1cccc(CN2CCN(C(=O)c3ccc(-c4ccccc4F)cc3)CCC2=O)c1 20536793 DJOXEAYEPHVQBO-UHFFFAOYSA-N 432.495 4.376 0 50 IIAA CCC(CC)C(=O)N1N=C(c2ccccc2NS(C)(=O)=O)C[C@@H]1c1ccccc1C 170608975 IKKADAXKAYIWJA-JOCHJYFZSA-N 427.570 4.480 0 50 IIAA COc1cc(OC)c2cc(C(=O)N3C[C@H](c4ccccc4Cl)OC[C@@H]3C)[nH]c2c1OC 170625004 WLSXCONGHQYKJL-RNODOKPDSA-N 444.915 4.449 0 50 IIAA CC(C)(C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=Cc3cc(Cl)ccc3N1[C@H]2C(=O)c1cccs1 245256766 SHYRXROEJRPOQG-DSLXNQLJSA-N 440.952 4.268 0 50 IIAA O=C(c1ccccc1)N1CCC(C(=O)N2CCC[C@H]2c2nc(-c3ccc(F)cc3)no2)CC1 263618231 RVRQJZOIPMVHIU-NRFANRHFSA-N 448.498 4.092 0 50 IIAA O=C(O)[C@H](CSCc1cccc2cccnc12)NCc1csc(-c2ccccn2)n1 426730784 BJGXWDPWJQAZAJ-IBGZPJMESA-N 436.562 4.230 0 50 IIAA C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2[C@H]3CC[C@H]2c2ccccc23)C1=O 739633140 QMQRYUDFZVLKST-AOJNWGRGSA-N 425.488 4.025 0 50 IIAA Cc1ccc2nc(C3CC3)cc(C(=O)NCc3ccc(CN4CCN(C)CC4)cc3)c2c1 1875346387 CERHRBDNXYZRAE-UHFFFAOYSA-N 428.580 4.098 0 50 IIAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCC3=CCCCC3)cc2)cc1 2873930 MXCCZOLIKICXGI-UHFFFAOYSA-N 428.554 4.141 0 50 IIAA CCCCOC[C@@H]1C[C@]2(C[C@](C)(c3csc(Nc4ccc(C)cc4)n3)OC2=O)C(=O)O1 8740424 QYVHMNFSAAPKOQ-IMRHEYAYSA-N 444.553 4.476 0 50 IIAA biogenic O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)c1ccccc1)Oc1ccccc1 8856628 MIRNYLOKOYHRFD-HSZRJFAPSA-N 442.471 4.294 0 50 IIAA biogenic O=C1O[C@@H]2C[C@H]3C[C@@H]2[C@H]1[C@@H]3C(=O)Nc1ccc(Oc2ccc(Br)cc2)cc1 9591777 QGFSZRWZGVGTKK-NNPLJAEASA-N 428.282 4.378 0 50 IIAA C[C@H]1CN(C(=O)c2nc3sccn3c2CN2C[C@]3(C)C[C@H]2CC(C)(C)C3)C[C@@H](C)O1 11817993 IFIOJAIGUMFCMJ-BMCPXHGSSA-N 430.618 4.046 0 50 IIAA CCCC[C@@H]1CN(CCC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)Cc2ccccc2O1 11970859 KYMKQQSRKKHYRX-QPTUXGOLSA-N 427.633 4.211 0 50 IIAA COC(=O)c1cccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)c2c(C)noc2C)O3)c1 12029040 OCFNVAXSEAOHON-SFHVURJKSA-N 440.883 4.132 0 50 IIAA Cc1ccccc1CN1CCC2(CC[C@H](CNC(=O)c3cc(=O)c4ccccc4o3)O2)CC1 12052472 HXQMRHQTBDTRPK-OAQYLSRUSA-N 446.547 4.045 0 50 IIAA Cc1nonc1CN(C)C(=O)c1ccc(OC2CCN(CC(C)(C)C)CC2)c(Cl)c1 12315542 AHZVVCLTYYSLQT-UHFFFAOYSA-N 434.968 4.193 0 50 IIAA CC(C)C(=O)N1CCN(c2ccccc2NC(=O)CSc2ccc(Cl)cc2)CC1 12381889 KCSXIRMYRIRKQC-UHFFFAOYSA-N 431.989 4.375 0 50 IIAA CN(Cc1cc2ccc(Cl)cc2n(Cc2ccccn2)c1=O)C[C@@H](O)c1ccccc1 20600848 NCOIHVQXDDVYOU-XMMPIXPASA-N 433.939 4.264 0 50 IIAA Cc1cccn2c(CN(C)[C@H](C)c3ccon3)c(C(=O)N(C)CCc3ccccc3)nc12 67934254 SJUCJXQDLCOBBN-LJQANCHMSA-N 431.540 4.138 0 50 IIAA COc1ccc([C@H](CC(=O)NCCc2c[nH]c3ccccc23)c2c(O)cc(C)oc2=O)cc1 253470853 HCLXYHHMAMKMFJ-NRFANRHFSA-N 446.503 4.025 0 50 IIAA CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)C(=O)Nc1ccc2ccccc2c1 2325706073 RWIOSXCKKCEZSQ-OAQYLSRUSA-N 442.606 4.495 0 50 IIAA COc1ccc(CC[C@H](NC(=O)[C@@H](CC(F)(F)F)c2cccc(F)c2)C(=O)O)cc1 2325876541 YTQURTDYBVRVHC-ROUUACIJSA-N 427.394 4.073 0 50 IIAA Cn1c(SCC(=O)Nc2ccc(Br)cc2Cl)nnc1-c1ccncc1 815659 YWTRFFBWKCAOAA-UHFFFAOYSA-N 438.738 4.024 0 50 IIAA O=C(Nc1cccc(NC(=S)NC(=O)c2ccccc2Br)c1)c1ccco1 1170296 QENMSOHVEKWSLH-UHFFFAOYSA-N 444.310 4.421 0 50 IIAA O=C(NCc1n[nH]c(=O)c2ccccc12)/C(=C/c1ccco1)CC(=O)c1ccccc1Cl 1430627 QWHYKNYXFNOKJY-NTCAYCPXSA-N 447.878 4.142 0 50 IIAA CC[C@@H](C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 2183945 GCKFUASKZZHCFE-CQSZACIVSA-N 429.369 4.099 0 50 IIAA COc1ccc(N2C(=O)C[C@@H](Sc3nc4c(c(-c5ccccc5)n3)CCCC4)C2=O)cc1 2399890 SVNXTYQTXYQNSG-OAQYLSRUSA-N 445.544 4.455 0 50 IIAA Sc1nnc(-c2ccc(COc3ccc(Br)cc3)o2)n1C[C@H]1CCCO1 2790257 YHKPFDVINHRGSN-CQSZACIVSA-N 436.331 4.347 0 50 IIAA C[C@H](NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O)c1ccccc1 2864296 NHNBEHSPVAZWNJ-NSHDSACASA-N 435.760 4.290 0 50 IIAA COc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1 8673984 MWLVIVWZGYMFNU-UHFFFAOYSA-N 427.551 4.272 0 50 IIAA Cc1ccccc1[C@]1(CC(=O)N2CCCCCCC2)CC(=O)N(Cc2ccccc2)C1=O 12041987 KXJXTERVMZUIQQ-MHZLTWQESA-N 432.564 4.375 0 50 IIAA COCCNC(=O)c1ccc(OC)cc1OC1CCN(CC[C@H](C)c2ccc(C)o2)CC1 12300615 WHJGOUDAZZXEBO-SFHVURJKSA-N 444.572 4.010 0 50 IIAA CN(Cc1cc2ccccc2[nH]1)Cc1nnc(SCc2ccccn2)n1C[C@H]1CCCO1 14974873 NUDBWWFTGKKYLA-OAQYLSRUSA-N 448.596 4.258 0 50 IIAA Cc1ccc(CN2CCC[C@@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)s1 20452286 WORNQRHTIKXJKP-QHCPKHFHSA-N 425.642 4.393 0 50 IIAA CCn1ccc(CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2cnn(C(F)F)c2C)n1 20608174 KZLAUEHEMHJXFJ-UHFFFAOYSA-N 437.516 4.322 0 50 IIAA CC(C)NC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1Cc1cc(F)ccc1F 52606465 CFIPUENFNHXGSJ-JXFKEZNVSA-N 430.524 4.101 0 50 IIAA Cc1cccc([C@@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2C(=O)c2ccsc2)c1 170612569 VHLRBWUGTGSVEV-NRFANRHFSA-N 439.562 4.420 0 50 IIAA COc1ccc(S(=O)(=O)N(C)C[C@@H]2O[C@@H]3CCCC[C@H]3c3sccc32)cc1OC 245226416 WALHUVPSXYQQDY-MDYRTPRTSA-N 437.583 4.184 0 50 IIAA CC(C)(C)c1csc(NC(=O)CC[C@H]2N=C(O)N(Cc3ccccc3Cl)C2=O)n1 252527667 DDASJMRKSZDSSR-CQSZACIVSA-N 434.949 4.138 0 50 IIAA COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)c1cc2c(OC)cc(OC)cc2n1C 253414859 YVDQXFDLVVAUIJ-HXUWFJFHSA-N 433.508 4.493 0 50 IIAA biogenic COc1ccc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C)c(OC)c1OC 888089360 XHNVSJSTOPMABO-FQEVSTJZSA-N 447.491 4.054 0 50 IIAA N=c1[nH]c(Cl)c(Br)c(=N[C@@H]2CC3(CCCC3)Oc3ccc(F)cc32)[nH]1 1875335044 QKKFZORLGXAHGS-LLVKDONJSA-N 427.705 4.115 0 50 IIAA CN(C[C@H](O)c1ccccc1)C(=O)CCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1 2356096812 JONUFDYNOYCUHY-AZGAKELHSA-N 448.538 4.344 0 50 IIAA CSc1nnc2c(n1)O[C@H](c1ccc(Br)o1)N(C(C)=O)c1ccccc1-2 683353 AXVZRKIJKUFNFN-MRXNPFEDSA-N 433.287 4.060 0 50 IIAA CCOC(=O)c1ccc(N2C(=O)[C@@H](Oc3ccccc3)[C@H]2c2ccc(C(=O)OC)cc2)cc1 717391 MIAWUMQLBYYOFV-PKTZIBPZSA-N 445.471 4.185 0 50 IIAA O=C(CCCN1C(=O)S/C(=C/C=C/c2ccccc2)C1=O)Nc1ccc(C(=O)O)cc1 1185554 NMHDSRSSYCCXAU-YFEFNIQKSA-N 436.489 4.396 0 50 IIAA O=C(N[C@H](C(Cl)(Cl)Cl)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 3129970 ZZYSDLAPCBVEJV-AWEZNQCLSA-N 427.136 4.240 0 50 IIAA O=C([C@H]1CC12CCN(Cc1c[nH]c3ccccc13)CC2)N1CCN(c2ccccc2)CC1 11838736 QDEJRFXVRJVIOF-XMMPIXPASA-N 428.580 4.119 0 50 IIAA Cc1n[nH]c(C)c1CNC(=O)c1cc(Cl)ccc1OC1CCN(C2CCCC2)CC1 11844439 DNIPPYZSWFXIQF-UHFFFAOYSA-N 430.980 4.396 0 50 IIAA CN(Cc1csc(-c2cccs2)n1)C(=O)c1cn(Cc2ccccc2Cl)nn1 11874450 SCDADBAJXGGJQM-UHFFFAOYSA-N 429.958 4.437 0 50 IIAA O=C(NC[C@H](c1ccccc1)N1CCCCCC1)c1cn(Cc2ccccc2Cl)nn1 11946310 ANRTUSAJMLPCOF-HSZRJFAPSA-N 437.975 4.327 0 50 IIAA COC(=O)c1ccc(CN2CCOc3ccc([C@](C)(O)COc4ccccc4)cc3C2)cc1 12155444 CDPDKPRMEHFQAB-HHHXNRCGSA-N 447.531 4.154 0 50 IIAA CCOC(=O)[C@@]1(Cc2cccc(OC)c2)CCCN(Cc2c(C)nn(C(C)C)c2C)C1 12710423 FVRFZYFTVPNYCY-RUZDIDTESA-N 427.589 4.477 0 50 IIAA Cc1ccccc1CSc1nnc([C@H](C)NS(=O)(=O)c2cccc(Cl)c2)n1C 14883961 WGJIZWUWSOFRFR-AWEZNQCLSA-N 436.990 4.109 0 50 IIAA O=c1c2c3c(sc2ncn1Cc1ccccn1)C[C@H](NCc1cccc(Cl)c1)CC3 14970174 UAYYWEHYMDVALG-QGZVFWFLSA-N 436.968 4.202 0 50 IIAA COc1ccc(N2C(=O)N/C(=C\c3ccc(OCc4ccc(C(=O)O)cc4)cc3)C2=O)cc1 15945157 QLQYQWLBLUUPHF-HMAPJEAMSA-N 444.443 4.070 0 50 IIAA CCNC(=O)[C@@H]1C[C@H](NC2C3CC4CC(C3)CC2C4)CN1Cc1cccc2ccccc12 20293876 SXBFXZDUMRDJPI-NITYFSHHSA-N 431.624 4.333 0 50 IIAA CCNC(=O)[C@@H]1C[C@H](NCc2ccc(OC)c(C)c2C)CN1Cc1cccc2ccccc12 23340056 DNMHQXPEQIAXLK-AHWVRZQESA-N 445.607 4.334 0 50 IIAA COc1ccc(OC2CCN(C(C)=O)CC2)c(C(=O)N[C@@H](C)c2ccc(Cl)cc2)c1 76837691 XLNPOBIGIDQBBX-HNNXBMFYSA-N 430.932 4.229 0 50 IIAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)c2C(=O)NC2CC2)C1 239038894 FDEITCCIELITLU-VNQPRFMTSA-N 444.597 4.397 0 50 IIAA Cc1c(C2CC2)nc2ccc(Br)cc2c1C(=O)N[C@@H](C)c1nnc2n1CCC2 434198809 PUMYGHSNSBYLIJ-LBPRGKRZSA-N 440.345 4.212 0 50 IIAA COc1ccc(-c2cc(NC(=O)c3cccc(CNC(=O)OC(C)(C)C)c3)ncn2)cc1 1875356984 UZTYPQGYFGCYRN-UHFFFAOYSA-N 434.496 4.429 0 50 IIAA CCOc1ccccc1N(CC(=O)NC1CCCCC1)S(=O)(=O)c1ccc(C)cc1 653119 PQYUPYOJYOLRDR-UHFFFAOYSA-N 430.570 4.038 0 50 IIAA CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CSc1nc2ccccc2s1 707428 IIUNQAKQHLHTEP-UHFFFAOYSA-N 438.534 4.390 0 50 IIAA O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1cccc(I)c1 974478 GPVZSUAHNVITEZ-UHFFFAOYSA-N 432.217 4.389 0 50 IIAA CCc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)s1 1074122 KQQHBKOBOBDIJR-UHFFFAOYSA-N 429.549 4.278 0 50 IIAA CCOC(=O)[C@H](Oc1cc2oc(=O)c(CC(=O)OC)c(C)c2cc1Cl)c1ccccc1 1105756 IUOKABSLWOLPSU-OAQYLSRUSA-N 444.867 4.154 0 50 IIAA COc1c(C)cc(Br)cc1C(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C)C2 1123439 UOMVRBWQIWSOJO-SECBINFHSA-N 437.359 4.304 0 50 IIAA COc1ccc(C(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CN(C(C)=O)CC4)cc1 1431301 SHTYTTRYTNHPGW-UHFFFAOYSA-N 449.454 4.042 0 50 IIAA COc1cc(CN(C)C(C2CC2)C2CC2)ccc1OC[C@H](O)CN1CCCCCCC1 11703694 PWRSJBQUKGPAJG-HSZRJFAPSA-N 430.633 4.321 0 50 IIAA COc1ccc(/C=C/C(=O)NC[C@@H]2CCC3(CCN(CCCc4ccccc4)CC3)O2)cc1 12050600 YSQUYYXMBAXAIO-XZXPPUMWSA-N 448.607 4.471 0 50 IIAA Cc1ccc(CCC(=O)Nc2ccc3c(c2)CN(C(=O)CSc2ncccn2)CC3)cc1 12199589 FEFTVRUXUQJVAJ-UHFFFAOYSA-N 446.576 4.033 0 50 IIAA COc1ccc2[nH]c(CCN(C)Cc3nc(-c4ccc(C(F)(F)F)cc4)no3)nc2c1 20600816 SQIZDIKJDPYMOJ-UHFFFAOYSA-N 431.418 4.315 0 50 IIAA Cc1ccn(C[C@H](C)NC(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)n1 20615883 LRWCONINASSKES-ZDUSSCGKSA-N 433.459 4.429 0 50 IIAA CC(C)c1cc(C(=O)NC[C@@]2(O)CCC[C@H](C(F)(F)F)C2)c2cnn(C(C)C)c2n1 170602567 OIISSOBPMDPQCF-VBKZILBWSA-N 426.483 4.349 0 50 IIAA O=C(O)c1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2ON1c1ccccc1 245240059 KUSNJMJTTHZZMZ-HBMCJLEFSA-N 448.862 4.089 0 50 IIAA Cc1cc(CNC(=O)NCc2noc(-c3cccc(Br)c3)n2)ccc1Cl 253424619 IMVGPHOQXTYDED-UHFFFAOYSA-N 435.709 4.460 0 50 IIAA COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCC[C@]3(CCC[C@H]3O)C2)cc1 1704343636 XQAHUKOUQFVBMS-ZEQKJWHPSA-N 431.536 4.315 0 50 IIAA CCCC(=O)N(c1ccc2oc(C)c(C(=O)OC)c2c1)S(=O)(=O)c1ccc(F)cc1 645643 NZCLYJTWAQYADB-UHFFFAOYSA-N 433.457 4.189 0 50 IIAA Cc1c(NC(=O)c2ccccc2-c2ccccc2C(=O)O)c(=O)n(-c2ccccc2)n1C 799497 GDRRXNWIFUIMIR-UHFFFAOYSA-N 427.460 4.102 0 50 IIAA COc1ccc(CN(C)C(=O)c2cccc(C(=O)N(C)Cc3ccc(OC)cc3)c2)cc1 9379650 NVHKATHNRQKZIT-UHFFFAOYSA-N 432.520 4.248 0 50 IIAA biogenic COc1cc(OC)c(CN2CCOc3ccc([C@H](O)Cc4ccccc4)cc3C2)c(OC)c1 11784256 SEGADNQTBBCFGY-XMMPIXPASA-N 449.547 4.383 0 50 IIAA O=C(Cc1cccs1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@H]1CCCO1 12594249 VQRJVXCUPBSDRZ-OAQYLSRUSA-N 430.589 4.350 0 50 IIAA COc1cccc2c1OCC(CN1CCC[C@@H](C(=O)Nc3cccc(-n4cccn4)c3)C1)=C2 12764390 LMEIHWVCYYNHBX-OAQYLSRUSA-N 444.535 4.007 0 50 IIAA O=C(Nc1ccc2c(c1)CN(C(=O)C1CCOCC1)CC2)c1ccc(C(F)(F)F)cc1 15066705 XBUKQDUNIZKOOR-UHFFFAOYSA-N 432.442 4.269 0 50 IIAA COc1cc(CNCc2cccc(SC)c2)ccc1OC[C@H](O)CN1CCCCCC1 15069764 ZEYKQMNBOCLQKA-JOCHJYFZSA-N 444.641 4.323 0 50 IIAA CCC(=O)Nc1cc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3ccc(Cl)cc3)n2)ccc1C 16647725 SUQBHHUCAMRSMN-HNNXBMFYSA-N 438.915 4.420 0 50 IIAA CCn1c(SCC(=O)Nc2sccc2C(=O)OC)nnc1-c1csc(C)c1C 17100698 NSZKIYCYMMRSSE-UHFFFAOYSA-N 436.584 4.222 0 50 IIAA C[C@@H](c1ccon1)N(C)Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12 20910825 TYPGFQVPABFNCY-INIZCTEOSA-N 449.942 4.367 0 50 IIAA CC(C)=CCOC(=O)C/C=C(\C(=O)O)c1csc(NC(=O)OCc2ccccc2)n1 22008373 QSJNRPJXKFDFPH-PXNMLYILSA-N 430.482 4.259 0 50 IIAA O=C(Nc1ccc2ccccc2c1)N1CCN(c2ccc(Nc3cccnc3)nn2)CC1 65365642 JWZGRPOZJYFEAX-UHFFFAOYSA-N 425.496 4.123 0 50 IIAA CC(C)Cn1c(CN(C)[C@@H](C)c2ccccn2)cnc1S(=O)(=O)Cc1ccccc1 96851292 ISQYAAJEXPURHX-IBGZPJMESA-N 426.586 4.101 0 50 IIAA CC(C)(C)N1C(=O)C(Nc2ccc(N3CCCCC3)cc2)=C(c2ccccc2)S1(=O)=O 138076148 IVANYIPLGFVBGR-UHFFFAOYSA-N 439.581 4.428 0 50 IIAA in-vitro C[C@@H](C(=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1)N(C)CC(F)(F)F 170614554 PBACGFXRMZFZHJ-KRWDZBQOSA-N 430.474 4.097 0 50 IIAA Cc1ccc(C(=O)[C@H](C)Oc2ccccc2N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 239247986 XUPKFTWUFMXJGS-VMMXISGZSA-N 427.500 4.203 0 50 IIAA CN1C(=O)CCN(C(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)c2ccccc21 737588636 IARQNOBAASDFHC-HSZRJFAPSA-N 426.472 4.154 0 50 IIAA COc1ccc(C(=O)CSc2nnc([C@@H](O)c3ccccc3)n2-c2ccccc2)cc1 1160414 NXRBBZCNYBPWFD-QFIPXVFZSA-N 431.517 4.333 0 50 IIAA CCCSc1nnc2c(n1)O[C@H](c1ccc3c(c1)OCO3)N(C(C)=O)c1ccccc1-2 2087158 XEOAUCVSSCQWKB-OAQYLSRUSA-N 436.493 4.214 0 50 IIAA CC1CCN(C(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)CC1 2876298 XMSRBPJGMNVWPE-UHFFFAOYSA-N 441.380 4.447 0 50 IIAA C[C@@H]1CN(c2nnc(-c3nnc(O)c4ccccc34)n2C[C@@H]2CCCCO2)[C@@H]2CCCC[C@@H]12 461854944 QQKJYCHHMNCCEW-OEMYIYORSA-N 448.571 4.178 0 50 IIAA CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)N2CCO[C@H]3CCCC[C@H]32)cc1 230060799 PMAIEBORFLWZNK-YADHBBJMSA-N 443.569 4.077 0 50 IIAA O=C1NCCN1c1ccc(CC(=O)N(Cc2ccc(OCC3CCC3)cc2)C2CC2)cc1 15070850 LSGNBKZSCJQBGN-UHFFFAOYSA-N 433.552 4.129 0 50 IIAA CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 254703004 LMRPLLZUGUXFDJ-DKWVHZOUSA-N 448.600 4.022 0 50 IIAA CC(=O)Nc1cccc2c1ccn2CC(=O)N1CCCC[C@H]1c1nc2ccccc2n1C 263587315 FKRDNNNDHSOARX-QHCPKHFHSA-N 429.524 4.240 0 50 IIAA COC(=O)C[C@](C)(NC(=O)Cc1coc(-c2ccc(Cl)cc2)n1)c1cccc(OC)c1 170602497 WMCKQFWJSKNKDD-QHCPKHFHSA-N 442.899 4.141 0 50 IIAA O=C(NC1CCC(C(=O)O)CC1)c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12 769685251 BUPJOIGGEZOYEE-UHFFFAOYSA-N 432.476 4.046 0 50 IIAA Cc1cc(=O)c(C(=O)N2CCC[C@H](C)C2)c(CCc2ccccc2)n1Cc1ccccn1 12246017 ROCMZJBVJUNWIS-FQEVSTJZSA-N 429.564 4.257 0 50 IIAA Cc1ccccc1CN1CCC(CN(C[C@@H]2CCCO2)C(=O)c2cn3ccccc3n2)CC1 12317890 MDOFWCABBWYFEJ-DEOSSOPVSA-N 446.595 4.176 0 50 IIAA O=C(OCc1ccc(Br)cc1)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 16247664 GWDLNWLYRGHGEZ-RTBURBONSA-N 440.293 4.262 0 50 IIAA COCOc1ccccc1C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 393664919 OTFCPHOJAXVQDP-HSZRJFAPSA-N 447.487 4.204 0 50 IIAA CN1Cc2cc(-c3csc(NC(=O)[C@@H]4C[C@@H](c5ccccc5)OC4=O)n3)ccc2NC1=O 809802135 PONMSTWIFPPTIO-LPHOPBHVSA-N 448.504 4.030 0 50 IIAA CCOc1ccc(-c2nnc(N3CC[C@]4(C3)OCc3ccccc34)n2C[C@H]2CCCO2)cc1 1875253038 AMFFACVRENDCRN-ATIYNZHBSA-N 446.551 4.159 0 50 IIAA Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc(C)c1Cl 790952 JFKLGBAFFAIBRD-UHFFFAOYSA-N 445.928 4.170 0 50 IIAA C[C@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)CN1C(=O)c2ccccc2C1=O 832668 AEOYWQXGYLRKDO-HTAPYJJXSA-N 425.488 4.261 0 50 IIAA O=C(Nc1nnc(CCS(=O)(=O)c2ccc3ccccc3c2)s1)C1CCCCC1 866174 KXMIIKOBAMVCJS-UHFFFAOYSA-N 429.567 4.227 0 50 IIAA COc1ccccc1N(CC(=O)Nc1cccc(Cl)c1C)S(=O)(=O)c1ccccc1 1171556 YWQKAHXTBDLDTF-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA COC(=O)C1=C(C)N(c2ccccc2)[C@@]2(SC(C(C)=O)=NN2c2ccccc2)S1 2412894 GQZBUYYMCYFYSN-NRFANRHFSA-N 425.535 4.412 0 50 IIAA Cc1ccc(S(=O)(=O)N(C[C@H](O)CN2CCCCC2)c2cccc3ccccc23)cc1 4066028 BTISIVFVRDWXPM-JOCHJYFZSA-N 438.593 4.190 0 50 IIAA COc1ccc(C[C@@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 8387051 MXXOXLANWBNXFB-SFHVURJKSA-N 431.488 4.477 0 50 IIAA COc1ccc(C(=O)N(CC2CCC2)C[C@@H]2CCCO2)cc1OC1CCN(C(C)C)CC1 12193078 QGRONJJNDQAYGH-QHCPKHFHSA-N 444.616 4.368 0 50 IIAA Cc1cc(C(=O)N2CCC(n3c(COc4ccccc4)nc4ccccc43)CC2)n(C)n1 12242528 MOCHDPCMHIETQG-UHFFFAOYSA-N 429.524 4.135 0 50 IIAA O=C(c1ccc(Oc2ccccc2)cc1)[C@H]1CCCN(C(=O)c2cc3ncccn3n2)C1 14953641 IZLYTXKXJGXLCT-IBGZPJMESA-N 426.476 4.257 0 50 IIAA CC(C)n1cc(C(=O)NC2CCCCCCC2)c(=O)c(C(=O)N[C@H](C)c2ccco2)c1 14969910 UUHOQFVZARMRGG-QGZVFWFLSA-N 427.545 4.356 0 50 IIAA CC[C@H]1CCc2c(sc(NC(=O)CCCC(=O)O)c2C(=O)NCc2ccccc2)C1 17096056 MAMMNSNZBRSHOJ-HNNXBMFYSA-N 428.554 4.386 0 50 IIAA O=C(CC[C@H]1CCCN(Cc2ccc(Cl)cc2)C1)N1CCN(c2ccccn2)CC1 19229176 ASGOESCRDRVRRQ-HXUWFJFHSA-N 426.992 4.076 0 50 IIAA COc1ccccc1-c1cc(C(F)(F)F)nc(N2CCN(Cc3ccccc3)CC2)n1 19894408 IMMGWGNXUWFVPQ-UHFFFAOYSA-N 428.458 4.493 0 50 IIAA O=C(OC[C@H]1CCN(C(=O)c2ccccc2)C1)c1cc2cc(Br)ccc2[nH]1 801183986 DXNVHFOMTOISJO-AWEZNQCLSA-N 427.298 4.250 0 50 IIAA CC1CCN(Cc2ccc(C(=O)N[C@H]3COC[C@H]3Cc3ccnc4ccccc34)o2)CC1 1529152230 QGHBSQUYNNLSBB-YKSBVNFPSA-N 433.552 4.047 0 50 IIAA COc1ccccc1N1CCN(S(=O)(=O)c2ccc(Oc3ccccc3C)cc2)CC1 1096609 KCONNADEPRGVDH-UHFFFAOYSA-N 438.549 4.307 0 50 IIAA CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(C(=O)OC)c3)C(=O)[C@@H]12 1213407 PTPQOGZOTWYFRY-MSSGHMPVSA-N 437.495 4.434 0 50 IIAA Cc1ccc(C(=O)NC(=S)N(CCCCO)C2CCCCC2)cc1Br 2137221 PKWQTLPMBDNUNA-UHFFFAOYSA-N 427.408 4.179 0 50 IIAA O=C(Nc1ccc(Br)cc1C(F)(F)F)[C@@H]1CC(=O)N(c2ccccc2)C1 2853428 DPXOESXHNGOWMT-LLVKDONJSA-N 427.220 4.460 0 50 IIAA COc1cccc(CNc2ncnc3sc(C(=O)N(C)CCc4ccccn4)c(C)c23)c1 11786968 GWYPKSRDZNUEKO-UHFFFAOYSA-N 447.564 4.330 0 50 IIAA COc1ccccc1CCNC(=O)[C@@H]1CC12CCN(Cc1c[nH]nc1-c1ccccc1)CC2 11789280 IWQDUCUOGBQUJN-QHCPKHFHSA-N 444.579 4.046 0 50 IIAA COc1cc(NC(=O)CC[C@H]2CCCN(C(=O)c3ccc(OC)c(F)c3)C2)cc(OC)c1 11932826 XIENJECPSPIKIU-MRXNPFEDSA-N 444.503 4.123 0 50 IIAA COc1ccccc1CCNc1ncnc2sc(C(=O)NCc3nccs3)c(C)c12 12185023 GNMKBTDEWRYTFY-UHFFFAOYSA-N 439.566 4.049 0 50 IIAA O=C(O)c1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)cc3)c2)cc1 15686120 IERDOEXPVCYRFP-UHFFFAOYSA-N 430.869 4.091 0 50 IIAA O=C(CCc1ccccc1)Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1 16475315 WOCCTXDLVVBOQB-UHFFFAOYSA-N 431.511 4.359 0 50 IIAA C[C@]1(O)CC(=O)[C@H](C(=O)Nc2ccccc2)[C@@H](c2ccccc2)[C@@H]1C(=O)Nc1ccccc1 20551727 QANDUNOCNUVCBG-MZLPPYGWSA-N 442.515 4.004 0 50 IIAA COc1ccc(NC(=O)c2cc(C(=O)Nc3ccc(OC)c(Cl)c3)n(C)n2)cc1Cl 20616479 RSUYYMGPEYGBIU-UHFFFAOYSA-N 449.294 4.249 0 50 IIAA CC[C@]1(c2ccc(NC(=O)[C@H]3C[C@@H]3c3c(F)cccc3Cl)cc2)CCC(=O)NC1=O 170636875 GJHJNHXEWYFLRL-PBPSECFOSA-N 428.891 4.306 0 50 IIAA O=C(OCc1ccccc1)N1CCC2(CC1)Nc1ccccc1C(=O)N2Cc1cccnc1 877850603 OURUHKFMOALEBU-UHFFFAOYSA-N 442.519 4.278 0 50 IIAA CCc1nnc([C@@H]2Cc3ccccc3CN2C[C@H](O)Cc2ccccc2C(F)(F)F)o1 1875264995 MAOQUBFYIIZSHQ-QUCCMNQESA-N 431.458 4.354 0 50 IIAA COc1ccc(Cl)cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 829913 DIHYDYIELKDPLQ-UHFFFAOYSA-N 430.913 4.183 0 50 IIAA CCOc1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 1078849 HKLWGMGVVVHGPE-UHFFFAOYSA-N 428.485 4.058 0 50 IIAA COc1ccc2c(c1)C1=NN(C(C)=O)[C@@H](c3cccc(I)c3)[C@H]1CC2 1189149 HNYAYDDFAAGTEE-PXNSSMCTSA-N 446.288 4.170 0 50 IIAA CCCCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=C3SCCC(=O)N32)cc1OC 2487020 WBDPLQHBFVILOO-FQEVSTJZSA-N 432.542 4.087 0 50 IIAA CCCCC(=O)Nc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1 2856849 GASSAXJRFKOMNM-UHFFFAOYSA-N 431.539 4.081 0 50 IIAA O=C(N[C@@H](Cc1ccccc1)C(=O)NC1C2CC3CC(C2)CC1C3)OCc1ccccc1 12376216 JUTLKWFISFWJLQ-YGLAMEDYSA-N 432.564 4.465 0 50 IIAA O=C(N[C@H](Cn1ccnc1)c1ccccc1)c1cc(COc2cccc3cnccc23)on1 12445492 CEVNCLSVKAOAOW-HSZRJFAPSA-N 439.475 4.170 0 50 IIAA C[C@@H](CCn1cccn1)N1CCC(Oc2cc(Cl)ccc2C(=O)N2CCCCC2)CC1 12455328 PRHAQUOAPVYFPZ-IBGZPJMESA-N 445.007 4.485 0 50 IIAA CCCO[C@@H]1CCCN(Cc2c(C(=O)N(C)CCc3ccccc3)nc3sccn23)C1 15072134 SECAFYFUNMBPDZ-HXUWFJFHSA-N 440.613 4.102 0 50 IIAA CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)Nc2ccccc2C(=O)OC)CC1 15077357 WYSWHNVLVXKFGB-UHFFFAOYSA-N 438.524 4.283 0 50 IIAA Cc1ccc(CSCCNC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)cc1 16292502 IGPIUYINXOYNHQ-UHFFFAOYSA-N 440.590 4.459 0 50 IIAA Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H](C)N2C(=O)c1cc(-c2ccco2)nc2c1c(C)nn2C 20606276 HPLQQMASFBYUDT-MLGOLLRUSA-N 440.454 4.287 0 50 IIAA C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 35328014 XYFPWWZEPKGCCK-GOSISDBHSA-N 440.507 4.217 0 50 IIAA fda Cc1cc(=O)oc2cc(NC(=S)N3CCN(Cc4ccc(F)cc4Cl)CC3)ccc12 95326480 YGJKGLXVNRGVRS-UHFFFAOYSA-N 445.947 4.409 0 50 IIAA CCN(CC)c1ccc(C(=O)NCc2nnc3ccc(-c4ccc(C)c(C)c4)nn23)cc1 169781163 XHKSUMAPCPDVQV-UHFFFAOYSA-N 428.540 4.184 0 50 IIAA COc1ccc(NC(=O)Cn2c3c(sc2=O)C(C)(C)[C@H]2[C@H]4CC[C@@H](C4)[C@@H]2S3)cc1 170612619 MDFLHGSYZWWYAM-LUVWLHFXSA-N 430.595 4.355 0 50 IIAA COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(C)cc2)cc1OC 245312779 WTPLCNNGJKQFFS-BYXVTNLJSA-N 438.568 4.319 0 50 IIAA O=C1C[C@H](c2cccc(NC(=O)c3cccc(Nc4nccc(C(F)(F)F)n4)c3)c2)CN1 1446504681 GERHZUBPOHQNKF-HNNXBMFYSA-N 441.413 4.095 0 50 IIAA CCOc1cc(CN2C[C@H](Cc3ccc4ccccc4n3)[C@@H](O)C2)c(Cl)cc1OC 1616068181 HVLFLJZUSCMCNP-AVRDEDQJSA-N 426.944 4.331 0 50 IIAA Nc1ccccc1NC(=O)c1ccc(CCCC(=O)Nc2ccc([C@@H]3C[C@H]3N)cc2)cc1 1623331660 TYTLARZOLKJSJU-JTHBVZDNSA-N 428.536 4.297 0 50 IIAA O=C(NC[C@H]1CCCO1)c1ccc(NC(=O)N2CCc3c(ccc(F)c3F)C2)cc1Cl 1875255129 TVOXGIRGJDLOAO-OAHLLOKOSA-N 449.885 4.117 0 50 IIAA CCN(Cc1ccc(O)cc1)C(=O)[C@@H]1CCCC[C@H]1C(=O)N(CC)Cc1ccc(O)cc1 2325715496 OZGLZOQLDINQFD-DNQXCXABSA-N 438.568 4.301 0 50 IIAA CS(=O)(=O)N(CC(=O)Nc1ccccc1Sc1ccccc1)Cc1ccccc1 1114053 RPMSCSUHNPHHHU-UHFFFAOYSA-N 426.563 4.238 0 50 IIAA COc1cc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)cc(OC)c1OC 1201020 NZZPWLHOODOVDH-CYBMUJFWSA-N 446.569 4.276 0 50 IIAA Cc1c(SCC(=O)Nc2ccc(Br)cc2)c(=O)[nH]c2cc3c(cc12)OCO3 9593158 BWJIPISDGDJVFE-UHFFFAOYSA-N 447.310 4.059 0 50 IIAA COc1cc(CN(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)cc2c1OCO2 11874484 AKBIEXWVISTQKJ-UHFFFAOYSA-N 437.584 4.476 0 50 IIAA CN(Cc1ccoc1)Cc1cccc(OC2CCN(C(=O)[C@@H]3CCOC(C)(C)C3)CC2)c1 12054499 QSLWLZUUUIZVMR-JOCHJYFZSA-N 440.584 4.487 0 50 IIAA CN(Cc1ccc(Sc2nncn2C)o1)CC1CCN(CCc2ccc(F)cc2)CC1 12590075 JZMGBTZDQGYTKJ-UHFFFAOYSA-N 443.592 4.085 0 50 IIAA C[C@H](C(=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1)N(C)CC(F)(F)F 170614555 PBACGFXRMZFZHJ-QGZVFWFLSA-N 430.474 4.097 0 50 IIAA CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@H]3c3nc4ccccc4s3)cc2C[C@H]1C 241316767 LUSZGLKZRUGRMM-VLIAUNLRSA-N 441.578 4.120 0 50 IIAA Cc1cc(NC(=O)c2ccccc2Cl)sc1C(=O)N1[C@H](C(N)=O)C[C@H]2CCCC[C@H]21 241588478 PDNHLPUBXKDLRW-XYPHTWIQSA-N 445.972 4.221 0 50 IIAA Cc1ccccc1-c1cnc(NC(=O)[C@H](C)NC(=O)c2cc3c(C)nn(C)c3s2)s1 1445074057 LARPKGVNZIBPPA-ZDUSSCGKSA-N 439.566 4.132 0 50 IIAA O=C(Nc1cc(-c2cc(F)cc(F)c2)[nH]n1)c1cc2ccc(Br)cc2c(=O)o1 1465838999 GWUACBKKPYVMEU-UHFFFAOYSA-N 446.207 4.476 0 50 IIAA O=C(C[C@H]1CCN(Cc2ccccc2)C1)NC[C@](O)(c1ccc(Cl)cc1)C(F)(F)F 1875264169 JRWZGXDSNUMQSU-UTKZUKDTSA-N 440.893 4.118 0 50 IIAA Cc1nc(O)c(C(=O)N2CCC(c3ncc4n3CCCC4)CC2)cc1-c1ccc(O)cc1 1875265392 NPURJMYZAXFLII-UHFFFAOYSA-N 432.524 4.021 0 50 IIAA O=C(CSc1nc2ccc(OC(F)F)cc2[nH]1)Nc1cccc(N2CCCC2=O)c1 1875359850 RIPBXUQZSFSHNP-UHFFFAOYSA-N 432.452 4.022 0 50 IIAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@H](C4OCCO4)C3)c12 1875391496 FSGRSPWTMOZADI-AWEZNQCLSA-N 447.413 4.052 0 50 IIAA C[C@H]1CCc2c(sc(NC(=O)C[C@@H](C)n3cc(Br)cn3)c2C(=O)O)C1 2325841319 OHPXALFRJIVXFO-VHSXEESVSA-N 426.336 4.120 0 50 IIAA CS(=O)(=O)N(C[C@H](O)Cn1c2ccccc2c2ccccc21)c1ccc(Cl)cc1 623837 PGNOCVUAZQJJQH-GOSISDBHSA-N 428.941 4.275 0 50 IIAA O=C(OCc1ccccc1)C(C(=O)OCc1ccccc1)n1c(=O)sc2ccccc21 625614 ZEUZLUFZGXBJSU-UHFFFAOYSA-N 433.485 4.091 0 50 IIAA Cc1nn(C)cc1CNC(=O)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 647352 ZTWQJJHFANBYIA-UHFFFAOYSA-N 448.836 4.040 0 50 IIAA CCC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc(OC(=O)c3ccccc3)cc2)cc1 992911 IQPLUDIKWRPMOS-UHFFFAOYSA-N 431.444 4.294 0 50 IIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)c2ccc(C)cc2)cc1 1138815 RXYIYHWSLIFYAC-UHFFFAOYSA-N 446.475 4.116 0 50 IIAA Cc1ccc(CN2CCOc3ccc(CN4CCN(c5ccc(F)cc5)CC4)cc3C2)o1 11909068 MKOZLPWZEOUZDC-UHFFFAOYSA-N 435.543 4.444 0 50 IIAA O=C(c1ccc(Oc2ccccc2)cc1)[C@H]1CCCN(C(=O)CCN2CCCCC2=O)C1 12112305 UVQQUZFZTLLHQY-NRFANRHFSA-N 434.536 4.303 0 50 IIAA Cc1ccc2cc(CN(CCc3ccc(F)cc3)C(=O)Cn3cccn3)c(N(C)C)nc2c1 12217968 KFVFQKYWVWRUOD-UHFFFAOYSA-N 445.542 4.216 0 50 IIAA O=C(Cc1ccc(N2CCC(NC3Cc4ccccc4C3)CC2)cc1)NCc1ccccc1 12570862 BSMOQICEQOKVHU-UHFFFAOYSA-N 439.603 4.271 0 50 IIAA O=C(Cc1ccccc1)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@H]1CCCO1 12706122 DPGWGYWARLNAFB-HHHXNRCGSA-N 432.608 4.116 0 50 IIAA Cc1cc(C)c(CN2CCc3nnc([C@H](C)NC(=O)CCc4ccccc4)n3CC2)cc1C 14878634 BAGKDXNTTQDNSI-QFIPXVFZSA-N 445.611 4.072 0 50 IIAA C[C@@H]1CN(Cc2cn[nH]c2-c2ccc(C#N)cc2)CCN1c1ccc(C(F)(F)F)cn1 88286053 VNTCGXMLDSKOKN-OAHLLOKOSA-N 426.446 4.073 0 50 IIAA in-vitro CC(C)[C@@H](C(=O)N[C@@H](c1ccccc1)c1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O 253396243 AXRKNURQMYHWKN-ZEQRLZLVSA-N 438.531 4.449 0 50 IIAA CCn1ncc(C(=O)N[C@@H]2CC3(CCN(C)CC3)Oc3ccccc32)c1-c1ccccc1 427523647 HOUOHICZGYLYRY-JOCHJYFZSA-N 430.552 4.288 0 50 IIAA O=C(Nc1cccc(-c2cn[nH]c2)c1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 761566222 PROCNPQFEXFYKE-UHFFFAOYSA-N 436.468 4.269 0 50 IIAA O=C(NCc1ccc(Oc2cccc(F)c2)nc1)N[C@@H]1COc2c(F)cc(F)cc2C1 812018606 FHAIUTLFBAIIJV-KRWDZBQOSA-N 429.398 4.094 0 50 IIAA Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)N1CCC[C@]2(CC1)CNC(=O)O2 952970650 CRJDKVDCXMLRJI-VWLOTQADSA-N 434.492 4.425 0 50 IIAA CN1CCC[C@]2(CO)CCN(C(=O)c3cc(-c4ccc(Cl)cc4)nc4ccccc34)C[C@@H]12 1704300047 VDKUNKREALNGNZ-AOYPEHQESA-N 449.982 4.474 0 50 IIAA O=C(Nc1cccc(Cn2ccccc2=O)c1)c1ccn(-c2cccc(C(F)(F)F)c2)n1 1875259650 NKTYIXWTKLWSEI-UHFFFAOYSA-N 438.409 4.353 0 50 IIAA FC(F)(F)COc1nc(N2CCOCC2)nc(N(c2ccccc2)c2ccccc2)n1 771824 GPMDFBYMHJZBTF-UHFFFAOYSA-N 431.418 4.119 0 50 IIAA biogenic CCc1ccc(NC(=O)Cn2cnc3sc(C(=O)Nc4ccccc4)c(C)c3c2=O)cc1 955600 DULSGSSOHAHTAV-UHFFFAOYSA-N 446.532 4.220 0 50 IIAA COc1ccc(N(CC(=O)Nc2cccc(Cl)c2Cl)S(C)(=O)=O)cc1Cl 2852818 LHFOZBVMHZMGPW-UHFFFAOYSA-N 437.732 4.060 0 50 IIAA Cc1ccc(C(=O)NCC(=O)OCc2ccc(C(=O)Oc3ccc(Cl)cc3)cc2)cc1 2871474 FFRVMPCQRYYNKY-UHFFFAOYSA-N 437.879 4.341 0 50 IIAA C[C@H](C(=O)Nc1ccc(I)cc1)N1C(=O)c2cccc3cccc1c23 2875264 XBFLIUKURONVKY-GFCCVEGCSA-N 442.256 4.432 0 50 IIAA Oc1nc2ccccc2n1CCCN1CCC(n2c(O)nc3cc(Cl)ccc32)CC1 4175569 FGXWKSZFVQUSTL-UHFFFAOYSA-N 425.920 4.178 0 50 IIAA biogenic,world CCOC(=O)[C@@]1(CCOc2ccccc2)CCCN(Cc2cc(OC)c(O)c(OC)c2)C1 12712107 XMAXCEWCYWLICK-RUZDIDTESA-N 443.540 4.024 0 50 IIAA CC(C)(C)CN1CCC2(CC1)C(=O)N(CCCc1cccnc1)C(=O)N2Cc1ccccc1 14741042 PPEBOHCGEFYTTP-UHFFFAOYSA-N 448.611 4.359 0 50 IIAA COc1ccc(CN(C[C@H]2CCCO2)C(=O)c2cccc(F)c2)cc1OCC1(C)COC1 14881788 LZJZLHZGRKQOTD-OAQYLSRUSA-N 443.515 4.071 0 50 IIAA Clc1cccc(CN2CCC[C@H](c3nc4c5cnn(-c6ccccc6)c5ncn4n3)C2)c1 19639476 VEGZBUVEJPFQCJ-SFHVURJKSA-N 443.942 4.496 0 50 IIAA O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Br)cc1-c1nnn[nH]1 34046932 JXPULDIATMTIIN-UHFFFAOYSA-N 427.184 4.292 0 50 IIAA in-vivo CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccc(F)cc3)[C@@H](c3ccsc3)C2)c1 170618452 CIZCEWZNHVMIGN-HXUWFJFHSA-N 443.525 4.250 0 50 IIAA O=C(O)CC[C@H]1CCCN(C(=O)CCc2nc3cc(Br)ccc3s2)C1 238007877 JWYYVRUALJDXDG-GFCCVEGCSA-N 425.348 4.095 0 50 IIAA Cc1ccc(/C=C2/C(=O)N3c4ccccc4[C@]45CCN6CC7=CCO[C@@H]2[C@@H]([C@H]7C[C@H]64)[C@@H]35)cc1 245226050 GFIRKZRNWVSINQ-RLTPGFAISA-N 436.555 4.094 0 50 IIAA O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cnccc1Oc1ccccc1 499911264 DNPUMVVSKSQRTP-UHFFFAOYSA-N 437.521 4.301 0 50 IIAA Cc1cc(-c2cccc(Cl)c2)ccc1NC(=O)NC[C@@H]1CCC[C@@]12NC(=O)N(C)C2=O 752668641 HQCBFOJCDOTJJZ-GAJHUEQPSA-N 440.931 4.157 0 50 IIAA NC(=O)[C@H](Cc1ccccc1)OC(=O)c1ccc(Oc2cccc(Br)c2)cc1 1875343478 KSCLGWCVYSNXOY-FQEVSTJZSA-N 440.293 4.495 0 50 IIAA Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N[C@@H](Cc2cccs2)C(=O)O)cc1 2325877379 PXRCQCQEOHLLQP-NRFANRHFSA-N 449.507 4.474 0 50 IIAA CCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc2c1CC[C@@H](C)C2 636799 CJOYUCIGMRTPAW-GFCCVEGCSA-N 433.526 4.328 0 50 IIAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 1061320 LEOQSWUWWILKFL-ZDUSSCGKSA-N 446.878 4.398 0 50 IIAA NC(=O)c1c(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)sc2c1CCCC2 1158658 HTJOHHNTVUDNJN-UHFFFAOYSA-N 428.366 4.159 0 50 IIAA COc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccc(C)s3)c3ccccc32)cc1OC 2854512 MYWWVDQQUBRXNC-XMMPIXPASA-N 437.517 4.081 0 50 IIAA CS(=O)(=O)N(CC(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1Cl 2875688 XFQXXRDSFRCOLX-UHFFFAOYSA-N 441.258 4.417 0 50 IIAA COC(=O)c1cccc(O[C@H](NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)c1 3019024 JHWLVENKKHBBTD-ZGKFYVQTSA-N 428.699 4.378 0 50 IIAA Cc1noc(C)c1CC(=O)NC[C@H]1Cc2cc(-c3cnc4ccccc4c3)cc(F)c2O1 12128321 AXCOQUPLMPNCJR-HXUWFJFHSA-N 431.467 4.308 0 50 IIAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NCC=C(C)C)cc12 14748893 SOVSRNBTAXLCKN-FUHWJXTLSA-N 442.560 4.365 0 50 IIAA COc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3NCc2ccc(N3CCNC3=O)cc2)cc1 14967901 SBZKHGSOHIVORA-HSZRJFAPSA-N 445.567 4.214 0 50 IIAA O=C(CC[C@H]1CCCN(CCCc2ccccc2)C1)N1CCN(Cc2ccccc2)CC1 20450824 GYOBSGHUCWVBFJ-HHHXNRCGSA-N 433.640 4.456 0 50 IIAA CNC(=O)[C@@H]1C[C@@H](NCc2ccc(-c3ccccc3)cc2)CN1Cc1cccc(Cl)c1 32520267 NZMZYRRIIANQDW-RPBOFIJWSA-N 433.983 4.486 0 50 IIAA COc1ccccc1[C@@H]1CN(CC(=O)NCc2cccc(F)c2F)Cc2ccccc2O1 39413274 SKJRQVCPRJUNMF-QHCPKHFHSA-N 438.474 4.226 0 50 IIAA O=C(CN1Cc2ccccc2O[C@@H](c2ccccc2F)C1)NCc1n[nH]c2c1CCCCC2 42453713 BGGVIRQTGNUNAV-RUZDIDTESA-N 448.542 4.070 0 50 IIAA Cc1nn(-c2ccc(N3CCCCC3)nn2)c2c1[C@@H](c1ccccc1OC(C)C)CC(=O)N2 65363309 FJWUXJSOBXSJEM-LJQANCHMSA-N 446.555 4.222 0 50 IIAA O=C1CC[C@H](Sc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)C(=O)N1 170596288 RLYUUJMMMPVJJI-HNNXBMFYSA-N 433.320 4.138 0 50 IIAA CCCN1CCN(c2cccc3c2C(=O)N(Cc2cccc(C(F)(F)F)c2)C3=O)CC1 200525168 CBTWHXIXASONHI-UHFFFAOYSA-N 431.458 4.034 0 50 IIAA CC[C@H](C(=O)c1ccc(C)cc1)[C@H]1c2cc(Br)ccc2OC(=O)[C@H]1C(=O)OC 245235795 NNCHOCPXJJOWSP-ZYSHUDEJSA-N 445.309 4.458 0 50 IIAA CN1C(=O)N=C(O)[C@]2(Cc3cc4ccccc4nc3N3[C@H]4CC(C)(C)C[C@@](C)(C4)[C@@H]32)C1=O 248339344 STYLTALLJCVUIA-AERNUZQLSA-N 432.524 4.099 0 50 IIAA biogenic Cc1c(C(=O)N(C)CCc2ccccc2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 299793685 ILNUHVIGSSIANV-UHFFFAOYSA-N 437.547 4.441 0 50 IIAA CO[C@@H]1Cc2ccc(NC(=O)CCc3nc(O)c4c5c(sc4n3)C[C@@H](C)CC5)cc2C1 784712534 CALVOBDCXRUYLD-SUMWQHHRSA-N 437.565 4.207 0 50 IIAA OC[C@]12CN(Cc3cc(C4CCCCC4)no3)C[C@@H]1CN(Cc1ccc(Cl)s1)C2 1772808014 DYPYJAAOARHTNX-VGOFRKELSA-N 436.021 4.364 0 50 IIAA Cn1cc(CCNC(=O)[C@H]2CC[C@H](CN3Cc4ccccc4C3=O)CC2)c2ccccc21 1775942509 WDBCUWAPUAJSCP-MXVIHJGJSA-N 429.564 4.299 0 50 IIAA CC(C)(CNC(=O)Nc1nc2c(Oc3ccccc3)cccc2s1)N1CCOCC1 1875335057 QWNGNKJLYMCTHU-UHFFFAOYSA-N 426.542 4.321 0 50 IIAA CC(=O)N1C[C@@H]2[C@@H](CCC[C@H]2NC(=O)N[C@@H]2CCC[C@H]2c2ccc(C(F)(F)F)cc2)C1 1875338616 DVQNFGMZJPDUIN-AYZHRIAMSA-N 437.506 4.288 0 50 IIAA CN1Cc2cc(NC(=O)c3cc(-c4cccnc4)nc4onc(C5CC5)c34)ccc2NC1=O 2325741789 ZZFVLOPQMZJTAF-UHFFFAOYSA-N 440.463 4.392 0 50 IIAA COc1cc(CNc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccccc1Cl 624139 UUUMYYJCHSKGPU-UHFFFAOYSA-N 432.929 4.187 0 50 IIAA COC(=O)c1ccc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1 1011081 FTAOQKSGSRXNPH-YBEGLDIGSA-N 432.295 4.472 0 50 IIAA COc1ccc(CCCc2nnc(SCC(=O)Nc3cccc(F)c3)n2C)cc1C 1074644 VIVRYNIFYWGOFP-UHFFFAOYSA-N 428.533 4.177 0 50 IIAA CCc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 1078594 UTZKRAKAMIVNCL-UHFFFAOYSA-N 442.512 4.231 0 50 IIAA COC(=O)C1=CN(c2ccc(C)c(C)c2)C=C(C(=O)OC)C1c1cc(OC)ccc1OC 1118958 YIKCEYNVRSWMAO-UHFFFAOYSA-N 437.492 4.038 0 50 IIAA CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1 1126896 BGBMADNBTREPCM-INIZCTEOSA-N 425.794 4.331 0 50 IIAA Cc1cc(Cl)ccc1OCc1ccc(C(=O)Nc2cnn(C)c2C(=O)NCC(C)C)o1 2729766 JNKANNXUOISABM-UHFFFAOYSA-N 444.919 4.192 0 50 IIAA COc1ccc(NC(=S)NC(=O)c2ccccc2I)cc1Cl 2979586 JHEVPVFRXYZNMG-UHFFFAOYSA-N 446.697 4.080 0 50 IIAA CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc1OC 8395973 BYSLMYCIIZISHR-ZRRZQRFHSA-N 427.906 4.125 0 50 IIAA COc1ccc(C(=O)N[C@H](C)c2ccc(Cl)cc2)cc1OC1CCN(C(C)=O)CC1 12302639 NRHTVZJDVNIDAT-OAHLLOKOSA-N 430.932 4.229 0 50 IIAA CC(=O)c1ccc(C(=O)N(CCN(C)C)C[C@H]2CCCN(Cc3ccccc3F)C2)s1 12479967 SMWDYOCSEMHILG-IBGZPJMESA-N 445.604 4.006 0 50 IIAA COc1ccc(CNCc2cc3ccc(Cl)cc3n(Cc3ccccn3)c2=O)c(OC)c1 14987009 YSWMDGFHXBWPHO-UHFFFAOYSA-N 449.938 4.405 0 50 IIAA Cc1noc(C)c1COc1ccc(C(=O)N2CCN(c3nsc4ccccc34)CC2)cc1 20617513 YCGLAPZXQACWRW-UHFFFAOYSA-N 448.548 4.443 0 50 IIAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccncc2)C(=O)N1c1cccc(C(F)(F)F)c1 169679756 OYAYTABGNJMOJJ-SLFFLAALSA-N 439.393 4.152 0 50 IIAA CCCC[Sn](CCCC)(CCCC)c1c(OC(C)C)c(=O)c1=O 169745207 AMVLEBHYELFWJT-UHFFFAOYSA-N 429.189 4.126 0 50 IIAA COc1ccc(C2=NN(C(=O)CCCC(=O)O)[C@H](c3cccc(Cl)c3)C2)c(OC)c1 170612529 OVBYMVWGWKEBNN-IBGZPJMESA-N 430.888 4.290 0 50 IIAA CCCCOc1cc(OCCC)ccc1C(=O)NC1CCN(CCc2ccncc2)CC1 241815943 SEHYJRFELADGBD-UHFFFAOYSA-N 439.600 4.486 0 50 IIAA C[C@@]1(c2cccc(C(F)(F)F)c2)CCN(C(=O)Cn2nc(-c3ccccc3)ccc2=O)C1 1875257262 FXXHMZZBHCBZMQ-HSZRJFAPSA-N 441.453 4.119 0 50 IIAA CCn1cnnc1-c1ccc(C(=O)N(C)[C@@H]2c3cc(Cl)cc(Cl)c3C[C@H]2O)cc1 1875262490 MZOQGZCKWRKWBT-RTBURBONSA-N 431.323 4.002 0 50 IIAA Cc1cn2cc(NC(=O)C(=O)NC3(Cc4ccc(Cl)cc4Cl)CCC3)ccc2n1 2325820152 BSOPMANYVVNEEV-UHFFFAOYSA-N 431.323 4.170 0 50 IIAA CCOC(=O)C1=C(Nc2ccc(C)cc2)C[C@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1ccccc1 1233158 KYSRVHAIFGMNEQ-JJTGBXKASA-N 437.536 4.342 0 50 IIAA O=C(O)COc1ccc(Br)cc1/C=C1\SC(=O)N(Cc2ccccc2)C1=O 2852067 SIADZNHWUVXDAF-SXGWCWSVSA-N 448.294 4.149 0 50 IIAA CCOc1ccc([C@H]2c3cc(OC)c(OC)cc3CC(=O)N2c2cccc(C(=O)O)c2)cc1 3669696 ZVSZRSNEKOYBCK-VWLOTQADSA-N 447.487 4.479 0 50 IIAA C[C@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N[C@H](C(=O)O)c1ccccc1 6142086 OZBPVMCJZLVYJH-FYSMJZIKSA-N 443.455 4.169 0 50 IIAA COc1ccc(CN(C)Cc2ccncc2C)cc1OC[C@H](O)CN1CCCCCCC1 11873659 VDQJDVBCNPTFCJ-XMMPIXPASA-N 441.616 4.036 0 50 IIAA C/C(=C\c1ccccc1)CN1CCC2(CC[C@@H](CNC(=O)c3csc(C)n3)O2)CC1 11881928 QJXCRRGZDGFSDG-TVADFSRQSA-N 425.598 4.298 0 50 IIAA Cc1nc2ccc(C(=O)N3CCC[C@@H](CCC(=O)NCc4ccccc4F)C3)cc2nc1C 12090263 WMOOVKMEVATLTD-IBGZPJMESA-N 448.542 4.335 0 50 IIAA Cc1nc(C(=O)N2CCC([C@H](Cc3ccccc3)N(C)Cc3cccnc3)CC2)cs1 12181301 VFRNSPGLLYQRLL-DEOSSOPVSA-N 434.609 4.442 0 50 IIAA CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(C(=O)CC2=CCCCC2)CC1 12278430 FBZGKRPPMBLBBQ-VWLOTQADSA-N 448.611 4.233 0 50 IIAA COc1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccc(F)cc2)cc1OCC1(C)COC1 12278555 UBZWQWGDWHUMFR-OAQYLSRUSA-N 443.515 4.071 0 50 IIAA O=C(/C=C/c1ccncc1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CCCO1 12308957 SIJBZAJQKQYWMC-UROCCOEBSA-N 437.559 4.154 0 50 IIAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cccnc4)cc3N2)cc1OC 12846086 SBDVEJFMVSHQPB-KSSFIOAISA-N 447.417 4.208 0 50 IIAA CCOC(=O)c1nn(CCCc2ccccc2)c2c1CN(C(=O)[C@@H]1CC1(CC)CC)CC2 14536816 NOPJEFGTUVTALK-NRFANRHFSA-N 437.584 4.404 0 50 IIAA CCN(CC)C(=O)CSc1nnc(-c2ccc(NC(=O)/C=C/c3ccccc3)cc2)n1C 16184015 CJBBERZPEINJHG-LFIBNONCSA-N 449.580 4.095 0 50 IIAA COc1ccc(N2C(=O)C[C@H](N(CCc3cccs3)C(=O)Nc3ccccc3)C2=O)cc1 16382848 BTPGMIPDVXQJJH-NRFANRHFSA-N 449.532 4.165 0 50 IIAA S=C(Nc1ccc2c(c1)OCCO2)N1CCN(Cc2ccc(Cl)cc2Cl)CC1 17101998 WMUHOWHQKRRNFE-UHFFFAOYSA-N 438.380 4.279 0 50 IIAA O=C(CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Nc1cccc(Cl)c1 17781462 ZBNFTUZGCZOBCV-ULBZPVTCSA-N 442.902 4.171 0 50 IIAA CC[C@@H]1CCc2c(sc(NC(=O)[C@@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2C(=O)NC2CC2)C1 19641717 COGSIPNZUBGEDC-CBXSGWRZSA-N 444.597 4.231 0 50 IIAA Cc1ccccc1N1CCN([C@@H]2CCCN(Cc3cn(C)nc3-c3ccccc3)C2)CC1 22914449 ZYRPWXBTRASGAR-RUZDIDTESA-N 429.612 4.182 0 50 IIAA CC(C)NC(=O)c1ccnc(N2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)c1 67673133 XSMOLEHDAXTLSJ-UHFFFAOYSA-N 435.490 4.060 0 50 IIAA CCO[C@@H]1C[C@](NC(=O)OC(C)(C)C)(C(=O)NCCc2csc(C(C)C)n2)C1(C)C 170602215 QXGQKIUQUDPVSY-ZHRRBRCNSA-N 439.622 4.024 0 50 IIAA COc1cc(OC)cc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccccc3F)C2)c1 170615339 NGFQNYDAHJIDHK-HSZRJFAPSA-N 440.496 4.383 0 50 IIAA CC(C)[C@@H](CCNC(=O)C[C@H]1NC(=O)c2ccccc2N=C1O)c1ccc(Cl)cc1 252539702 OKDLONHGQVOZQL-YLJYHZDGSA-N 427.932 4.376 0 50 IIAA Cc1ccc([C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C3(COC3)N2Cc2ccccc2)cc1 258833847 MHZMZLLFIUTVCB-VWLOTQADSA-N 448.588 4.278 0 50 IIAA C[C@H](NC[C@@H](O)c1ccccc1Br)c1ccc(NC(=O)c2ccncc2)cc1 775422541 MXRZFIHRAYALMS-YCRPNKLZSA-N 440.341 4.481 0 50 IIAA Cc1nc(-c2cc(NC(=O)c3cccc(NC(=O)NC4CC4)c3)cc(C(F)(F)F)c2)n[nH]1 1452045034 NXGKAYWHPIJBNJ-UHFFFAOYSA-N 444.417 4.335 0 50 IIAA CC(=O)Nc1ccccc1OS(=O)(=O)c1cc(Cl)c(Cl)cc1Br 1474773683 CUYUHAWZNUNYCT-UHFFFAOYSA-N 439.114 4.482 0 50 IIAA O=C(C1CCC1)N1CCC(N2CCC[C@]3(CCc4cnc(-c5ccccc5)nc43)C2)CC1 1704314912 YAAWMHXDJMUXRO-MHZLTWQESA-N 430.596 4.215 0 50 IIAA 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 1772492763 CCMIOPBUEZFEFX-SLEDIHMVSA-N 444.568 4.354 0 50 IIAA O=C(CF)N[C@@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 2706941 JCCHHXIRSXXUMO-VIFPVBQESA-N 427.543 4.062 0 50 IIAA Cc1ccc(Cn2cc(-n3c(S)nnc3-c3ccc(Cn4nc(C)cc4C)o3)cn2)cc1 2808318 OZFVHAHJQWYRGT-UHFFFAOYSA-N 445.552 4.231 0 50 IIAA Cc1cccc(N(CC(=O)NCCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 2871990 CBZUDSUGJMPPLZ-UHFFFAOYSA-N 442.968 4.203 0 50 IIAA CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccccc3)n[nH]2)sc2c1CCCC2 6492035 DRUXFDXEXZHGMI-UHFFFAOYSA-N 442.566 4.320 0 50 IIAA COc1ccc(CN(C)C[C@@H]2CCCN(CCc3ccc(F)cc3)C2)c(OC)c1OC 11698546 RXAMPQMIJXZLCC-FQEVSTJZSA-N 430.564 4.238 0 50 IIAA O=C(CC[C@@H]1CCCN(Cc2ccc(F)cc2F)C1)N1CCN(Cc2ccccc2)CC1 11842892 WOJDXEMQGPMJRD-QFIPXVFZSA-N 441.566 4.301 0 50 IIAA CCOc1cccc(CN2CCC(Oc3ccc(C(=O)NCc4ccccn4)cc3)CC2)c1 11933225 MJWZVLBTODKFRG-UHFFFAOYSA-N 445.563 4.454 0 50 IIAA COCCN(CC1CCN(Cc2ccccc2F)CC1)C(=O)CCc1ccccc1C 12716896 SZJUIQMDAGIMBB-UHFFFAOYSA-N 426.576 4.454 0 50 IIAA C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 13949447 CARMEOHGLANNCH-BETUJISGSA-N 449.019 4.154 0 50 IIAA CC(=O)NC[C@@H]1CCCN(C(=O)c2ccc3nc(Cc4cccc(Cl)c4)oc3c2)C1 14975965 WXZQTUBNCULIBB-KRWDZBQOSA-N 425.916 4.060 0 50 IIAA CN(C(=O)c1ccccn1)[C@H](Cc1ccccc1)C1CCN(C(=O)Cc2ccsc2)CC1 15068097 BFZLMEFBQNCENH-XMMPIXPASA-N 447.604 4.308 0 50 IIAA CCOc1ccccc1N(CC(=O)NC1CCCC1)S(=O)(=O)c1ccc(SC)cc1 16391675 IIWOBPLBWQUOMV-UHFFFAOYSA-N 448.610 4.061 0 50 IIAA CCCOC(=O)[C@@H](CC(C)C)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18206789 ZUFHIOAKUMZURY-INSWNQOLSA-N 431.532 4.247 0 50 IIAA CCn1c(SCc2cc(=O)n3ccsc3n2)nnc1[C@H](C)Oc1cccc(Cl)c1 19646747 HRIXKUIWDLJWPV-LBPRGKRZSA-N 447.973 4.453 0 50 IIAA Cc1cc(C)cc(OCn2ccc(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)n2)c1 20028692 SAKZZZTYHNKCGR-UHFFFAOYSA-N 438.959 4.148 0 50 IIAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3cnn(C)c3)nc21 20602927 ZNQPNHICQGEQCF-UHFFFAOYSA-N 429.452 4.180 0 50 IIAA Cc1c(Cl)cccc1NC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1 239439208 ZOVOOTFNMXVFPY-NSZLKXBBSA-N 432.907 4.458 0 50 IIAA CC(C)(C)N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=Cc3cc(Cl)ccc3N1[C@H]2C(=O)c1cccs1 245256768 SHYRXROEJRPOQG-XGXHKWSGSA-N 440.952 4.268 0 50 IIAA O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)N[C@@H]1CCCc2c1[nH]c1c(Cl)cccc21 253412880 SJMKRGKUWJWJMR-JJDSTIRJSA-N 447.004 4.041 0 50 IIAA biogenic Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)NC[C@@H]4[C@@H]5Cc6ccccc6[C@@H]45)cc3C2=O)c1 488701470 HEAWHGCKTVQXBP-QQKQFIJSSA-N 436.511 4.420 0 50 IIAA Cc1sc2nc(CCNC(=O)c3ccc([C@H](C)N4CCCCC4)o3)nc(O)c2c1C 822267666 IZMCXOOZVGSBCW-AWEZNQCLSA-N 428.558 4.126 0 50 IIAA O[C@@H](CN=c1nc(-c2ccncc2)[nH]c2ccccc12)COc1cccc(Cl)c1Cl 920341081 YWKWGSGAELGKSD-HNNXBMFYSA-N 441.318 4.272 0 50 IIAA Cc1cc(N2CCN(Cc3ccc([C@@H]4CCCCO4)o3)CC2)nc(-c2ccccc2O)n1 952981250 UTKFOEHRXOZTNM-QFIPXVFZSA-N 434.540 4.314 0 50 IIAA CC[C@@H]1Cc2ccccc2CN1C(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O 1875305724 ZONPIQKJFMUTKJ-HXUWFJFHSA-N 429.545 4.489 0 50 IIAA O=C1C[C@@H](N2CCc3c(Cl)ccc(F)c3C2)C(=O)N1c1ccc(OC(F)(F)F)cc1 2325828637 NEMHKRNXYDSGEJ-QGZVFWFLSA-N 442.796 4.068 0 50 IIAA CC[C@H](C)NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Br 707242 MSIKHESDQJPTLF-QMMMGPOBSA-N 431.212 4.299 0 50 IIAA CCOc1cc(C(=O)NC(=S)Nc2cccc(C(C)=O)c2)cc(OCC)c1OCC 1171846 WHGJGGYSAMKQDD-UHFFFAOYSA-N 430.526 4.212 0 50 IIAA CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)cc1 2860634 PSEVZVDMARZTKD-UHFFFAOYSA-N 448.504 4.435 0 50 IIAA CCNS(=O)(=O)c1ccc(CCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 2877196 PIFIVAJTNHBCOV-UHFFFAOYSA-N 434.867 4.228 0 50 IIAA CCc1ccc(NC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1 8593263 IIYWOPLTHKDFGJ-UHFFFAOYSA-N 429.524 4.180 0 50 IIAA CCCCOc1ccc(C(=O)N/C(=C/C=C/c2ccccc2)C(=O)N2CCOCC2)cc1 8683663 SGGDMARYMXSLNE-FFJJFXQHSA-N 434.536 4.051 0 50 IIAA O=C(Cc1ccc(F)cc1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CCCO1 11699340 KCESARLRSWSEIO-DEOSSOPVSA-N 442.550 4.427 0 50 IIAA O=C(NC[C@@H]1CCC2(CCN(Cc3ccncc3)CC2)O1)c1ccc(-c2ccco2)cc1 11790822 BXSCVVPHUJFXAR-QHCPKHFHSA-N 431.536 4.285 0 50 IIAA Cc1nc(CC(=O)N(Cc2cccc(OC[C@@H]3CCOC3)c2)Cc2ccccn2)cs1 12155094 WQZJSLXCFLHBBR-HXUWFJFHSA-N 437.565 4.033 0 50 IIAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccccc1F)C1CCN(Cc2cccnc2)CC1 12190791 QTJYPFIHXFPFBY-SANMLTNESA-N 435.591 4.218 0 50 IIAA O=C(NC[C@H]1CCC2(CCN(C(=O)c3cc4ccccc4cn3)CC2)O1)C1CCCCC1 12196484 ZHFUSOBABPBAJC-JOCHJYFZSA-N 435.568 4.085 0 50 IIAA COc1ccc(CCN2CCC[C@@H](CN(C)Cc3ccc(OC(C)C)c(CO)c3)C2)cc1 12429688 KPVNTVCXQZJLRP-DEOSSOPVSA-N 440.628 4.361 0 50 IIAA CC1(C)C[C@@H](NCc2cc3cc4c(cc3n(CC3CCCCC3)c2=O)OCO4)CCO1 12570635 AKRLCRUELSCRLA-FQEVSTJZSA-N 426.557 4.358 0 50 IIAA CCC(CC)CN1CCC2(CC1)C(=O)N(Cc1ccc(OC)cc1)C(=O)N2CC(C)C 14530830 DQXHIYWYPJGRMT-UHFFFAOYSA-N 429.605 4.386 0 50 IIAA O=C([C@@H]1CC(c2ccccc2F)=NO1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20328156 CIOLNALRFDAQJG-VWLOTQADSA-N 443.522 4.253 0 50 IIAA CN(C[C@@H](O)c1ccccc1)C(=O)CCN1Cc2ccccc2O[C@H](c2ccccc2F)C1 23130051 JONUFDYNOYCUHY-RSXGOPAZSA-N 448.538 4.344 0 50 IIAA CCn1c2ccccc2c2cc(Nc3ccnc(NCCCN4CCOCC4)n3)ccc21 95100004 AFTZZRFCMOAFCR-UHFFFAOYSA-N 430.556 4.482 0 50 IIAA in-vitro Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c2ccc(C)cc2C)cc1 101671615 KVUSJIJJWHAQSK-JAXLGGSGSA-N 426.582 4.112 0 50 IIAA COc1ccc(-c2cc(N3CCC[C@H](NC(=O)c4cc(Cl)ccc4OC)C3)[nH]n2)cc1 169753664 YUYWYSFLZDUTGV-KRWDZBQOSA-N 440.931 4.146 0 50 IIAA CCC(CC)(C(=O)NC[C@@H]1CCN(c2cccc(OC)c2)C1)c1ccc(OC)c(OC)c1 170595136 CDCUWOGDIBEPTL-IBGZPJMESA-N 440.584 4.413 0 50 IIAA C[C@@H]1CN(CCC(=O)N2CCCC[C@H]2c2nc3cc(F)ccc3[nH]2)Cc2ccccc2O1 243956747 CDGNBWWVLIWAKE-VGSWGCGISA-N 436.531 4.429 0 50 IIAA COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)[C@@H](C(C)C)N1Cc2ccccc2C1=O 334161924 KSSWRUXVLNZVCO-LADGPHEKSA-N 431.536 4.351 0 50 IIAA O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc(I)cc1 644822 QIRIZBXKUVILGH-UHFFFAOYSA-N 427.185 4.111 0 50 IIAA COc1cc([C@H]2[C@@H](Oc3ccccc3)C(=O)N2Cc2ccc(F)cc2)cc(OC)c1OC 1420855 AKLHWUYLGTXCDY-LADGPHEKSA-N 437.467 4.383 0 50 IIAA CCn1c(SCC(=O)c2ccc3c(c2)OCO3)nc2sc3c(c2c1=O)CCCC3 2522421 ZBFFIOVDLMXPAT-UHFFFAOYSA-N 428.535 4.060 0 50 IIAA COc1nnc(-c2ccc(N3CCOCC3)c(NC(=O)c3cccs3)c2)c2ccccc12 2841351 RBQQICAPXBEAME-UHFFFAOYSA-N 446.532 4.456 0 50 IIAA CCOc1ccc(NC(=O)CCc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1 2851162 UWGZBQHUGJLRLF-UHFFFAOYSA-N 438.549 4.135 0 50 IIAA Cc1ccccc1Cn1ccc(NC(=O)c2cc3nc(C4CC4)cc(C(F)(F)F)n3n2)n1 2886583 ZQCJYOGUNODWLM-UHFFFAOYSA-N 440.429 4.431 0 50 IIAA Cc1cc(C(=O)N(C)CC2CCN(CCc3cccc(C(F)(F)F)c3)CC2)nc(C)n1 12443286 GRVXDDDUATUHAJ-UHFFFAOYSA-N 434.506 4.139 0 50 IIAA CN(CCc1ccccn1)C(=O)CC[C@H]1CCCN(Cc2ccccc2OC(F)F)C1 13594289 YUYJVZYZSCLFPA-LJQANCHMSA-N 431.527 4.376 0 50 IIAA Cc1c(C(=O)NCCc2ccccc2Cl)sc2ncnc(NC[C@@H]3CCCO3)c12 14962987 VBDWGOUCSKHWIJ-HNNXBMFYSA-N 430.961 4.217 0 50 IIAA COc1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccc(Br)o2)cc1 16183156 IMOICXAUFFXIGX-GHRIWEEISA-N 441.281 4.460 0 50 IIAA Clc1nc(N2CCCC2)sc1CN1CCC[C@@H](Nc2ccc3c(c2)OCCO3)C1 64151718 KAWQVOOCPSQSFO-MRXNPFEDSA-N 434.993 4.244 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c2cc(Cl)ccc2C)cc1 101371081 CQCJOHRJHRYOAE-BBTUJRGHSA-N 447.000 4.457 0 50 IIAA O=C(Cc1ccccc1)N[C@H](C(Cl)(Cl)Cl)S(=O)(=O)c1ccc(Cl)cc1 109117050 FZSGSERNZKEIGH-HNNXBMFYSA-N 441.163 4.169 0 50 IIAA CS(=O)(=O)c1ccc(F)c(CNC(=O)[C@@H](Sc2ccccc2)c2ccccc2)c1 225708517 LSPXGKVSJHEVSH-NRFANRHFSA-N 429.538 4.379 0 50 IIAA C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N[C@H]2CCOc3ccccc32)c1 252444277 NRUIWVCGIQIHSB-JTSKRJEESA-N 448.544 4.080 0 50 IIAA CN(CCCN(C)C(=O)c1cnn(-c2ccc(F)cc2)c1C(F)(F)F)Cc1ccncc1 328591880 FQUZMGWCIQAYAS-UHFFFAOYSA-N 449.452 4.019 0 50 IIAA CC(C)(C)OC(=O)N1C[C@H]2CCN(C(=O)COc3ccccc3-c3ccccc3)C[C@@H]2C1 328593801 LETGNGJEBGZISF-NHCUHLMSSA-N 436.552 4.448 0 50 IIAA CNC(=O)c1cc2cc(NC(=O)NCc3cccc(COc4ccccc4)c3)ccc2[nH]1 471370236 SZWKJPCBHWNCIJ-UHFFFAOYSA-N 428.492 4.428 0 50 IIAA C[C@@]1(c2ccc(NC(=O)c3ccc(-c4cc(F)c(F)c(F)c4)cc3)cc2)NC(=O)NC1=O 742046413 ATTOBZQAYSGDCB-QHCPKHFHSA-N 439.393 4.078 0 50 IIAA CC(=O)N1CCN(c2ccccc2CN[C@@H]2C[C@H]2Cc2ccc(C(F)(F)F)cc2)CC1 1875257166 NLKGMBLHZVQPTQ-IFMALSPDSA-N 431.502 4.095 0 50 IIAA CC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3 634521 GSJYHJAQOAOALX-OAQYLSRUSA-N 435.476 4.282 0 50 IIAA O=C(NC1CCCC1)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Br 1023712 DNZQRRTZLWOXKM-UHFFFAOYSA-N 443.223 4.443 0 50 IIAA Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1Cl 1137737 RUBHAGOAFMEYAM-UHFFFAOYSA-N 436.942 4.250 0 50 IIAA O=C(Nc1cccc(F)c1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Br 1151941 ZTYQATUCDJFXST-UHFFFAOYSA-N 441.322 4.015 0 50 IIAA Cc1ccc(CNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 1173545 JKSWFOZORDDTSE-UHFFFAOYSA-N 442.968 4.469 0 50 IIAA CCC(=O)Nc1cc(C(=O)N(CC)C[C@H]2CCCO2)c2c(c1)nc(Cc1ccccc1)n2C 11784832 JUQWUPJDTRGEAL-HXUWFJFHSA-N 448.567 4.154 0 50 IIAA Cc1nnc(SCC(=O)N[C@H]2CC(C)(C)Cc3c2cnn3-c2ccccc2C)s1 11842501 GJXKZYDDNSSJJD-INIZCTEOSA-N 427.599 4.263 0 50 IIAA O=C(Nc1ccc2c3c(cccc13)CC2)c1ccccc1SCC(=O)N1CCOCC1 12375380 MLSGCPIGWMBAJV-UHFFFAOYSA-N 432.545 4.142 0 50 IIAA CCN(CC)CCNC(=O)c1cnn(-c2nccc(-c3cc4ccccc4o3)n2)c1C1CC1 12571155 VSRVJCGCKGSIRV-UHFFFAOYSA-N 444.539 4.025 0 50 IIAA Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)c2ccc(Oc3ccccc3)cc2)C1 19952447 CNDSLTVKPXKMRN-LJQANCHMSA-N 440.521 4.367 0 50 IIAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3cn(C)nc3C)nc21 20604222 CDBLFWXPWCDISJ-UHFFFAOYSA-N 443.479 4.489 0 50 IIAA O=C1N=C(O)N(c2cccc(Cl)c2)C(=O)C1(CCc1ccncc1)CCc1ccncc1 22534849 PQFLWGOXBKUHOD-UHFFFAOYSA-N 448.910 4.169 0 50 IIAA O=C(CN1CCN(Cc2ccccc2Cl)CC1)Nc1nc(-c2ccccc2)cs1 23095808 DHCURESOMKMDAM-UHFFFAOYSA-N 426.973 4.220 0 50 IIAA CCCCn1c(CN2CCCC[C@H]2c2cccnc2)cnc1S(=O)(=O)CC1CCC1 55358045 PERIUOJMWUKCTA-QFIPXVFZSA-N 430.618 4.379 0 50 IIAA O=C(Nc1ccc(Br)cc1)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 101078849 QUKKDAOPMBDDHQ-LSOMNZGLSA-N 439.309 4.237 0 50 IIAA O=C(Nc1ccc(Br)cc1)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 101079026 ZEMCMVIOUQAELG-BIPCEHGGSA-N 437.293 4.013 0 50 IIAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)C[C@@H](c1ccsc1)n1cccc1 263586221 RJYDVNNGTAGUTL-WWNPGLIZSA-N 429.630 4.269 0 50 IIAA biogenic CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)C3=CCCC3)CC2)[C@H]1OCc1ccccc1 299762882 DBFXUGYTELWEGY-FTJBHMTQSA-N 444.575 4.433 0 50 IIAA COc1ccc(-c2csc(-c3c(O)cn(C[C@@H]4COc5ccccc5O4)c3N)n2)cc1 409413212 FCQXRNGTYGFKES-MRXNPFEDSA-N 435.505 4.415 0 50 IIAA CC(C)Cc1noc([C@@H]2CCCN(C(=O)Cn3cc(C(=O)C4CC4)c4ccccc43)C2)n1 952988940 AQTNVFKPQILNJK-GOSISDBHSA-N 434.540 4.222 0 50 IIAA COc1ccc(C(NC(=O)CN2CCc3c(F)cccc3C2)c2ccc(OC)cc2)cc1 1459773660 GVVQSGNNVOCGLE-UHFFFAOYSA-N 434.511 4.107 0 50 IIAA Cc1noc(C)c1COc1ccc(CC(=O)N2CCN(Cc3ccccc3)[C@@H](C)C2)cc1 1460880436 PLTOCDMMNBYYJV-IBGZPJMESA-N 433.552 4.146 0 50 IIAA C[C@@H]1CN(Cc2ccccc2)C[C@@H]1NC(=O)Nc1cccc(C(=O)NCc2cccs2)c1 2325737129 DTZCSOGMNDERTB-JPYJTQIMSA-N 448.592 4.320 0 50 IIAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(-c2ccc(Br)cc2)o1 628533 JDSMMEMDXSEYKQ-UHFFFAOYSA-N 446.297 4.290 0 50 IIAA CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=S)NC(C)=O 835767 NDUFJLWRKNHYRK-UHFFFAOYSA-N 427.345 4.187 0 50 IIAA Cc1ccc(N(Cc2ccc(C(=O)NCCc3ccccc3)cc2)S(C)(=O)=O)cc1C 840243 LKXFJWQVDYWKLB-UHFFFAOYSA-N 436.577 4.242 0 50 IIAA CC1=C(C(=O)Nc2ccc(F)c(F)c2)[C@H](c2cccc(Br)c2)NC(=S)N1 1162756 ONLPPPRONZYLGY-INIZCTEOSA-N 438.297 4.159 0 50 IIAA CSc1nc(C)cc(Oc2ccc(OCCOc3ccc(Br)cc3)nn2)n1 2436381 DMGHRQHCHYSJHQ-UHFFFAOYSA-N 449.330 4.310 0 50 IIAA CCCCCC(=O)N[C@@H](NC(=S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl 2905408 ZPIOCPOQJINRTL-AWEZNQCLSA-N 440.780 4.064 0 50 IIAA CCOc1ccc(N2C(=O)N(c3ccc(Cl)c(Cl)c3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1 9971672 YHAYBJSGETZUHA-QZTJIDSGSA-N 441.336 4.004 0 50 IIAA COc1ccc(CCN2CCC(CN(C)Cc3c[nH]nc3-c3ccc(OC)cc3)CC2)cc1 11820385 SDTSBRFKPRHTIF-UHFFFAOYSA-N 448.611 4.480 0 50 IIAA CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)[C@H]2CCCN(C(C)C)C2)CC1 12757152 BDKZTZNCZILFNN-QHCPKHFHSA-N 428.617 4.302 0 50 IIAA COc1ccc(NS(=O)(=O)c2ccc(NC(=S)Nc3cccc(F)c3)cc2)cc1 13936366 CWXVARBWIJEQKA-UHFFFAOYSA-N 431.514 4.444 0 50 IIAA COc1ccc(CN2CCN(C(=O)C(c3ccccc3)c3ccccc3)CCC2=O)cc1 14882566 AUQJMAQDIFJVMC-UHFFFAOYSA-N 428.532 4.088 0 50 IIAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)NCc3ccccc3)c21 14994738 JYRMOSWMEVTPEG-UHFFFAOYSA-N 434.540 4.132 0 50 IIAA COc1c(C)cc(C(=O)[C@H]2CCCN(Cc3c(C)n(C)n(-c4ccccc4)c3=O)C2)cc1C 20350878 HCNYAQRZYHCMDH-NRFANRHFSA-N 447.579 4.205 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c2cccc(Cl)c2)cc1 101865512 DRHJAIPDJZRXDE-XGHQBKJUSA-N 432.973 4.149 0 50 IIAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1 137753445 IUBITZYLXRRGMJ-BHDDXSALSA-N 434.879 4.400 0 50 IIAA CCO[C@H]1C[C@](NC(=O)OC(C)(C)C)(C(=O)NCCc2cc3ccccc3o2)C1(C)C 170602297 LWZZSISHVDMESO-CYFREDJKSA-N 430.545 4.190 0 50 IIAA COc1cc(NC(=O)CN(C)[C@@]2(c3ccccc3)CCCCC2=O)c(OC)cc1Cl 170607265 GRPFWEOGBASDEX-HSZRJFAPSA-N 430.932 4.266 0 50 IIAA COc1ccc(-c2ncc(C(=O)N3CCC(O)(Cc4cccc(F)c4)CC3)s2)cc1 474840197 YAKDBOWPNYORLU-UHFFFAOYSA-N 426.513 4.168 0 50 IIAA O=c1ccccn1Cc1ccc(-c2nc(-c3ccc(OCc4cccnc4)cc3)no2)o1 1875258363 NJWZESFRJAEHMP-UHFFFAOYSA-N 426.432 4.181 0 50 IIAA Cc1ncc2c(n1)CC[C@@H](NC(=O)c1cc(-c3ccccc3F)nc3onc(C4CC4)c13)C2 2325708726 HWJAXQFVBWQCLN-MRXNPFEDSA-N 443.482 4.292 0 50 IIAA COc1ccc(Cl)cc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1 1209270 BISICIAOEPBZRO-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA COc1ccc(NC(=O)c2cc(Br)ccc2I)cc1 1213423 CWTVANDXZRZVTB-UHFFFAOYSA-N 432.055 4.315 0 50 IIAA Cc1ccc(OCC(=O)Nc2cccc(I)c2)c(Br)c1 1215517 MHMVQAHKEABGDP-UHFFFAOYSA-N 446.082 4.380 0 50 IIAA Cc1cc(C)n(Cn2ccc(C(=O)Nc3nc(-c4ccc(OC(F)F)cc4)cs3)n2)n1 2728615 FQYMOHACJVMPQC-UHFFFAOYSA-N 444.467 4.179 0 50 IIAA CCn1cc(NC(=O)c2ccc(COc3c(C)cccc3Cl)o2)c(C(=O)NC(C)C)n1 2730000 IACYUUSRDPWUAL-UHFFFAOYSA-N 444.919 4.427 0 50 IIAA CCCNC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 2829994 LZOCKWDIBQCNQY-UHFFFAOYSA-N 449.787 4.364 0 50 IIAA Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc1 2886403 UHMXBHLFZYBHFO-LJQANCHMSA-N 438.549 4.222 0 50 IIAA CCN(CC(=O)Nc1cccc(Cl)c1C)S(=O)(=O)c1ccc(Br)cc1 2890585 ZHFNDHRLQQZVEC-UHFFFAOYSA-N 445.766 4.060 0 50 IIAA COc1ccc(CNC[C@@H](CO)[C@@]2(Cc3ccccc3)CCOC(C)(C)C2)cc1OC 4831852 VEUHOUAMXIFPBM-BKMJKUGQSA-N 427.585 4.220 0 50 IIAA O=C1N[C@](Cc2ccc(F)cc2)(C2CCN(Cc3ccco3)CC2)C(=O)N1C1CCCC1 11971880 XAFBIJVKZWSCMA-RUZDIDTESA-N 439.531 4.107 0 50 IIAA COc1ccc(-c2ccc3c(c2)C[C@H](CNC(=O)c2cc(C)nc4ccc(C)cc24)O3)nn1 12027090 RJMIGQRNVMVAGH-LJQANCHMSA-N 440.503 4.051 0 50 IIAA COc1cc(CNCc2cc(C(C)C)no2)ccc1OC[C@@H](O)CN1CCCCCCC1 12457880 MHIJBYSHKMWBRL-NRFANRHFSA-N 445.604 4.102 0 50 IIAA CCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2cc(OC)cc(OC)c2)C1 12572040 SAQVOICEHFTSAC-DEOSSOPVSA-N 447.478 4.010 0 50 IIAA Cc1cccc(N2CCN(C(=O)c3cc4n(n3)C[C@H](c3ccc(Cl)cc3)OC4)CC2)c1 169759582 DWTZJNWEQSEVRR-HSZRJFAPSA-N 436.943 4.079 0 50 IIAA COc1ccc(C2(C(=O)N[C@H](CCSC)c3nc4ccccc4[nH]3)CCOCC2)cc1 223226457 LDBSYSGGCYGWEH-OAQYLSRUSA-N 439.581 4.230 0 50 IIAA O=C(Nc1cnn(-c2ccccc2)c1)[C@H](c1ccc(Cl)cc1Cl)N1CCOCC1 461975403 XQTQHUSIFZBRGH-FQEVSTJZSA-N 431.323 4.191 0 50 IIAA CC(C)(C)S(=O)(=O)Cc1cccc(NC(=O)c2ccc(-c3n[nH]c(C4CC4)n3)cc2)c1 483173013 MOTHJQFXZZUVJG-UHFFFAOYSA-N 438.553 4.315 0 50 IIAA CCOC(=O)CN(Cc1ccccc1)C(=O)c1ccc(Br)cc1OC(C)C 1434915922 QYMHLRKNFGBLMJ-UHFFFAOYSA-N 434.330 4.442 0 50 IIAA O=C(O)[C@H]1CN(Cc2cccc(OCc3c(F)cccc3Cl)c2)CC12CCOCC2 1857686988 LZAKIHPMTYZSIO-LJQANCHMSA-N 433.907 4.371 0 50 IIAA COc1cc2c(cc1NC(=O)CSc1nnc(-c3ccccc3)n1N)oc1ccccc12 2865609 UVOSRLFMJITQLX-UHFFFAOYSA-N 445.504 4.298 0 50 IIAA COc1ccccc1OCC(=O)N1CCC[C@H](c2nc(C)ncc2Cc2ccccc2)C1 11813314 YHCUXXJLCANGEN-NRFANRHFSA-N 431.536 4.169 0 50 IIAA COc1ccc(CCN2CCC[C@H](CN(C)Cc3c(OC)cc(OC)cc3OC)C2)cc1 12053816 LGCBWDTYSGZZTR-OAQYLSRUSA-N 442.600 4.108 0 50 IIAA CCCCc1ccc(NS(=O)(=O)c2ccc(OC)c(I)c2)cc1 13896681 DYOVLODOSBMNBZ-UHFFFAOYSA-N 445.322 4.443 0 50 IIAA O=C(NCc1nnc(SCc2ccncc2)n1-c1ccc(F)cc1)C1CCCCC1 15070315 YXOHRNUDLXFRJP-UHFFFAOYSA-N 425.533 4.290 0 50 IIAA COc1ccc(CCC(=O)N2CCCN(c3cc(-c4ccc(C)c(C)c4)n[nH]3)CC2)cc1 169755644 ATDVQMCKEXWUIO-UHFFFAOYSA-N 432.568 4.374 0 50 IIAA Cc1cccc(-c2nnnn2[C@@H]2C[C@H]2C)c1NC(=O)N1C[C@@H](C)O[C@H](c2ccsc2)C1 225680233 AVODFLPFVAJUFO-RGCFKVTRSA-N 438.557 4.285 0 50 IIAA Cc1ccc(NC(=O)CN2CC[C@]3(O)CCCC[C@H]3[C@@H]2c2ccc3c(c2)OCO3)c(C)c1 245312355 URXXWCUIYWGBRM-YMSRPXOMSA-N 436.552 4.339 0 50 IIAA 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)N5[O] 1772492765 HSNHEWPTHWDUDJ-ATCDZYRISA-N 434.597 4.084 0 50 IIAA CCCCc1nc(-c2nccn2C23C[C@H]4C[C@@H](CC(n5nnc(C)n5)(C4)C2)C3)c(Cl)[nH]1 1857697854 PFUGRNGGBZDECY-KILAXVPQSA-N 440.983 4.269 0 50 IIAA COc1ccc(C[C@@](C)(CO)NC(=O)c2ccc3c(ccn3Cc3ccccc3)c2)cc1 2325861070 DWIUVHRLJBPVKL-MHZLTWQESA-N 428.532 4.422 0 50 IIAA CC(C)(C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1 791048 AIESGDAOIMLZDB-UHFFFAOYSA-N 439.537 4.197 0 50 IIAA O=C(Nc1cccc(Br)c1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 940129 JCEWFEFWNSGTOH-FQEVSTJZSA-N 449.304 4.295 0 50 IIAA Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1Cl 1147918 XXJXNFOTIASFDE-UHFFFAOYSA-N 436.961 4.277 0 50 IIAA O=C1[C@H]2[C@H](C(=O)N1c1ccc3ccccc3c1)C1c3ccccc3C2(C(=O)O)c2ccccc21 1220862 JVGQDQDURUBNNW-OHTDUKGKSA-N 445.474 4.475 0 50 IIAA CCOc1ccc(NC(=O)[C@@H]2CCCN(c3nnc(-n4c(C)ccc4C)s3)C2)cc1 6806154 FWDSCDNCGNKGJS-QGZVFWFLSA-N 425.558 4.199 0 50 IIAA CCOc1cc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccco2)ccc1O 8590387 RIXVBGIRUBSTGG-NRFANRHFSA-N 435.407 4.375 0 50 IIAA O=C(CC[C@@]1(Cc2ccc(Cl)cc2)CCC(=O)N1)N[C@H](c1cccnc1)C(F)(F)F 11791034 WCPGRGAYIDGLOJ-UXHICEINSA-N 439.865 4.126 0 50 IIAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)CCC(F)(F)F)O3)n1 11882522 JVKRMWVSHDSYMC-GFCCVEGCSA-N 431.867 4.281 0 50 IIAA COc1ccccc1N1C[C@@H]2C[C@@H](c3nccn3-c3cccc(C)c3)N3CCC[C@@]23C1=O 11933787 VDRSVUYIJIPUTP-NHZRIVAWSA-N 428.536 4.132 0 50 IIAA COc1ccc(/C=C/C(=O)NC[C@H]2CCC3(CCN(CCCc4ccccc4)CC3)O2)cc1 12050604 YSQUYYXMBAXAIO-LECAJKHHSA-N 448.607 4.471 0 50 IIAA CN(CC1CCN(CCc2ccc(F)cc2)CC1)C(=O)c1ccc(-c2ccccc2)[nH]c1=O 12763713 FVPXAVNVAXLGLE-UHFFFAOYSA-N 447.554 4.208 0 50 IIAA CC(C)Cc1cc(CN2CCC[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)n[nH]1 20783431 CEEOKCFMFMFOFF-HSZRJFAPSA-N 449.565 4.414 0 50 IIAA O=C(Oc1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1)c1ccc(Br)cc1 101068785 RJIOZXWIVXOWGE-QZTJIDSGSA-N 426.266 4.124 0 50 IIAA Cc1cc(C)c2oc(C(=O)NC[C@H](c3cccc(C(F)(F)F)c3)N(C)C)cc(=O)c2c1 238881566 AVOBSAPQHIMKAG-GOSISDBHSA-N 432.442 4.461 0 50 IIAA OC1CCN(Cc2ccccc2CN[C@@H]2CCCC[C@H]3CN(Cc4ccccc4)C[C@H]32)CC1 252522977 BOLHZOHEUOVICL-WIIGKZCBSA-N 447.667 4.424 0 50 IIAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@H]2C(=O)N2CCOCC2)cc1F 1775973902 JNLZDULSQJBZQZ-WOJBJXKFSA-N 435.499 4.039 0 50 IIAA O=C(NCc1cc(F)ccc1N1CCOCC1)c1cc(-c2ccccc2C(F)(F)F)[nH]n1 1875260119 ZBKPNYWLWFDDCC-UHFFFAOYSA-N 448.420 4.001 0 50 IIAA Cc1c(C(=O)NC(C)(C)COc2ncc(C(F)(F)F)cc2Cl)ccc2cncn12 2325732494 BVDMLBUFBZPRFN-UHFFFAOYSA-N 426.826 4.297 0 50 IIAA NC(=O)[C@H](OC(=O)c1cc2sccc2n1CC1CC1)c1cccc(Br)c1 2325824770 PRFDGUIALRUDTM-QGZVFWFLSA-N 433.327 4.259 0 50 IIAA Cc1ccc(Cl)cc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1 885102 CDFMASRHTZJLNA-UHFFFAOYSA-N 428.941 4.478 0 50 IIAA Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 968278 GXPHKUHSUJUWKP-NTKDMRAZSA-N 441.549 4.374 0 50 IIAA biogenic,world O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1ccco1 1078905 PBYMITDELDGYPE-NRFANRHFSA-N 426.266 4.050 0 50 IIAA COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc(C)c2)cc1Br 1126815 UXGZAFXBWIDOPO-GOSISDBHSA-N 430.302 4.033 0 50 IIAA CCOC(=O)c1c(C)oc2c(Br)cc(NS(=O)(=O)c3ccccc3)cc12 1208699 ZWPFPVOXIQFMKG-UHFFFAOYSA-N 438.299 4.481 0 50 IIAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NCc1cc(C)n(C)n1 2853440 JKHHUKBRUMZETI-UHFFFAOYSA-N 428.583 4.044 0 50 IIAA CCOC(=O)c1c(NC(=O)CSc2nc(C)c3c(n2)CCCC3)sc(C(C)=O)c1C 2853501 CBBOZNLRUFOAQC-UHFFFAOYSA-N 447.582 4.144 0 50 IIAA CCOC(=O)C1=CN([C@H](C)c2ccccc2)C=C(C(=O)OCC)C1c1ccc2c(c1)OCO2 2881201 ZGRBFZZHBGBXHY-QGZVFWFLSA-N 449.503 4.470 0 50 IIAA CC(=O)c1ccc(N2CCN(c3ncnc4c3cnn4-c3cc(Cl)ccc3C)CC2)cc1 8582971 GLFRRQAHBPELIC-UHFFFAOYSA-N 446.942 4.307 0 50 IIAA CC(C)Cc1cc(CN2CCC[C@H](CNC(=O)C3(c4ccc(Cl)cc4)CC3)C2)n[nH]1 11819019 KKYDDHTYRTXRNZ-GOSISDBHSA-N 429.008 4.322 0 50 IIAA Cc1ccccc1N1CCN(C(=O)c2cn(Cc3cccc4ccccc34)nn2)[C@@H](C)C1 11844156 ONIDARDNIMOZED-FQEVSTJZSA-N 425.536 4.139 0 50 IIAA COc1cc(C)c(S(=O)(=O)Oc2ccc(C(=O)OCc3ccccc3)cc2)cc1C 12445228 IUCMNGQPNKPWAV-UHFFFAOYSA-N 426.490 4.437 0 50 IIAA COCC(=O)N1CCC(Oc2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)CC1 15003589 KXJMWYXXMIHODU-UHFFFAOYSA-N 436.596 4.158 0 50 IIAA COC(=O)c1ccc(NC(=O)CCCCCCC(=O)Nc2ccc(C(=O)OC)cc2)cc1 15637012 WDKYTPYMCNDZLF-UHFFFAOYSA-N 440.496 4.178 0 50 IIAA Cc1cc(NCCN2CCOCC2)n2nc(C(F)(F)F)c(-c3ccc(Cl)cc3)c2n1 15670903 BSOARDSIMTWMOF-UHFFFAOYSA-N 439.869 4.121 0 50 IIAA C[C@@H]1CN(c2ccccc2NC(=O)c2coc(CNC(=O)OC(C)(C)C)c2)C[C@@H](C)O1 170602165 KOAFHWVSDKOERW-HZPDHXFCSA-N 429.517 4.170 0 50 IIAA COc1ccccc1C1=NN(S(C)(=O)=O)[C@H](c2cc3cccc(OC)c3nc2Cl)C1 328597133 DTOBOIKJPFNHGF-KRWDZBQOSA-N 445.928 4.016 0 50 IIAA Cc1ccccc1Cn1ccc(NS(=O)(=O)c2c(C)cc(Br)cc2C)n1 2325841706 DLDSUZVWJBEZHB-UHFFFAOYSA-N 434.359 4.420 0 50 IIAA Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)ccc1Cl 633159 AVYBRKHQNKSASQ-UHFFFAOYSA-N 449.916 4.072 0 50 IIAA CCOC(=O)C1=CN(c2ccc(C(=O)OC)cc2)C=C(C(=O)OCC)C1c1cccs1 1066449 XTUQFSDAVJTDOR-UHFFFAOYSA-N 441.505 4.033 0 50 IIAA CCc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)c3ccc(C)cc3)cc2C1=O 1160594 CWOWRIKXQPXVFR-UHFFFAOYSA-N 427.456 4.398 0 50 IIAA COc1ccc(-n2c(SCC(=O)Nc3cccc(OC)c3)nc3ccccc3c2=O)cc1 2698943 KTFSGFQNDDSBTA-UHFFFAOYSA-N 447.516 4.134 0 50 IIAA CCC(CC)C(=O)Nc1cccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c1 10059725 GINDSEWKKZJMPB-UHFFFAOYSA-N 445.566 4.327 0 50 IIAA COc1cccc(CN(C)C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)c1 11667772 DMXMHSSZNGVPRU-UHFFFAOYSA-N 445.563 4.406 0 50 IIAA COc1ccccc1CCC(=O)NCCc1nnc(SCc2cccc(Cl)c2)n1C 12039742 XISSMWCNZRHZRJ-UHFFFAOYSA-N 444.988 4.061 0 50 IIAA COc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3ccco3)c(N3CCCC3)nc2c1 12155378 QOUMENHWAFIDHJ-OAQYLSRUSA-N 435.524 4.258 0 50 IIAA CCCN1CCC(N2CCOc3c(cc(-c4ccc(OC)c(OC)c4)cc3OC)C2)CC1 12281503 KJKFSWHABHXZPZ-UHFFFAOYSA-N 440.584 4.448 0 50 IIAA O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCC(OCc2cccnc2)CC1 12320384 KNCSAWXRTIQDKP-UHFFFAOYSA-N 445.878 4.263 0 50 IIAA CCOC(=O)N1CCN(c2c(Cl)cccc2NC(=O)Nc2ccc(OC)cc2)CC1 12413563 SQZQIBUFFMMVEM-UHFFFAOYSA-N 432.908 4.271 0 50 IIAA COc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 14010148 IQJKEOJDHRPNIT-DEDYPNTBSA-N 444.443 4.070 0 50 IIAA CN(Cc1nc2ccccc2o1)C(=O)CCc1nnc(CCc2c[nH]c3ccccc23)o1 19220147 JRAUGUDASNODTE-UHFFFAOYSA-N 429.480 4.069 0 50 IIAA CN(C(=O)OC(C)(C)C)[C@@]1(c2ccccc2Cl)CCCC[C@H]1NCc1nncn1C 170606815 CBIBEWORTBLNID-XMSQKQJNSA-N 433.984 4.263 0 50 IIAA Cc1ccc(CC(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2c2ccccc2Cl)cn1 225718684 YXGWLDYHERTUQZ-HXUWFJFHSA-N 429.948 4.407 0 50 IIAA C[C@@H](NC(=O)[C@@H]1CC(Cc2ccc3c(c2)OCO3)=NO1)c1cnc(-c2ccccc2)s1 299787334 WDDYKMLTAUGJGY-VLIAUNLRSA-N 435.505 4.104 0 50 IIAA COC(=O)c1c(N[C@H](NC(=O)C(C)C)C(Cl)(Cl)Cl)sc2c1CCCC2 822188 IDAFCHSLEMRJGQ-HNNXBMFYSA-N 427.781 4.294 0 50 IIAA O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 1134449 XPSNQBPWVLTZBI-UHFFFAOYSA-N 445.412 4.401 0 50 IIAA CCc1ccccc1N(CC(=O)N(C)Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1 1193956 QUNHUKIQPQNVJU-UHFFFAOYSA-N 436.577 4.411 0 50 IIAA COc1cccc(N(CC(=O)N[C@@H](C)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 2064756 SQQHUXXTZXOFDQ-IBGZPJMESA-N 438.549 4.076 0 50 IIAA COc1ccc(CN(C)Cc2ccccc2OC[C@H](O)CN2CCCCC2)c2cccnc12 12026922 LETQJIRRNNNTCG-HSZRJFAPSA-N 449.595 4.101 0 50 IIAA CC(C)OC(=O)/C(=C\c1ccccc1)NC(=O)c1ccc(I)cc1 12382672 IQLLHAWYMQPDHK-SFQUDFHCSA-N 435.261 4.014 0 50 IIAA Cc1ccccc1N1CCN([C@H]2CCCN(Cc3cn(C)nc3-c3ccccc3)C2)CC1 22914454 ZYRPWXBTRASGAR-VWLOTQADSA-N 429.612 4.182 0 50 IIAA Cc1ccc(Nc2ccc(N3CCN(C(=O)Nc4cccc(Cl)c4C)CC3)nn2)nc1 72139201 TWRNMSOTMXEMCE-UHFFFAOYSA-N 437.935 4.240 0 50 IIAA COc1cc(CNc2cccc(-c3nncn3C)c2)cc(Br)c1OC(F)F 237241570 NDAZKQVCJIANAC-UHFFFAOYSA-N 439.260 4.467 0 50 IIAA O=c1c2ccccc2nnn1C[C@H]1CC[C@H](C(=O)N2CCC(Cc3ccccc3)CC2)CC1 238901052 KRACMKLVGWFJGO-YHBQERECSA-N 444.579 4.079 0 50 IIAA Cc1cccc2c1CC[C@@H]2NC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 729437857 OBCMOZPCQONWPT-SFHVURJKSA-N 439.364 4.160 0 50 IIAA COC(=O)[C@@H]1CCCCC[C@@H]1NC(=O)c1cnn2c(-c3ccccc3)cc(C(F)F)nc12 1875317850 KJBOTEXRRAXXQN-WBVHZDCISA-N 442.466 4.186 0 50 IIAA Cc1nn(-c2ccccn2)c2ncc(-c3nc(-c4ccc(CN5CCCC5)cc4)no3)cc12 2325735969 PNEFOTORHFTZOK-UHFFFAOYSA-N 437.507 4.437 0 50 IIAA O=C(N[C@H](NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl)c1ccco1 808647 HCWCLTNWEKCHPG-GFCCVEGCSA-N 427.140 4.346 0 50 IIAA CCc1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1 1166572 TWSXCPCZUPUFOC-UHFFFAOYSA-N 438.549 4.400 0 50 IIAA Cc1nnsc1C(=O)N1CCC[C@@H](CCC(=O)Nc2ccc(C(F)(F)F)cc2)C1 11661417 ZXLJQVIIGOEUTD-ZDUSSCGKSA-N 426.464 4.136 0 50 IIAA COc1ccc(CN(Cc2cc3cccc(C)c3nc2N2CCC[C@H](O)C2)C(C)=O)cc1 12039627 BDSKQFMVGJCOPV-QHCPKHFHSA-N 433.552 4.062 0 50 IIAA CC(C)Oc1cccc(C(=O)[C@H]2CCCN(C(=O)c3cn(C)c4ccccc4c3=O)C2)c1 12315392 IWOQBQXVKXLLCX-IBGZPJMESA-N 432.520 4.061 0 50 IIAA COc1ccc(NC(=O)c2ccccc2NC(=O)C2CCN(C(=O)C(C)(C)C)CC2)cc1 12381269 TVSWUQAURTZITN-UHFFFAOYSA-N 437.540 4.171 0 50 IIAA COc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3cccc(C(C)=O)c3)C2)c(OC)c1 12716298 VVQHLAYSHQSJDG-HXUWFJFHSA-N 438.568 4.215 0 50 IIAA CCOc1cc(/C=C2\SC(=N)NC2=O)cc(Br)c1OC(=O)c1ccccc1 15769558 ZUYAKQFRLQJULW-GDNBJRDFSA-N 447.310 4.206 0 50 IIAA CSCCCN1CCOc2ccc(C3(O)CCN(c4ccccc4F)CC3)cc2C1 23232530 BFUJRZKHIGMHLO-UHFFFAOYSA-N 430.589 4.261 0 50 IIAA COC(=O)c1ccc(CN(C)Cc2nnc(SCc3ccccc3Cl)n2C)cc1 64158150 NUWIXWHMDKIPTK-UHFFFAOYSA-N 430.961 4.179 0 50 IIAA C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Cl)cc4)cc3)C(=O)[C@@H]2C1 101228608 ZJDAOUVKRNSFRV-VOBQZIQPSA-N 439.895 4.305 0 50 IIAA CCCn1c(C)nnc1CN1CCN(C(=O)OC(C)(C)C)C[C@@H]1c1ccccc1Cl 225732475 OPXDYXJZQROPKZ-LJQANCHMSA-N 433.984 4.444 0 50 IIAA O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)Nc1ccc(Oc2ccccc2Cl)cc1 239119607 IXBZREXZFWNDMJ-OPZHZCDLSA-N 448.906 4.124 0 50 IIAA C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(F)F 478654747 AKZCWPKCPFJQPU-BVGQSLNGSA-N 430.417 4.173 0 50 IIAA OC[C@@]12CN(Cc3cc(C4CCCCC4)no3)C[C@H]1CN(Cc1ccc(Cl)s1)C2 1772808013 DYPYJAAOARHTNX-JTSKRJEESA-N 436.021 4.364 0 50 IIAA O=C(N[C@@H]1CCC[C@@H]2CN(C(=O)c3ncccc3Cl)C[C@H]21)c1cc2ccoc2cc1F 1875326908 KOZKDVXPXYNEPV-IDHHARJASA-N 441.890 4.291 0 50 IIAA O=C(Nc1cccnc1)C1CCN(C(=O)CSc2ccc3c4c(cccc24)CC3)CC1 2325748383 CRCHVMNWPSHJCD-UHFFFAOYSA-N 431.561 4.303 0 50 IIAA COc1ccc(C)cc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1 869462 LFZSJVCJRCWSSJ-UHFFFAOYSA-N 442.512 4.285 0 50 IIAA O=C(NCc1ccc2c(c1)OCO2)c1cnn2c1N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F 1060653 OAPKLTLCNFTHQD-APWZRJJASA-N 444.413 4.202 0 50 IIAA CCOc1ccccc1Oc1c(C)oc2cc(OC(=O)N3CCOCC3)ccc2c1=O 1129803 PFKLCTGUQJLWFJ-UHFFFAOYSA-N 425.437 4.123 0 50 IIAA biogenic CO[C@@H](C(=O)Nc1ccnn1C1CCN(Cc2cccc(C(C)=O)c2)CC1)c1ccccc1 12302846 SSNRMMIIRZDYQU-RUZDIDTESA-N 446.551 4.249 0 50 IIAA O=C(CCC1CCN(C(=O)c2cc(C3CC3)n[nH]2)CC1)N1CCC(Cc2ccccc2)CC1 12304742 CHJJWTBPMOXUIJ-UHFFFAOYSA-N 448.611 4.401 0 50 IIAA O=C1C[C@@H](c2ccc(OCc3cccc(Cl)c3)cc2)c2c(n3ccsc3nc2=O)N1 12428708 RBYHLHWWVCDDMT-KRWDZBQOSA-N 437.908 4.463 0 50 IIAA FC(F)(F)c1cccc(Cc2noc(CN3CCC[C@@H](OCc4cccnc4)C3)n2)c1 12448145 UEHMIVQQICENBN-LJQANCHMSA-N 432.446 4.255 0 50 IIAA CCCN(C[C@@H]1CCCO1)C(=O)CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1 12575953 QOOUJTDNUIFZCY-KRWDZBQOSA-N 425.451 4.029 0 50 IIAA COc1ccc(CCN(C)[C@H]2CCCN(C(=O)Nc3ccc(F)cc3F)C2)cc1OC 12592741 ZVRRYRZOZQDHDJ-SFHVURJKSA-N 433.499 4.153 0 50 IIAA O=C(c1ccc(-c2ccccc2)c(F)c1)[C@@H]1CCCN(C(=O)CSc2ncccn2)C1 12701875 BDXHOYKGNMNEGP-LJQANCHMSA-N 435.524 4.496 0 50 IIAA COc1ccc(C(=O)N2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)cc1OC 19723151 XAUFFTOFZKIRJJ-UHFFFAOYSA-N 432.520 4.454 0 50 IIAA COC(=O)c1ccc(CN2CCC[C@@H](c3nnc(SCc4ccccc4)n3C)C2)cc1 20385634 SWNVBMMLMFOXKX-OAQYLSRUSA-N 436.581 4.274 0 50 IIAA COc1ccc(N2C(=O)C[C@H](SCC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)cc1 100271922 XZSDMVBTXYNMFO-INIZCTEOSA-N 439.320 4.006 0 50 IIAA COC(=O)c1nc(NC(=O)Cc2cc(F)c(F)cc2F)sc1-c1ccccc1OC 170625109 YVQAHOHHFUHQIK-UHFFFAOYSA-N 436.411 4.204 0 50 IIAA CCCCON1C(=O)[C@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 216088422 CYWXKNWKAUSELR-OHWVOJQTSA-N 441.953 4.165 0 50 IIAA COc1ccc2nc(O)c([C@@H]3CC(=O)Oc4c3c(C)cc3oc(=O)c5c(c43)CCC5)cc2c1 263584811 BAFRHWJIXRFVAH-KRWDZBQOSA-N 443.455 4.294 0 50 IIAA biogenic Cc1nc2ccccc2n1CCC(=O)N1CCC(=O)N(Cc2ccc3ccccc3c2)CC1 299760567 HVXAUICFQGAEGK-UHFFFAOYSA-N 440.547 4.149 0 50 IIAA Cc1noc(-c2ccc(S(=O)(=O)N3CCC[C@@H]3c3nc4cccc(C)c4[nH]3)o2)c1C 1506421483 GUEXAINDBJLZQH-MRXNPFEDSA-N 426.498 4.262 0 50 IIAA Cc1c(O)ccc(C(=O)N2CCc3nc[nH]c3[C@H]2c2ccc(Br)cc2)c1C 1875346034 QSLCRMGXRBMGJO-HXUWFJFHSA-N 426.314 4.283 0 50 IIAA O=C(COc1ccc(Br)cc1Cl)NC(=S)N1CCCc2ccccc21 676729 OYUBGDCTGXFJFL-UHFFFAOYSA-N 439.762 4.335 0 50 IIAA O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCN(c2ccccc2)CC1 2769272 SKRKJGKDILIYSE-UHFFFAOYSA-N 433.462 4.296 0 50 IIAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)c2ccc(C)cc2)cc1 2979697 AJNITSKRGVEESQ-UHFFFAOYSA-N 442.512 4.367 0 50 IIAA Cc1cnc(C)c(-c2cc(F)cc3c2O[C@@H](CNC(=O)Cc2c[nH]c4ccccc24)C3)n1 12130747 VKAFNDYRMNTTMH-LJQANCHMSA-N 430.483 4.043 0 50 IIAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccccc1F)C1CCN(Cc2cccnc2)CC1 12190792 QTJYPFIHXFPFBY-AREMUKBSSA-N 435.591 4.218 0 50 IIAA COCCn1cnc2sc3c(c2c1=O)CC[C@H](NCC1(c2ccccc2)CCCC1)C3 12208460 VQRWXWWPMXMHTF-IBGZPJMESA-N 437.609 4.063 0 50 IIAA CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2cccn2-c2nccs2)CC1 12612567 JWSNASALHBYQQA-UHFFFAOYSA-N 439.581 4.330 0 50 IIAA COc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)COc2ccc(C)cc2)CC3)cc1Cl 14882721 QGDXMTAESVUKOS-LJQANCHMSA-N 442.943 4.303 0 50 IIAA COc1ccccc1CNc1ncnc2sc(C(=O)N(C)[C@H](C)c3ccon3)c(C)c12 14961355 IHMCSQWBLFPUNU-CQSZACIVSA-N 437.525 4.442 0 50 IIAA O=C1CC[C@@](CCC(=O)N2CCC[C@@H](c3ccccc3)CC2)(Cc2ccc3c(c2)OCO3)N1 15000933 BIWIFIQCWDVQJL-AJTFRIOCSA-N 448.563 4.183 0 50 IIAA O=C(N[C@@]1(C(F)(F)F)N=C(c2ccccc2)N(Cc2ccccc2)C1=O)c1cccs1 19939311 BWXMZKHRQHIDCZ-NRFANRHFSA-N 443.450 4.226 0 50 IIAA CC(C)C[C@H](C(=O)N[C@H](C)c1cccc(OC(C)C)c1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 242389596 ZYQXEWFUBRJMPA-BRKWEVRTSA-N 426.557 4.017 0 50 IIAA CS(=O)(=O)Nc1ccccc1C1=NN(C(=O)C2CCCCC2)[C@@H](c2cccc(F)c2)C1 253433134 SONLPHLDNHTJOP-JOCHJYFZSA-N 443.544 4.455 0 50 IIAA Cn1cc(-c2csc(CC(=O)NCc3ccco3)n2)cc1C(=O)C(Cl)(Cl)Cl 408519086 YDQNBQAIHCOUBN-UHFFFAOYSA-N 446.743 4.153 0 50 IIAA Cc1coc2cc3oc(=O)c(CC(=O)N(C)C[C@@H]4CCCN5CCCC[C@H]45)c(C)c3cc12 409414519 LMRVKVODETXUDB-PGRDOPGGSA-N 436.552 4.421 0 50 IIAA biogenic C[C@@H]1CN(C(=O)c2cc3cc(C(F)(F)F)ccc3n2C)CCN1C(=O)OC(C)(C)C 742706837 HEZHVHMKEAFCQI-CYBMUJFWSA-N 425.451 4.279 0 50 IIAA O=C(C1CCC1)N1CCC(N2CCC[C@@]3(CCc4cnc(-c5ccccc5)nc43)C2)CC1 1704314911 YAAWMHXDJMUXRO-HHHXNRCGSA-N 430.596 4.215 0 50 IIAA O=C(Nc1cccc(Cn2cccnc2=O)c1)NC1CC(c2ccc(F)c(Cl)c2)C1 2325699967 GIEYXQAJBUPNEG-UHFFFAOYSA-N 426.879 4.152 0 50 IIAA C[C@@H](NC(=O)Cc1ccc(CNc2nccs2)s1)[C@H](O)c1c(F)cccc1Cl 2325860291 BIWCXYMCLCMFNK-ZMZPIMSZSA-N 439.965 4.390 0 50 IIAA CCOC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OCC)C1c1ccccc1OC 718792 LSDXCOBZWKQUKS-UHFFFAOYSA-N 425.456 4.332 0 50 IIAA CC[C@@]1(C(=O)c2ccccc2)[C@@H](c2ccc(Br)cc2)C1(C(=O)OC)C(=O)OC 1065366 CSUOQOAYHSWOFO-UTKZUKDTSA-N 445.309 4.158 0 50 IIAA Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCNC(=O)COc1ccc(F)cc1F 1097580 OILBJBAZJPVBAK-UHFFFAOYSA-N 428.357 4.391 0 50 IIAA O=C(CSc1ncccn1)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 1139567 AEUXNLDVQZCPBQ-UHFFFAOYSA-N 438.578 4.078 0 50 IIAA O=C(NCCCOC(=O)c1ccccc1Br)c1ccccc1Br 2753404 XNUUSBVBXARXRN-UHFFFAOYSA-N 441.119 4.189 0 50 IIAA CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Br)cc3)cc2)CC1 4109475 NFNNXSXMRBHTMH-UHFFFAOYSA-N 430.346 4.150 0 50 IIAA Cc1ccc(N2C(=O)N[C@](NC(=O)c3ccc(C(C)(C)C)cc3)(C(F)(F)F)C2=O)cc1C 8445421 SAVVMRKNDGTBRI-QFIPXVFZSA-N 447.457 4.346 0 50 IIAA O=c1[nH]c(CSc2nnc(COc3ccccc3)n2-c2ccccc2)nc2ccccc12 8609343 KOIQGFISWVBJSB-UHFFFAOYSA-N 441.516 4.375 0 50 IIAA aggregator COc1ccc(CN(C(=O)CCC(=O)N(C)C)C2CCCC2)cc1OCc1cccs1 11814570 QSENSAXGLUEHAF-UHFFFAOYSA-N 444.597 4.475 0 50 IIAA O=C(NCC1(c2ccccc2)CCOCC1)[C@H]1CC12CCN(Cc1cccc(F)c1)CC2 12036538 RQFOCHZLSASVGD-XMMPIXPASA-N 436.571 4.292 0 50 IIAA Cc1cnc(C)c(-c2ccc3c(c2)C[C@@H](CNC(=O)Cc2cccc(C(F)(F)F)c2)O3)n1 14994795 RHHFRTJBWUJCGU-FQEVSTJZSA-N 441.453 4.442 0 50 IIAA CC(=O)N1CCN(c2nc3cc(Cl)ccc3cc2CNC[C@@H](C)c2ccccc2)CC1 19301066 BFALZVVVQQFJRN-GOSISDBHSA-N 436.987 4.450 0 50 IIAA CC(C)(C)c1cc(NCCCN2CCOCC2)n2ncc(-c3ccc(Cl)cc3)c2n1 20519403 FHHKDDTWXLJDDX-UHFFFAOYSA-N 427.980 4.481 0 50 IIAA O=C(CN1C(=O)[C@H]2[C@@H]3C[C@H](C[C@@H]3c3ccccc3)[C@H]2C1=O)Nc1ccc(Cl)cc1Cl 239121269 JPLFFVNLURDJJN-XNPOXNAHSA-N 443.330 4.357 0 50 IIAA CCN1[C@H](c2ccc(Cl)cc2)[C@H](CNCc2cc(OC)cc(OC)c2)C[C@]1(C)CO 249684726 FANRUGUHMQRBOU-WUMKDDEVSA-N 432.992 4.281 0 50 IIAA CSCC[C@H](NC(=O)[C@@H](C(C)C)N1Cc2ccccc2C1=O)c1nc2ccccc2[nH]1 252523284 CGPPVHQYHADQBL-LEWJYISDSA-N 436.581 4.154 0 50 IIAA O=C(c1ccc(Nc2ncccn2)cc1)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21 253414918 ZBKDYXFBRCYKLP-NEUULRRLSA-N 429.568 4.255 0 50 IIAA biogenic C[C@@H](SCCN(C)[C@H](C)c1cn(-c2ccccc2)nn1)c1cn(-c2ccccc2)nn1 408516886 QBEBMDGJNKEOEX-RTBURBONSA-N 433.585 4.335 0 50 IIAA O=C(Nc1cccc(-c2nc([C@@H]3COc4ccccc4O3)no2)c1)[C@H]1Cc2ccccc2O1 445484010 UNONCFYGBOLWSH-YADHBBJMSA-N 441.443 4.191 0 50 IIAA O=C(Nc1n[nH]c2cc(F)ccc12)c1ccc(C(=O)Nc2n[nH]c3cc(F)ccc23)s1 487274101 FYWOZSSHKSVMMH-UHFFFAOYSA-N 438.419 4.284 0 50 IIAA NC(=O)[C@H](OC(=O)c1ccc(COc2ccccc2Br)cc1)c1ccccc1 919441713 ODINPAKQTZMMMA-HXUWFJFHSA-N 440.293 4.412 0 50 IIAA Cc1cc(C)c(C)c(S(=O)(=O)NCC(=O)N2Cc3ccccc3-c3ccccc3C2)c1C 1464658058 SNDKZGHVFKKIAT-UHFFFAOYSA-N 448.588 4.408 0 50 IIAA C[C@H](NC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc2nc(O)oc2c1 1479054618 CYGSQOJCFWDICO-ZDUSSCGKSA-N 434.418 4.145 0 50 IIAA COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccc(Cl)cc3)N(C)C)no2)cc1OC 1775977607 ZUQDPRKZFMWRPN-SFHVURJKSA-N 429.904 4.045 0 50 IIAA O=C(c1ccc(F)cc1)N1C[C@@H]2CCN(c3nc(C(F)(F)F)nc4ccccc34)[C@H]2C1 1775988532 SHFHFTZOZJDYMK-KSSFIOAISA-N 430.405 4.139 0 50 IIAA COc1ccc([C@@H]2c3c(C)nc4sc(C(C)=O)c(N)c4c3C[C@@](C)(O)[C@@H]2C(C)=O)cc1 1857795485 BOVHSBOTNOQVBT-DRMXPCRNSA-N 438.549 4.042 0 50 IIAA CC(=O)Nc1ccc(C(=O)N(C)C[C@@H](C)c2noc(-c3nc(Cl)sc3C)n2)s1 1875359073 SVGHWTAKQZWGPH-MRVPVSSYSA-N 439.950 4.051 0 50 IIAA C[C@H](c1ccccc1)N1C[C@H](C(=O)N[C@H](C(=O)OC(C)(C)C)C2CCCCC2)CC1=O 2325819495 GSANYKSONFCVCL-ZNLUXHQJSA-N 428.573 4.003 0 50 IIAA Cc1cccc2c1O[C@H](C(=O)N[C@@H]1CC[C@H](NC(=O)c3occc3-c3ccccc3)C1)C2 2325838998 FTDZDEQEONBUMJ-URVUXULASA-N 430.504 4.026 0 50 IIAA COc1ccc(-n2c(SCC(=O)NCc3ccccc3)nnc2-c2ccccc2)cc1 1141632 JHUMDYZNGOEPMG-UHFFFAOYSA-N 430.533 4.351 0 50 IIAA COCCCNC(=S)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1 2852897 IXHFIHSNFLUSRQ-UHFFFAOYSA-N 448.397 4.117 0 50 IIAA Cc1cc(Cl)ccc1C(=O)[C@H]1CCCN(C(=O)c2ccccc2N2CCOCC2)C1 11667955 NCUZBYLRTQWSJZ-SFHVURJKSA-N 426.944 4.220 0 50 IIAA COC(=O)c1cc(CNC(=O)Cc2cccc(C)c2)cc(NC(=O)c2ccccc2F)c1 11963461 MXAGOXCCTOSKNM-UHFFFAOYSA-N 434.467 4.032 0 50 IIAA Cc1ncc2c(c1CNC(=O)c1ccco1)CCN(C(=O)c1ccc(C(F)(F)F)cc1)C2 11972776 OVEHBEDMNDLFRD-UHFFFAOYSA-N 443.425 4.130 0 50 IIAA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O 13027895 RMVWMINFIXUFJJ-HOTGVXAUSA-N 429.494 4.206 0 50 IIAA CN(Cc1cc2c(cc1Cl)OCO2)Cc1nnc(SCCOc2ccccc2)n1C 14969179 WQWWZENVNSOLRS-UHFFFAOYSA-N 446.960 4.000 0 50 IIAA O=C(NCCc1ccccc1)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccco1 16192511 OAXALMNLUJZAGX-XDJHFCHBSA-N 439.309 4.172 0 50 IIAA Cc1ccc2nc(-c3ccc(NC(=O)CN4CCN(c5ccccn5)CC4)cc3)sc2c1 18254370 MVGSIWYIJIHRIT-UHFFFAOYSA-N 443.576 4.427 0 50 IIAA O=C(NCc1ccccc1)[C@@H](c1ccccc1)N1CCN(C(=O)c2ccc(Cl)cc2)CC1 225501457 WNNHEOCHPJTICV-XMMPIXPASA-N 447.966 4.156 0 50 IIAA CC(C)(C)NC(=O)N1CCC(NC(=O)C(C)(C)c2csc(-c3ccccc3F)n2)CC1 495351775 YMDXHUPFIVLURT-UHFFFAOYSA-N 446.592 4.316 0 50 IIAA CCO[C@@H]1C[C@H](NC(=O)[C@H]2CCCN2c2ncc(C(F)(F)F)cc2Cl)C12CCC2 1875260393 MKQTZAVBPSYXPE-OWCLPIDISA-N 431.886 4.187 0 50 IIAA CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N(CC)c3ccccc3)cc2)cc1 676944 AIFYDNISKNTEEB-UHFFFAOYSA-N 438.549 4.482 0 50 IIAA COc1ccc(C(=O)Nc2sc(C(=O)OC(C)C)c(C)c2C(=O)OC(C)C)cc1OC 994673 YVZJXFFUVMPNSH-UHFFFAOYSA-N 449.525 4.456 0 50 IIAA COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1OC 1073051 TUGNYSWWNSCOAW-UHFFFAOYSA-N 426.494 4.065 0 50 IIAA CCN(CC)C(=O)[C@@H]1CCCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)C1 11770235 VHBUXPQPWPHODX-JOCHJYFZSA-N 432.568 4.330 0 50 IIAA COc1ccc([C@@H](C)N(C)C(=O)CCc2nnc(CCc3c[nH]c4ccccc34)o2)cc1 11813541 IIKDKXJYVSJEHG-QGZVFWFLSA-N 432.524 4.497 0 50 IIAA O=C(CC[C@]1(Cc2cccs2)CCC(=O)N1)NCc1csc(-c2ccccc2)n1 12149407 VRCWOXCPEJPNNL-JOCHJYFZSA-N 425.579 4.160 0 50 IIAA O=C(Cn1c(=O)cc(C(=O)NCc2ccccc2)c2ccccc21)Nc1cccc(Cl)c1 12376468 VORGUCVYCYKOLO-UHFFFAOYSA-N 445.906 4.224 0 50 IIAA biogenic,in-vitro COc1cccc(-c2nn(-c3ccccc3)cc2CNCc2ccc(-n3cncn3)cc2)c1 12586165 FYCQDFHNBFFMTR-UHFFFAOYSA-N 436.519 4.418 0 50 IIAA COc1ccc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(F)cc3)cc2)cc1 13936365 ZJASIQKYENHVNL-UHFFFAOYSA-N 431.514 4.444 0 50 IIAA COc1ccccc1CNc1ncnc2sc(C(=O)N(C)[C@@H](C)c3ccon3)c(C)c12 14961352 IHMCSQWBLFPUNU-AWEZNQCLSA-N 437.525 4.442 0 50 IIAA COCC(=O)N(C)[C@@H](Cc1ccc(F)cc1)C1CCN([C@@H]2CCc3ccccc3C2)CC1 14990073 JEZKMIIKUDPCFY-FTJBHMTQSA-N 438.587 4.111 0 50 IIAA COc1ccc(CC(=O)NC[C@@H]2Cc3cc(-c4ccccc4C(C)=O)ccc3O2)cc1OC 14990689 LJXWJWGAHUEPBR-NRFANRHFSA-N 445.515 4.236 0 50 IIAA CC[C@H](C)Nc1cnc2c(c1)c(NC(=O)[C@H](C)CC)c(C(=O)OC)n2C[C@@H]1CCCO1 39344767 RPASXPGIJORXDD-VYDXJSESSA-N 430.549 4.197 0 50 IIAA Cc1c(C)n(C[C@H]2CCCO2)c2ncnc(NC(=O)N3CC[C@@H](Cc4ccccc4)C3)c12 225679404 NNTHKRCDSYYBQU-LEWJYISDSA-N 433.556 4.324 0 50 IIAA CCc1ccc(-c2csc(NC(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)c2C(=O)OC)cc1 245239557 KLEXWUKVTQVXEO-UOVPBQLFSA-N 425.506 4.226 0 50 IIAA Cc1cc2c(C)nc(N3CCC(N4CCC[C@@H](OCc5cccnc5)C4)CC3)nc2cc1F 299762314 UBJJUHDMLGTGMS-JOCHJYFZSA-N 449.574 4.431 0 50 IIAA CC(=O)c1oc2ccccc2c1NC(=O)[C@H](C)N1CCC(C(=O)Nc2cc(C)ccn2)CC1 2325709735 UEACGGFBEMSXMH-INIZCTEOSA-N 448.523 4.017 0 50 IIAA Fc1cnc(N2CCC(c3nc4cc(Cl)ccc4s3)CC2)[nH]c1=NCC(F)F 2325824593 IHPBMIQAQIYFDU-UHFFFAOYSA-N 427.883 4.362 0 50 IIAA CCCCCOc1ccc(Br)cc1CN[C@H](C(=O)O)C1(O)CCCCC1 2325868668 FUWODZGRTNNYRQ-GOSISDBHSA-N 428.367 4.256 0 50 IIAA Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N(C)Cc4cn(C)nc4C)cc3N2)cc1 999362 WLGAUYBFISOIGT-MJGOQNOKSA-N 446.477 4.166 0 50 IIAA O=C(Nc1ncn(Cc2ccccc2Cl)n1)c1ccn(COc2ccc(Cl)cc2)n1 2786777 GRAKUFDCKHRFFL-UHFFFAOYSA-N 443.294 4.119 0 50 IIAA CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2ccccc2C12CCN(Cc1cccnc1)CC2 11913519 ICNBYKPSUWLSFJ-RPBOFIJWSA-N 447.604 4.106 0 50 IIAA CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(NC(=O)c3ccccc3)s2)cc1 12380790 LXDBYUHOPMPUKP-ZDUSSCGKSA-N 426.523 4.112 0 50 IIAA COCCN1CC[C@@H](CN(C)Cc2cn(-c3cccc(C)c3)nc2-c2cccc(F)c2)C1 19223689 RBOQJPXOYFELDV-NRFANRHFSA-N 436.575 4.387 0 50 IIAA O=C(c1c[nH]c2ccccc12)[C@H](O)[C@@H](c1ccccc1)N1CCN(c2ccccc2)CC1 96822482 LLVJIEHGRJCBLN-XNMGPUDCSA-N 425.532 4.275 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c2cc(C)cc(C)c2)cc1 101670480 ZSAMYWLZSWVRAM-SXWKCWPCSA-N 426.582 4.112 0 50 IIAA CC(C)N1CCC(N2CCN(Cc3cccc4c3oc3ccccc34)C[C@H]2CCO)CC1 106724604 FDMGCVGMIGYMIB-HSZRJFAPSA-N 435.612 4.327 0 50 IIAA CC(=O)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1 115804937 ZNPDAYJZIRPRFQ-UHFFFAOYSA-N 441.491 4.102 0 50 IIAA O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NC1(Cc2ccccc2)CC1 225400508 QHLHLFYLNVOSPT-UHFFFAOYSA-N 440.609 4.075 0 50 IIAA O=C(O)c1ccccc1[C@@H]1[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]2ON1c1ccccc1 245240526 ZDTSWYWUPWCDBR-NJYVYQBISA-N 448.862 4.089 0 50 IIAA CC(C)(C)OC(=O)NCCC[C@@H](NC(=O)c1cc(-n2cccn2)ccn1)c1ccccc1 253428241 ILVHJACVMHZJET-HXUWFJFHSA-N 435.528 4.043 0 50 IIAA C[C@@H](c1cn(-c2ccccc2)nn1)N(C)CCS[C@H](C)c1cn(-c2ccccc2)nn1 408516885 QBEBMDGJNKEOEX-RBUKOAKNSA-N 433.585 4.335 0 50 IIAA COc1cc(C(=O)NS(=O)(=O)Cc2ccccc2)ccc1OCc1ccccc1Cl 916807649 ZXAHILPAPAGIQY-UHFFFAOYSA-N 445.924 4.187 0 50 IIAA CCOc1ccc([C@@H]2C[C@H]2C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)cc1 1775964760 BQVJKFSOFDSSBH-PDIWNELESA-N 442.581 4.248 0 50 IIAA CC(C)(C)SCCNC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 2989430 RMGBLNWAZNCKCE-UHFFFAOYSA-N 441.018 4.183 0 50 IIAA CC(C)c1ccc([C@H](CNC(=O)c2cc(-c3cccs3)on2)N2CCOCC2)cc1 15859658 JRRAPCSTJVDFGI-FQEVSTJZSA-N 425.554 4.330 0 50 IIAA Cc1c(C(=O)N2CCN(C(C)C)CC2)sc2ncnc(N[C@H](C)c3cccs3)c12 20256866 XACOAXWRIKAULA-OAHLLOKOSA-N 429.615 4.401 0 50 IIAA Cc1ccc2nc(-c3ccc(N4C(=O)C[C@H](N5C[C@@H](C)O[C@H](C)C5)C4=O)cc3)sc2c1 100619797 FARUWAZGYWCGTG-QINHECLXSA-N 435.549 4.013 0 50 IIAA CC(C)(C)OC(=O)N1CC[C@@H](CN2CCO[C@@H](c3cccc(Br)c3)C2)C1 225385089 ARGICGFFXFBWSL-MAUKXSAKSA-N 425.367 4.079 0 50 IIAA COCCn1ccc2c(OCC(=O)N3CCCC[C@@H]3c3nc4ccccc4n3C)cccc21 263588093 OZPRHGYRMFNCQZ-HSZRJFAPSA-N 446.551 4.307 0 50 IIAA Cc1cc(C)n(C[C@@H]2CN(Cc3c(-c4ccc(Cl)cc4)nc4sccn34)CCO2)n1 303322741 MIUMUWMHEKALQO-IBGZPJMESA-N 441.988 4.431 0 50 IIAA COc1ccc(-c2noc(CCC(=O)N[C@@H]3CCCc4c3[nH]c3ccccc43)n2)cc1OC 409415019 RBFITWSAWZEGMQ-LJQANCHMSA-N 446.507 4.362 0 50 IIAA CC(C)(C)OC(=O)N1CC[C@@H](C(=O)Nc2ccccc2-c2n[nH]c(-c3ccccc3)n2)C1 740817768 MQWLYNVYJQEMKB-QGZVFWFLSA-N 433.512 4.334 0 50 IIAA CC1=C[C@]23C(=O)[C@H](C=C4COC(C)(C)O[C@@H]4[C@]24OC(C)(C)O[C@H]14)[C@@H]1[C@H](C[C@H]3C)C1(C)C 888084613 JOKBBQPBIIZMJV-FTILHJBDSA-N 428.569 4.412 0 50 IIAA Cc1cc(F)cc(C2(F)CCN(c3ccc(S(N)(=O)=O)c(C(F)(F)F)c3)CC2)c1 2325703444 RHCOSMNUYZCKLG-UHFFFAOYSA-N 434.430 4.266 0 50 IIAA COC(=O)[C@@H]1CN(S(=O)(=O)c2cc(Cl)cc(-c3ccccc3)c2)Cc2ccccc21 2325818963 JBCNSVSPLZGGRZ-JOCHJYFZSA-N 441.936 4.468 0 50 IIAA NCc1nc(-c2ccc(NC(=O)c3ccc4ncn(-c5ccc(Cl)cc5)c4c3)cc2)n[nH]1 2325879047 GCWXCVWZALWMLD-UHFFFAOYSA-N 443.898 4.175 0 50 IIAA Cc1ccc(Cn2nc(C)c(-n3c(S)nnc3-c3cc(C(F)(F)F)n(C)n3)c2C)cc1 2731348 PSNIWISJDPZCFI-UHFFFAOYSA-N 447.490 4.145 0 50 IIAA O=C(NCc1ccccn1)c1ccc(OC2CCN(C3Cc4ccccc4C3)CC2)cc1 11665010 KGVYZAPVOABOTQ-UHFFFAOYSA-N 427.548 4.022 0 50 IIAA COc1ccc(CN(C[C@@H]2CCCO2)C(=O)CC2CCCC2)cc1OCC1(C)COC1 12038756 HXOCTTYNYJWBEL-NRFANRHFSA-N 431.573 4.198 0 50 IIAA COc1ccc2c(c1)C1=NN(C(C)=O)[C@H](c3cccc(I)c3)[C@@H]1CC2 12379353 HNYAYDDFAAGTEE-YLJYHZDGSA-N 446.288 4.170 0 50 IIAA Cc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)cc1 13153353 PTACUDVUIBNHFR-UHFFFAOYSA-N 443.547 4.283 0 50 IIAA COC(=O)c1cc(CNC(=O)C(C)C)cc(NC(=O)C2(c3ccc(Cl)cc3)CC2)c1 14882879 YALZMIVTVXYNRI-UHFFFAOYSA-N 428.916 4.069 0 50 IIAA COc1ccc(C(=O)NC[C@H](C)Oc2cccc(CN(C)Cc3ccoc3)c2)cc1OC 14884433 IGWQEHVKZKSHEQ-SFHVURJKSA-N 438.524 4.126 0 50 IIAA CC(C)n1cc(C(=O)NC2CCCCCC2)c(=O)c(C(=O)N(C)[C@H](C)c2nccs2)c1 14992896 LMIGHOLGTRDVIK-MRXNPFEDSA-N 444.601 4.172 0 50 IIAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@@H]2NCc1cn(CC(N)=O)c2ccccc12 15077983 XWZWJHFTHTVONV-QFIPXVFZSA-N 441.579 4.424 0 50 IIAA COC(=O)c1c(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 239331196 KHBDOFMETVJAIT-WRFANHODSA-N 429.469 4.111 0 50 IIAA Cc1cc2c(C)nc(N3CCC(N4CCC([C@@H](O)c5cccnc5)CC4)CC3)nc2cc1F 299761036 UAIHSGANXQZUCS-RUZDIDTESA-N 449.574 4.195 0 50 IIAA 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 669679209 KYELXPJVGNZIGC-QDDFAZQCSA-N 427.629 4.261 0 50 IIAA CCCn1c(C)nc2cc(NC(=O)[C@@H]3CC(=O)N(c4ccc(OC)c(Cl)c4)C3)ccc21 952979418 NSJYHTUHHPJXIY-OAHLLOKOSA-N 440.931 4.408 0 50 IIAA COc1cccc(C[C@H]2[C@H]3C[C@H](CN(C(=O)c4cnc(C)cc4C)C3)[C@@H]3CCCCN23)c1 2356158926 FIZITEUTJPOYQZ-HRHCJDDBSA-N 433.596 4.265 0 50 IIAA Cc1ccc(N2C(=O)C(Cl)=C(Nc3ccc(I)cc3)C2=O)cc1 949118 ASOBSOWUGLZLBJ-UHFFFAOYSA-N 438.652 4.035 0 50 IIAA COc1cccc(NC(=S)N[C@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c1 1187896 LARWFTASYLCLDB-INIZCTEOSA-N 446.787 4.037 0 50 IIAA CCn1c(=S)[nH]c2cc3c(NCc4ccccc4N4CCC(CO)CC4)ncnc3cc21 1494447 NMKUPEWPVORTPC-UHFFFAOYSA-N 448.596 4.483 0 50 IIAA Cc1ccnn1[C@H](C)c1nnc(S)n1-c1cnn(Cc2ccc(Cl)cc2Cl)c1 2808570 IIYJYRVZJWWHSC-GFCCVEGCSA-N 434.356 4.222 0 50 IIAA O=C(NCCc1ccccc1)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1 6270586 NBLXTIGEXHZSCX-UHFFFAOYSA-N 431.517 4.008 0 50 IIAA O=C1N[C@@](Cc2ccc(F)cc2)(C2CCN(Cc3ccco3)CC2)C(=O)N1C1CCCC1 11971873 XAFBIJVKZWSCMA-VWLOTQADSA-N 439.531 4.107 0 50 IIAA COc1ccccc1CCC(=O)N1CCOc2c(cc(-c3nc(C)cnc3C)cc2OC)C1 12129002 BCXQTKCRNHKIED-UHFFFAOYSA-N 447.535 4.131 0 50 IIAA CC(=O)N[C@H](CC(C)C)c1nnc2n1CCN(Cc1ccc(-c3ccccc3)cc1)CC2 14879874 WYVHNOKIWDNRCP-XMMPIXPASA-N 431.584 4.227 0 50 IIAA Cc1nc2cc(OCc3cc(C(=O)N4CCN(C)[C@H](c5ccccc5)C4)no3)ccc2s1 20210166 FIWMLSJKUHJFAP-QFIPXVFZSA-N 448.548 4.301 0 50 IIAA Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)OC[C@H]4CCCN(C)C4)c3n2)cc1 21789070 SUHBZIOYQLUOCU-HNNXBMFYSA-N 432.446 4.222 0 50 IIAA C[C@H](NC[C@H](CO)Cc1cccc(Br)c1)c1ccc(-n2cncn2)cc1Cl 429418989 RWGYCFLAVRVABH-GOEBONIOSA-N 449.780 4.185 0 50 IIAA CC(C)N(C)Cc1cc(O[C@@H]2CCN(Cc3c(F)c(F)c(F)c(F)c3F)C2)ccn1 856597917 NSQQYANTBUAZGE-OAHLLOKOSA-N 429.433 4.271 0 50 IIAA Cc1csc(CN2CCN(Cc3cnn(Cc4ccc(C(F)(F)F)cc4)c3)CC2)n1 1875263710 UCQHLHPDMPIOEH-UHFFFAOYSA-N 435.519 4.033 0 50 IIAA COc1ccccc1-c1cc(C(=O)N2CCC[C@@H](CNC(=O)Nc3ccc(C)cc3)C2)n[nH]1 2325709308 ANIVRNPRXHFVST-SFHVURJKSA-N 447.539 4.068 0 50 IIAA C[C@H](c1ccccc1)N1C[C@H](C(=O)N2CC(Cc3cccc(Br)c3)C2)CC1=O 2325819429 DRWQXAGPTDQYDH-OXQOHEQNSA-N 441.369 4.060 0 50 IIAA O=C(Cc1csc(-c2cnccn2)n1)N1CCC[C@H]1Cc1ccccc1Br 2325826491 CFYSRQYMMWWLKI-INIZCTEOSA-N 443.370 4.139 0 50 IIAA Cc1nc(-c2ccsc2)sc1C(=O)NC1(CNC(=O)[C@@H](OCC(C)C)C(C)C)CC1 2325830020 YDMOVRKTSZAWII-KRWDZBQOSA-N 449.642 4.256 0 50 IIAA O=C(N[C@H](Cc1ccc(F)cc1)[C@@H]1COc2ccccc2O1)c1ccc(-c2cn[nH]c2)cc1 2325839698 BLQKENQZBIKRGO-RDGATRHJSA-N 443.478 4.397 0 50 IIAA CCCOc1ccc(C(=O)N2CCC[C@@]23CCCN(Cc2ccccn2)C3=O)cc1Cl 2356167382 XYCKDBAPXDWXQX-XMMPIXPASA-N 441.959 4.321 0 50 IIAA Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2 968277 GXPHKUHSUJUWKP-CYFREDJKSA-N 441.549 4.374 0 50 IIAA biogenic,world COc1cc(C=O)c(Br)cc1OCC(=O)Nc1cccc(C(F)(F)F)c1 1134663 KBGAUVJNJBBJCL-UHFFFAOYSA-N 432.192 4.307 0 50 IIAA Cc1cccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)c1 2840911 OTIHRFICGJSGPP-AWEZNQCLSA-N 429.611 4.433 0 50 IIAA C[C@@H](NC(=O)c1cc(-c2ccccn2)nc2ccc(Br)cc12)[C@@H]1CCCO1 6427785 HQROLVLIUKWAKJ-XCLFUZPHSA-N 426.314 4.357 0 50 IIAA COc1ccc2cc(C(=O)[C@@H]3CCCN(C(=O)CCc4c(C)nn(C)c4C)C3)ccc2c1 11663150 GUGAMQUFXHKEBD-JOCHJYFZSA-N 433.552 4.253 0 50 IIAA Cc1nc(CN(C)Cc2c(C(=O)N(C)CCc3ccccc3)nc3c(C)cccn23)cs1 12298834 BTJDZPGFCFDOJV-UHFFFAOYSA-N 447.608 4.354 0 50 IIAA Cc1ccccc1CN1CCC(CN(C[C@H]2CCCO2)C(=O)c2scnc2C)CC1 12303869 RLDZVPBHMDVEKT-JOCHJYFZSA-N 427.614 4.293 0 50 IIAA O=C(CCC1CCN([C@H]2CCc3ccccc3C2)CC1)N1CCN(c2ccccc2)CC1 12318434 OSVWCHMPXJEPPB-MHZLTWQESA-N 431.624 4.385 0 50 IIAA O=C(CN1CCN(c2cccc(Cl)c2)CC1)Nc1ccc(OC(F)(F)Cl)cc1 12428731 NBKSKDCIWZGYRO-UHFFFAOYSA-N 430.282 4.269 0 50 IIAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(Cc3cn(C)c4ccccc34)CC2)c1 12434449 MZKACHWXIXJDOI-UHFFFAOYSA-N 447.579 4.466 0 50 IIAA CC[C@H](C)Nc1cnc2c(c1)c(NC(=O)[C@@H](C)CC)c(C(=O)OC)n2C[C@H]1CCCO1 14741038 RPASXPGIJORXDD-YQQAZPJKSA-N 430.549 4.197 0 50 IIAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NCc2ccccc2)C4)cs1 14978425 BRBFIFPSOVWCOA-PBHICJAKSA-N 436.606 4.479 0 50 IIAA CC(C)c1csc(CN2CCC[C@@H](CNS(=O)(=O)c3cccc4cccnc34)C2)n1 55042042 NCWZROWUNGEFEH-KRWDZBQOSA-N 444.626 4.005 0 50 IIAA CCOC(=O)[C@@H]1CCN(C(=O)[C@H](C)Oc2ccc(Br)cc2)c2ccccc21 170602921 XPXLXJJIRJJHFJ-KBXCAEBGSA-N 432.314 4.300 0 50 IIAA CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(Cl)c(Cl)c1 663083 DIJGSMXVUZCCCJ-OAHLLOKOSA-N 432.259 4.358 0 50 IIAA biogenic,in-vitro Cc1cc2ccccc2n2c(SCC(=O)Nc3nsc(-c4ccccc4)n3)nnc12 1100845 FUYSIWXSWWBVCT-UHFFFAOYSA-N 432.534 4.440 0 50 IIAA CC(=O)[C@H](C[C@@H](C(C)=O)C(=O)Nc1ccccc1Cl)C(=O)Nc1ccccc1Cl 2161700 WGLGFAXMURDXDQ-GJZGRUSLSA-N 435.307 4.371 0 50 IIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)c2ccccc2)cc1 2979577 MUIQHUHIOWWBLN-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA COc1ccc(-c2nc(NCc3ccco3)n(S(=O)(=O)c3ccc(Cl)cc3)n2)cc1 9409830 SGLXTBSWLLGGLJ-UHFFFAOYSA-N 444.900 4.049 0 50 IIAA CN(CC1CCN(CCc2ccc(F)cc2)CC1)C(=O)[C@@H]1CCCN(Cc2ccco2)C1 11773450 ZIXGOXOYWXKOKO-HSZRJFAPSA-N 441.591 4.044 0 50 IIAA Cc1ccccc1NC(=O)Nc1ccnn1C1CCN(C(=O)[C@@H]2Cc3ccccc3O2)CC1 11843341 YILXVDXEGMRZKO-QFIPXVFZSA-N 445.523 4.003 0 50 IIAA O=C(CC[C@]1(Cc2cccs2)CCC(=O)N1)NCc1scnc1-c1ccccc1 15004593 DDUABCWZZTZTKS-JOCHJYFZSA-N 425.579 4.160 0 50 IIAA O=S(=O)(NC[C@@H]1CCCN(Cc2cc3ccccc3o2)C1)c1cccc2cccnc12 15062840 DFEUCVZIMKQFMM-SFHVURJKSA-N 435.549 4.172 0 50 IIAA Brc1ccc(-c2nc(NCCCN3CCOCC3)c3ccccc3n2)cc1 22170600 AEMMQDMNUCTKSX-UHFFFAOYSA-N 427.346 4.194 0 50 IIAA CN(Cc1nc(-c2cccs2)no1)C(=O)C1CCN(Cc2ccccc2Cl)CC1 67622984 ASRLXYAHTLSRIN-UHFFFAOYSA-N 430.961 4.322 0 50 IIAA CCN(CC)C(=O)COc1ccc(NC(=O)c2cc3cc(OC)ccc3[nH]2)cc1Cl 170604878 LLLWAYIIRRSZRK-UHFFFAOYSA-N 429.904 4.329 0 50 IIAA CCOc1cccc2cc([C@H]3CC(c4cccs4)=NN3S(C)(=O)=O)c(Cl)nc12 170612476 UROZAPGLIUSLAA-OAHLLOKOSA-N 435.958 4.459 0 50 IIAA C[C@@H](NS(=O)(=O)c1cccc(F)c1F)c1nc(-c2ccc(Br)cc2)c[nH]1 225656679 AUJXWTHGPBZINE-SNVBAGLBSA-N 442.285 4.157 0 50 IIAA COc1cccc(N2C(=O)[C@H]3[C@@H](c4cccs4)N(c4ccc(Cl)cc4)O[C@H]3C2=O)c1 229968910 ZAYSVDYPHSILKN-XUVXKRRUSA-N 440.908 4.461 0 50 IIAA O=C(Nc1ccc(Oc2ccc(Br)cc2)cc1)[C@@H]1[C@H]2C[C@@H]3OC(=O)[C@@H]1[C@H]3C2 239174573 QGFSZRWZGVGTKK-BBVHWWONSA-N 428.282 4.378 0 50 IIAA Cc1ccc(OCCC(=O)N2CCC[S@@](=O)(=NC(=O)CC3=CCCCC3)CC2)cc1C 2332238772 KTMCUACAICHVBZ-HKBQPEDESA-N 446.613 4.190 0 50 IIAA COC(=O)c1sc(NC(=O)/C=C/c2ccc(Br)cc2)c(C(=O)OC)c1C 1113529 JAGINOQFQFLNAP-RMKNXTFCSA-N 438.299 4.044 0 50 IIAA COc1cc(NC(=S)NC(=O)c2cccc(Cl)c2)ccc1NC(=O)c1ccco1 2982529 CXUQKOQSTZXHMU-UHFFFAOYSA-N 429.885 4.321 0 50 IIAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)c3cc(CC(C)C)n[nH]3)C2)c(C)c1 11818947 WBAOPIDDUGZNLN-GOSISDBHSA-N 426.561 4.196 0 50 IIAA COc1ccc(CCN(Cc2cnn(-c3ccc(F)cc3)c2)CC2CCN(C)CC2)cc1 12708231 YVLLJIUAUVGOOC-UHFFFAOYSA-N 436.575 4.407 0 50 IIAA COCCN(CC1CCN(Cc2ccccc2F)CC1)C(=O)c1ccc(C(C)=O)cc1 12718714 VSZWCOKGGGHOAP-UHFFFAOYSA-N 426.532 4.029 0 50 IIAA COc1ccc(CCN[C@H]2CCCN(c3nc(C)c4ccc(C)cc4n3)CC2)cc1OC 14977478 UFVQQKYQEDXPAM-NRFANRHFSA-N 434.584 4.455 0 50 IIAA Cc1ccc(-c2ccc(=O)n([C@H](C)C(=O)Nc3ccccc3C)n2)cc1NC(=O)C(C)C 16624553 KSLNTZVEXQFLPZ-GOSISDBHSA-N 432.524 4.321 0 50 IIAA O=C(OCC(=O)c1cccc2ccccc12)c1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1 100353740 JAPZSVDDRVUXPS-ZRZAMGCNSA-N 439.467 4.335 0 50 IIAA O=c1nc2n(nc1-c1ccccc1)C1(CCN(Cc3ccccc3)CC1)Nc1ccccc1-2 170620070 NOPYTTRWPHUKRF-UHFFFAOYSA-N 435.531 4.347 0 50 IIAA CCc1ccc(CN(C)Cc2c(C(=O)N(C)CCc3ccccc3)nc3sccn23)nc1 200578279 JCCDATOBNCRGJO-UHFFFAOYSA-N 447.608 4.300 0 50 IIAA CC(C)C[C@@H](NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2Cl)C1)c1nc2ccccc2[nH]1 252499977 SKTXFCLGWQPUEU-DYESRHJHSA-N 438.959 4.468 0 50 IIAA COc1cnccc1N1CCN(C(=O)[C@H]2CC=CC[C@@H]2c2nc3ccccc3s2)CC1 478458550 LNZVHHVEEISUFR-ROUUACIJSA-N 434.565 4.099 0 50 IIAA COc1ccc([C@H](NC(=O)CC2(c3oc(C)cc(=O)c3O)CCSCC2)C(C)C)cc1 1776111678 KWSVFNAOWAWFFG-OAQYLSRUSA-N 445.581 4.331 0 50 IIAA Cc1ccc(C(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)O)c2ccccc2)c2ccccc2)cc1 1875252214 GYFRSLXOVVRYMJ-GOTSBHOMSA-N 430.504 4.188 0 50 IIAA O=C(c1ccc(Oc2ccc(Cc3nn[nH]n3)cc2)cc1)N1CC(C[C@H]2C[C@H]3CC[C@H]2C3)C1 1875343803 VFZPEFYEXNKMLP-YUXAGFNASA-N 443.551 4.481 0 50 IIAA COc1ccc2cc(C(=O)N[C@@H](C)[C@H](NC(=O)c3coc(C(F)F)c3)C(C)C)n(C)c2c1 2325876872 CTLOMTRWNZEOAW-RNODOKPDSA-N 447.482 4.290 0 50 IIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)c2ccc(C)cc2)cc1 1164857 DZCXYDFHSMRUAO-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA COc1cc(C(=O)N/C(=C/c2ccc(C)o2)C(=O)Nc2ccccc2)cc(OC)c1OC 1203093 LREZWNUATLXPHS-XMHGGMMESA-N 436.464 4.023 0 50 IIAA O=C(Nc1ccc(I)cc1Cl)c1cc2ccccc2oc1=O 1217904 BKFBRZUMBQKCRH-UHFFFAOYSA-N 425.609 4.303 0 50 IIAA CC(=O)Nc1ccc2nc(NC(=O)c3ccccc3I)sc2c1 1424534 AYWUHDYZKMKLKG-UHFFFAOYSA-N 437.262 4.112 0 50 IIAA O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)Nc1ccccc1F 2877315 QQVMPHWCTXXEOK-UHFFFAOYSA-N 434.876 4.297 0 50 IIAA O=C(NCCN1CCC[C@H](c2ccccc2)C1)c1cc(COc2ccc(F)c(F)c2)on1 12300959 RCYRDBASDLOGJW-SFHVURJKSA-N 441.478 4.141 0 50 IIAA CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(C[C@H](C)c1ccccc1)CC2 14531800 RQSBQEFMOLRYJJ-NRFANRHFSA-N 434.584 4.140 0 50 IIAA COc1ccccc1OCC(=O)NC[C@@H]1Cc2cc(-c3ccccc3C(C)=O)ccc2O1 14957364 TXCDOVXVAXNMNF-FQEVSTJZSA-N 431.488 4.064 0 50 IIAA COc1cc(CN(C)Cc2nnc(SCc3ccccc3Cl)n2C)cc2c1OCO2 55099419 HUYJUFNDQWBSJM-UHFFFAOYSA-N 446.960 4.130 0 50 IIAA Cc1n[nH]c([C@@H](C)NC(=O)c2ccc(OC3CCN(CC(C)(C)C)CC3)c(Cl)c2)n1 67846801 SBUYMQUQWZLYJY-CQSZACIVSA-N 433.984 4.147 0 50 IIAA O=C1CC[C@H](CCNCc2cc3c(cc2Cl)OCO3)N1C[C@H]1C[C@H]2C=C[C@H]1C21CC1 104319115 PBISTRGZOAVDPU-NCXUSEDFSA-N 428.960 4.142 0 50 IIAA Cc1cccc(CN2CCN(Cc3ccc(OCc4ccccc4)cc3)C[C@H]2CCO)n1 104328118 XWXBNGRTMPCPMM-AREMUKBSSA-N 431.580 4.038 0 50 IIAA CCn1cnc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)CC)cc4OC)c3)cnnc21 150064758 PTTQXDBPTFOCMT-UHFFFAOYSA-N 440.500 4.122 0 50 IIAA COc1cccc(CCc2nc(-c3nnn4c3CO[C@@H](c3ccc(Cl)cc3)C4)no2)c1 169780297 XRTYFDPYISTMLC-LJQANCHMSA-N 437.887 4.047 0 50 IIAA CC(C)COc1ncccc1C(=O)NCc1cccc(-c2nc(-c3ccncc3)no2)c1 170610167 VMBGFPVHNUWAIS-UHFFFAOYSA-N 429.480 4.158 0 50 IIAA Cc1cc(=O)c2oc(-c3ccccc3)c(CC(=O)NC[C@@H]3CCCN4CCCC[C@H]34)c2o1 1848442961 QBNKOCLPOQKJRB-PZJWPPBQSA-N 434.536 4.285 0 50 IIAA CCC(=O)Nc1ccc(OC(=O)C2(C(=O)Oc3ccc(NC(=O)CC)cc3)CCC2)cc1 2325740531 XAAZCOKOEZHTHQ-UHFFFAOYSA-N 438.480 4.065 0 50 IIAA COc1ccc2c(c1)CCOC21CCN(C(=O)c2ccc(-n3nc(C)cc3C)cc2)CC1 2356164238 KYVFNSGIZAWKGU-UHFFFAOYSA-N 431.536 4.202 0 50 IIAA COc1cc(SC)ccc1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 792736 WRYZJRIWQGTPMS-UHFFFAOYSA-N 434.583 4.090 0 50 IIAA CCOC(=O)c1c(NC(=O)c2cc3cccc(OC)c3oc2=O)sc2c1CCCC2 1077378 PEEVUTXBMQTIJR-UHFFFAOYSA-N 427.478 4.171 0 50 IIAA COc1cccc(C(=O)Nc2cc3c(cc2[C@@H](O)c2ccccc2Cl)OCCO3)c1 1079304 QWCWCMULIDNBHW-QFIPXVFZSA-N 425.868 4.454 0 50 IIAA CC[C@H](C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 2183944 GCKFUASKZZHCFE-AWEZNQCLSA-N 429.369 4.099 0 50 IIAA Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccc(Br)c(C)c2)S(C)(=O)=O)c1 2877435 PDWCPEKWSVNLSJ-OAHLLOKOSA-N 439.375 4.168 0 50 IIAA COc1ccc(-c2cc(C)cc3c2O[C@@H](CNC(=O)c2cccc4ccccc24)C3)nn1 11788245 QMTOCHMGMRWPGG-LJQANCHMSA-N 425.488 4.347 0 50 IIAA Cc1cc(C)c([C@@H]2C[C@H]3CN(Cc4ccc(C)o4)C(=O)[C@]34CCCN24)c(-n2cccn2)c1 12297201 UPXKUFZRRIMPJZ-YBXDKENTSA-N 430.552 4.329 0 50 IIAA COCCN(Cc1csc(C(C)=O)c1)C[C@@H]1CCCN(C2Cc3ccccc3C2)C1 12429686 OBOGXSPKNLANBL-FQEVSTJZSA-N 426.626 4.279 0 50 IIAA COCCN(CC1CCN(Cc2ccccc2F)CC1)C(=O)c1cc(CC(C)C)on1 12595660 ULAYPRLDDJEYRY-UHFFFAOYSA-N 431.552 4.013 0 50 IIAA O=C(Nc1ccc2c(c1)OCCO2)N1CCN(C(c2ccccc2)c2ccccc2)CC1 13396857 NRFQWKKDMYKRJU-UHFFFAOYSA-N 429.520 4.397 0 50 IIAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NCC(C)C)cc12 14750276 KENFXSOAXKTOCS-WBVHZDCISA-N 430.549 4.054 0 50 IIAA CC(C)(C)CN1CCN(c2cccc3c2C(=O)N(Cc2ccccc2Cl)C3=O)CC1 14977687 LIGTYWJAGSKIHC-UHFFFAOYSA-N 425.960 4.304 0 50 IIAA CCn1c(SCC(=O)Nc2cc(OC)c(Cl)cc2OC)nnc1-c1cccs1 15474628 QLVARVWYWNLFAP-UHFFFAOYSA-N 438.962 4.428 0 50 IIAA CCN(CC)[C@H]1CCN(Cc2c(C(=O)N3CCCCCCC3)nc3ccc(Cl)cn23)C1 22918698 UXBXUFJPKWKPHO-FQEVSTJZSA-N 446.039 4.310 0 50 IIAA O=C(Oc1cccc(C(=O)N2CCc3ccccc3C2)c1)c1cc(O)nc2ccc(F)cc12 737529331 DSBFPZHDQLSJSZ-UHFFFAOYSA-N 442.446 4.497 0 50 IIAA Cc1noc(C)c1C(=O)N1CCCCN2CCCC[C@H]2CCc2cccc(c2)OCC1 1857707731 ZFEDMKRSNULJOR-QFIPXVFZSA-N 425.573 4.394 0 50 IIAA O=C(N[C@@H]1C[C@@H]2OCCC[C@H]21)c1cc(-c2ccncc2)nc2ccc(Br)cc12 1875264608 CMRJFEUVJODQKF-RVHYNSKXSA-N 438.325 4.357 0 50 IIAA CN(Cc1cccc(NC(=O)[C@H]2Cc3cccc(Cl)c3C(=O)O2)c1)Cc1cscn1 1875344880 NYRYUPQGHSSILI-LJQANCHMSA-N 441.940 4.149 0 50 IIAA O=C(NCc1ccc(C2CCC2)cc1)NS(=O)(=O)c1cc(F)ccc1Br 2325841464 WIRJTKPLDDNBMO-UHFFFAOYSA-N 441.322 4.044 0 50 IIAA CCc1ccc([C@H](C)CC(=O)N[C@@H](Cc2ccc(Br)cc2F)C(=O)O)cc1 2325876460 WECUJJHXCPFRND-YJYMSZOUSA-N 436.321 4.456 0 50 IIAA Cc1ccc(NC[C@H](O)COc2ccc(OC[C@@H](O)CNc3ccc(C)cc3)cc2)cc1 758013 FBXKQZDIIYRQHD-ZEQRLZLVSA-N 436.552 4.007 0 50 IIAA O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1c2ccccc2Oc2ccccc21 1137798 HLOBTPLBAMOXGL-UHFFFAOYSA-N 434.517 4.347 0 50 IIAA CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(OC(=O)c3ccccc3)cc2)NC(=O)N1 9444226 BPDBCULMCXDFKM-QHCPKHFHSA-N 442.471 4.277 0 50 IIAA Cc1cnc(C)c(-c2cccc3c2O[C@H](CNC(=O)Cc2c(C)[nH]c4ccccc24)C3)n1 11882361 JAOTYCVIQZDION-IBGZPJMESA-N 426.520 4.213 0 50 IIAA O=C(c1cc(-c2ccccc2)n[nH]1)N1CCC(n2c([C@@H]3CCCO3)nc3cccnc32)CC1 12218602 DVLKZWDKSILKFL-QFIPXVFZSA-N 442.523 4.150 0 50 IIAA CCN(CC1CCN(C2CCN(C)CC2)CC1)C(=O)c1ccc2[nH]c3c(c2c1)CCCC3 12430308 NDGHLKIJPFAWJL-UHFFFAOYSA-N 436.644 4.315 0 50 IIAA O=C(c1ccc(OC2CCN(Cc3cccn3-c3ccccn3)CC2)cc1)N1CCCC1 12448592 GIFMJLXAWGIBRP-UHFFFAOYSA-N 430.552 4.152 0 50 IIAA COc1ccc(CN2CCC[C@@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)cc1 12465074 MJPRLFSUKLTXAY-IBGZPJMESA-N 426.557 4.021 0 50 IIAA C[C@@H]1CCc2c(sc3[nH]c(=S)n(NC(=O)CSCc4ccccc4)c(=O)c23)C1 17097682 SYIZKIAAYUDOPT-GFCCVEGCSA-N 431.608 4.249 0 50 IIAA CC[C@H](C(=O)N(C)Cc1nn(C)c(Cl)c1Cl)n1nc(C(F)(F)F)c2c1CCC2 20607701 UOIQVHRMRLOCSI-LLVKDONJSA-N 438.281 4.041 0 50 IIAA O=C(Nc1ccc(Br)cc1)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1 100496478 AGWYBKXTICVKLV-ROUUACIJSA-N 425.282 4.157 0 50 IIAA aggregator Cc1ccccc1-c1cc(NS(=O)(=O)Cc2ccc(OC(F)(F)F)cc2)n(C)n1 170609262 OAKGUHVKOFBVNO-UHFFFAOYSA-N 425.432 4.236 0 50 IIAA OC1CCN(Cc2ccccc2CN[C@@H]2CCCC[C@@H]3CN(Cc4ccccc4)C[C@@H]32)CC1 225634142 BOLHZOHEUOVICL-XNFLFYSQSA-N 447.667 4.424 0 50 IIAA Cn1ccnc1[C@@](O)(Cc1noc(-c2cc3c(s2)-c2ccccc2CC3)n1)C(F)(F)F 761441769 BSSPLJMCGAIQEX-FQEVSTJZSA-N 446.454 4.290 0 50 IIAA O=C(CCCSc1nc2ccccc2[nH]1)Nc1ccc(Cc2nnc3ncccn23)cc1 1875262474 WTPUQWNXVDNEIX-UHFFFAOYSA-N 443.536 4.102 0 50 IIAA Cc1cc(NC(=O)c2nn(C)c3ccccc23)ccc1NC(=O)c1cnc2n1C[C@H](C)CC2 1875321382 GWNQBJUUKJXASM-OAHLLOKOSA-N 442.523 4.165 0 50 IIAA COc1ccc2[nH]ccc2c1NC(=O)c1cnc2c(c1)c(C)nn2-c1nc2ccccc2[nH]1 2325739402 FRDUIUGGFWXFNO-UHFFFAOYSA-N 437.463 4.347 0 50 IIAA COc1ccc(C[C@](C)(CO)NC(=O)c2ccc3c(ccn3Cc3ccccc3)c2)cc1 2325861069 DWIUVHRLJBPVKL-HHHXNRCGSA-N 428.532 4.422 0 50 IIAA COC(=O)c1c(NC(=O)c2ccc(F)cc2)sc(C(=O)Nc2ccccc2OC)c1C 778431 GWYBZSRZSNIJRV-UHFFFAOYSA-N 442.468 4.495 0 50 IIAA O=S(=O)(Nc1ccc2c3c(cccc13)CC2)c1ccc(I)cc1 1183360 LEBHNJOXIOQRBI-UHFFFAOYSA-N 435.286 4.344 0 50 IIAA COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3F)o2)cc1 2841348 NDVOFTAHGCPCNU-UHFFFAOYSA-N 438.278 4.378 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccc2)c2ccccc2)cc1 2984341 LIDMTTDOGMDUTK-UHFFFAOYSA-N 440.590 4.099 0 50 IIAA CCOc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)N2CCCC2)cc1 9232075 GUKVMCYLRVHODE-UHFFFAOYSA-N 436.581 4.166 0 50 IIAA CC(=O)c1ccc(OCC(=O)NC[C@@H]2Cc3cc(-c4ccccc4C(C)=O)ccc3O2)cc1 14996276 DLXANOWTBQAETD-QHCPKHFHSA-N 443.499 4.258 0 50 IIAA Cc1ccc(C2(c3noc(CN4CCN(C(=O)c5cccs5)CC4)n3)CCCC2)cc1 19792250 SPNMCBPNHMKBBG-UHFFFAOYSA-N 436.581 4.258 0 50 IIAA Cc1cc(=O)c(C2=Nc3c(C(=O)Nc4ccccc4)cnn3[C@@H](c3cccs3)C2)c(O)o1 198413188 OTNFOGWNFFCZEI-QGZVFWFLSA-N 446.488 4.278 0 50 IIAA CS(=O)(=O)Nc1ccccc1[C@H]1CC(c2ccccc2F)=NN1C(=O)c1cccs1 252503769 VGUJWSOVQSNIFR-LJQANCHMSA-N 443.525 4.250 0 50 IIAA O=C(CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21)N[C@@H]1CCCc2c1[nH]c1c(Cl)cccc21 253412882 SJMKRGKUWJWJMR-WOYCLPQFSA-N 447.004 4.041 0 50 IIAA biogenic COC(=O)C[C@@H](c1ccccc1)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O 253414872 YWEOECXWQZOAIP-NRFANRHFSA-N 430.504 4.281 0 50 IIAA biogenic O=C(c1ccc2c(ccn2Cc2ccccc2)c1)N1CCN(c2ccc(Cl)nn2)CC1 1875263938 QRJJTNGPKBUJJE-UHFFFAOYSA-N 431.927 4.095 0 50 IIAA Cc1ccc(S(=O)(=O)C(=CNc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 1114233 LGORYCADIADOBN-UHFFFAOYSA-N 427.547 4.462 0 50 IIAA CCOc1ccc(N(CC(=O)Nc2ccccc2F)S(=O)(=O)c2ccccc2)cc1 2979356 GOPGWBJQDDJHKI-UHFFFAOYSA-N 428.485 4.058 0 50 IIAA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 3864269 RFCNSIJLGGXDMA-HZPDHXFCSA-N 431.510 4.430 0 50 IIAA O=C1CC[C@@](CCC(=O)N2CCC[C@H](COc3ccccc3F)C2)(Cc2ccsc2)N1 11782704 HBXZGJZVRBYFIN-YADARESESA-N 444.572 4.176 0 50 IIAA COC(=O)c1sc2nc(CN(C)C(C)C)ccc2c1NC(=O)Cc1ccccc1F 12100232 SRRZQLDNRHUCEJ-UHFFFAOYSA-N 429.517 4.243 0 50 IIAA O=C(NCc1ccncc1)c1cnn(-c2nccc(-c3cc4ccccc4o3)n2)c1C1CC1 12131663 FCMOZNACYIUTSR-UHFFFAOYSA-N 436.475 4.278 0 50 IIAA CC[C@H](C)Nc1cnc2c(c1)c(NC(=O)[C@@H](C)CC)c(C(=O)OC)n2C[C@@H]1CCCO1 14741036 RPASXPGIJORXDD-ZOBUZTSGSA-N 430.549 4.197 0 50 IIAA COC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc(C(N)=O)c1C 16400450 IPFSZURHMBFYKL-UHFFFAOYSA-N 445.324 4.047 0 50 IIAA O=C(Nc1cccc2c1CN(CC(F)(F)F)C2)NC1CCN(Cc2ccccc2)CC1 170609529 SULBKZISZCZLAP-UHFFFAOYSA-N 432.490 4.351 0 50 IIAA CS(=O)(=O)Nc1ccccc1C1=NN(C(=O)c2cccs2)[C@H](c2ccccc2)C1 225516478 AKQXULNUHYQPEX-IBGZPJMESA-N 425.535 4.111 0 50 IIAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)CN1C(=O)N[C@@](C)(c2cc3ccccc3o2)C1=O 229613266 VKBKUVLBIQIYOT-ZMJLSGBISA-N 426.513 4.204 0 50 IIAA O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)Nc1ccc(Oc2ccccc2Cl)cc1 239119605 IXBZREXZFWNDMJ-IKRAPHRESA-N 448.906 4.124 0 50 IIAA CNS(=O)(=O)c1ccc([C@@H](C)Nc2nn3cc(-c4ccc(Cl)cc4)nc3s2)cc1 302553397 WXKGNHDWHXJTJR-GFCCVEGCSA-N 447.973 4.192 0 50 IIAA C[C@@H]1Cc2ccccc2N1C(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@]2(C1)OCc1ccccc12 474444022 GJBJEPWYEVRKPA-DXDNIBDLSA-N 444.575 4.429 0 50 IIAA COc1ccc(-c2oc3c(CCC(=O)O)cc4c(C)cc(=O)oc4c3c2CC(=O)O)cc1 1848443037 SNHBEMWOQJWDNR-UHFFFAOYSA-N 436.416 4.168 0 50 IIAA COc1ccc(-c2cc3nc[nH]c(=N[C@H]4CCN(Cc5ccccc5)C4=O)c3s2)cc1 1875257142 XBUQXWDKWNEPBK-IBGZPJMESA-N 430.533 4.002 0 50 IIAA NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)cc1 1116570 OKUBRMHHJZJPDY-UHFFFAOYSA-N 437.908 4.455 0 50 IIAA C[C@@H](Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1cccc2ccccc12 1420930 YBLPXIRANUMILF-QGZVFWFLSA-N 444.560 4.341 0 50 IIAA CCOC(=O)C1=C(CSc2ccc(Cl)cc2)NC(=O)N[C@@H]1c1ccc2c(c1)OCO2 1423125 DIZDZQOKPYWTEF-LJQANCHMSA-N 446.912 4.032 0 50 IIAA COc1ccccc1N[C@@H](CC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc(C)cc1 2818529 LBUMGRBKUJYGCG-QFIPXVFZSA-N 431.488 4.483 0 50 IIAA CS(=O)(=O)N(CC(=O)Nc1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1 2851290 RQKAHVNOZAAEPP-UHFFFAOYSA-N 440.365 4.129 0 50 IIAA CC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3Br)cc2Cl)CC1 2886343 ZCWRNXRLAOMWTO-UHFFFAOYSA-N 436.737 4.023 0 50 IIAA O=C1N[C@H](c2ccc(Cl)c(Cl)c2)[C@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1 8915347 TVXBNNHLJSPBRH-CKEIUWERSA-N 433.213 4.097 0 50 IIAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)NCc2csc(C)n2)c1 11662747 VZVVXJVSGRSKER-UHFFFAOYSA-N 429.586 4.176 0 50 IIAA Cc1cccc(-n2ncc3c2CCC[C@H]3NCc2cn(CC(N)=O)c3ccccc23)c1C 11938081 LISKTHGLIAROMH-JOCHJYFZSA-N 427.552 4.096 0 50 IIAA COc1c(C)cc(C(=O)[C@H]2CCCN(Cc3ccc(Sc4nncn4C)o3)C2)cc1C 12026711 XQHHOEOXGBZFGR-KRWDZBQOSA-N 440.569 4.280 0 50 IIAA O=C(Nc1cc(F)ccc1F)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2 12649611 NDOKLMYXQLTYLT-ORMMXULVSA-N 437.288 4.253 0 50 IIAA CNS(=O)(=O)c1cc(NC2CCCCC2)cc(C(=O)Nc2cccc(SC)c2)c1 14743309 KXUXBOFQXVYMAP-UHFFFAOYSA-N 433.599 4.314 0 50 IIAA O=C(CC[C@H]1CCCN(Cc2cccn2-c2ncccn2)C1)NCc1ccccc1Cl 14954689 IJCLZTCTVKBOCS-LJQANCHMSA-N 437.975 4.229 0 50 IIAA CCN(Cc1ccccc1)C(=O)c1cn(C(C)C)cc(C(=O)N[C@@H](C)c2ccco2)c1=O 14981607 HHTSKLJEVRPVSR-SFHVURJKSA-N 435.524 4.176 0 50 IIAA COc1ccc(CN(C[C@H]2CCCO2)C(=O)C2CCCCC2)cc1OCC1(C)COC1 15072173 PSKWZSWMLNNJLX-OAQYLSRUSA-N 431.573 4.198 0 50 IIAA COc1ccccc1N1CCC(N2CCC[C@H](N3CCN(c4ccccc4C)CC3)C2)CC1 23375044 ATKMXCNNXUOSGT-VWLOTQADSA-N 448.655 4.259 0 50 IIAA O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2cc(N3CCCCC3)ncn2)CC1 38528434 VLIBNHNNKUMIAP-UHFFFAOYSA-N 427.552 4.096 0 50 IIAA Fc1cc(Br)cc2c(NCCc3nnc4n3CCC4)cc(C(F)(F)F)nc12 170595273 FZPJIQMSVFYOLJ-UHFFFAOYSA-N 444.230 4.348 0 50 IIAA COc1ccc(-c2cc(C(=O)NC[C@H](c3ccc(F)cc3F)N3CCCC3)no2)cc1 227155741 QWXMCJGFZWVKTP-OAQYLSRUSA-N 427.451 4.195 0 50 IIAA COc1ccccc1-c1n[nH]cc1C(=O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@H]21 299754428 NYFNOLMYHKOVBN-IQQIVJJCSA-N 432.568 4.121 0 50 IIAA biogenic Cc1cc(CN)cc(NC(=O)c2occc2CS(=O)(=O)c2ccc(C(C)C)cc2)c1 2325842653 DQNJCCVQIYAJSO-UHFFFAOYSA-N 426.538 4.396 0 50 IIAA CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(Cl)c(Cl)c1 663085 DIJGSMXVUZCCCJ-HNNXBMFYSA-N 432.259 4.358 0 50 IIAA biogenic,in-vitro O=C(O)c1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(Cl)cc3)c2)cc1 847750 JEXCKJDKNLTMRI-UHFFFAOYSA-N 430.869 4.091 0 50 IIAA CCOc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(C(C)=O)(c4ccccc43)[C@@H]2C1=O 910825 KRJRHQQIGQWFAZ-IOXNAGQWSA-N 437.495 4.225 0 50 IIAA biogenic Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2ccccc2)cc1 1174166 IIJVRPXWOUKMKR-UHFFFAOYSA-N 428.941 4.160 0 50 IIAA COCCN1CCC(CN(Cc2ccncc2)Cc2c[nH]nc2-c2cc(C)ccc2C)CC1 11663482 KGYDZTCNFIFASS-UHFFFAOYSA-N 447.627 4.449 0 50 IIAA O=C1CC[C@H](CCNCCOc2ccc(F)cc2)N1Cc1ccccc1OC(F)(F)F 11910093 LSTGLWKTUDPMBM-GOSISDBHSA-N 440.437 4.274 0 50 IIAA CCCO[C@@H]1CCCN(C(=O)c2ccc3nc(Cc4ccc(OC)c(OC)c4)oc3c2)C1 12076057 VGQCLOMVAOEBIE-LJQANCHMSA-N 438.524 4.467 0 50 IIAA Fc1ccc(F)c(CN2CCC[C@@H](c3ccnc(SCCN4CCCC4)n3)C2)c1F 12166374 WIHMRTKSWMRIIY-MRXNPFEDSA-N 436.547 4.461 0 50 IIAA CC(C)CNC(=O)C1CCN(c2cccc3c2C(=O)N(C2CCCCCCC2)C3=O)CC1 12190973 IKEYVPVWNSSCPG-UHFFFAOYSA-N 439.600 4.384 0 50 IIAA CSc1ncccc1C(=O)N1CCC[C@@H](CCC(=O)NCc2ccc(F)c(F)c2)C1 12706664 QMQFQHSBDGICKB-HNNXBMFYSA-N 433.524 4.031 0 50 IIAA Cc1ccc(C(=O)NCCc2nnc(SC[C@H]3CCCO3)n2-c2ccccc2F)s1 15066984 VIQGJCOTSSXFGL-OAHLLOKOSA-N 446.573 4.020 0 50 IIAA O=C(COc1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1)c1ccc(Br)cc1 18247645 QYDHLFSULMPJBS-KDURUIRLSA-N 442.309 4.390 0 50 IIAA Cc1ncsc1CCOc1cccc(CN(C[C@H]2CCCO2)C(=O)c2cccnc2)c1 20271381 KMAMGVGYJJGNLQ-JOCHJYFZSA-N 437.565 4.289 0 50 IIAA COc1ccccc1-n1cc(CN[C@@H]2CCCN(c3ccc(C(F)(F)F)cn3)C2)cn1 39541889 ADMCPVXWVFUHIT-GOSISDBHSA-N 431.462 4.053 0 50 IIAA COc1ccc(CCN2CCC[C@H](CN(C)Cc3cc(OC)c(O)cc3Cl)C2)cc1 55088728 OJCZAMAUSOTESH-LJQANCHMSA-N 432.992 4.449 0 50 IIAA CCO[C@H]1C[C@@](NC(=O)OC(C)(C)C)(C(=O)NCCc2cc3ccccc3o2)C1(C)C 170602299 LWZZSISHVDMESO-YADARESESA-N 430.545 4.190 0 50 IIAA COc1ccc(OC)c2c1CN(C(=O)Nc1cccc(N3CCCCCC3)c1)C[C@H]2O 170637556 MCKWWIMGEOPNKE-HXUWFJFHSA-N 425.529 4.165 0 50 IIAA CC(=O)N1CCN(c2cccc(NC(=O)CCc3ncc(-c4ccccc4)o3)c2C)C1=O 239667893 BRWITFYVIGNXQX-UHFFFAOYSA-N 432.480 4.010 0 50 IIAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2cccnc2)cc1OC 263585803 MULJLXNLDVSDMO-HNNXBMFYSA-N 445.427 4.019 0 50 IIAA biogenic C[C@H]1c2nnc(C3CCCC3)n2CCN1C(=O)Nc1cnn(-c2ccccc2Cl)c1 806296491 BALTYNMJBTVTBR-AWEZNQCLSA-N 425.924 4.384 0 50 IIAA Cc1cc(C)c2[nH]cc(C(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@H]56)[C@@H]43)c(=O)c2c1 888089186 NOHGVXJPGSHHTD-IWVMGURDSA-N 431.580 4.180 0 50 IIAA CNC(=O)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2Cc1nc(-c2cccc(C)c2)oc1C 1704310175 QHOOHMFVASKUSK-IZIIKQMZSA-N 436.581 4.127 0 50 IIAA CCSc1nc2ccc(I)cc2c(=O)n1-c1ccccc1OC 1109033 JLIDYJXEZZRRNN-UHFFFAOYSA-N 438.290 4.111 0 50 IIAA COc1ccc([C@@H]2OC(=O)N(Cc3cccc(OC)c3)[C@@]2(O)c2ccc(OC)cc2)cc1 1422855 ATSHULCUNFIMPK-UKILVPOCSA-N 435.476 4.251 0 50 IIAA Cc1oc2nc(SCC(=O)Nc3nccs3)nc(NC(=O)c3ccccc3)c2c1C 2479671 BPBICMRPSHIRAU-UHFFFAOYSA-N 439.522 4.279 0 50 IIAA Cc1cc(Cl)ccc1N(CC(=O)NCCc1ccccc1)S(=O)(=O)c1ccccc1 2961374 FQCHBBYEAIISLF-UHFFFAOYSA-N 442.968 4.203 0 50 IIAA O=C(COc1ccccc1)NCC(=O)Nc1nc(CC23CC4CC(CC(C4)C2)C3)cs1 4111279 WWRAVFWOGUNYBZ-UHFFFAOYSA-N 439.581 4.036 0 50 IIAA CCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(Cl)cc2)cc1 4157243 UXRVHNKYKPGECU-UHFFFAOYSA-N 445.899 4.442 0 50 IIAA COCCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1nc(-c2ccccc2)cs1 6904829 ZUXNHFFVQWADJL-UHFFFAOYSA-N 428.510 4.129 0 50 IIAA in-vitro COc1ccc(NC(=O)[C@@H]2CCCN(c3ncnc4onc(-c5ccc(F)cc5)c34)C2)cc1 9227655 VYIFJGJPTWSJKN-MRXNPFEDSA-N 447.470 4.288 0 50 IIAA C[C@H](c1ccc2c(c1)OCCO2)N(C)C(=O)c1cc(COc2cccc3cccnc23)on1 11770800 VBYCNRBRWDIXGQ-MRXNPFEDSA-N 445.475 4.406 0 50 IIAA Cc1noc(C)c1CC(=O)N(C)CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1 11872959 KQCQPPUBNFPGJA-UHFFFAOYSA-N 437.506 4.266 0 50 IIAA CCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2ccc(OC)c(F)c2)C1 12073172 OYZXALDFFZJTQB-HSZRJFAPSA-N 435.442 4.141 0 50 IIAA COc1ccc(/C=C/C(=O)NC[C@@H]2Cc3cccc(-c4ccc(C)cn4)c3O2)cc1OC 12191055 CQFFYDNTMSENEZ-JTPHSUOKSA-N 430.504 4.207 0 50 IIAA CC(C)Cc1ccc(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)NCCCc2ccncc2)cc1 12245045 QILVCAKVYCLHCH-XMMPIXPASA-N 433.596 4.271 0 50 IIAA COc1cc(CN(C)Cc2csc(C)n2)ccc1OC[C@H](O)CN(C)C1CCCCC1 12596103 KNJIHIYMPCGTRK-JOCHJYFZSA-N 447.645 4.096 0 50 IIAA Cn1nc(C(=O)NC2CCCC2)c2c1CCN(C(=O)c1cccc(-c3ccc(F)cc3)c1)C2 14531103 XAIZLRQPUNPKCJ-UHFFFAOYSA-N 446.526 4.097 0 50 IIAA O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(C(c2ccccc2)c2ccccc2)CC1 15344510 KZRWVSKPHTYNBX-WYMLVPIESA-N 426.516 4.362 0 50 IIAA CC(C)c1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1C[C@H]1CCCO1 19639048 OUBLBQXQWMFYRT-MRXNPFEDSA-N 443.598 4.435 0 50 IIAA CN(Cc1c(C(=O)N2CCCCCCC2)nc2sccn12)C[C@@H]1Cc2ccccc2O1 23144742 JIZGQVKWKWDRKN-IBGZPJMESA-N 438.597 4.238 0 50 IIAA O=C(c1ncoc1-c1ccc2c(c1)OCCO2)N1CCC(C(F)(F)F)(C(F)(F)F)C1 170640287 VDJALEJFOFLZFW-UHFFFAOYSA-N 436.308 4.070 0 50 IIAA NC(=O)COc1cccc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)c1 263585400 IDGLWHMSVCHUKV-HXUWFJFHSA-N 425.488 4.028 0 50 IIAA biogenic Cn1cc([C@@H]2CCN(C(=O)CCNC(=O)NC34CC5CC(CC(C5)C3)C4)C2)c2ccccc21 1875261431 CZGXBQCBXNNNEW-APOWOUSDSA-N 448.611 4.152 0 50 IIAA O=C(Nc1ccc(C2(O)COC2)cc1)c1cc(-c2ccccc2)nc2onc(C3CC3)c12 2325731532 UUQIKTVEDHXINE-UHFFFAOYSA-N 427.460 4.237 0 50 IIAA Cc1ccc(N2C[C@H](C(=O)Nc3nnc(COc4ccc(Cl)cc4)s3)CC2=O)cc1 1049114 NOBSEDNGWSSLKO-CQSZACIVSA-N 442.928 4.071 0 50 IIAA Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 1151323 UYBWLEKZLXNFOS-UHFFFAOYSA-N 436.942 4.250 0 50 IIAA CCc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)c3ccc(F)cc3)cc2C1=O 2810695 SXDXUKRADRCRJR-UHFFFAOYSA-N 431.419 4.228 0 50 IIAA COC(=O)c1c(NS(=O)(=O)c2ccc(Br)s2)sc2c1CCCC2 6578904 PZNBUJFZMNADHE-UHFFFAOYSA-N 436.374 4.038 0 50 IIAA O=C(CC[C@]1(Cc2ccc(Cl)cc2)CCC(=O)N1)N[C@H](c1cccnc1)C(F)(F)F 11791036 WCPGRGAYIDGLOJ-WOJBJXKFSA-N 439.865 4.126 0 50 IIAA O=C(c1ccccc1)[C@@H]1CCCN(C(=O)c2cc(COc3cncc(Cl)c3)on2)C1 11873327 RBSNEXNMWKGJFY-MRXNPFEDSA-N 425.872 4.037 0 50 IIAA CCc1nc2cc(F)ccc2n1C1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1 11911868 YDYOZQYMBNAAJS-UHFFFAOYSA-N 436.531 4.052 0 50 IIAA O=c1c2c3c(sc2ncn1C1Cc2ccccc2C1)C[C@@H](NCCc1ccccc1)CC3 12037684 JKPCELOKNXAXNQ-NRFANRHFSA-N 441.600 4.488 0 50 IIAA O=C(Nc1cc(C(=O)NCCc2cn[nH]c2)c2c(c1)ncn2C1CCCC1)c1ccccc1 12154443 SZUYWPIETYGGRH-UHFFFAOYSA-N 442.523 4.099 0 50 IIAA CN(CCc1cn[nH]c1)C(=O)c1ccc(OC2CCN(CC(C)(C)C)CC2)c(Cl)c1 12748124 IBEXLKOSIHBYNV-UHFFFAOYSA-N 432.996 4.267 0 50 IIAA CCn1nc(C(=O)N(C)Cc2ccoc2)c2c1CC[C@@H](NCc1nc3ccccc3s1)C2 14732716 RDSSXVBURCGIER-QGZVFWFLSA-N 449.580 4.025 0 50 IIAA Cc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)[C@@H]3CCCO3)CC2)c1 14970610 XHLMDNMCHHUEMZ-QHCPKHFHSA-N 428.536 4.399 0 50 IIAA COCc1ccc(C(=O)NCc2nnc(SCc3ccccc3F)n2CC(C)C)o1 14995591 YNPZRHHNHBUJJM-UHFFFAOYSA-N 432.521 4.035 0 50 IIAA O=c1c2c3c(sc2ncn1CCCc1ccncc1)C[C@H](NCc1ccccc1)CC3 19939846 YEULQQXNDGCAMW-HXUWFJFHSA-N 430.577 4.133 0 50 IIAA O=C1[C@@H]2[C@H](C(=O)N1c1c(Cl)cccc1Cl)N1CCCN1[C@H]2c1ccc(Cl)cc1 138559995 KRJJAEBFQVYOKT-XYJFISCASA-N 436.726 4.182 0 50 IIAA CCOC(=O)C1=C(Nc2ccccc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1ccc(F)cc1 245235949 PCCSBMLLHSWUIE-HOKHCIIBSA-N 441.499 4.173 0 50 IIAA Cc1cc(C[C@H](C)NC(=O)c2c[nH]cc2-c2ccc3c(c2)OCCO3)n(-c2ccccc2)n1 448443574 ACKKPEPHQOLBHZ-KRWDZBQOSA-N 442.519 4.308 0 50 IIAA COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1Cl 499635304 KYUJICVAWDDCGH-MBOZVWFJSA-N 431.319 4.479 0 50 IIAA O=S(=O)(Cc1ccc(Br)c(F)c1)N[C@@H]1CCc2cc(F)c(F)c(F)c21 1475302322 UDQUETVRVUSNEK-CYBMUJFWSA-N 438.240 4.112 0 50 IIAA CCN(C(=O)c1cc(-c2ccccc2)nc2c1cnn2CC)c1ccccc1S(C)(=O)=O 1875264975 SPYAMVDJQLPQFJ-UHFFFAOYSA-N 448.548 4.188 0 50 IIAA Cc1cc(Br)cc(C)c1S(=O)(=O)Nc1cc(-c2ccsc2)nn1C 2325842080 NQFMLSICMBDZQX-UHFFFAOYSA-N 426.361 4.329 0 50 IIAA OC1(c2ccc(Br)cc2)CCN(C2CCN(Cc3ccccc3)CC2)CC1 757885 NJDHWGMGGLCFRC-UHFFFAOYSA-N 429.402 4.397 0 50 IIAA CSc1nnc2c(n1)O[C@@H](c1ccccn1)N(C(=O)c1ccccc1)c1ccccc1-2 1120011 XWYWDMPKOFJQIF-QFIPXVFZSA-N 427.489 4.394 0 50 IIAA O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(I)cc1Cl 1181223 MUIHOLHUDMXIQP-RMKNXTFCSA-N 442.709 4.471 0 50 IIAA COc1ccccc1NC(=S)N[C@@H](NC(=O)c1ccccc1C)C(Cl)(Cl)Cl 1446573 PCFAVTJTLIYZHT-MRXNPFEDSA-N 446.787 4.416 0 50 IIAA Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1-n1c(S)nnc1-c1cnn(C)c1 2731525 WVXKJFDUVGCSIV-UHFFFAOYSA-N 434.356 4.125 0 50 IIAA S=C(NCCN(Cc1ccccc1)C(=S)NC1CCCCC1)NC1CCCCC1 6667738 PXYDENYCZJMSAB-UHFFFAOYSA-N 432.703 4.493 0 50 IIAA CCN(C[C@@H]1CCCN(CCc2cccc(OC)c2)C1)C(=O)Nc1ccc2c(c1)OCO2 11817756 IGLWZWTXNSJLGA-HXUWFJFHSA-N 439.556 4.232 0 50 IIAA Cc1ccccc1CN1CCC2(CC[C@@H](CNC(=O)c3cc(=O)c4ccccc4o3)O2)CC1 12052469 HXQMRHQTBDTRPK-NRFANRHFSA-N 446.547 4.045 0 50 IIAA O=C(c1cnn(-c2nccc(-c3ccccc3C(F)(F)F)n2)c1C1CC1)N1CCCC1 12156289 UAYJHSDJYFLOFF-UHFFFAOYSA-N 427.430 4.462 0 50 IIAA CS(=O)(=O)N(CC(=O)Nc1ccccc1F)c1cc(Cl)c(Cl)cc1Cl 16248393 KPNUZWVCEJYXJB-UHFFFAOYSA-N 425.696 4.191 0 50 IIAA CCOC(=O)c1c(NC(=S)N2CCN(c3ccccn3)CC2)sc2c1CCCCC2 16346393 SWQKVXRMOQNUFZ-UHFFFAOYSA-N 444.626 4.108 0 50 IIAA Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1CN1CCN(CC(=O)NC(C)C)CC1 20364058 TVGLVYSRUOLRKB-UHFFFAOYSA-N 448.567 4.085 0 50 IIAA COc1ccc(CCN(C)[C@@H]2CCCN(Cc3cccc(-n4cccn4)c3)C2)cc1OC 20539732 JYJCTDYTVQJMOJ-XMMPIXPASA-N 434.584 4.028 0 50 IIAA Cc1ccc2c(c1)CCCN2C(=O)c1cn(C)nc1C(=O)N1CCCc2cc(C)ccc21 20617124 SHSQEKAYTKNKRU-UHFFFAOYSA-N 428.536 4.223 0 50 IIAA COc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4)N(c4ccc(Cl)cc4)O[C@H]3C2=O)cc1 229968375 WMUKCJWSARQGPN-BHDDXSALSA-N 434.879 4.400 0 50 IIAA Cc1ccc(CCN(C[C@@H]2CCCO2)C(=O)c2ccc(-n3ncc(C(=O)O)c3C)cc2)cc1 237864681 QKWPGHZZNZYOTI-QHCPKHFHSA-N 447.535 4.051 0 50 IIAA CCOC(=O)COc1cccc([C@@H]2CC(c3ccc(OC)cc3)=NN2C(=O)c2ccco2)c1 253392506 DMKHQLKUTSZFJP-QFIPXVFZSA-N 448.475 4.222 0 50 IIAA O=C(NC[C@H]1Cc2ccccc2CN1C(=O)[C@@H]1C[C@@H]2C[C@@H]2C1)c1c(F)ccc2ccncc12 1875359177 WVKUXLLSHUEELB-CLAROIROSA-N 443.522 4.103 0 50 IIAA CC(C)NC(=O)Nc1ccc(O)c(C(=O)N2CC[C@@H]2c2ccc(Br)cc2)c1 1875361874 GLDIHLXPZIQQPD-QGZVFWFLSA-N 432.318 4.272 0 50 IIAA O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1I 1128603 LCUGTLMELHDBFG-UHFFFAOYSA-N 434.277 4.170 0 50 IIAA COc1ccc(OC)c(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2cccc3ccccc23)c1 1142872 VQDTVZRIZYEGJT-JOCHJYFZSA-N 433.533 4.289 0 50 IIAA Cc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Br)c1 1157138 ISGKFTYEHRZGLV-UHFFFAOYSA-N 437.359 4.184 0 50 IIAA COCc1nnc(SCC(=O)NCCc2ccccc2)n1-c1cccc2ccccc12 1159348 SQHXYCYPASZIDC-UHFFFAOYSA-N 432.549 4.018 0 50 IIAA CCSc1nnc(NC(=O)c2ccc(Cn3nc(C)c(Br)c3C)o2)s1 2780964 CACCHXWXOSIDJS-UHFFFAOYSA-N 442.364 4.120 0 50 IIAA CCCCc1ccc(NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)cc1 2853525 BEJQAFBUHUAMJE-UHFFFAOYSA-N 439.375 4.196 0 50 IIAA Cc1ccccc1CNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 2880940 KATCSTWOGGIHOL-UHFFFAOYSA-N 428.941 4.404 0 50 IIAA CC(C)(C)NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 8721840 IFNDHASAFJWQIV-UHFFFAOYSA-N 429.369 4.099 0 50 IIAA COc1c(C)cc(C(=O)[C@@H]2CCCN(Cc3ccc(Sc4nncn4C)o3)C2)cc1C 12026705 XQHHOEOXGBZFGR-QGZVFWFLSA-N 440.569 4.280 0 50 IIAA Cc1ccc(N2CCN(Cc3cnc(S(=O)(=O)C(C)C)n3CCC(C)C)[C@@H](C)C2)cc1 12304889 DVGHSBOTHAZXGJ-NRFANRHFSA-N 446.661 4.130 0 50 IIAA COCCN(Cc1ccc(-n2cccn2)cc1)C[C@@H]1CCCN(C2Cc3ccccc3C2)C1 12750754 IYDNYOXCODPNGG-DEOSSOPVSA-N 444.623 4.200 0 50 IIAA Cn1nc(C(=O)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)c(Cl)c1C(F)(F)F 13958325 KGKLFRCOTXPYQM-UHFFFAOYSA-N 427.858 4.466 0 50 IIAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NCC(C)C)cc12 14750280 KENFXSOAXKTOCS-NVXWUHKLSA-N 430.549 4.054 0 50 IIAA O=C(CSCc1ccccc1)Nn1c(=S)[nH]c2sc3c(c2c1=O)CCCCC3 17097681 LGCPKTHGQVJPOP-UHFFFAOYSA-N 431.608 4.393 0 50 IIAA O=C1c2cccc(N3CCN(Cc4ccsc4)CC3)c2C(=O)N1CCc1cccc(F)c1 59322717 OOUKBLHHOOOVOF-UHFFFAOYSA-N 449.551 4.048 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c2ccc(Cl)cc2)cc1 101670428 QGSWZNOOEZKYJU-XGHQBKJUSA-N 432.973 4.149 0 50 IIAA C[C@@H](C1CC1)N(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)N(C)C)c1 170609177 OMLQRMGYWHDDCQ-AWEZNQCLSA-N 440.487 4.401 0 50 IIAA O=C(COc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1)c1ccc(Cl)cc1 239175817 QRDLPSZMMSSSQB-AEZRXPCCSA-N 433.891 4.159 0 50 IIAA O=S(=O)(c1ccccc1Br)N(Cc1ccccc1)C[C@@H](O)c1ccccc1 796082100 RKRZUQZYASCROP-HXUWFJFHSA-N 446.366 4.374 0 50 IIAA CCC(=O)Nc1ccc(O)c(C(=O)OCc2nnc(-c3c(Cl)cccc3Cl)o2)c1 2325703903 KNSNRPRULQBJJP-UHFFFAOYSA-N 436.251 4.455 0 50 IIAA O=C(N[C@H]1Cc2ccccc2NC1=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1 2325770876 ZCXKZRAJXPQMIL-NRFANRHFSA-N 428.517 4.148 0 50 IIAA Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccc4c(c3)OCO4)c3cc(Cl)ccc32)cc1 1071101 UYHBKKNPPUHITD-RUZDIDTESA-N 449.890 4.385 0 50 IIAA Cc1ccc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c(C)c1 1219691 WNACHVYCVGPROH-UHFFFAOYSA-N 434.867 4.380 0 50 IIAA Cc1ccc(NC(=O)c2c(C(=O)Nc3ccc(F)cc3)sc3nc(C)cc(=O)n23)cc1 1785953 HCIPJVPRAWRRHV-UHFFFAOYSA-N 436.468 4.017 0 50 IIAA CCn1ncc(NC(=O)c2ccn(COc3ccc(Cl)cc3Br)n2)c1C 2802175 URLRKXJMOGXJFC-UHFFFAOYSA-N 438.713 4.113 0 50 IIAA CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)s1 3832741 AWOSYOGXBBMRNB-UHFFFAOYSA-N 446.598 4.056 0 50 IIAA Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3cccnc3)ccc2Cl)c1C 16475336 GOJBPPAWELCBQC-UHFFFAOYSA-N 429.929 4.083 0 50 IIAA Cc1cc(-c2nn(-c3ccccc3F)cc2CN2CCN(c3cnccn3)CC2)c(C)s1 55098924 GLKLREAVGXUBJB-UHFFFAOYSA-N 448.571 4.469 0 50 IIAA Cc1ccc(N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccc(Cl)cc2)cc1 101470864 CYMPROFODUCBHH-XGHQBKJUSA-N 432.973 4.149 0 50 IIAA COc1ccc([C@H](NC(=O)c2ccc(CSc3nccn3C)o2)C(F)F)cc1F 170605721 DKNUVJAAQUYWGS-INIZCTEOSA-N 425.432 4.189 0 50 IIAA O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)N1CC[C@H]2[C@H](C(F)(F)F)[C@@H]21 230163090 GJNCQYGYMJYCAB-RRQGHBQHSA-N 425.476 4.029 0 50 IIAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=O)[C@H]1[C@H]2C=C[C@@H](CC2)[C@H]1C(=O)O 239235271 VREVFPQHYFQJQQ-CPLUKWAASA-N 439.533 4.367 0 50 IIAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)c2cc(C)oc2C)O3)n1 299793882 HPARJRRHLTZUMS-OAHLLOKOSA-N 429.929 4.462 0 50 IIAA Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CC[C@@H](OCc2ccccn2)C1 474075634 VQCZRPLJRBBXBV-LJQANCHMSA-N 439.512 4.274 0 50 IIAA O=C(NC[C@@H](O)c1cccc(OCc2ccccc2)c1)c1cc(O)nc2ccc(F)cc12 761605683 DDMAQRJBLHPURB-HSZRJFAPSA-N 432.451 4.122 0 50 IIAA CC[C@@H](Cc1ccccc1C)c1nc(-c2cscn2)nn1[C@H]1CCCS(=O)(=O)C1 1875348478 SBUMPMNPQLHEMC-WMZOPIPTSA-N 430.599 4.196 0 50 IIAA CC[C@@H](CO)NC(=O)c1ccc(-c2ccc3[nH]c(O)c(-c4cccs4)c(=O)c3c2)cc1 2356148050 FBYDZBWTENVTPU-KRWDZBQOSA-N 434.517 4.130 0 50 IIAA CCOc1c(Br)cc([C@@H]2CC(=O)Nc3cc(OC)c(OC)cc32)cc1OC 816202 VWYFMXLXHAECTE-LBPRGKRZSA-N 436.302 4.348 0 50 IIAA CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)Cc2c(F)cccc2Cl)cc1 1049119 DPDCMNWLNFYFJZ-UHFFFAOYSA-N 446.931 4.481 0 50 IIAA O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1 2338130 OVWQOCHKJHMDSB-UHFFFAOYSA-N 440.952 4.120 0 50 IIAA Cc1ccccc1-c1cccc(CN2CCC3(CC[C@@H](CNC(=O)[C@H]4CCCO4)O3)CC2)c1 11995790 XNZSWRMZHGZAHD-AZGAKELHSA-N 448.607 4.471 0 50 IIAA COc1cc(-c2cccs2)cc2c1OCCN(C(=O)C[C@@H]1NC(=O)c3ccccc31)C2 12053682 GXOAYINMYUMEAE-IBGZPJMESA-N 434.517 4.020 0 50 IIAA COc1ccc(CNCCc2ccc(C)cc2)cc1OC[C@@H](O)CN(C)Cc1ccccc1 12716472 TUTHFUYIIKQNDJ-SANMLTNESA-N 448.607 4.208 0 50 IIAA C[C@H](NC(=O)/C=C/c1cccc(F)c1)c1nnc(SCCOc2ccc(F)cc2)n1C 14979118 SQROSRJZQXGQIV-VQCVXAJWSA-N 444.507 4.155 0 50 IIAA Cc1nnc(-c2cccc(NC(=O)C3CCN(Cc4ccc5c(c4)CCO5)CC3)c2)s1 15070074 UQKWOSWZAGJPSV-UHFFFAOYSA-N 434.565 4.299 0 50 IIAA COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(C)cc1)S(=O)(=O)c1ccccc1 16293033 MFRWMGIFBSHTDM-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA Cc1ccc(CNC(=O)c2c(NC(=O)C[C@@H](C)CC(=O)O)sc3c2CCCC3)cc1 17096029 KJLLDQTVLPGJJB-OAHLLOKOSA-N 428.554 4.305 0 50 IIAA COc1ccc(CN[C@H]2C[C@@H](C(=O)NC(C)C)N(Cc3ccccc3Cl)C2)c(C)c1C 20601573 YHEHPXTXPRCTCF-GMAHTHKFSA-N 444.019 4.223 0 50 IIAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN(C)C[C@H]1COc2ccccc2O1 23506086 JYNHZLHLRYMKHO-AWEZNQCLSA-N 428.872 4.304 0 50 IIAA CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C(=N)NO)cc1 38992094 OQJREYQHKLULTR-UHFFFAOYSA-N 444.491 4.241 0 50 IIAA in-vitro CC(C)NC[C@H](O)C[C@]1(c2ccccc2)C(=O)N(c2ccccc2)N=C1c1ccccc1 96028165 IIVNNPIJYWKFSK-SHQCIBLASA-N 427.548 4.125 0 50 IIAA CC/C=C(/C)C(=O)N1CSC[C@@H]1C(=O)N1CCC(c2c(C)[nH]c3ccccc23)CC1 170620836 GIRCSCFURLNXGS-XYEKWKKTSA-N 425.598 4.440 0 50 IIAA CCc1[nH]c(C(=O)N2CCO[C@H](c3cc(F)c(Cl)cc3Cl)C2)c(C)c1C(=O)OC 170622649 HVPPCIHCZGCJOG-INIZCTEOSA-N 443.302 4.332 0 50 IIAA CC1(C)CN(Cc2ccccc2)CC[C@H]1NC(=O)CCNC(=O)c1ccc2ccccc2c1 225759013 SGZUPKUMYMSAEQ-RUZDIDTESA-N 443.591 4.377 0 50 IIAA Cc1cc(C(=O)Nc2ccc(C(=O)NCCC(=O)O)cc2)c(C)n1[C@H](C)c1ccccc1 237769347 COXREYYNUAHRTN-QGZVFWFLSA-N 433.508 4.171 0 50 IIAA O=C(OCc1nnc(-c2ccc(Cl)cc2)o1)[C@@H]1C[C@@H]2CCCC[C@H]2N1c1ncccn1 252512398 QEJZIMLDMUTPKZ-JQHSSLGASA-N 439.903 4.061 0 50 IIAA O=C(O[C@H](C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1)c1ccc2cc[nH]c2c1 915491976 TUNIAPASWGJIEH-QHCPKHFHSA-N 428.444 4.111 0 50 IIAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1c(-c2ccccc2Cl)noc1C 718618 NILNIUDXLTZPOM-UHFFFAOYSA-N 430.844 4.360 0 50 IIAA CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc1 1119558 UZGJKNXJEWEBTB-OLZOCXBDSA-N 445.368 4.476 0 50 IIAA C[C@@H](C(=O)NC1CCCCCC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1152572 HUAVFGYPDYOORK-SFHVURJKSA-N 430.570 4.472 0 50 IIAA CN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)C(=O)COc1ccccc1 12075177 ROSCDKYZZYIXTC-UHFFFAOYSA-N 434.502 4.497 0 50 IIAA CC(=O)c1cc(CC(=O)N2CCC[C@@H](CCC(=O)NCc3ccc(F)c(F)c3)C2)cs1 12588822 BDIQLBMURJPBDM-INIZCTEOSA-N 448.535 4.107 0 50 IIAA O=C(c1ccc(-c2ccccc2)nc1N1CCCC1)N1CCN(Cc2ccccc2)CC1 15071418 MNVWTUIZAJQYMB-UHFFFAOYSA-N 426.564 4.307 0 50 IIAA C[C@H](NCCCCCCN[C@H](C)[C@@H]1COc2ccccc2O1)[C@@H]1COc2ccccc2O1 16849775 KRHUODPDRKCWEJ-RXJAJXMTSA-N 440.584 4.183 0 50 IIAA COc1ccccc1NC(=O)c1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)sc2c1CCC2 19636255 CIHSSMSITUMPGT-KBPBESRZSA-N 442.537 4.327 0 50 IIAA O=C(c1ccn(COc2ccccc2)n1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 19642860 NTJCEBPCGCATFH-UHFFFAOYSA-N 445.350 4.184 0 50 IIAA CN1CCN(CC(=O)N2c3ccccc3[C@](C)(c3ccc(Cl)cc3)CC2(C)C)CC1 19708399 YMDSAGGVFVRPDF-VWLOTQADSA-N 426.004 4.409 0 50 IIAA OCC[C@H]1CN(Cc2cnc(-c3cccc4ccccc34)nc2)CCN1Cc1ccccc1 23358711 IBAIJXUUIMOQMS-VWLOTQADSA-N 438.575 4.366 0 50 IIAA COc1ccccc1CN1C[C@H](c2noc(COc3ccc(Cl)cc3C)n2)CC1=O 169765363 JGIFPXCAIAYXRY-MRXNPFEDSA-N 427.888 4.135 0 50 IIAA O=C1[C@H]2[C@@H](c3cccnc3)N(c3ccccc3)O[C@H]2C(=O)N1c1c(Cl)cccc1Cl 229995289 ZXHZFLCORQNOFT-NLWGTHIKSA-N 440.286 4.440 0 50 IIAA CCOc1ccc([C@H]2Cn3nc(-c4nc(-c5ccc(OC)cc5OC)no4)cc3CO2)cc1 263619123 WZYRPLLCJYIJDP-JOCHJYFZSA-N 448.479 4.288 0 50 IIAA O=C(NCc1nnc2n1CCCCC2)C1(c2cccc(Br)c2)CCCCC1 463334289 MRASUBPIOJYAHD-UHFFFAOYSA-N 431.378 4.285 0 50 IIAA C[C@@H](CNC(=O)c1cc(-c2cccnc2)nc2nc(N3CCCC3)sc12)c1ccncc1 1875263281 VOJDLXYUCGAYDA-INIZCTEOSA-N 444.564 4.282 0 50 IIAA C[C@@H]1C[C@@H]1CCNC(=O)c1cccnc1N1CCOc2c(Br)cccc2C1 2325825182 ICDQQQCYLVCDAF-CABCVRRESA-N 430.346 4.019 0 50 IIAA CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(Br)cc2)ccc1C 786385 LWQKOEFBHUSQTP-UHFFFAOYSA-N 425.348 4.040 0 50 IIAA COc1ccc(C)cc1NC(=O)CSc1nnc(CSCc2ccccc2)n1C 1109018 LENRLCYYHTWANL-UHFFFAOYSA-N 428.583 4.296 0 50 IIAA COc1ccc(NC(=O)Nc2cc(C(=O)OC(C)C)cc(C(=O)OC(C)C)c2)c(OC)c1 1121309 UUMQJRUBBORSJJ-UHFFFAOYSA-N 444.484 4.478 0 50 IIAA Cc1ccc(C)c(NC(=O)NCCCN2CCN(c3ccc(Br)cc3)CC2)c1 2871188 YOJCVUXXYDVLLN-UHFFFAOYSA-N 445.405 4.400 0 50 IIAA Brc1c(Br)c(Br)c2[nH]nnc2c1Br 3870968 OMZYUVOATZSGJY-UHFFFAOYSA-N 434.711 4.008 0 50 IIAA in-vivo CCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(C(=O)CCc2ccc(OC)cc2)C1 12440711 NJRZEETVNXDBIK-VWLOTQADSA-N 445.506 4.321 0 50 IIAA Cc1ccc(C2(c3noc(CN4CCN(Cc5csc(C)n5)CC4)n3)CCCC2)cc1 20997626 OLWSDYPKMKUDEM-UHFFFAOYSA-N 437.613 4.321 0 50 IIAA CNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1cccc(CN(C)C)c1)c1ccccc1 52509448 BQNHHYZMVCQLJG-VHXPQNKSSA-N 426.520 4.040 0 50 IIAA Cc1ccc(Nc2ccc(N3CCN(C(=O)Nc4ccc(C)c(Cl)c4)CC3)nn2)nc1 72139294 TUPKXZNERWXWDQ-UHFFFAOYSA-N 437.935 4.240 0 50 IIAA Cc1ccc(Cl)cc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 102642987 KILRLDGJRMFIAY-NXQKYAITSA-N 436.939 4.229 0 50 IIAA CCOc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)ccc1O 226828314 BSHNXEWKJQWCMI-RBZQAINGSA-N 444.487 4.150 0 50 IIAA Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NC[C@@H]2CCC3(CCCCC3)O2)cc1 481639834 CJVKNMYUBYTISN-FQEVSTJZSA-N 442.581 4.408 0 50 IIAA CC(=O)N(c1ccc(F)cc1)c1nc(Cn2cc(-c3nccc4occc34)nn2)cs1 1875387359 DGBGFCOMABPSAX-UHFFFAOYSA-N 434.456 4.415 0 50 IIAA Cc1sc2ncnc(N3CCC(C(=O)N[C@H]4CCC(=O)c5ccccc54)CC3)c2c1C 2325744570 XTZHBVVQWAWNKV-IBGZPJMESA-N 434.565 4.359 0 50 IIAA O=C(N=[S@]1(=O)CCCN(C(=O)c2cscc2C(F)F)CC1)[C@@H]1C[C@H]1C1CCCC1 2332238800 MAZQXAPFCAHWTJ-YPLATFLCSA-N 444.569 4.353 0 50 IIAA COc1cc(F)ccc1C(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1[C@H]2Cc1ccccc1 2356139033 KPWDEYVGDRNTRR-MSYCTHLASA-N 432.495 4.039 0 50 IIAA CCn1c(COc2ccc3c(c2)OCO3)nnc1SCC(=O)c1ccc(Cl)cc1 702909 HIFCCVCXGZSSFF-UHFFFAOYSA-N 431.901 4.234 0 50 IIAA CSc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3)c2)cc1 9526079 ZWROTBDBLQRHSY-UHFFFAOYSA-N 434.564 4.010 0 50 IIAA COc1cccc(-n2c(SC[C@H]3CCCO3)nnc2C2CCN(CC(C)C)CC2)c1 12078204 DESMSWOLYDTAIP-OAQYLSRUSA-N 430.618 4.382 0 50 IIAA CCOC(=O)[C@@]1(Cc2ccc(F)cc2)CCCN(C(=O)CCc2nc3ccccc3[nH]2)C1 12298353 BINVYVTUFTXPJF-RUZDIDTESA-N 437.515 4.049 0 50 IIAA Cc1ccc(C(=O)N(Cc2ccncc2)CC2CCN(C3CCN(C)CC3)CC2)cc1C 12434587 FXBSUGVIQQWRQY-UHFFFAOYSA-N 434.628 4.147 0 50 IIAA O=C(NCC[C@@H]1C[C@@H]2C=C[C@H]1C2)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 12435466 LMHLTPRXYLTHDD-AKIFATBCSA-N 431.580 4.457 0 50 IIAA COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2cccc(C(C)=O)c2)CC1 12757286 DAVLPBGQXFSRLX-UHFFFAOYSA-N 432.524 4.184 0 50 IIAA O=C(NCc1cccs1)[C@H]1CC12CCN(Cc1ccc(Oc3ncccn3)cc1)CC2 15067286 VWMDWSODWPCWMF-OAQYLSRUSA-N 434.565 4.249 0 50 IIAA CN1CCC(N2CCC(Oc3cccc(C(=O)N[C@H]4CCc5ccccc54)c3)CC2)CC1 39461393 ZPDGIKOXKCXNCW-SANMLTNESA-N 433.596 4.041 0 50 IIAA COc1ccc(-c2nc(-c3nnn4c3CO[C@H](c3ccc(Cl)cc3)C4)no2)cc1F 169769230 UNJRBWJQCGHQPN-KRWDZBQOSA-N 427.823 4.068 0 50 IIAA Cc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)N1CCc2[nH]c3ccc(C(=O)O)cc3c2C1 170599044 SNVKBCFLWPEPGY-FNORWQNLSA-N 440.931 4.279 0 50 IIAA Cc1cccc(NC(=O)[C@H]2CCCN(C(=O)c3cc(C4CC4)nc4ccc(F)cc34)C2)n1 463289566 GWCIFRNTAKDVAR-KRWDZBQOSA-N 432.499 4.446 0 50 IIAA Cc1ccc2c(c1)nc(CNC(=O)[C@@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl)n2C 470348733 YSKLMXOXSAFXAP-IBGZPJMESA-N 445.350 4.110 0 50 IIAA O=C1CCc2ccc(O)c(c2)Oc2cccc(c2)[C@@H]2CN(C3Cc4ccccc4C3)C[C@H]2N1 1875240792 ZTHQNHJWIXACGD-LOSJGSFVSA-N 440.543 4.182 0 50 IIAA C[C@@H](c1ccccc1)[C@H](NC(=O)N[C@@H]1CCC[C@H]1c1ccc(C(F)(F)F)cc1)C(N)=O 1875338785 LTRXNZQCUXDDKX-GAZPGATBSA-N 433.474 4.298 0 50 IIAA CCOC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 1079446 KPVLDIVBMGZINQ-UHFFFAOYSA-N 438.505 4.225 0 50 IIAA Cc1ccccc1CN(c1ccc(C(=O)N2CCc3ccccc3C2)cc1)S(C)(=O)=O 1131511 YYJGWGHKKFYTKG-UHFFFAOYSA-N 434.561 4.160 0 50 IIAA O=S(=O)(Nc1ccccc1I)c1cc(Cl)ccc1Cl 1230549 RXKXNVKIPKYTNK-UHFFFAOYSA-N 428.078 4.399 0 50 IIAA O=C1C[C@@H](N2CCC(Cc3ccccc3)CC2)C(=O)N1c1cccc(Br)c1 9428308 DTJKFBWWGFMFTE-HXUWFJFHSA-N 427.342 4.036 0 50 IIAA Cc1cc2c(c(-c3cnccn3)c1)O[C@H](CNC(=O)c1ccc(CN3CCCCC3)cc1)C2 11783277 JUIDIILZQZNQLG-QHCPKHFHSA-N 442.563 4.171 0 50 IIAA CSc1nc(C(=O)N2CCC[C@@H](CCC(=O)NCc3ccccc3Cl)C2)cs1 12298526 CYRSTQUYUFJFLQ-AWEZNQCLSA-N 438.018 4.467 0 50 IIAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN([C@H](C)COc3ccccc3)CC2)c1 14960054 KAZUPSLQVNOPLS-HXUWFJFHSA-N 438.568 4.242 0 50 IIAA CC(C)CN1C[C@@H](NCc2cccc(Cl)c2)C[C@H]1C(=O)NCCc1ccccc1F 32561024 WOMIUXSMDMLPIK-GMAHTHKFSA-N 431.983 4.027 0 50 IIAA Oc1nc(Nc2cnn(-c3cccc(C(F)(F)F)c3)c2)nc2c1cnn2-c1ccccc1 301386545 CTXYCLDUJZJXCH-UHFFFAOYSA-N 437.385 4.469 0 50 IIAA COc1ccc(Cl)cc1C(=O)N[C@H](c1ccccc1)c1cccc(S(C)(=O)=O)c1 443926479 JAAPXYCROFMZIC-OAQYLSRUSA-N 429.925 4.272 0 50 IIAA CCCC(=O)Nc1ccc(Cl)c(NC(=O)N[C@@H](c2ccccc2)c2nnc(C)n2C)c1 1875254584 YFYXUCDFSGPVIH-FQEVSTJZSA-N 440.935 4.427 0 50 IIAA Cc1ccn2c(C3CCN(C(=O)c4ccc(OCc5ccccc5F)nc4)CC3)nnc2c1 1875261815 HSXLGIOTMXPMID-UHFFFAOYSA-N 445.498 4.171 0 50 IIAA CCOc1ccc(-c2cc(C)n3nc(C(=O)Nc4ccccc4C(=O)OC)cc3n2)cc1 994101 NAHVVLBGRDHCAY-UHFFFAOYSA-N 430.464 4.142 0 50 IIAA CCOC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OCC)C1c1cccs1 2805657 BCIWAEVENMUBNJ-UHFFFAOYSA-N 427.522 4.250 0 50 IIAA COc1cc(CNn2cn[nH]c2=S)cc(Br)c1OCc1ccccc1F 6603467 JJRVPPGWKHMSKR-UHFFFAOYSA-N 439.310 4.174 0 50 IIAA COC(=O)c1ccc(-c2cccc3c2O[C@@H](CNC(=O)CCCc2cccs2)C3)nc1 12157277 CABUGJPZGHNCTD-GOSISDBHSA-N 436.533 4.039 0 50 IIAA CN(C)CCN(C[C@@H]1CCCN(Cc2ccccc2F)C1)C(=O)c1cnc2ccccc2c1 12597350 LQVSACKBRQBKKS-OAQYLSRUSA-N 448.586 4.290 0 50 IIAA CC(C)C[C@@H](NC(=O)c1ccco1)c1nnc2n1CCN(Cc1ccc(Cl)cc1)CC2 14990681 OIZGZMLFUMZUPX-LJQANCHMSA-N 441.963 4.100 0 50 IIAA Cc1nc(-c2ccc(Cl)cc2)n(Cc2nc(-c3ccccc3)oc2C)c(=O)c1CCO 169781082 AALKWTYPAIQONC-UHFFFAOYSA-N 435.911 4.419 0 50 IIAA Cc1ccc(N2C(=O)[C@@H]3[C@@H](C(=O)Nc4ccccc4)N4c5ccccc5C=C[C@H]4[C@@H]3C2=O)cc1 199030989 BMQAUPASMPCXPU-QORCZRPOSA-N 449.510 4.024 0 50 IIAA O[C@H](CNC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12)COC[C@H]1CCCO1 241897372 TYEBVXRWOVYDNV-OPYAIIAOSA-N 428.960 4.099 0 50 IIAA Cn1c(=O)n(C)c2cc([C@@H]3CC(=O)Nc4cccc5c4c3cn5Cc3ccccc3)ccc21 263586475 UUETXZAELZAWKM-IBGZPJMESA-N 436.515 4.354 0 50 IIAA biogenic O=C(c1csc(-c2cccs2)n1)N1CCOc2ccc([C@@H](O)c3ccccn3)cc2C1 299769375 MSQNQEOBZGHBAQ-OAQYLSRUSA-N 449.557 4.383 0 50 IIAA CSc1cc(C(=O)N2CCC3(CC2)CC(NC(=O)c2cn(C)c4ccccc24)C3)ccn1 1875383536 YCDDFAFWRKOJJK-UHFFFAOYSA-N 448.592 4.110 0 50 IIAA O=C1[C@@H](N2CCN(c3cccc(OC(F)F)c3)CC2)CCN1[C@H]1CCCc2ccccc21 2325827290 BIXGDPVURMZUNN-GOTSBHOMSA-N 441.522 4.089 0 50 IIAA O=C(Nc1ccccc1Br)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 633167 YOHAKYQWLIUMEM-HXUWFJFHSA-N 449.304 4.295 0 50 IIAA COc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccco2)N3)c(OC)c1 865846 MYWNFNJOGDIANC-GUYCJALGSA-N 436.390 4.406 0 50 IIAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)c2ccc(C)cc2)cc1 877072 RZTYYASNLLKZRU-UHFFFAOYSA-N 442.512 4.367 0 50 IIAA CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(CC)cc2)cc(Cl)c1O 1110200 SWLMGKVHMOQYJS-IBGZPJMESA-N 429.904 4.273 0 50 IIAA COC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(C)cc3Br)o2)C1=O 1126138 BFNFEKQBEABMFY-NVNXTCNLSA-N 436.283 4.227 0 50 IIAA COc1ccccc1N[C@H](CC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc(F)cc1 2820362 CJAMXLVANOIVJF-OAQYLSRUSA-N 435.451 4.314 0 50 IIAA COc1ccc(C(=O)CCC(=O)NC[C@@H]2Cc3cccc(-c4ncccc4C)c3O2)cc1 11791172 YJCUEKWGLCGDLO-NRFANRHFSA-N 430.504 4.148 0 50 IIAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N(C)Cc3ccco3)c21 11791222 UUWXJZUUFPIWRN-UHFFFAOYSA-N 438.528 4.067 0 50 IIAA CCOc1ccccc1CN1CCC(CCC(=O)N2CCN(c3ccccc3)CC2)CC1 11820938 PJGWKYNMKUYJRP-UHFFFAOYSA-N 435.612 4.426 0 50 IIAA Cc1cc(C(=O)N(Cc2cccnc2)CC2CCN(Cc3ccccc3C)CC2)nc(C)n1 11937842 TUUYBWHQVFTPSD-UHFFFAOYSA-N 443.595 4.351 0 50 IIAA COc1ccc(CNCc2ccc(C)s2)cc1OC[C@@H](O)CN(C)Cc1ccccc1 14953517 LBTANUXUORLXAG-QFIPXVFZSA-N 440.609 4.227 0 50 IIAA CC(=O)Nc1cc(-c2ccc(=O)n([C@H](C)C(=O)Nc3ccc(F)c(Cl)c3)n2)ccc1C 16648542 KPLOMOQRRBKTEQ-CYBMUJFWSA-N 442.878 4.169 0 50 IIAA Cc1ccc(CN2C(=O)CC[C@H]2C(=O)Nc2cc3c(cc2Br)CCC3)cc1 443863544 XUFYHGDIYLJARH-FQEVSTJZSA-N 427.342 4.376 0 50 IIAA CC(=O)c1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Cl)cc3)c2)cc1 825807 HDXNAHDUIZMOSY-UHFFFAOYSA-N 449.937 4.176 0 50 IIAA CS(=O)(=O)N(CC(=O)Nc1cccc2ccccc12)c1ccc(Br)cc1 827689 RPNFXYPVKKPVQP-UHFFFAOYSA-N 433.327 4.007 0 50 IIAA COc1ccc(CCN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1OC 866640 INEYVMRLZRZHBP-CVQXOBEKSA-N 439.511 4.139 0 50 IIAA CCOc1ccccc1-c1n[nH]c(SCC(=O)Nc2cc(C(=O)OC)ccc2Cl)n1 1066387 HWJWKBHAXRRYGG-UHFFFAOYSA-N 446.916 4.041 0 50 IIAA O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)Nc1ccc(F)c(Cl)c1 1137319 PZSLSGXYBMRKPM-UHFFFAOYSA-N 436.867 4.452 0 50 IIAA COc1cccc(-c2nc3c(OC)ccc(OC)c3cc2CNCCCN2CCCC2=O)c1 11785960 NAXCLLNLVDRMAS-UHFFFAOYSA-N 449.551 4.030 0 50 IIAA O=C(NCc1cccnc1)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccccc1 12242143 UQSYTCDDWOBNDW-OFNKIYASSA-N 443.576 4.010 0 50 IIAA Cc1ccc(-c2cc(C(=O)N3CCCC[C@H]3c3cccnc3)cc(-n3cnnn3)c2)s1 14998393 BKVSPEQVVSNYQK-NRFANRHFSA-N 430.537 4.462 0 50 IIAA Cc1ccc(CN2CC[C@@H](N3CCN(c4nc5ccccc5s4)CC3)CCC2=O)cc1 15003161 ADIFSPPRFDOTON-NRFANRHFSA-N 434.609 4.308 0 50 IIAA COc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)c1 16475013 RNAGFBJUCCXHBC-CYBMUJFWSA-N 443.352 4.041 0 50 IIAA CCc1cc(-c2nnc(SCC(=O)Nc3cc(OC)ccc3OC)n2CC)cs1 17098087 SQXJVTWJNBUFRP-UHFFFAOYSA-N 432.571 4.337 0 50 IIAA CCCN1CCC(N2CCC[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)CC1 19223719 FAMIDDLPGCYQGT-HSZRJFAPSA-N 438.582 4.166 0 50 IIAA COc1cc(/C=C/CN2CCC[C@@H](N3CCN(c4cccc(Cl)c4)CC3)C2)ccc1O 20149578 YJMMIKOUOSGIHT-UUCGHWEQSA-N 442.003 4.354 0 50 IIAA OCC[C@@H]1CN(C2CCN(c3ccc4c(c3)CCC4)CC2)CCN1CCCc1ccccc1 23373344 HDMMECUAHZQXGT-GDLZYMKVSA-N 447.667 4.146 0 50 IIAA Cc1ccc(O)c(CN2CCC[C@H](Nc3ccc(NC(=O)OC(C)(C)C)nc3)CC2)n1 170618061 DXBLWQXENKCUBD-KRWDZBQOSA-N 427.549 4.304 0 50 IIAA COc1ccc(OC)c(NC(=O)C2=C(C)N=C3N=NNN3[C@@H]2c2ccc(C(C)C)cc2)c1 220976164 RPJDBJAAFRLZNA-OAQYLSRUSA-N 434.500 4.338 0 50 IIAA COc1ccc(CCNC(=O)c2c(Cl)nc(N(C(C)C)C(C)C)nc2Cl)cc1 225415416 OSHOYQXWQKKQLA-UHFFFAOYSA-N 425.360 4.388 0 50 IIAA OC1(c2cccc(OC(F)(F)F)c2)CCN(Cc2csc([C@H]3CCCO3)n2)CC1 225666275 ULPLUZYHKXPPFU-QGZVFWFLSA-N 428.476 4.377 0 50 IIAA O=C(c1ccccc1)N1CCC(C(=O)N2CCC[C@@H]2c2nc(-c3ccc(F)cc3)no2)CC1 263618232 RVRQJZOIPMVHIU-OAQYLSRUSA-N 448.498 4.092 0 50 IIAA C[C@@H](NC(=O)c1ccnc(OCC(F)(F)F)c1)c1noc(-c2ccc(Cl)cc2)n1 430478546 NFRYKZBOOPDCEG-SNVBAGLBSA-N 426.782 4.217 0 50 IIAA CN1CCC(Oc2ccc(C(=O)N3CC[C@@H]4[C@@H](CCCN4Cc4ccccc4)C3)cc2)CC1 1875325267 KOOVQSXWQDUMEW-RPLLCQBOSA-N 447.623 4.286 0 50 IIAA Cc1cc(CN2CC[C@H](C(=O)O)[C@H](C(=O)O)C2)cc(C)c1OCc1ccccc1Cl 2325865761 PGOVKXCFUCUBGY-RBUKOAKNSA-N 431.916 4.143 0 50 IIAA O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)N1CCCCC1 654140 OLIXIEWHESUODA-UHFFFAOYSA-N 427.353 4.201 0 50 IIAA CS(=O)(=O)N(CC(=O)Nc1ccc2ccccc2c1)c1ccc(Br)cc1 824517 ZAFJIQUYYUMTJA-UHFFFAOYSA-N 433.327 4.007 0 50 IIAA CC(C)(C)OC(=O)CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2560713 FFLAQPKWVSSKJC-NRFANRHFSA-N 439.508 4.490 0 50 IIAA in-vitro Cn1nc(C(=O)NCCCn2nc(C(F)(F)F)cc2C2CC2)c(Cl)c1C(F)(F)F 2778313 RVVHEEHEYQMTIU-UHFFFAOYSA-N 443.779 4.005 0 50 IIAA COc1cccc(OC)c1-c1cnnc(N2CCC[C@H]2c2nc3ccc(Cl)cc3[nH]2)n1 12195715 LTNMWUWGADBMBT-KRWDZBQOSA-N 436.903 4.427 0 50 IIAA Cc1ccc(CN2CCc3c(c(C(=O)N(C)Cc4cscn4)nn3CC3CC3)C2)cc1C 14531544 JBKXDULIPRFFTO-UHFFFAOYSA-N 449.624 4.197 0 50 IIAA O=C(NCc1ccccc1)/C(=C\c1ccco1)NC(=O)c1ccc(Br)cc1 16115286 CVOCQDZCKMMEOH-CPNJWEJPSA-N 425.282 4.129 0 50 IIAA COc1ccc2c(c1)O[C@@H](C)CN(CC(=O)N[C@@H](C)c1cnc(-c3ccccc3)s1)C2 299762951 NRWNGWFGMVQAMP-IRXDYDNUSA-N 437.565 4.279 0 50 IIAA O=C(CCCc1nc(O)c2ccccc2n1)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]21 390828802 UMQHKUNKYFBVNO-UXCLWCCASA-N 446.595 4.080 0 50 IIAA biogenic O=C(N[C@@H]1CCCN(C(=O)[C@H]2C[C@@]23CCCc2ccccc23)C1)c1cc2ccccc2o1 446625246 SCLMNPRXEYHEER-AJFLCOCNSA-N 428.532 4.448 0 50 IIAA Cc1ccnc(N2CCN(C(=O)c3ccsc3NC(=O)c3ccc4c(c3)CCC4)CC2)c1 484317052 VGAPZUROMIICKZ-UHFFFAOYSA-N 446.576 4.155 0 50 IIAA Cc1ccc(-n2nc(C(=O)Nc3cccc(CN4CC[C@@H](O)C4)c3)c3c2CCCC3)cc1F 1875263715 PFUZXMXOKVKHJF-OAQYLSRUSA-N 448.542 4.018 0 50 IIAA O=C(N[C@@H]1CCC[C@@H]2CN(C(=O)c3ncccc3Cl)C[C@@H]21)c1cc2ccoc2cc1F 1875326909 KOZKDVXPXYNEPV-SIXWZSSISA-N 441.890 4.291 0 50 IIAA O=C(Cn1cnc2ccc(Br)cc2c1=O)Nc1cc(Cl)ccc1Cl 630041 UYOCUPOXWQOFIW-UHFFFAOYSA-N 427.085 4.105 0 50 IIAA Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4c(C)nn(C)c4C)c3N2)cc1 884610 YVRVWQWDVHYAEL-OALUTQOASA-N 446.477 4.132 0 50 IIAA CCOC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OCC)C1c1ccc(OC)cc1 1067542 DKBCWMLPWNTTLI-UHFFFAOYSA-N 425.456 4.332 0 50 IIAA COc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1OC 1141948 FBBSDVFKDBHHGB-UHFFFAOYSA-N 440.521 4.090 0 50 IIAA Cc1ccc(CNC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 1173610 JHMHBFODZCPUHQ-UHFFFAOYSA-N 442.968 4.469 0 50 IIAA CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(OC)cc2)sc2c1CCCCC2 2316616 DLCAZTSFHCCQNB-UHFFFAOYSA-N 432.567 4.329 0 50 IIAA COc1c(Br)cc2c(cc(C)n2-c2ccccc2)c1OC[C@@H](O)CNC(C)C 8453911 ZZFSPKWKDVFDKP-KRWDZBQOSA-N 447.373 4.448 0 50 IIAA O=C(Cc1nnc(NC(=O)Nc2ccc(Cl)cc2Cl)s1)NCc1ccccc1 8837624 OVZKNFISTPDJGR-UHFFFAOYSA-N 436.324 4.348 0 50 IIAA CC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)/C=C/c3ccccc3)s2)cc1 8969556 VFNHGZPODMUBNP-KPKJPENVSA-N 438.534 4.123 0 50 IIAA CCCCOC[C@@H]1C[C@]2(C[C@@](C)(c3csc(Nc4ccc(C)cc4)n3)OC2=O)C(=O)O1 9069071 QYVHMNFSAAPKOQ-RTFZILSDSA-N 444.553 4.476 0 50 IIAA biogenic Cc1nnc(SCC(=O)N[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccccc2C)s1 11842500 GJXKZYDDNSSJJD-MRXNPFEDSA-N 427.599 4.263 0 50 IIAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CN1CCC([C@]2(C)NC(=O)NC2=O)CC1 12245991 VCJHVCCKRGCULF-SANMLTNESA-N 447.535 4.227 0 50 IIAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)CCc2ccco2)CC1 15000098 IHXJHHVUJAXLQA-SANMLTNESA-N 448.611 4.236 0 50 IIAA COc1ccccc1CCC(=O)N(CCN(C)C)Cc1cc2cccc(C)c2nc1N(C)C 19334378 DLYCYIPUIQEXQL-UHFFFAOYSA-N 448.611 4.141 0 50 IIAA CN(CCOc1ccccc1)Cc1c(C(=O)N(C)CCc2ccccc2)nc2sccn12 20254830 CQXPVGZEVCIYPA-UHFFFAOYSA-N 448.592 4.221 0 50 IIAA Cc1ccc(C)c([C@@H](O)Cn2ccn3nc(-c4cccc(Br)c4)cc3c2=O)c1 169758087 NOLHIQOIDXVHMW-NRFANRHFSA-N 438.325 4.276 0 50 IIAA CO[C@@H]1C[C@H](c2nc(-c3cccnc3)c[nH]2)N(C(=O)Cc2ccc(Cl)cc2Cl)C1 170682960 BUYUAIDNIVJKQS-VQIMIIECSA-N 431.323 4.310 0 50 IIAA COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)[C@H](C)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 245309664 FEIQIHZQSSCKOA-OWWKKJFISA-N 427.545 4.191 0 50 IIAA FC(F)(F)c1cc(N2CC[C@H](c3ccccn3)C2)nc(N2CC[C@@H](c3ccccn3)C2)n1 798416860 RAMLVFIYKQOIJK-DLBZAZTESA-N 440.473 4.273 0 50 IIAA CCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccs4)cc3n2)cc1 678533 CTLKIDIIFRRDDR-UHFFFAOYSA-N 437.550 4.316 0 50 IIAA Cc1ccc(-c2csc3nnc(SCC(=O)Nc4ccc5c(c4)OCCO5)n23)cc1 801902 JVSGLYVAQNSUFN-UHFFFAOYSA-N 438.534 4.268 0 50 IIAA COc1ccc(Cn2c(=O)c3c(n4cnnc24)-c2ccccc2CC32CCCCC2)cc1 986057 FZAXGDXQOPABQL-UHFFFAOYSA-N 426.520 4.373 0 50 IIAA CCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(Br)cc3CC)CC2=O)cc1 1072480 QQCNMHKCUCTETF-HNNXBMFYSA-N 431.330 4.402 0 50 IIAA COc1ccc2oc(=O)c(C(=O)N3CCN(c4cc(Cl)ccc4Cl)CC3)cc2c1 1078168 XIRFACLOTGALLH-UHFFFAOYSA-N 433.291 4.071 0 50 IIAA O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)N1CCCCC1 1164813 MYGAKBDTIRVJRI-UHFFFAOYSA-N 441.380 4.197 0 50 IIAA O=C(COc1ccccc1Cl)Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCCC2 1167889 MHUXZMZLGYLNOR-AWEZNQCLSA-N 448.972 4.207 0 50 IIAA COC(=O)c1c(NC(=O)COc2cc(C)ccc2C(C)C)sc2c1[C@@H](C(=O)OC)CC2 1747466 PVOMWDQYXXFPGY-HNNXBMFYSA-N 445.537 4.187 0 50 IIAA CCc1c(C)sc(NC(=O)[C@]2(C)CC2(Br)Br)c1C(=O)OC 2103372 FSRDBZVIQANTQW-ZDUSSCGKSA-N 439.169 4.240 0 50 IIAA Cc1c(NC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Cl)cnn1C 2793827 VZMWOSLTXIPTEZ-UHFFFAOYSA-N 440.838 4.424 0 50 IIAA Cc1c(NC(=O)CSCc2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C 2874423 GLEGJLBDEYHGFH-UHFFFAOYSA-N 446.370 4.119 0 50 IIAA O=C(N[C@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl)c1ccco1 3137327 DQHFZIFVNLZOMP-GFCCVEGCSA-N 427.140 4.346 0 50 IIAA CC(C)CN(C)C(=O)c1cn(C(C)C)cc(C(=O)N[C@@H](C)c2ccc(Cl)cc2)c1=O 12056307 BGKBJYRNBQHGJQ-INIZCTEOSA-N 431.964 4.302 0 50 IIAA Cn1c(SCCN2CCCCC2)nnc1C1CCN(Cc2c(F)cccc2F)CC1 12212233 IFXOICTYFSWWTG-UHFFFAOYSA-N 435.588 4.051 0 50 IIAA COc1cccc(C(=O)N(CC2CCN(C3Cc4ccccc4C3)CC2)C[C@@H]2CCCO2)c1 12386715 QKAVJCCTTRKEGN-MHZLTWQESA-N 448.607 4.196 0 50 IIAA COC(=O)c1c(NC(=O)c2cccc(OCn3cc(Cl)cn3)c2)sc2c1CCC2 20606050 IZNXYVXMVCKUHC-UHFFFAOYSA-N 431.901 4.162 0 50 IIAA Cc1ccccc1CN1CCN(c2ncnc3c2cnn3Cc2ccc(Cl)cc2)CC1 58087631 OHFXRQXIVDCTFH-UHFFFAOYSA-N 432.959 4.159 0 50 IIAA Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)NCc3ccccc3Cn3ccnc3)c12 139734851 NSIXDIZPLJBTMR-UHFFFAOYSA-N 442.548 4.180 0 50 IIAA O=C(NCc1noc(-c2cccc(Br)c2)n1)Nc1cnn(-c2ccccc2)c1 225524365 FJHSETIBARNEMN-UHFFFAOYSA-N 439.273 4.007 0 50 IIAA O=C([C@@H]1CCc2nnc(O)n2C1)N(Cc1ccc(-c2ccccc2C(F)(F)F)o1)C1CC1 1875328728 KDHQJCAXIPUIHU-CYBMUJFWSA-N 446.429 4.016 0 50 IIAA O=C(N[C@@H](C(=O)O)c1ccccc1C(F)(F)F)[C@H]1CCc2cc(Br)ccc21 2325876452 VXWHZKKTSKKZBI-XJKSGUPXSA-N 442.231 4.440 0 50 IIAA Cc1cc(O[C@H](C)C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc(C)c1Cl 935629 MVAFPPKPQZFHLL-GFCCVEGCSA-N 438.958 4.376 0 50 IIAA COc1cc(S(=O)(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c(C)cc1C 1111313 LJZDFLNSGAIQPW-UHFFFAOYSA-N 429.369 4.130 0 50 IIAA COC(=O)C(C)(C)[C@@H]1c2cc(Br)ccc2OC(=O)[C@H]1C(=O)c1ccccc1 2438154 KIDRWENGXWBOFA-IAGOWNOFSA-N 431.282 4.150 0 50 IIAA COc1cc(OC)c(CN2CCN(c3ccc(Cl)cc3)CC2)cc1Br 3879668 QUBZKJLPUZQBPD-UHFFFAOYSA-N 425.754 4.442 0 50 IIAA O=C(c1cnc2ccccn2c1=O)N(Cc1cccc(OCCc2ccsc2)c1)C1CC1 11783324 XGZLADOOMXJWMR-UHFFFAOYSA-N 445.544 4.182 0 50 IIAA CSCCC(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(C(=O)C2=CCCC2)CC1 11880662 XGPQTDVSMPSVCZ-JOCHJYFZSA-N 432.605 4.297 0 50 IIAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)[C@H]2CCOC(C)(C)C2)O3)n1 14994056 DVOKSEISTFPICB-BBRMVZONSA-N 447.988 4.144 0 50 IIAA Cc1ccc(CSc2nc3sc(C)c(C)c3c(=O)n2CCCN2CCOCC2)cc1 19639152 GZVPOOCFTWUTMH-UHFFFAOYSA-N 443.638 4.398 0 50 IIAA CS(=O)(=O)Oc1c(-c2ccc3ccccc3c2OS(C)(=O)=O)ccc2ccccc12 43199388 NVLGJUMYNYDMQA-UHFFFAOYSA-N 442.514 4.337 0 50 IIAA CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCN(c2ccccc2OC)CC1 170615046 NDZPIHCPPDTYMU-UHFFFAOYSA-N 432.586 4.037 0 50 IIAA Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)C(C)(C)C)N2C=Cc4ccccc4[C@@H]32)cc1C 245309747 FYLCRYPUYAAHSU-GSPCLOLRSA-N 428.532 4.434 0 50 IIAA O=C(O)c1ccc(N2CCCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)nc1 328596973 BYWRMTCLZSWKSX-UHFFFAOYSA-N 443.503 4.241 0 50 IIAA O=C(N[C@H]1CCc2nnc(-c3ccc(F)cc3)n2C1)N[C@@H]1C[C@H]1c1ccc2ccccc2c1 438299638 CTESSCYQEZTAEZ-RJGXRXQPSA-N 441.510 4.408 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2)Cc2ccccc2Cl)cc1 1132288 IADOLMASMSUDCJ-UHFFFAOYSA-N 442.968 4.156 0 50 IIAA Cc1ccc(NC(=O)Cn2c(S(=O)(=O)Cc3ccccc3)nc3ccccc32)cc1C 1440510 YVNDMXZJGVFWNN-UHFFFAOYSA-N 433.533 4.266 0 50 IIAA C[C@H](NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 2899350 OKFJERZIIIDPEM-SFHVURJKSA-N 442.968 4.408 0 50 IIAA C[C@@H]1O[C@H](O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 4283913 YRAQXZMHYZXWBZ-FHEOWYEKSA-N 434.532 4.480 0 50 IIAA in-vitro COCCCN1C(=O)c2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2C1=O 8721823 KBFODZQKVRVJBX-UHFFFAOYSA-N 440.805 4.244 0 50 IIAA CCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCCN(C(=O)Nc2ccc3c(c2)OCO3)C1 11716001 ROPDKZPTJZZPJN-HSZRJFAPSA-N 446.450 4.113 0 50 IIAA Cc1nccn1-c1ccc(NC(=O)[C@H]2CCCN(Cc3nc4ccc(F)cc4[nH]3)C2)cc1 12300323 VLVTZNAPYXPVSM-KRWDZBQOSA-N 432.503 4.047 0 50 IIAA CCCN1CCC(N(CC2CCN(Cc3ccccc3F)CC2)C[C@@H]2CCCO2)CC1 12385927 RZHBAEFXTJLHNS-VWLOTQADSA-N 431.640 4.393 0 50 IIAA C[C@H](NC(=O)c1cc(Cl)ccc1OC1CCN(C2CCCC2)CC1)c1ccncn1 12570477 OSCJRWWGWLYBHM-INIZCTEOSA-N 428.964 4.407 0 50 IIAA CCOC(=O)C1(C[C@H]2CCCCO2)CCN(Cc2ccc(CN3CCCC3)s2)CC1 14950687 YQLMGNCOBYCJTA-HXUWFJFHSA-N 434.646 4.448 0 50 IIAA Cc1cc(C)cc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(CCC(C)C)CC3)c1 14958138 NHBLNSJZCGHRGQ-JOCHJYFZSA-N 425.621 4.316 0 50 IIAA Cc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@H](NCc2nc(C)cs2)C4)cc1 15006912 AULVXJAEZUJHHI-KRWDZBQOSA-N 436.606 4.227 0 50 IIAA CCCCn1c(CN2CCCC[C@@H]2c2cccnc2)cnc1S(=O)(=O)CC1CCC1 55358043 PERIUOJMWUKCTA-JOCHJYFZSA-N 430.618 4.379 0 50 IIAA COC[C@H](CCCNC(=O)OC(C)(C)C)N[C@@H]1CCN(c2ccc(C(F)(F)F)cc2)C1 225633180 NEGZSWKQGPVOFX-MSOLQXFVSA-N 445.526 4.194 0 50 IIAA COC(=O)c1c(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 239331195 KHBDOFMETVJAIT-MGBSGCIJSA-N 429.469 4.111 0 50 IIAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1C=C[C@H]3[C@@]34C=C[C@]13c1ccccc1CC4)C2 248327871 AQWIAAMMLAJPQK-ZBNZVLRTSA-N 441.575 4.305 0 50 IIAA O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1cccc2[nH]ccc12 253411542 OTSFUTBRGMLWLP-DEOSSOPVSA-N 436.471 4.312 0 50 IIAA biogenic CC(C)c1ccc(N2C(=O)N[C@H](CC(=O)N[C@H](c3nc4ccccc4[nH]3)C(C)C)C2=O)cc1 409413844 FIOWCHQAWRRAOQ-IRLDBZIGSA-N 447.539 4.015 0 50 IIAA CNS(=O)(=O)c1ccc([C@H](C)NC(=O)c2cc(C3CC3)nc3ccc(Cl)cc23)cc1 497827520 FDPRJVFJRKVNSK-ZDUSSCGKSA-N 443.956 4.165 0 50 IIAA Cc1ccc2nc(-c3ccccc3)cc(C(=O)NCCn3ncc4ccccc4c3=O)c2c1 1875259046 WSDNQLHRVBYECK-UHFFFAOYSA-N 434.499 4.350 0 50 IIAA CCc1ccc(CN2CCN(C(=O)c3cc(-c4c[nH]c5nccc-5c4)ccn3)CC2)cc1 1875352465 IECWYMVBJPLTCU-UHFFFAOYSA-N 425.536 4.097 0 50 IIAA COC(=O)c1sc(S(=O)(=O)N2CCC[C@H]2c2cc(F)ccc2F)c(C)c1Cl 2325818467 DEURZWOEIIOLGS-ZDUSSCGKSA-N 435.901 4.301 0 50 IIAA O=C(C[C@@H]1C(=O)N(c2ccccc2)C(=S)N1Cc1ccc(F)cc1)Nc1ccccc1 1185121 WPEVKVSUPYIDLL-OAQYLSRUSA-N 433.508 4.357 0 50 IIAA CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(OC)c2)N(C)C1=S 2818870 GNFXGQSHKDFWEZ-YVLHZVERSA-N 434.920 4.486 0 50 IIAA CCC[C@@]1(C2CCN(Cc3ccc4ccccc4c3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 11789000 PHBRFUFXARLZCH-IGKIAQTJSA-N 449.595 4.322 0 50 IIAA CCn1nc(C)cc1C(=O)NC[C@H]1Cc2cc(C)cc(-c3cc(C(C)=O)ccc3F)c2O1 12077914 ZXMXCNHWBFLZMG-LJQANCHMSA-N 435.499 4.262 0 50 IIAA CN(C[C@@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)COc1ccccc1 12093592 WYECCYRQQDGJDD-FQEVSTJZSA-N 434.502 4.497 0 50 IIAA CC1=C(C(=O)Nc2cc(C)cc(C)c2)[C@@H](c2ccccc2Br)NC(=S)N1 12377817 BFLXQDHCEOVVJD-GOSISDBHSA-N 430.371 4.497 0 50 IIAA Cc1nn(C)c(C)c1CN(C)C(=O)c1cnn2c1N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F 13124027 MAZBGIXMIDUEJD-MOPGFXCFSA-N 446.477 4.166 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)c2ccc(Cl)cc2C)cc1 13894577 QBQJAOUPNKIRJB-UHFFFAOYSA-N 432.929 4.062 0 50 IIAA CCC(=O)Nc1cc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3ccc(C)cc3C)n2)ccc1C 16652183 HZGOGOMOSULMQY-SFHVURJKSA-N 432.524 4.384 0 50 IIAA CCOc1ccc(NC(=S)N[C@H](NC(=O)c2ccco2)C(Cl)(Cl)Cl)cc1 19800023 XKLDNIHJGAXTMB-AWEZNQCLSA-N 436.748 4.091 0 50 IIAA Cc1nnsc1C(=O)NC[C@@H]1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1 20271630 ONXHQJIUGIMRNR-INIZCTEOSA-N 435.427 4.146 0 50 IIAA COc1cc(C(=O)N(CCc2ccccc2)C2C[C@@H]3CC[C@H](C2)N3C)cc(OC)c1OC 100538443 PZFGOFAYGPTKJY-CBQGHPETSA-N 438.568 4.023 0 50 IIAA C[C@H](NCCCCCCN[C@H](C)[C@@H]1COc2ccccc2O1)[C@H]1COc2ccccc2O1 104835808 KRHUODPDRKCWEJ-CVFFRKHJSA-N 440.584 4.183 0 50 IIAA Cc1cc(NC(=O)COc2ccccc2OCc2ccc(F)cc2)cc(C(=O)N(C)C)c1 1875264506 DNEHLSKQBJDKSI-UHFFFAOYSA-N 436.483 4.432 0 50 IIAA CC1CCN(c2ccc(NC(=O)N3CCC[C@H](Cc4nnc5ccccn45)C3)cc2)CC1 2325738263 XJHOSQXNVYNAID-HXUWFJFHSA-N 432.572 4.452 0 50 IIAA O=C(N[C@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1cccn2nncc12 2325825025 ABTDFMRHABJUHL-OAQYLSRUSA-N 439.302 4.490 0 50 IIAA FC(F)c1nc2ccc(Br)cc2c(=NCCCc2nc3cccnc3[nH]2)[nH]1 2325861915 CTGAXXSNIFFZPG-UHFFFAOYSA-N 433.260 4.068 0 50 IIAA CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCc2ccc(Br)cc2)cc1 623389 ZVQGOSLFLRAEIH-LJQANCHMSA-N 445.313 4.219 0 50 IIAA O=S(=O)(c1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)cc1)N1CCOCC1 712697 NWHHEFAJNMOHBK-UHFFFAOYSA-N 435.958 4.228 0 50 IIAA COc1ccc(C(=O)Oc2cccc(/C=C3/N=C(c4ccccc4)OC3=O)c2)cc1OC 1121383 KFJKUUXPWMYKHC-XSFVSMFZSA-N 429.428 4.268 0 50 IIAA Cc1ccc(C(=O)NC(=S)/N=c2/[nH]c(-c3ccc(Br)cc3)cs2)cc1 1170277 DSFBKBLIUUWDNX-UHFFFAOYSA-N 432.368 4.430 0 50 IIAA O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccccc1C(=O)NC1CCCCCC1 1211703 IWPGRQQZQKBHRS-UHFFFAOYSA-N 447.535 4.154 0 50 IIAA CC(C)Cn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cccnc1 9426917 IDYDQIVHMOBFRO-UHFFFAOYSA-N 425.602 4.173 0 50 IIAA Cc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCCN2CCCCC2=O)n1 11662130 NEZOOKMOTRSRMM-AREMUKBSSA-N 430.552 4.138 0 50 IIAA Cc1ccc(CN2CCOc3ccc(CN4CCC(O)(c5cccnc5)CC4)cc3C2)cc1 11791198 DCLOKAULFABBDX-UHFFFAOYSA-N 443.591 4.268 0 50 IIAA Cn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](NCC(c1ccccc1)c1ccccc1)C2 14744032 UITYMLZHOLTANQ-HSZRJFAPSA-N 442.607 4.325 0 50 IIAA O=C(CC[C@]1(Cc2cccs2)CCC(=O)N1)NCc1nc(-c2ccccc2)cs1 14993125 FGYGVQBTEPXMAQ-JOCHJYFZSA-N 425.579 4.160 0 50 IIAA COC(=O)c1cccc(NC(=O)CCCCCCC(=O)Nc2cccc(C(=O)OC)c2)c1 15637014 UIHKKQGLOUAWCF-UHFFFAOYSA-N 440.496 4.178 0 50 IIAA Cc1ccc(C)c(NC(=O)Cn2nc(-c3ccc(C)c(NC(=O)C(C)C)c3)ccc2=O)c1 16647534 HVMYVYBWNQRUNW-UHFFFAOYSA-N 432.524 4.069 0 50 IIAA O=C(Oc1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1)c1ccc(Br)cc1 18148877 RJIOZXWIVXOWGE-HDICACEKSA-N 426.266 4.124 0 50 IIAA C[C@]1(O)CC(=O)[C@H](C(=O)Nc2ccccc2)[C@@H](c2ccccc2)[C@H]1C(=O)Nc1ccccc1 100975370 QANDUNOCNUVCBG-HKQJZWTQSA-N 442.515 4.004 0 50 IIAA COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c32)ccc1O 217745878 XTVYFCLFUXDYBA-HNNXBMFYSA-N 446.411 4.026 0 50 IIAA biogenic Cc1cccc(-c2nnnn2[C@@H]2C[C@H]2C)c1NC(=O)N1C[C@H](c2ccsc2)O[C@H](C)C1 225680280 AVODFLPFVAJUFO-OHDICMOHSA-N 438.557 4.285 0 50 IIAA O=C(C[C@H](c1cccc2ccccc12)n1cccc1)N1CCN(CCc2ccncc2)CC1 263588826 YXWCMLXBCBFFNS-HHHXNRCGSA-N 438.575 4.403 0 50 IIAA O=C(Nc1ccc(F)cc1)N[C@H]1CCN(c2cc(C(F)(F)F)nc(-c3cccnc3)n2)C1 301311547 GVDJDRKGCSIMBH-INIZCTEOSA-N 446.408 4.097 0 50 IIAA O=C(Nc1cccc(-c2nc([C@@H]3COc4ccccc4O3)no2)c1)[C@@H]1Cc2ccccc2O1 445484008 UNONCFYGBOLWSH-VXKWHMMOSA-N 441.443 4.191 0 50 IIAA COc1cc(-c2nc(-c3ccccc3)c(-c3oc(C)cc(=O)c3O)[nH]2)cc(OC)c1OC 1848442719 GYTNZIWSDCREFC-UHFFFAOYSA-N 434.448 4.404 0 50 IIAA O=C(NC[C@@H]1CCCN(c2ncccn2)C1)N(Cc1ccccc1F)[C@H]1C[C@H]2CC[C@H]1C2 1875255767 BXZKWPGOTSFXLD-MXBUBSDBSA-N 437.563 4.233 0 50 IIAA Cc1ccc(C)c(C(=O)N2CC[C@@H]([C@H]3CCCN(C(=O)c4cccc5oc(O)nc45)C3)C2)c1 1875361737 ZUWYILYFXMREIQ-RBUKOAKNSA-N 447.535 4.165 0 50 IIAA Cc1cc(C2CCN(C(=O)C(=O)Nc3ccc(SC(F)(F)F)c(F)c3)CC2)on1 2325819055 PRXVRDYCQDTCAG-UHFFFAOYSA-N 431.411 4.079 0 50 IIAA O=C(NCCCCO)c1ccc(-c2ccc3[nH]c(O)c(-c4cccs4)c(=O)c3c2)cc1 2356157332 GEEZGILKHSVSKE-UHFFFAOYSA-N 434.517 4.132 0 50 IIAA COc1ccc(CNC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(F)cc4)nc23)cc1 844985 DDMXYBPMDNVMQO-UHFFFAOYSA-N 444.388 4.493 0 50 IIAA COc1ccc(-n2c(SCC(=O)N3CCCC3)nnc2-c2ccc(Cl)cc2)cc1 870428 MNNIFRVOUZFNBD-UHFFFAOYSA-N 428.945 4.311 0 50 IIAA O=C(Cn1nc(C(F)(F)F)cc1C1CC1)NCCCn1nc(C(F)(F)F)cc1C1CC1 2778270 IVMWHUANCMENLA-UHFFFAOYSA-N 449.399 4.079 0 50 IIAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4ccnn4C)cc3n2)s1 2793486 NDGLTDMHZGPISE-UHFFFAOYSA-N 448.474 4.045 0 50 IIAA O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1cccc(C(=O)O)c1 2884771 POMJUSKKHDVFQZ-UHFFFAOYSA-N 446.488 4.069 0 50 IIAA COc1cccc(CN2C[C@@H]3C[C@@H](c4c[nH]nc4-c4ccccc4)N4CCC[C@@]34C2=O)c1 11936445 AABBMRBRESJSAK-CHZKFRDHSA-N 428.536 4.023 0 50 IIAA CC[C@]1(C2CCN(CC[C@@H](C)c3ccc(C)o3)CC2)NC(=O)N(Cc2ccccn2)C1=O 12246914 MLXBOHFCTACWAB-IQGLISFBSA-N 438.572 4.089 0 50 IIAA Cc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3NC(=O)c2cn(C)c3ccccc3c2=O)cc1 12702527 NPLYNPRWFFJIQI-QFIPXVFZSA-N 440.547 4.476 0 50 IIAA COc1cc(OC)c(NC(=O)[C@H](C)n2nc(-c3cc(C)ccc3C)ccc2=O)cc1Cl 20095725 TWUPMRPBIJZGPH-HNNXBMFYSA-N 441.915 4.397 0 50 IIAA COc1cccc([C@H]2Cn3nnc(-c4nc(-c5ccc(OC(C)C)cc5)no4)c3CO2)c1 169773170 LNSYMYOHJLFTAJ-HXUWFJFHSA-N 433.468 4.062 0 50 IIAA COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1 239412471 SSVTYBKAVUHSGZ-QRKMNUTDSA-N 442.581 4.075 0 50 IIAA Cc1noc2c1-c1ccc(-c3cnn(C)c3)cc1C(c1ccc(Cl)cc1)=N[C@@H]2CC(N)=O 575440554 QFLGNZXBWIQDLQ-HXUWFJFHSA-N 445.910 4.471 0 50 IIAA COc1ccc([C@@H]2C[C@H]2NC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CCCC2)cc1 794146944 FFCRWQNLHSSVAN-VQTJNVASSA-N 433.957 4.107 0 50 IIAA C[C@H](c1ccccc1)N1C[C@@H](C(=O)N[C@H](C(=O)OC(C)(C)C)C2CCCCC2)CC1=O 2325819492 GSANYKSONFCVCL-AGHHOFFYSA-N 428.573 4.003 0 50 IIAA O=C(N/C(=C/c1cccnc1)C(=O)N1CCCCCC1)c1cccc(Br)c1 715762 TZMFBTKUNYWRFW-CPNJWEJPSA-N 428.330 4.018 0 50 IIAA Cc1ccc(C(=O)Nc2ccc(C(=O)O)cc2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 887995 GVNBOLHRCYWTAQ-UHFFFAOYSA-N 444.896 4.400 0 50 IIAA Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)c3ccccc3C2=O)cc1 1075635 MMWXPIPVMUMVIU-UHFFFAOYSA-N 432.863 4.185 0 50 IIAA aggregator Cc1ccc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1C 1151233 JFDRLVBYNTXTAQ-UHFFFAOYSA-N 434.867 4.380 0 50 IIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)c2ccc(Cl)cc2)cc1 1167351 OWIFGXKBGAVVKR-UHFFFAOYSA-N 430.913 4.183 0 50 IIAA CCOC(=O)C1=C(CNc2cccc3cccnc23)NC(=O)N[C@@H]1c1cc(C)ccc1C 1422885 RCYGTQUCXUQNMC-HSZRJFAPSA-N 430.508 4.135 0 50 IIAA O=C1C[C@H](N2CCC(Cc3ccccc3)CC2)C(=O)N1c1ccc(Br)cc1 9041848 SGGCTDDEVLJPJE-FQEVSTJZSA-N 427.342 4.036 0 50 IIAA O=C(Nc1cccc(F)c1)Nc1ccnn1C1CCN(C(=O)[C@@H]2CC23CCCC3)CC1 12314345 VGZCXMFTFAXVNT-IBGZPJMESA-N 425.508 4.410 0 50 IIAA Cc1cc(C)n(-c2cccc(CN(C)C(=O)[C@H]3CCC(=O)N(Cc4ccccc4F)C3)c2)n1 12431315 RKEOSYOBOPWSKZ-QFIPXVFZSA-N 448.542 4.025 0 50 IIAA CCN(CC)C(=O)[C@H]1CCCN(Cc2nc(-c3cc4c(cc3Cl)OCO4)oc2C)C1 12594316 MKAAFSDEXITBKK-HNNXBMFYSA-N 433.936 4.113 0 50 IIAA CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)ccc1OCc1ccccc1F 16213366 ORLZIIVEWLGUKH-YBFXNURJSA-N 445.468 4.013 0 50 IIAA COc1ccc(-c2cnc3ccccc3n2)cc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 16488627 ZIFYWRZBGJRZKQ-GOSISDBHSA-N 438.487 4.297 0 50 IIAA Cc1cc(C)n(Cc2cccc(C(=O)Nc3c(C)cccc3-c3nnnn3[C@@H]3C[C@H]3C)c2)n1 170617662 IDYHVRHWQVJEQI-OPAMFIHVSA-N 441.539 4.343 0 50 IIAA CCOc1cc(C)c(Cl)cc1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1 170623918 BBLYRPNUZUVZJL-UHFFFAOYSA-N 429.369 4.211 0 50 IIAA O=C(Nc1ccccc1)c1cc(S(=O)(=O)N2CCC(=O)[C@@H]3CCCC[C@H]32)ccc1Cl 230006888 ROOGAUYECSHAAP-YLJYHZDGSA-N 446.956 4.115 0 50 IIAA Cc1occc1C(=O)NC1CCN(CCCC(=O)c2ccc(Br)cc2)CC1 253427241 DSCQDGSYSXYKDY-UHFFFAOYSA-N 433.346 4.208 0 50 IIAA COc1ccccc1OCCSc1nc2ccccc2n1CC(=O)NCc1ccco1 334161581 CKSNPLRUEFOXMT-UHFFFAOYSA-N 437.521 4.125 0 50 IIAA O=C(NCC1(c2ccc(Br)cc2)CCCCC1)N1CCc2cncnc2CC1 1875264654 WZJCAPZVSGSWGX-UHFFFAOYSA-N 443.389 4.251 0 50 IIAA CCc1cc(S(=O)(=O)Nc2cccc(-c3ccc4c(c3)OCCO4)n2)c(C)cc1OC 1875303245 GSRJUCHSHCTLJI-UHFFFAOYSA-N 440.521 4.200 0 50 IIAA O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccc(Br)o1 672622 IRARHHQMNCXPHX-UHFFFAOYSA-N 447.310 4.046 0 50 IIAA CCCO[C@@H]1CCCN(C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)C1 12303775 QBOZYGCVJDVPMG-RUZDIDTESA-N 437.584 4.156 0 50 IIAA COc1ccccc1NC(=O)c1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)sc(C)c1C 17096997 KUHQBCNOTVNTAD-CABCVRRESA-N 430.526 4.455 0 50 IIAA COc1ccc(C)cc1NC(=O)N1CCC[C@H](CCC(=O)N(C)CCc2ccccn2)C1 19145089 AHPHLAZAVQDDOS-HXUWFJFHSA-N 438.572 4.124 0 50 IIAA CC(C)CCn1ccc2c(NC(=O)CCCC[C@@H]3SC[C@H]4NC(=O)N[C@H]43)cccc21 334162805 ZQRVVLDYTGSQFM-KAGYGMCKSA-N 428.602 4.352 0 50 IIAA O=C(NCc1cccc(-c2nc[nH]n2)c1)Nc1cccc(NC(=O)Nc2ccccc2)c1 1875258864 WLUMMFFBDCDYCR-UHFFFAOYSA-N 427.468 4.437 0 50 IIAA CC(=O)N[C@H](CC(=O)N(CC[C@@H](O)c1ccccc1)Cc1ccccc1)c1cccs1 1875334329 KGWXDAXJDGODTE-DHIUTWEWSA-N 436.577 4.468 0 50 IIAA CCOc1ccc(/C=C2\N=C(c3cccc(I)c3)OC2=O)cc1OC 994357 PGYYRYADSNCEGY-DHDCSXOGSA-N 449.244 4.043 0 50 IIAA C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1 1002513 DTRJUKVRKGCKOT-CYBMUJFWSA-N 432.567 4.403 0 50 IIAA Cc1cccc(NC[C@@H](O)COc2ccc(OC[C@H](O)CNc3cccc(C)c3)cc2)c1 1227793 BJNITXOIVZEKEY-DNQXCXABSA-N 436.552 4.007 0 50 IIAA Cc1ccc(Cn2nc(C)c(-n3c(S)nnc3[C@H](C)n3cc(Cl)cn3)c2C)cc1 2731473 JSAZLYCDHXKMKH-HNNXBMFYSA-N 427.965 4.185 0 50 IIAA COc1cccc2cc(C(=O)Nc3sc(C)c(-c4ccccc4)c3C(N)=O)c(=O)oc12 2768117 KATLEQDESQRKBZ-UHFFFAOYSA-N 434.473 4.190 0 50 IIAA O=C(CC[C@H]1CCCN(C(=O)CCC2CCCCC2)C1)N1CCN(c2ccccn2)CC1 12594701 KSSWEAPQLBSKKC-HSZRJFAPSA-N 440.632 4.110 0 50 IIAA COc1ccc(CCNc2ncnc3sc(C(=O)N(C)C(C)C)c(C)c23)cc1OC 14994103 QYLPWUISPUOJJJ-UHFFFAOYSA-N 428.558 4.152 0 50 IIAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(C(=O)CC2CCCC2)CC1 15076455 PTGLOGIQJHGXIE-UHFFFAOYSA-N 425.533 4.280 0 50 IIAA CCc1ccc(-c2ccc(=O)n(CC(=O)Nc3c(CC)cccc3CC)n2)cc1NC(C)=O 16648227 PVKOGYFJBANKNL-UHFFFAOYSA-N 446.551 4.195 0 50 IIAA CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2c(C)nc3sccn23)CC1 55281724 MDRMZDKHIHKQHL-UHFFFAOYSA-N 427.570 4.319 0 50 IIAA COc1cc(NC(=O)c2cc3n(n2)C[C@H](c2ccc(Cl)cc2)OC3)cc(OC)c1OC 169759765 MKQQNTGGIRZHJH-HXUWFJFHSA-N 443.887 4.086 0 50 IIAA Cc1nc2ccc(NC(=O)[C@H](Cc3cn(C)c4ccccc34)NC(=O)OC(C)(C)C)cc2[nH]1 263587718 KMNKKNFXPITHIU-NRFANRHFSA-N 447.539 4.438 0 50 IIAA O=C(NCc1nc(CN2CCO[C@@H](c3ccccc3Cl)C2)cs1)c1ccccc1 430048098 WLAUNFRRIDVOMW-HXUWFJFHSA-N 427.957 4.300 0 50 IIAA C[C@@H](NC(=O)c1cccc(-c2cnc3nc(O)n(C)c3c2)c1)c1nc2ccc(Cl)cc2[nH]1 771826406 OONUWRKNEYXHOD-GFCCVEGCSA-N 446.898 4.362 0 50 IIAA COC(=O)c1c(NC(=O)COc2ccccc2C(C)(C)C)sc2c1[C@H](C(=O)OC)CC2 729952 BVCOGQFJTOPAPL-CYBMUJFWSA-N 445.537 4.053 0 50 IIAA O=C(Nc1cccc(Br)c1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 940130 JCEWFEFWNSGTOH-HXUWFJFHSA-N 449.304 4.295 0 50 IIAA COc1cccc2cc(C(=O)N3CCN(c4cc(Cl)ccc4Cl)CC3)c(=O)oc12 1080868 AQODISXMILYBPS-UHFFFAOYSA-N 433.291 4.071 0 50 IIAA CS(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1)c1cc(C(F)(F)F)ccc1Cl 1147277 VNUPOLLYRVRFEE-UHFFFAOYSA-N 441.258 4.417 0 50 IIAA O=C(NC(=S)Nc1cccc(NC(=O)c2ccco2)c1)c1ccc(Br)cc1 1176853 YXCQEYHBIBUUSO-UHFFFAOYSA-N 444.310 4.421 0 50 IIAA COc1ccc(F)c(CN2CCC(n3nccc3NC(=O)c3cccc(F)c3)CC2)c1 11934609 XZAPMQXCUSVKMN-UHFFFAOYSA-N 426.467 4.259 0 50 IIAA COCc1c(C(=O)NCc2ccccc2)cnn1-c1nccc(-c2cc(C)sc2C)n1 12245264 YKBVLZKASBZFDI-UHFFFAOYSA-N 433.537 4.084 0 50 IIAA CCN(C[C@H]1CCCN(CCc2cccc(OC)c2)C1)C(=O)c1cccnc1SC 12474159 QHAMFSPQEMQJPC-FQEVSTJZSA-N 427.614 4.229 0 50 IIAA Cc1cccc(S(=O)(=O)c2cn(Cc3ccccc3)c3cc(F)c(F)cc3c2=O)c1 67340573 MEHCNWYGZRPBDG-UHFFFAOYSA-N 425.456 4.469 0 50 IIAA C[C@@H](CNC(=O)[C@H]1CCCN(c2ncnc3sccc23)C1)Oc1ccc(Cl)cc1 428266890 UJRIDHGHMBAFRV-GJZGRUSLSA-N 430.961 4.145 0 50 IIAA Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)c1cncc(-c2ccc3c(c2)CCO3)c1 770474598 BPSIMDRRYLTHLE-ZCYQVOJMSA-N 425.532 4.440 0 50 IIAA O=C(N[C@H]1CC[C@H](CN2Cc3ccccc3C2=O)CC1)c1n[nH]c2c1CCc1ccccc1-2 1775942395 HVOJQQALIXHXIB-IRJFHVNHSA-N 440.547 4.120 0 50 IIAA COc1ccc(N(CC(=O)Nc2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1 875706 LWMAJNMQKFHSBQ-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1 886729 OLXLYGQPHOKYKQ-UHFFFAOYSA-N 440.952 4.120 0 50 IIAA CC[C@@H](Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc1nnc(C(C)C)s1 2776355 RWYPVKVSHDROGP-CYBMUJFWSA-N 427.559 4.001 0 50 IIAA Cc1ccc(N2C(=O)c3cccc4c(N5CCN(C)CC5)ccc(c34)C2=O)c2cccnc12 2836801 KDJWHOKHPCJMOT-UHFFFAOYSA-N 436.515 4.249 0 50 IIAA CCCCC(=O)N[C@@](Nc1ccc(OC(F)(F)Cl)cc1)(C(=O)OCC)C(F)(F)F 8854909 JVOYRLIEXFZYBW-HNNXBMFYSA-N 446.800 4.395 0 50 IIAA Cn1cc(CCC(=O)N2CCC[C@H](C(=O)Nc3cccc(-c4ccc(F)cc4)c3)C2)cn1 11873182 CFEBLSHOXCQHCC-NRFANRHFSA-N 434.515 4.036 0 50 IIAA COc1ncccc1C(=O)N1CCC[C@@H](C(=O)Nc2cccc(-c3ccc(F)cc3)c2)C1 12315067 XLJYTRYBYIPCFE-LJQANCHMSA-N 433.483 4.387 0 50 IIAA CCNC(=O)c1nn(Cc2ccccc2)c2c1C[C@@H](NCc1ccc(Cl)s1)CC2 14740459 BRHJQHPCDUYAFL-INIZCTEOSA-N 428.989 4.043 0 50 IIAA COc1ccc(CCN2C(=O)CC[C@@H]3CN(Cc4ccc(C)s4)CC[C@@H]32)cc1OC 14958357 QSUMGQQHGLXURP-CTNGQTDRSA-N 428.598 4.129 0 50 IIAA COc1ccc(CCNC(=S)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)cc1OC 16346541 GVFYBTGPQJJLNF-UHFFFAOYSA-N 440.613 4.355 0 50 IIAA CC[C@H](C(=O)Nc1ccc2c(c1)OCCO2)n1nc(-c2ccccc2)c2c(c1=O)CCCC2 20095492 WKRZNLOSNFFLCR-OAQYLSRUSA-N 445.519 4.150 0 50 IIAA CNC(=O)[C@@H]1C[C@@H](NCc2c(F)cccc2F)CN1CC(c1ccccc1)c1ccccc1 20137364 FCFDERXVOHTTNM-RLWLMLJZSA-N 449.545 4.075 0 50 IIAA COCN1C(=O)CCc2cc(NC(=O)C34C[C@H]5C[C@@H](CC(Br)(C5)C3)C4)ccc21 170603881 UUELGSYNCAERBG-ZNAOMFPMSA-N 447.373 4.242 0 50 IIAA COc1ccc(OC)c2c1CN(C(=O)c1c(-c3c(F)cccc3Cl)noc1C)C[C@H]2O 170644252 UTHCJZUOUDKADN-OAHLLOKOSA-N 446.862 4.149 0 50 IIAA CO[C@H]1C[C@@H](c2nc(-c3cccnc3)c[nH]2)N(C(=O)Cc2ccc(Cl)cc2Cl)C1 170682969 BUYUAIDNIVJKQS-LPHOPBHVSA-N 431.323 4.310 0 50 IIAA CN(C)Cc1cccc(NC(=O)C[C@@H](c2ccc(Cl)c(Cl)c2)N2CCOCC2)c1 253420243 GKGWHKXKKVJIFU-NRFANRHFSA-N 436.383 4.457 0 50 IIAA O=C(NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)C12CC3CC(CC(C3)C1)C2 1875288391 ZPYKDSGRTMPJKV-BVJYIKDUSA-N 442.567 4.311 0 50 IIAA COc1ccc(-c2nn(-c3ccccc3)cc2CNS(=O)(=O)c2ccc(OC)cc2)cc1 2050024788 QIMPOASVFIISED-UHFFFAOYSA-N 449.532 4.035 0 50 IIAA O=C(c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1)N1CCCCCC1 862917 AEQANCUBKVBNNE-UHFFFAOYSA-N 432.402 4.160 0 50 IIAA C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccccc1Sc1ccccc1 1063249 ADCZCKRDAYNPCN-HNNXBMFYSA-N 430.526 4.282 0 50 IIAA COc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2Cl)c(OC)c1 1179551 YOJULHSWZIVGCZ-UHFFFAOYSA-N 429.723 4.247 0 50 IIAA COc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1 2814924 PTYIQRQDBQQMAR-UHFFFAOYSA-N 442.581 4.206 0 50 IIAA Cc1nnc2sc(-c3cccc(NC(=S)NC(=O)c4cc5ccccc5o4)c3)nn12 2861914 DYAXVYHUHTVCSC-UHFFFAOYSA-N 434.506 4.034 0 50 IIAA Cc1cc(NC(=O)[C@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)ccc1Br 2878056 TTYUNVNAELELPE-LBPRGKRZSA-N 445.766 4.204 0 50 IIAA CCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2ccccc2C(C)=O)C1 11817739 LJMBONUEWSSZTA-DEOSSOPVSA-N 429.463 4.196 0 50 IIAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)CSc3ccccn3)C2)c(C)c1 11937267 PEMHMBJVVVAZCV-GOSISDBHSA-N 427.570 4.148 0 50 IIAA COc1ccc(CCNC(=O)COc2ccc(-c3ccccc3)cc2CN(C)C)cc1OC 12035102 UFDNVHFLQKUQDR-UHFFFAOYSA-N 448.563 4.170 0 50 IIAA Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@@H]1CCCN(C(=O)[C@@H]2CCOC2)C1 12279676 OGZLTUCJAATVLL-NHCUHLMSSA-N 428.536 4.257 0 50 IIAA CC1(C)[C@H]2CC=C(CCNC3CCN(c4ccc(C(=O)N5CCOCC5)cc4)CC3)[C@@H]1C2 14883744 PXJFRPYEJNBATI-DHLKQENFSA-N 437.628 4.100 0 50 IIAA O=C(c1cc(COc2ccc3ncccc3c2)on1)N(Cc1ccncc1)C[C@@H]1CCCO1 15075432 LRNXPWZKQODSMW-NRFANRHFSA-N 444.491 4.018 0 50 IIAA Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c3ccccc3n2)s1 17097540 VIHWZBCFMMOKRX-UHFFFAOYSA-N 431.517 4.463 0 50 IIAA Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2ccc(OC(F)F)cc2)c2c(C)nn(C)c2n1 20606495 MWMUXJZTHQCRMZ-UHFFFAOYSA-N 440.454 4.148 0 50 IIAA CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@H](O)C[C@H](O)[C@@H]1CC[C@H](O)CCc1ccccc1 43770778 GGXICVAJURFBLW-YLDYRELLSA-N 432.601 4.186 0 50 IIAA in-vitro CCCSc1ccccc1N1CCN(CCCCNC(=O)c2ccccc2N)CC1 96027689 BQQMDJWLMMDYSH-UHFFFAOYSA-N 426.630 4.103 0 50 IIAA Cc1c(-c2ccccc2)oc2c(C(=O)Nc3sccc3S(C)(=O)=O)cccc2c1=O 170631541 SYOXKHAZDGKUNG-UHFFFAOYSA-N 439.514 4.486 0 50 IIAA CCCCN1C(=O)[C@@H]2[C@@H](C(=O)c3ccc(C)cc3)N3c4ccccc4C(C)=C[C@H]3[C@@H]2C1=O 248214180 FOARPMTZBABSKS-ZJZGAYNASA-N 428.532 4.253 0 50 IIAA Cc1cc(N2CCC(NC(=O)NC[C@H]3CC4c5ccccc5C3c3ccccc34)CC2)n[nH]1 439710905 UOZBSTXGNASCGB-UEXBFKPASA-N 441.579 4.283 0 50 IIAA COc1cc2c(cc1OC)C1(CCN(C(=O)N[C@@H](C)c3ccc(F)cc3)CC1)OCC2 2356153173 VNCUDMACSCWWMZ-INIZCTEOSA-N 428.504 4.178 0 50 IIAA CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1 1079254 PKNZPJOHFUSNSV-UHFFFAOYSA-N 448.591 4.319 0 50 IIAA CC(=O)Nc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 1128759 LHPSKIJUTCXIDQ-UHFFFAOYSA-N 437.521 4.031 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccc(C)cc2C)cc1 2978469 ALJCVTQABJDKAW-UHFFFAOYSA-N 448.588 4.392 0 50 IIAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(Cc2cnc(SC)nc2)C1 12050305 BIABKDMNTYKDLN-OAHLLOKOSA-N 434.993 4.491 0 50 IIAA O=C(c1cn(Cc2cccc(Cl)c2)nn1)N1CCC[C@H](COc2cccc(F)c2)C1 12055170 FOULDIDBNOERLH-KRWDZBQOSA-N 428.895 4.050 0 50 IIAA CCOC(=O)N1CCC(NC(=O)c2ccc3oc(CCCc4ccccc4)nc3c2)CC1 12301760 DFJKCQPKWLAHFI-UHFFFAOYSA-N 435.524 4.354 0 50 IIAA CCOC(=O)Cn1nc(C)c(NC(=O)CCCOc2ccc(Cl)cc2Cl)c1C 12413500 JOMDELPHPHSAQZ-UHFFFAOYSA-N 428.316 4.168 0 50 IIAA O=C(Cc1ccsc1)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@@H]1CCCO1 12753603 FDUAKJUGDYLXLR-VWLOTQADSA-N 438.637 4.178 0 50 IIAA CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Cl)cc4)cc3)C(=O)[C@H]2C1 17987004 LCIGVBZDHJDINT-UXHICEINSA-N 437.879 4.225 0 50 IIAA O=C1N[C@H](c2ccccc2Cl)[C@@H](C(=O)c2ccc(Cl)cc2)[C@@](O)(C(F)(F)F)N1 36416291 RWECVCFVBJZYFD-JJRVBVJISA-N 433.213 4.097 0 50 IIAA CCO[C@@H]1C[C@@](NC(=O)OC(C)(C)C)(C(=O)NCCc2cc3ccccc3o2)C1(C)C 170602298 LWZZSISHVDMESO-NTKDMRAZSA-N 430.545 4.190 0 50 IIAA Cc1nn(-c2cccc(Cl)c2)c2sc(C(=O)N[C@@](C)(C(N)=O)c3ccccc3)cc12 170607340 JUWJHOXDMKYQBJ-JOCHJYFZSA-N 438.940 4.179 0 50 IIAA CC[C@H](C)ON1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 216088508 CZXJFLFCDWFFTH-PUFJJRDTSA-N 441.953 4.163 0 50 IIAA CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(O)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 229962260 OXYHMUFBTGERQS-RBZQAINGSA-N 444.487 4.232 0 50 IIAA CC(C)C[C@H](C(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 240551650 GVDMTWFWKTZFOW-FHNXUDQISA-N 426.601 4.073 0 50 IIAA O=C(COc1ccc([C@H]2CC(c3ccco3)=NN2C(=O)c2cccs2)cc1)N1CCCC1 252507690 WRRNMKBNDRGIBY-HXUWFJFHSA-N 449.532 4.334 0 50 IIAA O=C(Nc1ccc(OC(F)(F)F)cc1)c1nnn2c1CO[C@H](c1ccc(Cl)cc1)C2 263619033 WOUUNBQTPUSBLM-INIZCTEOSA-N 438.793 4.354 0 50 IIAA CC[C@H](NC(=O)Nc1ccnn1Cc1ccc(Cl)c(F)c1)C(=O)NCc1cccs1 1466282312 HLBQUKMHIQCACP-KRWDZBQOSA-N 449.939 4.002 0 50 IIAA Cc1cc(C(=O)NC2CCC3(CC2)CN(C(=O)c2cc(F)cc4ccncc24)C3)c(C)o1 1875326920 LJOWJYDEKCSOTI-UHFFFAOYSA-N 435.499 4.399 0 50 IIAA CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2c(Cl)cccc2Cl)c1 13898308 HQTRVSYOHQCDRZ-UHFFFAOYSA-N 431.341 4.285 0 50 IIAA COc1ccc(-n2c(CNC(=O)C3(c4ccc(Cl)cc4)CCC3)nnc2SC)cc1 14996592 KJDZHLJPICUQTH-UHFFFAOYSA-N 442.972 4.389 0 50 IIAA CCOC(=O)c1c(NC(=S)NCCCN2CCCC2=O)sc(C)c1-c1ccccc1 16345426 IXVXMVFJNDMJAA-UHFFFAOYSA-N 445.610 4.199 0 50 IIAA S=C(Nc1ccc2c(c1)OCCO2)N1CCN(Cc2c(Cl)cccc2Cl)CC1 17101987 YJARPFBXBDZKMP-UHFFFAOYSA-N 438.380 4.279 0 50 IIAA COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)cc1 18061730 XIEMXJUFBIVPAN-CSVUYUCVSA-N 437.495 4.218 0 50 IIAA COCCN(Cc1cc2ccc(OC)cc2nc1N(C)C)C(=O)c1cccc(Cl)c1 39421040 STEFANQKWUCEIL-UHFFFAOYSA-N 427.932 4.252 0 50 IIAA COc1ccc(/C=C/C(=O)N2CCC[C@H]3CN(Cc4cccs4)CC[C@@H]32)cc1OC 43641919 LOXOMTGNRFXWPZ-OQOWPKNGSA-N 426.582 4.292 0 50 IIAA Cc1cc(CN2CCN(C(=O)c3cccnc3Nc3cccc(C(F)(F)F)c3)CC2)on1 247880080 BVJOHWBNVIEBAT-UHFFFAOYSA-N 445.445 4.098 0 50 IIAA CC(C)C[C@H](C(=O)N[C@H](c1nc2ccccc2n1C)C(C)C)N1Cc2ccccc2C1=O 252523294 CGUKTVIHRGGZEK-PKTZIBPZSA-N 432.568 4.457 0 50 IIAA COCCn1ccc2c(OCC(=O)N3CCCC[C@@H]3c3nc4ccccc4[nH]3)cccc21 263588924 ZXZCEPASZTVXAM-JOCHJYFZSA-N 432.524 4.297 0 50 IIAA C[C@@H](NC[C@@H](CO)Cc1cccc(Br)c1)c1ccc(-n2cncn2)cc1Cl 429418991 RWGYCFLAVRVABH-ZBFHGGJFSA-N 449.780 4.185 0 50 IIAA C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CN2CC[C@@H](Oc3ccccc3Cl)C2)C1=O 1875289996 FEEIWSZDNWAVQY-CJFMBICVSA-N 449.938 4.371 0 50 IIAA COc1cc(C(=O)Nc2sc(Cc3ccccc3)c(C)c2C(N)=O)cc(OC)c1OC 674015 QEHMXFBBTCRGFZ-UHFFFAOYSA-N 440.521 4.024 0 50 IIAA O=S(=O)(C(=CNc1cccc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1 1113988 HIIWZZBGXPGYAV-UHFFFAOYSA-N 433.938 4.499 0 50 IIAA CC(C)OC(=O)CSc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1 2259180 HVJYZTLFNXGCJK-UHFFFAOYSA-N 433.331 4.136 0 50 IIAA CCCc1nnc(NC(=O)[C@H](CC)Sc2nnc3c4ccccc4n(CC)c3n2)s1 2775800 REEQPMRPRNTGGP-AWEZNQCLSA-N 441.586 4.313 0 50 IIAA O=C(c1cnn2c(C(F)(F)F)cc(-c3cccc4ccccc34)nc12)N1CCOCC1 2780139 VFPVXHXQLATJJJ-UHFFFAOYSA-N 426.398 4.041 0 50 IIAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCCCC4)cc3N2)cc1OC 12846748 ZKGQFIBTJCMIIB-KSSFIOAISA-N 438.450 4.187 0 50 IIAA O=C(CC[C@@H]1CCCN(Cc2cccn2-c2ncccn2)C1)NCc1ccccc1Cl 14954685 IJCLZTCTVKBOCS-IBGZPJMESA-N 437.975 4.229 0 50 IIAA C[C@@H](CNC(=O)c1cn2ccccc2n1)Oc1cccc(CN(C)Cc2cccs2)c1 14986895 FPRJZTFLPPMGID-SFHVURJKSA-N 434.565 4.225 0 50 IIAA Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCSCc2ccccc2)cc1 16425913 JJXNURIZSQAZHZ-UHFFFAOYSA-N 440.590 4.459 0 50 IIAA CN(CCc1ccccn1)C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(F)cc1)N2 22147817 IKGLOPMGYXDTBL-PKOBYXMFSA-N 447.436 4.392 0 50 IIAA Cc1nc(Nc2ccc(NC(=O)Cc3noc4ccccc34)cc2)cc(N2CCCC2)n1 65361839 TXLDJYDFKFAMBU-UHFFFAOYSA-N 428.496 4.451 0 50 IIAA Cc1nc(N2CCCCC2)cc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)n1 67614124 YICLVNLFYZIPQG-UHFFFAOYSA-N 441.579 4.405 0 50 IIAA Cc1cnc(C(C)(C)NC(=O)c2ccc3c(c2)CCN(C(=O)OC(C)(C)C)CC3)s1 170609508 ZJDFLVFGJZJJSB-UHFFFAOYSA-N 429.586 4.452 0 50 IIAA CCNC(=O)C1CCN(C(=O)c2ccc(Oc3cccc(Br)c3)cc2)CC1 1875257868 ZIBDMKOZGFAKCN-UHFFFAOYSA-N 431.330 4.230 0 50 IIAA CC(C)C[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)N1CC[C@H]1CC1CC1 1875354527 HHBAKQKBMLFWET-YOEHRIQHSA-N 433.401 4.087 0 50 IIAA COc1ccnc(NC2CCN(c3ncc(Br)c4ccc(F)cc34)CC2)n1 2325824979 XYROTRWOEFUXGD-UHFFFAOYSA-N 432.297 4.016 0 50 IIAA COc1ccc(C)cc1NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1 670233 VGVKOYCVGOYCLN-UHFFFAOYSA-N 438.549 4.454 0 50 IIAA COc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(CCC(C)C)C2=O)cc1 1069950 SKKZNYSLUWOFTQ-FQEVSTJZSA-N 427.476 4.046 0 50 IIAA COc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc(I)cc1 1111345 SVWMBWAMPFTAQG-UHFFFAOYSA-N 431.295 4.224 0 50 IIAA COc1ccc(-n2c(SCC(=O)c3cccc(OC)c3)nc3ccccc3c2=O)cc1 2259947 UMSQBRXLQRZGFJ-UHFFFAOYSA-N 432.501 4.378 0 50 IIAA CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(SC)c1 2841779 UESQZTWLEDYTRV-UHFFFAOYSA-N 428.583 4.350 0 50 IIAA CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 2854070 ZYXZDRXNMGXQML-UHFFFAOYSA-N 440.521 4.185 0 50 IIAA CC[C@H](C)Nc1nc(NCCOC23CC4CC(CC(C4)C2)C3)nc(OCC(F)(F)F)n1 8856966 CGUUQTYRLKEGJA-IVKJLDKCSA-N 443.514 4.420 0 50 IIAA CCC(CC)C(=O)N1CCC[C@H](COc2cccc(CN(C)C3CCN(C)CC3)c2)C1 12191058 CYLJGSKDLIMKPK-QFIPXVFZSA-N 429.649 4.266 0 50 IIAA Cc1cc(C(=O)N2CCC(n3c(C)nc4cc(C(F)(F)F)ccc43)CC2)c(=O)[nH]c1C 12245838 PUIXVKMXCWQTBX-UHFFFAOYSA-N 432.446 4.146 0 50 IIAA O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=O)CN1Cc1ccc(F)cc1 16042329 VCRPYPNQPXHNLP-ZEQKJWHPSA-N 439.490 4.192 0 50 IIAA biogenic Cc1ccc(S(=O)(=O)Nc2nn(Cc3ccc(Cl)cc3)cc2Br)cc1 19632562 QDRPHNOQZHFLAZ-UHFFFAOYSA-N 440.750 4.457 0 50 IIAA Cc1ccn2c(CNC[C@@H]3OCCc4ccccc43)c(C(=O)N3CCCCCC3)nc2c1 20149495 OZNRBUQKSDONLU-QHCPKHFHSA-N 432.568 4.063 0 50 IIAA COc1ccccc1-c1cc(C(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@H]32)[nH]n1 225411931 PTXIOAJNXSNJKH-OFHUJUHISA-N 432.568 4.121 0 50 IIAA CC[C@H](C)N1C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc(Cl)cc4C=C[C@@H]3[C@@H]2C1=O 245257024 VTIPBHAMWXBXQO-FSTATDAESA-N 434.923 4.207 0 50 IIAA Brc1cnc(NCC2(c3cccc(Br)c3)CCOCC2)nc1 301188892 XFJOJHGWJMTNBG-UHFFFAOYSA-N 427.140 4.162 0 50 IIAA Cc1ccc(NC2(C(=O)NC[C@@H](c3ccccn3)N3CCOCC3)CCCCC2)cc1C 827661268 OEVWPOFIIFUNSH-DEOSSOPVSA-N 436.600 4.003 0 50 IIAA C[C@@H](c1ccc(Cl)cc1)c1noc(Cn2cnc3ccc(Br)cc3c2=O)n1 1875335251 YPIHMDYRHJXDBO-NSHDSACASA-N 445.704 4.396 0 50 IIAA O=C(NS(=O)(=O)c1cccc(Cl)c1)c1ccccc1C(=O)c1ccc(Cl)cc1 1875343838 WELIFXDHKIZHOY-UHFFFAOYSA-N 434.300 4.343 0 50 IIAA COc1cc(-c2nc(CC3CCC3)nn2CCOC(C)C)c(OC)cc1Br 1875348977 IYFFXGHNZFYKRT-UHFFFAOYSA-N 438.366 4.492 0 50 IIAA COc1ccc(CCN(C)C(=O)c2cc(-c3ccc(C)cc3)nn2C)cc1Br 2332239276 CIMFKUCBSBMHSE-UHFFFAOYSA-N 442.357 4.481 0 50 IIAA CCc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2OC)C3=O)cc1 987272 NXSPFJJGTOXCEY-UHFFFAOYSA-N 443.455 4.098 0 50 IIAA COc1cc(C(=O)NC(=S)Nc2nc(-c3ccc(C)cc3)cs2)cc(OC)c1OC 1127308 MKXTWKPWGBFXHD-UHFFFAOYSA-N 443.550 4.271 0 50 IIAA O=C(N/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)C(=O)N1CCOCC1)c1ccccc1 6142439 BEZXHUFAYULYDM-PGMHBOJBSA-N 436.895 4.230 0 50 IIAA COc1ccccc1C(=O)Nc1nnc(SCC(=O)Nc2cc(C)ccc2C)s1 9329700 DIYDDUCURDZQMM-UHFFFAOYSA-N 428.539 4.147 0 50 IIAA COc1ccc(-c2n[nH]cc2CN(C)CC2CCN(Cc3ccccc3)CC2)c(OC)c1 11664406 FWPLKJREQZAYRQ-UHFFFAOYSA-N 434.584 4.438 0 50 IIAA O=C(Cc1ccc2c(c1)OCO2)N(Cc1cccnc1)C[C@@H]1CCCN(C2CCCCC2)C1 11933773 BHOBKDNBDLHGAH-HSZRJFAPSA-N 449.595 4.426 0 50 IIAA O=C(NCc1cccnc1)c1ccc(N2CCC(NC3C4CC5CC(C4)CC3C5)CC2)cc1 12242850 CSLZOLFOMSMABW-UHFFFAOYSA-N 444.623 4.395 0 50 IIAA O=C([C@H]1Cc2ccccc2O1)N1CCOc2ccc([C@@H](O)CCc3ccccc3)cc2C1 12512760 OTSXWAAFTXHWNO-JYFHCDHNSA-N 429.516 4.078 0 50 IIAA CCOc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCC2)c2ccc(C)cc2)cc1 14165749 DAHMIQBFQKQEPE-UHFFFAOYSA-N 430.570 4.038 0 50 IIAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)CN1CCCc1ccccc1 14951513 DEMQSSVBWKJJRX-FTJBHMTQSA-N 442.559 4.332 0 50 IIAA CC(=O)c1ccc(OCC(=O)NC[C@H]2Cc3cc(-c4ccccc4C(C)=O)ccc3O2)cc1 14996278 DLXANOWTBQAETD-HSZRJFAPSA-N 443.499 4.258 0 50 IIAA Cc1ccc(CNC(=O)c2c(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)sc3c2CCC3)cc1 19632092 IZXOFHOHHWROPP-IRXDYDNUSA-N 440.565 4.305 0 50 IIAA C(=C/c1ccccc1)\CN1CCN(c2nc(NC[C@H]3CCCO3)c3ccccc3n2)CC1 41151805 ZJHZFMAYMSXNFA-MOVYNIQHSA-N 429.568 4.056 0 50 IIAA O=C(O)CC[C@H]1CCCCN1C(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1 237985700 UOIGGNRGLZKAOA-WIYYLYMNSA-N 442.943 4.447 0 50 IIAA CC(C)(C)N1C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3Cl)N3c4ccccc4C=C[C@@H]3[C@@H]2C1=O 248259775 VVJOFZYHVPYVJR-ANULTFPQSA-N 434.923 4.207 0 50 IIAA O=C(CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21)N[C@H]1CCCc2c1[nH]c1c(Cl)cccc21 253412881 SJMKRGKUWJWJMR-OPOADAIRSA-N 447.004 4.041 0 50 IIAA biogenic COc1ccccc1CCC(=O)N1CCC[C@@H]1c1nc(-c2ccc(OC)c(OC)c2)no1 263617972 QSJOBHHDYCRMSC-GOSISDBHSA-N 437.496 4.059 0 50 IIAA c1ccc(CN2CCN(c3nnc(-c4ccccc4)n3CCOc3ccccc3)CC2)cc1 408524865 UJBLWRKKCUQUHR-UHFFFAOYSA-N 439.563 4.346 0 50 IIAA C[C@@H]1CCc2c(F)cccc2[C@@H]1NC(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1 431750916 OSNQMAUEMGATKH-IVZQSRNASA-N 427.495 4.192 0 50 IIAA CN(Cc1ccc(C(F)(F)F)cc1)C(=O)Cn1cc(COc2ccc(Cl)cc2)nn1 1875329737 GOGSFJBGCNPPQN-UHFFFAOYSA-N 438.837 4.188 0 50 IIAA CC(C)(C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 1088050 BQIQQPUYTLQMOX-UHFFFAOYSA-N 430.570 4.176 0 50 IIAA COc1cccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)ccc2C)C3=O)c1 1153968 QEVLJLDWDUJGTJ-UHFFFAOYSA-N 443.455 4.152 0 50 IIAA CCOc1ccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 1163836 NCOIRFWIZRRRMR-UHFFFAOYSA-N 438.549 4.223 0 50 IIAA COc1cc(NC(=S)NC(=O)c2ccc(Cl)cc2)ccc1NC(=O)c1ccco1 1169201 YUEFDBWGXDTGMQ-UHFFFAOYSA-N 429.885 4.321 0 50 IIAA O=C(O)COc1ccc(/C=C2\SC(=O)N(CCCc3ccccc3)C2=O)cc1Cl 2817261 XAUAKZZNQRPONI-PDGQHHTCSA-N 431.897 4.473 0 50 IIAA Cc1cc(C)n(Cc2ccc(C(=O)N(C)[C@@H]3CCCN(Cc4ccccc4F)C3)cc2)n1 11933873 HGZLIXUYRJIWEX-XMMPIXPASA-N 434.559 4.424 0 50 IIAA Cc1cc(C)c2c(=O)n(Cc3nc(-c4cccs4)oc3C)c(=O)n(-c3ccccc3)c2n1 12446389 LKLRVDQCNLTRFA-UHFFFAOYSA-N 444.516 4.237 0 50 IIAA COc1cc(CN2CCCN(c3nc(C)c4cc(C)c(C)cc4n3)CC2)cc2c1OCO2 14975682 VQPIKFZZTUHGQI-UHFFFAOYSA-N 434.540 4.005 0 50 IIAA Cc1oc(-c2cccc(NC(=O)CC(C)C)c2)nc1CNC(=O)Cn1cnc2ccccc21 14985982 GPJPCTREPXNUIX-UHFFFAOYSA-N 445.523 4.301 0 50 IIAA Cc1ccc(CNC(=O)c2c(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)sc3c2CCC3)cc1 17102480 IFHAEFQOWYCNBZ-IRXDYDNUSA-N 438.549 4.081 0 50 IIAA CCO[C@H]1C[C@](NC(=O)OC(C)(C)C)(C(=O)NCCc2csc(C(C)C)n2)C1(C)C 170602216 QXGQKIUQUDPVSY-AOMKIAJQSA-N 439.622 4.024 0 50 IIAA CCOc1cc(CN2CCC(NC(=O)c3cc(C4CC4)n(C(C)(C)C)n3)CC2)ccc1O 170605923 WTDSQDRKVLKWCD-UHFFFAOYSA-N 440.588 4.014 0 50 IIAA COc1cc(OC)cc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3ccccc3F)C2)c1 170615337 NGFQNYDAHJIDHK-QHCPKHFHSA-N 440.496 4.383 0 50 IIAA CC(=O)N1CC[C@@H](NCc2ccc(NC(=O)c3cccnc3)cc2)c2ccc(F)cc2C1 225614975 CXEYQOHESQQHAV-XMMPIXPASA-N 432.499 4.056 0 50 IIAA C[C@H](c1cccnc1)N(CC1CCOCC1)C(=O)Cn1c(C(F)(F)F)nc2ccccc21 328589512 KPEMQAQHRRXDSJ-MRXNPFEDSA-N 446.473 4.467 0 50 IIAA O=C(NC[C@@H]1COc2ccccc2C1)N1CCC[C@@H](c2nc(-c3cccc(F)c3)no2)C1 726703365 WKFFNWLGYWJOGH-VQIMIIECSA-N 436.487 4.016 0 50 IIAA COc1ccc(CN(CCc2ccccn2)CC(=O)N[C@@H]2CCC[C@@H](C(F)(F)F)C2)cc1 1875262780 QCOXZVHSTRELLJ-TZIWHRDSSA-N 449.517 4.372 0 50 IIAA CCc1cc2c(CC(=O)NS(=O)(=O)c3cnc(Cl)c(Cl)c3)csc2s1 1875388232 RZIWUJMWMKADPA-UHFFFAOYSA-N 435.379 4.275 0 50 IIAA CC(=O)Nc1cccc(C(=O)N2CCC[C@@]3(CCc4cnc(-c5ccccc5)nc43)C2)c1 2356157130 BEZKZAKNYGGCNI-AREMUKBSSA-N 426.520 4.222 0 50 IIAA Nn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccc(Cl)cc1 1108460 IZYUFMGOZYPCGD-UHFFFAOYSA-N 428.732 4.350 0 50 IIAA CCc1ccc(N(CC(=O)Nc2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)cc1 1139268 GTZHKLAELBJQIA-UHFFFAOYSA-N 438.549 4.400 0 50 IIAA CC(=O)c1cccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(C)cc2)c1 1171806 PCUGAGVUFPOKIZ-UHFFFAOYSA-N 428.554 4.160 0 50 IIAA Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)/C=C/c3ccc4c(c3)OCO4)cc2)cc1 6102147 KCBOPLBDOPKNNV-WLRTZDKTSA-N 436.489 4.176 0 50 IIAA COc1ccc(CN(Cc2cc3cccc(C)c3nc2N2CCC[C@@H](O)C2)C(C)=O)cc1 12039620 BDSKQFMVGJCOPV-HSZRJFAPSA-N 433.552 4.062 0 50 IIAA O=c1c2c3c(sc2ncn1Cc1ccccc1F)C[C@@H](NCc1cccc(F)c1)CC3 14974980 GWQLRZVUAGWCAS-SFHVURJKSA-N 437.515 4.432 0 50 IIAA O=C(NCCc1c[nH]c2ccccc12)[C@@H]1CC12CCN(Cc1ccc3nsnc3c1)CC2 15001395 JCVYLBKVTZFMEE-FQEVSTJZSA-N 445.592 4.134 0 50 IIAA C[C@H]1CN(c2nc3ccccc3nc2SCC(=O)Nc2ccc(F)cc2)C[C@@H](C)O1 15942256 VCCBRBVDEXVDIA-GASCZTMLSA-N 426.517 4.113 0 50 IIAA CCc1cc(-c2nnc(SCC(=O)Nc3sccc3C(=O)OC)n2CC)cs1 17100696 PHHJGUQJVXPXMR-UHFFFAOYSA-N 436.584 4.168 0 50 IIAA CCOC(=O)c1c(NC(=O)CSc2nnc(C(C)C)n2C)sc2c1CC[C@H](C)C2 17100735 SECXURSGOCTZHL-LBPRGKRZSA-N 436.603 4.032 0 50 IIAA CCCCn1c(CN(C)C[C@@H]2CCN(C(C)C)C2)cnc1S(=O)(=O)CCCC(C)C 19336749 AOULSADADSVCAY-NRFANRHFSA-N 440.698 4.055 0 50 IIAA COc1cc(Cl)ccc1OCc1cc(C(=O)N2CCN(C)C[C@@H]2c2ccccc2)no1 19743039 IKNXVWGTFMIEHB-HXUWFJFHSA-N 441.915 4.045 0 50 IIAA O=C(C[C@H]1C(=O)N(Cc2cccnc2)c2nc3ccccc3n21)Nc1ccccc1Cl 20103597 WOLYPMALZPMXKH-FQEVSTJZSA-N 431.883 4.201 0 50 IIAA Cc1ccc(OCCCCNC(=O)C(O)(c2ccc(F)cc2)c2ccc(F)cc2)cc1 22033887 HYOYVBGNVHGLJJ-UHFFFAOYSA-N 425.475 4.485 0 50 IIAA COc1c(Cl)c(I)cc(I)c1Cl 148072722 KWUTWMBAEZQOCV-UHFFFAOYSA-N 428.822 4.211 0 50 IIAA Cc1ccc2nc(-c3ccc(N4C(=O)C[C@H](N5C[C@H](C)O[C@@H](C)C5)C4=O)cc3)sc2c1 230462261 FARUWAZGYWCGTG-FTRWYGJKSA-N 435.549 4.013 0 50 IIAA CS(=O)(=O)c1cccc([C@H](NC(=O)c2ccccc2OCC2CC2)c2ccccc2)c1 443931750 ZNUFHNNSHXCYNK-XMMPIXPASA-N 435.545 4.398 0 50 IIAA CC1(C)CCc2nc(O)c(C(=O)N3CCC(c4n[nH]c(-c5ccccc5)n4)CC3)cc2C1 1319357343 DYTBRBSJGODPKD-UHFFFAOYSA-N 431.540 4.107 0 50 IIAA CNS(=O)(=O)c1cc(NC(=O)c2csc(-c3ccc(C(C)C)cc3)n2)ccc1OC 1875255173 XHXQJCJHOZCUMC-UHFFFAOYSA-N 445.566 4.103 0 50 IIAA O=C(Nc1cccc(COCC(F)(F)F)c1)N[C@@H]1CC(=O)N([C@H]2C[C@H]2c2ccccc2)C1 1875264552 RWYXWEOAZWVIIA-AABGKKOBSA-N 447.457 4.044 0 50 IIAA CS(=O)(=O)c1cnc(N2CCC[C@@H]2c2ccc(Br)c(F)c2)c(Cl)c1 2325828497 IQKRYXPRTLXVPS-OAHLLOKOSA-N 433.730 4.382 0 50 IIAA O=C(c1ccccc1OC(F)(F)F)N1CCC[C@@]12CCCN(CCc1ccccc1)C2=O 2356155332 CLNKEWQTPPNNFH-HSZRJFAPSA-N 446.469 4.425 0 50 IIAA CCOC(=O)c1cc(C(=O)c2ccc(OC)cc2)n2cnc(-c3ccc(OC)cc3)cc12 633108 UYKVARKLMWYDSV-UHFFFAOYSA-N 430.460 4.426 0 50 IIAA COc1ccc(N(CC(=O)Nc2cccc(F)c2)S(=O)(=O)c2ccccc2)cc1Cl 1133671 BSKZUHKVEJIFHR-UHFFFAOYSA-N 448.903 4.322 0 50 IIAA COC(=O)c1ccc(NC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1 1783130 GPKUHMTWXLSUET-UHFFFAOYSA-N 441.336 4.452 0 50 IIAA COc1cc(NC(=O)c2ccc3c(c2)OCCO3)ccc1-c1cc2ccccc2oc1=O 2307446 SOHTXPNBHDGUJH-UHFFFAOYSA-N 429.428 4.492 0 50 IIAA CSc1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c1 3104958 BLRQNWWBTNYBMD-UHFFFAOYSA-N 430.526 4.382 0 50 IIAA COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccccc4C)cc3)CC2)cc1 9526227 VWVKMHWYNOHOIW-UHFFFAOYSA-N 429.520 4.218 0 50 IIAA Cc1cccc(N2C(=O)c3ccc(C(=O)Nc4cccc(C(=O)O)c4C)cc3C2=O)c1C 9720831 ZXMMREUCOWGOCF-UHFFFAOYSA-N 428.444 4.363 0 50 IIAA CCOC(=O)[C@]1(Cc2ccccc2C)CCCN(C(=O)c2cc(OC)cc(OC)c2)C1 12192067 NJCMXPDQMOIYGI-VWLOTQADSA-N 425.525 4.040 0 50 IIAA CC(=O)N1CCN(c2nc3ccc(C)cc3cc2CN(CCC2=CCCCC2)C(C)=O)CC1 15071887 KGPBUMRWTPHUAR-UHFFFAOYSA-N 448.611 4.451 0 50 IIAA in-vitro COC(=O)c1c(NC(=O)c2cnn3c(C(F)F)cc(C4CC4)nc23)sc2c1CCC2 20615754 ANIWHDBFZUMLBX-UHFFFAOYSA-N 432.452 4.133 0 50 IIAA COC(=O)c1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2cccs2)N2NC=NC2=N3)cc1 25783937 KKZSZBBAUXEDID-VXKWHMMOSA-N 442.500 4.339 0 50 IIAA CC[C@@H]1CCc2c(sc(NC(=O)[C@H]3C4CCC(CC4)[C@H]3C(=O)O)c2C(=O)NC2CC2)C1 239030910 COGSIPNZUBGEDC-AQCOTGTMSA-N 444.597 4.231 0 50 IIAA O=C(c1ccccc1-c1ccc(F)cc1)N1CC[C@H](O)[C@@](CO)(Cc2ccc(F)cc2)C1 1857717204 NKNLFTBHUGXIGK-AHWVRZQESA-N 437.486 4.060 0 50 IIAA COCCOc1cccc(NC(=O)[C@@H]2C[C@H](c3ccccc3)CN2C(=O)OC(C)(C)C)c1 1875315250 MQCCPVJWLLNVHR-UGKGYDQZSA-N 440.540 4.444 0 50 IIAA Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2Sc2ccccc2)cc1 640179 WIFUXIKQIOXSOD-UHFFFAOYSA-N 426.563 4.405 0 50 IIAA O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NC1CCCC1 1143701 APDJQFKCNLQVMK-UHFFFAOYSA-N 441.380 4.243 0 50 IIAA CCCCOC[C@@H]1C[C@@]2(C[C@@](C)(c3csc(Nc4ccccc4)n3)OC2=O)C(=O)O1 2101798 LKTAAXAVMICVEO-WQTXXOFMSA-N 430.526 4.167 0 50 IIAA biogenic O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)NCCC1=CCCCC1 2879269 DCJGYCHQCKLJCY-UHFFFAOYSA-N 432.517 4.012 0 50 IIAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)c2c(C)noc2C)O3)c1 12129566 OLXQZZIQDGNZMR-QGZVFWFLSA-N 442.899 4.363 0 50 IIAA O=C(CC[C@@H]1CCCN(Cc2ccc(OCCO)cc2)C1)NCc1ccccc1Cl 12372934 BFVYXCFFXCZCCD-IBGZPJMESA-N 430.976 4.020 0 50 IIAA Cc1ccc(C(=O)N(CCN(C)C)C[C@H]2CCCN(Cc3ccccc3F)C2)cc1C 12711765 BOEYOXIHYMPAFX-QFIPXVFZSA-N 425.592 4.359 0 50 IIAA C[C@H]1CCCN(Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)N2CCCC2)C1 14969731 HIHWBVSTWFUZIB-IBGZPJMESA-N 436.552 4.315 0 50 IIAA COc1ccc2cc(C(=O)N3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)c(=O)oc2c1 19645644 VJRIMVAEMMNBNH-UHFFFAOYSA-N 447.318 4.066 0 50 IIAA CCc1ccc(CN(C)Cc2cnc(S(=O)(=O)C3CCCCCC3)n2CCOC)cc1 55133336 UWWKDSKWJFVUNB-UHFFFAOYSA-N 447.645 4.220 0 50 IIAA O=C(N[C@H]1CCCN(c2cc(-c3ccccc3)n[nH]2)C1)c1ccc(Br)cc1 169753291 NHXSMJZKEGAIOC-SFHVURJKSA-N 425.330 4.238 0 50 IIAA COc1ccc(-c2nc(-c3nnn4c3CO[C@@H](c3ccccc3Cl)C4)no2)cc1F 169781403 GUWKKPLOPACKEW-QGZVFWFLSA-N 427.823 4.068 0 50 IIAA CCCCOc1ccc(-c2nnc(CN3C[C@H]4CN(C(=O)OC(C)(C)C)C[C@H]4C3)o2)cc1 225472014 MPLVYMRPBOSQSG-KDURUIRLSA-N 442.560 4.214 0 50 IIAA Cc1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1Cl 239425672 UZFWYYBJRMHIEX-ZBWQPJPKSA-N 436.939 4.229 0 50 IIAA aggregator COc1ccc2c(c1)c(C(=O)N[C@@H]1COC[C@H]1Cc1ccnc3ccccc13)c(C)n2C 1529158366 ATJBQYZDMIWLAN-WZONZLPQSA-N 429.520 4.031 0 50 IIAA COc1ccccc1-c1ccc(OCc2nnnn2-c2ccccc2Br)nc1 1875338755 KOBDBPRORMUSDU-UHFFFAOYSA-N 438.285 4.074 0 50 IIAA Cc1noc2nc(-c3cccc(Cl)c3)cc(C(=O)Nc3ccc(-c4nn[nH]n4)cc3)c12 2325720754 SRSXMWZATRBZMD-UHFFFAOYSA-N 431.843 4.284 0 50 IIAA O=C(OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1Cl)c1ccccc1 848941 OUKPYZZDQYKTEV-UHFFFAOYSA-N 440.908 4.153 0 50 IIAA COc1ccc2[nH]c(C)c(CCNC(=O)[C@H]3CCCC[C@H]3C(=O)OCC(F)(F)F)c2c1 1423642 ZUXLEFNPFXHKRL-DLBZAZTESA-N 440.462 4.056 0 50 IIAA biogenic,in-vitro CCc1cc(C(=O)NC[C@@H]2Cc3cc(C)cc(-c4cc(C(C)=O)ccc4F)c3O2)n(C)n1 12027845 RQASEDXMIZNJHU-IBGZPJMESA-N 435.499 4.033 0 50 IIAA O=C(c1ccc(N2CCC(NCc3cccnc3)CC2)cc1)N1CCc2ccccc2C1 12152085 ZYAGBWVZCIZUHU-UHFFFAOYSA-N 426.564 4.039 0 50 IIAA COCC(=O)Nc1cc(C(=O)N(C)Cc2ccsc2)cc2nc(-c3ccccc3)n(C)c12 12244575 WDKKVFUDBLGLCT-UHFFFAOYSA-N 448.548 4.159 0 50 IIAA CN(C[C@H]1CCCCN1C)C(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1 12315578 BULBOBKHERWKQW-LJQANCHMSA-N 430.980 4.068 0 50 IIAA COc1ccc(S(=O)(=O)Nc2ccccc2C(C)C)cc1I 12383096 PDSFCYAUOTYKCO-UHFFFAOYSA-N 431.295 4.224 0 50 IIAA O=C(Nc1ccnn1C1CCN(Cc2cccn2-c2ccccn2)CC1)c1cccc(F)c1 12436244 PRPOKTBBIGITKV-UHFFFAOYSA-N 444.514 4.297 0 50 IIAA OCCN(Cc1ccccc1)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2 12579846 VCNUXPNJNVRMKM-UHFFFAOYSA-N 441.531 4.322 0 50 IIAA COc1cc(NC(=S)NC(=O)c2ccccc2F)ccc1NC(=O)c1cccs1 13152810 HVJFGURIZZJNFK-UHFFFAOYSA-N 429.498 4.275 0 50 IIAA CSc1ccc2cc(CNCc3ccc4c(c3)OCO4)c(=O)n(Cc3ccccn3)c2c1 15000748 SYKKFRINZIUABF-UHFFFAOYSA-N 445.544 4.185 0 50 IIAA CCN(CC)CCOC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(C)cc2)cc1 23634612 FGHPPDDJULEBQJ-XNTDXEJSSA-N 439.581 4.020 0 50 IIAA CCC(=O)OC1(c2ccccc2)CCN(CC[C@H]2CN(Cc3ccccc3)C(=O)O2)CC1 71769272 ORNVVZWQMWJHLG-QHCPKHFHSA-N 436.552 4.342 0 50 IIAA CC[C@@H](CNC(=O)Nc1ccc(NC(=O)NC[C@H]2CCCO2)cc1)Oc1ccccc1F 483637624 HXVJGZTVJUAMQY-RBUKOAKNSA-N 444.507 4.105 0 50 IIAA CC(C)=CC[C@]1(C(=O)NCc2cccnc2)C[C@H]2CC[C@@H]1N2C(=O)C1Cc2ccccc2C1 1704302665 AFVYYAMEHLYUKN-QQNWGBJXSA-N 443.591 4.219 0 50 IIAA O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N1CCCC1 857812 RMUYKJKWLJZMIP-UHFFFAOYSA-N 446.878 4.177 0 50 IIAA CCc1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1 1072814 MNGHSDCFLPMISY-UHFFFAOYSA-N 442.512 4.231 0 50 IIAA CC[C@H](C)OC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccccc2)sc2c1CCCC2 2731555 UGQFONIARHCWGQ-HNNXBMFYSA-N 449.594 4.385 0 50 IIAA CCOC(=O)CC[C@H](C)c1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1 13943014 SJMJOSGSLFDXDX-KRWDZBQOSA-N 428.554 4.136 0 50 IIAA COc1ccc(Cn2nc(C(=O)NC3CCCC3)c3c2CCN(Cc2ccc(C)o2)C3)cc1 14536586 VJLBDJOOIZRPTR-UHFFFAOYSA-N 448.567 4.072 0 50 IIAA 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 64858137 OTZRAYGBFWZKMX-DNIWNLBUSA-N 439.618 4.311 0 50 IIAA in-vitro Cc1nn(-c2ccc(N3CCCC3)nn2)c2c1[C@@H](c1ccc(C(F)(F)F)cc1)CC(=O)N2 65365213 JEDGDFOPYPZGJR-MRXNPFEDSA-N 442.445 4.064 0 50 IIAA C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1NC(=O)c1cccc(CSc2nccn2C)c1 170601393 FBCQVUBJENOWBJ-QFBILLFUSA-N 444.601 4.088 0 50 IIAA CCCC(=O)N1CCC[C@@H](C(=O)Nc2nc3cc(F)c(Br)cc3s2)C1 170611534 KZUUPYOOMOBXMN-SNVBAGLBSA-N 428.327 4.175 0 50 IIAA C[C@@H](NC(=O)N[C@H]1Cc2cccc(O)c2C1)c1cccc(NC(=O)Cc2ccccc2F)c1 428764391 YRSDOZKRWFNXBA-IERDGZPVSA-N 447.510 4.240 0 50 IIAA CC[C@H](NC(=O)CSc1nncn1-c1ccc(C(C)C)cc1)c1c(C)nn(C)c1C 464411192 LOEYRHMOGNLXTE-IBGZPJMESA-N 426.590 4.101 0 50 IIAA Cc1ccc(C(=O)N2CCc3nc[nH]c3[C@@H]2c2cccnc2)cc1NC(=O)C1CCCC1 952969999 CAEKGXAKXUWMQL-QHCPKHFHSA-N 429.524 4.030 0 50 IIAA O=C(N[C@@H]1COc2c(F)cc(F)cc2C1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 1337441076 FBWJLQJZRPUBJR-SIKLNZKXSA-N 435.426 4.153 0 50 IIAA CC1(C)C[C@H](NC(=O)N2CCC(O)(Cc3ccccc3F)CC2)c2ccc(F)cc2O1 1339392057 DYHSCJWZOXZSDT-FQEVSTJZSA-N 430.495 4.346 0 50 IIAA NC(=O)c1ccc(CN(Cc2c[nH]nc2-c2ccc(Br)s2)C2CC2)c(F)c1 1462285715 PAVMDKQSFUDBNU-UHFFFAOYSA-N 449.349 4.303 0 50 IIAA CC(C)[C@@H](C(=O)N1C[C@H](C)Oc2ccc(C(F)(F)F)cc21)N1Cc2ccccc2C1=O 1875354739 NMHXQPSLDLFPRY-XOBRGWDASA-N 432.442 4.500 0 50 IIAA Cc1c(C(=O)N2CCC[C@@H](NC(=O)C34C[C@@H]5CC(C[C@H](C5)C3)O4)C2)oc2c(C)cccc12 2325827464 GVDSSTDQOBZTPS-XIKDMFEPSA-N 436.552 4.118 0 50 IIAA O=C(O)c1ccccc1CS(=O)(=O)N[C@H](c1ccc(F)cc1)c1ccccc1Cl 2325876432 VKPAESWGXOUGEH-HXUWFJFHSA-N 433.888 4.386 0 50 IIAA O=C(N[C@H]1CCOC1)c1cccc(-c2ccc3[nH]c(O)c(-c4cccs4)c(=O)c3c2)c1 2356136595 AQYYOJBFQVVAEN-KRWDZBQOSA-N 432.501 4.148 0 50 IIAA COc1ccc(CCN2C(=O)O[C@@H](c3ccc(OC)cc3)[C@]2(O)c2ccc(OC)cc2)cc1 1427216 BMGZPSGFNQOESX-AZGAKELHSA-N 449.503 4.294 0 50 IIAA O=C(Nc1ccc(Oc2cccnc2)cc1)[C@@H]1CCCCN1Cc1cccc2nonc12 11843851 MYJZBKACISWWAP-QFIPXVFZSA-N 429.480 4.403 0 50 IIAA CN(C)CCNC(=O)c1ccc(OC2CCN([C@H]3CCCC(C)(C)C3)CC2)c(Cl)c1 12573884 GQDCJFXJLGQVQY-IBGZPJMESA-N 436.040 4.443 0 50 IIAA COc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(c3nc(C)c4ccc(OC)cc4n3)C2)cc1 14885271 HUIJDFCATIQMSH-APWZRJJASA-N 434.540 4.049 0 50 IIAA CCOC(=O)[C@]1(Cc2cccc(Cl)c2)CCCN(C(=O)CCc2scnc2C)C1 15079535 AJIIAZIPCXVQKP-QFIPXVFZSA-N 434.989 4.452 0 50 IIAA CCOC(=O)[C@@H]1C(=O)OC(C)(C)[C@@H]1[C@H](C(=O)c1ccc(Br)cc1)C(C)C 15320948 JKYWIBVRPSOIRT-BZUAXINKSA-N 425.319 4.035 0 50 IIAA CC(=O)Nc1cc(-c2ccc(=O)n([C@H](C)C(=O)Nc3ccc(C)c(Cl)c3)n2)ccc1C 16652610 PXXUKNNOBOKVQU-OAHLLOKOSA-N 438.915 4.339 0 50 IIAA CC(=O)O[C@H](C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1 19808277 FEVCCASQPMYOGA-SANMLTNESA-N 428.532 4.225 0 50 IIAA COc1ccccc1NC(=O)N1CCN(c2cc(Nc3ccc(C)cc3)nc(C)n2)CC1 21795350 KIPXEWXUTFQKHR-UHFFFAOYSA-N 432.528 4.200 0 50 IIAA O=C(c1nc2sccn2c1CN1CCC[C@@H](OCc2ccccc2)C1)N1CCCCC1 55152968 DOAKDXDAZRZUGQ-HXUWFJFHSA-N 438.597 4.203 0 50 IIAA Cc1cccc(-n2cc(CN3CCN(c4ncccn4)CC3)c(-c3cccc(F)c3)n2)c1 55245406 RTANMXKQFQNBLY-UHFFFAOYSA-N 428.515 4.099 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c2cc(C)cc(C)c2)cc1 101670485 ZSAMYWLZSWVRAM-JTAQYXEDSA-N 426.582 4.112 0 50 IIAA Cc1ccc(CC(=O)OCc2nc3ncc(Br)cc3[nH]2)cc1Br 170603320 MGBFOEKCCBJFNR-UHFFFAOYSA-N 439.107 4.077 0 50 IIAA O=C(N[C@H]1CCSc2ccc(F)cc21)N1CCCN(C(=O)Oc2ccccc2)CC1 170626535 VCCZHABVWFBWFG-IBGZPJMESA-N 429.517 4.279 0 50 IIAA CCOC(=O)c1nc(-c2cn(Cc3ncc(C(F)(F)F)cc3Cl)nn2)sc1C 261494910 RYQSBBLBJOBVSO-UHFFFAOYSA-N 431.827 4.002 0 50 IIAA O=C(c1nn(-c2ccccc2)cc1CCCO)N1CCn2c(cc3ccc(Cl)cc32)C1 1875265323 NEHCBUHCIBKNBE-UHFFFAOYSA-N 434.927 4.061 0 50 IIAA Cc1cccc(OC[C@@H](O)CNC(=O)Nc2ccc(OCc3cccnc3)c(Cl)c2)c1 2325711817 HZJDEEOLOAMDIH-IBGZPJMESA-N 441.915 4.184 0 50 IIAA C[C@H]1C[C@H]1CCNC(=O)c1cccnc1N1CCOc2c(Br)cccc2C1 2325825185 ICDQQQCYLVCDAF-LSDHHAIUSA-N 430.346 4.019 0 50 IIAA C[C@@H](C(=O)Nc1ccccc1F)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 784301 BNSUNPAHWTZUPL-INIZCTEOSA-N 428.485 4.411 0 50 IIAA O=C(Nc1ccc(Br)cc1)c1cccc(S(=O)(=O)NC2CCCCC2)c1 1196156 SQXPLOWHWURFPD-UHFFFAOYSA-N 437.359 4.312 0 50 IIAA CCCCc1nc(CN2CCC[C@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c[nH]1 12316758 OJTWEPVTVVWIKP-LJQANCHMSA-N 442.604 4.078 0 50 IIAA O=C1CCCN1c1ccc(S(=O)(=O)NCCc2ccc3oc4ccccc4c3c2)cc1 12360276 REDKEOXELOGWRO-UHFFFAOYSA-N 434.517 4.234 0 50 IIAA CC(=O)NC[C@H]1CCCN(C(=O)c2ccc3nc(Cc4cccc(Cl)c4)oc3c2)C1 14975968 WXZQTUBNCULIBB-QGZVFWFLSA-N 425.916 4.060 0 50 IIAA COc1cc(CN2CCC(n3c([C@@H]4CCCO4)nc4ccccc43)CC2)cc2c1OCO2 14997134 ILUVAYKQMLLSNM-NRFANRHFSA-N 435.524 4.462 0 50 IIAA O=C(NCc1cccnc1)c1cc2cc(C3(O)CCN(C[C@@H]4CC=CCC4)CC3)ccc2o1 15072427 YPMYYBNEPVYATH-HXUWFJFHSA-N 445.563 4.398 0 50 IIAA CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(c2cccc(C)c2C)CC1 15942749 HDYOLLFNSNDVMT-UHFFFAOYSA-N 439.581 4.340 0 50 IIAA O=S(=O)(c1ccc2ccccc2c1)N1CCN(Cc2ccc(Br)cc2)CC1 19851897 CNMURJWVOQVSPP-UHFFFAOYSA-N 445.382 4.109 0 50 IIAA CC(=O)Nc1ccc(Nc2nc3nonc3nc2Nc2cccc(Br)c2)cc1 22339886 LZXLIIJZRCSFOK-UHFFFAOYSA-N 440.261 4.221 0 50 IIAA COC(=O)[C@]1(C)CCC[C@]2(C)c3cc(OC)c(CC(=S)N4CCOCC4)cc3CC[C@@H]21 101362278 HWSTUAPZICADRB-FTBPSBKWSA-N 445.625 4.081 0 50 IIAA O=C(NCc1ccccc1Br)c1nnn(Cc2ccccc2)c1-c1ccncc1 206647155 JXIILPCBOXRUCU-UHFFFAOYSA-N 448.324 4.081 0 50 IIAA COc1ccc(NC(=O)[C@](C)(O)c2ccccc2C(F)(F)F)cc1N1CCCCC1=O 253405760 QEORRGLHVQXGRB-OAQYLSRUSA-N 436.430 4.077 0 50 IIAA COc1c(C)cnc(CN2CCC(N(C)C(=O)Cc3ccc(Cl)c(F)c3)CC2)c1C 468291772 NNWXHOVXNOKGEY-UHFFFAOYSA-N 433.955 4.165 0 50 IIAA O=C(NS(=O)(=O)[C@@H]1CCCc2ccccc21)[C@@H]1C[C@H]1c1ccc(Br)cc1 2325820003 XNJFKCRVSAWFLG-IPMKNSEASA-N 434.355 4.076 0 50 IIAA CCOC(=O)C1(CC(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)CCOCC1 2325820165 CTCJUNSMIKISTK-UHFFFAOYSA-N 428.356 4.325 0 50 IIAA COc1cc(F)c(F)cc1-n1nc(C[C@@H]2C[C@H]3CC[C@H]2C3)nc1-c1nnn2ccccc12 2325839978 KWBVIIMOLQBKBD-KKUMJFAQSA-N 436.466 4.243 0 50 IIAA Cc1ccc(CN2CCN(c3noc(-c4ccc(Cl)cc4)c3C(=O)O)CC2=O)cc1C 2356156901 WASSIFCLWUWLMV-UHFFFAOYSA-N 439.899 4.159 0 50 IIAA O=C(Nc1ccc(S(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1)c1ccco1 793740 UEAWXNCIRZHEPX-UHFFFAOYSA-N 436.445 4.210 0 50 IIAA CC1CCN(C(=O)Cn2cc(C(=O)C(F)(F)F)c3cc(Br)ccc32)CC1 2478146 KTNWMZUOLAMKHO-UHFFFAOYSA-N 431.252 4.407 0 50 IIAA CCn1ccnc1CNC(=O)c1ccc(OC2CCN(CC(C)(C)C)CC2)c(Cl)c1 11934635 HAKDRTXQKRWLCD-UHFFFAOYSA-N 432.996 4.376 0 50 IIAA O=C(c1cn(Cc2cccc(Cl)c2)nn1)N1CCC[C@@H](COc2cccc(F)c2)C1 12055167 FOULDIDBNOERLH-QGZVFWFLSA-N 428.895 4.050 0 50 IIAA Cc1cc(C)n(CC(=O)NC[C@H]2Cc3cccc(-c4ccccc4C(F)(F)F)c3O2)n1 12126297 JNOIGPXGZWDXGK-QGZVFWFLSA-N 429.442 4.306 0 50 IIAA CCc1ccc(CN2CCC(Oc3ccc(C(=O)NCCN(C)C)cc3Cl)CC2)cc1 12715972 BYCBJXQJEQAIEG-UHFFFAOYSA-N 444.019 4.237 0 50 IIAA COC(=O)c1c(NC(C)=O)c2cc(N[C@@H](C)Cc3cccc(C(F)(F)F)c3)cnc2n1C 14535098 SUOGIWSHUOJWGN-LBPRGKRZSA-N 448.445 4.380 0 50 IIAA Cc1nc(N2CCC(C(=O)N(C)[C@H](C)c3ccc4c(c3)OCCO4)CC2)nc2ccccc12 14992761 MEQBOCSZENJSNA-GOSISDBHSA-N 446.551 4.145 0 50 IIAA CC(C)(C)OC(=O)C[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 36914696 STBMKQNEFSJOCS-XMMPIXPASA-N 425.481 4.100 0 50 IIAA COc1ccc(-c2noc(CN(C)Cc3cccc(C(F)(F)F)c3)n2)c(OC)c1OC 55089120 CRZRRYKYWIUMDQ-UHFFFAOYSA-N 437.418 4.413 0 50 IIAA CCS(=O)(=O)Nc1cccc(N2CCC(N[C@@H](C)Cn3ccc4ccccc43)CC2)c1 55280878 BOUWMBBADMXVQI-IBGZPJMESA-N 440.613 4.050 0 50 IIAA CC(C)(C)c1nn(-c2ccccc2)cc1CNc1ccc(C(=O)N2CCC(O)CC2)cc1 170616123 CDGYFICSFOPCAI-UHFFFAOYSA-N 432.568 4.379 0 50 IIAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](OC(=O)CCN5CCOCC5)CC[C@@]43C)[C@@H]1CCC2=O 253500148 YABJRYQKQLPLQE-BQFZYXLFSA-N 429.601 4.152 0 50 IIAA biogenic C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@H]1C[C@@H]([C@@]1(O)C(=O)Nc3ccccc31)C2=O 253508259 ANRFRODGBYZULY-NFCNSUSZSA-N 437.580 4.025 0 50 IIAA COc1ccc(-c2n[nH]cc2CNc2nc(C)c(-c3ccn([C@H]4CCOC4)n3)s2)cc1 299778881 PBHZXYHCZFVKNP-KRWDZBQOSA-N 436.541 4.287 0 50 IIAA O=C(OCc1cc(-c2cccs2)on1)c1nnn(-c2ccccc2F)c1C(F)(F)F 726026959 NNKFYKAQLMLDIR-UHFFFAOYSA-N 438.362 4.499 0 50 IIAA CC(C)(C)OC(=O)N1CCC2(CC1)C[C@H]2CNC(=O)Nc1ccc2ccnc(O)c2c1 1875330059 KYZVGTGKZSUBFD-INIZCTEOSA-N 426.517 4.099 0 50 IIAA CC[C@@H]1CCO[C@@H]1C(=O)N1C[C@H](NC(=O)c2occc2CSc2ccccc2)C[C@H]1C 2325839540 XAKDGFBSFDXYJH-VRVBVOGLSA-N 442.581 4.106 0 50 IIAA COc1cc([C@@H](C)CC(=O)N[C@H](C(=O)O)c2csc(Br)c2)ccc1C 2325877076 IKCQSVMJZFTXKZ-GTNSWQLSSA-N 426.332 4.263 0 50 IIAA CCOC(=O)c1ccc(NC(=S)Nc2ncn(Cc3cccc(C(F)(F)F)c3)n2)cc1 1119334 XNEPEQQSPNYZKC-UHFFFAOYSA-N 449.458 4.331 0 50 IIAA CCOC(=O)CCc1c(C)c2ccc(OCC(=O)c3ccc(F)cc3)c(C)c2oc1=O 1130681 JYYHSKGSXDSOKE-UHFFFAOYSA-N 426.440 4.306 0 50 IIAA biogenic O=C(NCc1ccccc1)c1c(NC(=O)[C@@H]2COc3ccccc3O2)sc2c1CCCC2 1157055 OKMOUNPSIVNYPQ-FQEVSTJZSA-N 448.544 4.335 0 50 IIAA CS(=O)(=O)c1ncc(CN2CCC[C@H]2c2ccc(F)cc2)n1CCCc1ccccc1 11663541 KHLWKVKMWOSTNV-QHCPKHFHSA-N 441.572 4.396 0 50 IIAA COc1cc(C(=O)N[C@H](C)c2nccs2)ccc1OC1CCN(C2CCCC2)CC1 11843325 XAIUKJPEOYPXHD-MRXNPFEDSA-N 429.586 4.429 0 50 IIAA CN(Cc1cnn(C)c1)C(=O)c1ccc(OC2CCN(CC(C)(C)C)CC2)c(Cl)c1 11933850 HEULJCDJYVGXIA-UHFFFAOYSA-N 432.996 4.235 0 50 IIAA Cc1nc(CC(=O)N(Cc2cccc(OC[C@H]3CCOC3)c2)Cc2ccccn2)cs1 12155101 WQZJSLXCFLHBBR-FQEVSTJZSA-N 437.565 4.033 0 50 IIAA CCC(=O)N[C@H](c1nnc2n1CCN(Cc1cccc(Oc3ccccc3)c1)CC2)C(C)C 12183999 CEIUOCYOFCNLKQ-VWLOTQADSA-N 447.583 4.352 0 50 IIAA CC[C@@H](COC)NC(=O)c1sc2ncnc(NCCc3c[nH]c4ccccc34)c2c1C 12212585 BJYZOEUPGZWSTD-INIZCTEOSA-N 437.569 4.290 0 50 IIAA CC(C)COc1ccc(C(=O)N/C(=C\c2ccc(Cl)cc2)C(=O)N2CCOCC2)cc1 12382351 QVBOCOPEAYJKPH-JCMHNJIXSA-N 442.943 4.005 0 50 IIAA O=C(Nc1ccnn1C1CCN(Cc2cccc(-n3cccn3)c2)CC1)c1cccc(F)c1 12386276 QBSHNUBDKFUJED-UHFFFAOYSA-N 444.514 4.297 0 50 IIAA O=C(CCOc1ccccc1)Nc1ccnn1C1CCN(C(=O)CC2CCCCC2)CC1 12588685 DSLVTVVQOUDXAU-UHFFFAOYSA-N 438.572 4.425 0 50 IIAA COC(=O)c1sccc1NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 13736944 MLXVQRJRTRVWAX-UHFFFAOYSA-N 435.549 4.474 0 50 IIAA CCC(CC)CNc1cc(C(=O)Nc2cccc(SC)c2)cc(S(=O)(=O)NC)c1 14536087 PWUIEUMKTFVDEW-UHFFFAOYSA-N 435.615 4.417 0 50 IIAA CC(=O)Nc1ccc(-n2ccc3c(cnc4c(-c5ccc(F)cc5)c(C)nn43)c2=O)cc1 19821321 PFQURQNLKCQZHI-UHFFFAOYSA-N 427.439 4.106 0 50 IIAA CCOc1ccc([C@@H]2Cn3nnc(-c4nc(-c5ccccc5OCC)no4)c3CO2)cc1 169758415 NZAICSSKAVAXOK-FQEVSTJZSA-N 433.468 4.064 0 50 IIAA Cc1ccc(N2CCN(C(=O)c3cc4n(n3)C[C@@H](c3ccc(Cl)cc3)OC4)CC2)cc1 169759597 FFXKXAOXGXGHFK-QHCPKHFHSA-N 436.943 4.079 0 50 IIAA CO[C@H]1CCN(C(=O)CCCOc2ccc(Cl)cc2)[C@H](CNC(=O)OC(C)(C)C)C1 225570982 ABYALJYYJUYGSX-HKUYNNGSSA-N 440.968 4.030 0 50 IIAA Cc1c(C2CCCCC2)noc1NC(=O)CN1C(=O)COc2cc(Br)ccc21 241515577 OGHWMCOZUGVHJL-UHFFFAOYSA-N 448.317 4.157 0 50 IIAA Cc1ccc([C@@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2C(=O)c2cccs2)s1 241961347 URQAEGACZQTDDW-KRWDZBQOSA-N 445.591 4.481 0 50 IIAA COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1C[C@H]1c1ccc(Cl)cc1Cl 499635302 KYUJICVAWDDCGH-ABSDTBQOSA-N 431.319 4.479 0 50 IIAA C[C@H](c1ccccc1)[C@@H](NC(=O)N[C@@H]1CCC[C@H]1c1ccc(C(F)(F)F)cc1)C(N)=O 1875338787 LTRXNZQCUXDDKX-ZVEHZALQSA-N 433.474 4.298 0 50 IIAA O=C(N=[S@]1(=O)CCCN(C(=O)c2cscc2C(F)F)CC1)[C@H]1C[C@@H]1C1CCCC1 2332238799 MAZQXAPFCAHWTJ-WBHWENKQSA-N 444.569 4.353 0 50 IIAA CCOc1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1 857946 MMJMVOHBHZDQNP-UHFFFAOYSA-N 442.512 4.367 0 50 IIAA Cc1ccc(C(=O)Oc2ccccc2Br)cc1S(=O)(=O)N1CCCCC1 1097994 CEAVEIPQEQDOJP-UHFFFAOYSA-N 438.343 4.151 0 50 IIAA COc1ccc(-c2cc(=O)[nH]c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2)cc1 1150601 PRDUQEKSAJAHEK-UHFFFAOYSA-N 436.320 4.483 0 50 IIAA Cc1ccc(CNC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1 1174138 SFEBIHIIXKKKIZ-UHFFFAOYSA-N 442.968 4.469 0 50 IIAA CC1(C)Cc2c(sc3nc(Nc4ccccc4)n(NC(=O)c4ccccc4)c(=O)c23)CO1 2373171 UJKCEGUDRXZMTJ-UHFFFAOYSA-N 446.532 4.437 0 50 IIAA CCn1cc(Cl)c(C(=O)Nn2c(C)nc3sc4c(c3c2=O)CC[C@H](C(C)(C)C)C4)n1 2778683 HKWISYHBZYZGHI-LBPRGKRZSA-N 447.992 4.171 0 50 IIAA O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc2c(c1)OCO2 2859485 PCQGIGRHAZLIBV-UHFFFAOYSA-N 437.443 4.161 0 50 IIAA CN(C)S(=O)(=O)c1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1 2862388 KVRIFVXEOSUJFN-UHFFFAOYSA-N 431.341 4.041 0 50 IIAA COc1ccccc1C(=O)N[C@H](NC(=S)Nc1cccc(C)c1)C(Cl)(Cl)Cl 3051739 DSWROQMTWPQDIC-MRXNPFEDSA-N 446.787 4.416 0 50 IIAA Cc1cnc(SCc2ccccn2)nc1[C@H]1CCCN(C(=O)COc2ccccc2)C1 12509610 BNCRPRASWFQBQY-IBGZPJMESA-N 434.565 4.257 0 50 IIAA O=C(NC[C@@H]1CCCO1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2 12850677 RQFZLFHJMVVECP-LZWOXQAQSA-N 428.842 4.106 0 50 IIAA COc1ccccc1CN1CCC2(CC[C@@H](CNC(=O)CCCc3cccs3)O2)CC1 14989674 BTHAIWRAYPYAGU-NRFANRHFSA-N 442.625 4.409 0 50 IIAA Cc1ccc([C@@H]2SC[C@H]3C(=O)N(c4cnn(Cc5ccccc5F)c4)C(=S)N23)cc1 20607403 PVTUKFQWJXJMLM-FPOVZHCZSA-N 438.553 4.127 0 50 IIAA C[C@@H]1CN(CC(=O)NCC[C@]2(c3ccccc3)CCOC(C)(C)C2)Cc2ccccc2O1 39355437 QXEYARJVJMPDTK-ZBLYBZFDSA-N 436.596 4.303 0 50 IIAA O=C1[C@H]2[C@H]3C[C@H]([C@H]2C(=O)N1c1ccccc1)[C@H]1ON=C(c2ccc(Cl)cc2Cl)[C@@H]31 247715198 MQPYUIPCUCPDST-CQVWINELSA-N 427.287 4.168 0 50 IIAA COC[C@@H]1CCCN(Cc2ccc3c(c2)CN(Cc2cccn2-c2ccccn2)CCO3)C1 299793412 JHCIKJSAYLWIQI-HSZRJFAPSA-N 446.595 4.125 0 50 IIAA Cc1nc(-c2cccc(C(F)(F)F)c2)[nH]c1C(=O)Nc1ccc2c(c1)N(C(N)=O)CC2 428046929 HOXOWRJIOBYWRW-UHFFFAOYSA-N 429.402 4.097 0 50 IIAA Cc1cnc(N2CCN(C(=O)c3cccc4c(=O)c(C)c(-c5ccccc5)oc34)CC2)s1 735814121 HSHQPMSDKXGBOZ-UHFFFAOYSA-N 445.544 4.496 0 50 IIAA CC1(C)Cc2cc(NC(=O)c3cnn(-c4ccc(Cl)nn4)c3C(F)(F)F)ccc2O1 759487700 UOQYPLCGTAGNSJ-UHFFFAOYSA-N 437.809 4.300 0 50 IIAA Cc1noc(C)c1-c1cs/c(=N\c2ccc3c(c2)OCO3)n1[C@@H](C)CO[C@H]1CCOC1 1875262031 YXLAOHLDLFWSPD-UGBXIQHUSA-N 443.525 4.149 0 50 IIAA CC(C)C[C@@H]1C[C@H]1C(=O)N1CCC([S@@](C)(=O)=NC(=O)Cc2cccc(Cl)c2)CC1 1875392754 RQBUKUHSYFOBMN-IOPIDLMNSA-N 439.021 4.180 0 50 IIAA CCOc1cccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)c1 999482 IQOMXFXXKCCRPH-UHFFFAOYSA-N 439.519 4.053 0 50 IIAA COC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OC)C1c1ccc(SC)cc1 1144222 WVRDDFRICJQGPB-UHFFFAOYSA-N 439.533 4.130 0 50 IIAA Cc1ccc(CN(CC(=O)Nc2ccc(F)cc2F)S(=O)(=O)c2ccccc2)cc1 1160980 JHKPIUVLQPZYKF-UHFFFAOYSA-N 430.476 4.103 0 50 IIAA CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)CCSc3ccccc3)cc2)s1 1770507 YDPOLFBPELUBIO-UHFFFAOYSA-N 448.595 4.022 0 50 IIAA Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 2736010 HRFCHFCONBQLKV-UHFFFAOYSA-N 439.537 4.467 0 50 IIAA COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)c1 2875393 LFLBYOCJUCGFIU-UHFFFAOYSA-N 436.493 4.275 0 50 IIAA O=C(NCCCn1ccnc1)c1cc(-c2cccnc2)nc2ccc(Br)cc12 6999428 WIRXBKRBXVFRMM-UHFFFAOYSA-N 436.313 4.076 0 50 IIAA COC(=O)[C@H]1CC(=O)N(C23CC4CC(CC(C4)C2)C3)[C@H]1c1ccc(Br)cc1 8452328 VHYAFUXHXVNYCL-DAOSXZBRSA-N 432.358 4.481 0 50 IIAA CCOc1ccc2nc(N3C[C@H](C(=O)OCc4ccccc4Cl)CC3=O)sc2c1 9591731 WGSLNUCODZSELU-CQSZACIVSA-N 430.913 4.445 0 50 IIAA O=C1N[C@@H](CC2CCCCC2)C(=O)N2C[C@@H](NCc3sc4ccccc4c3Cl)C[C@@H]12 14732255 HAAVQJLYSPBXMF-SZMVWBNQSA-N 446.016 4.083 0 50 IIAA COc1ccc(CCN[C@H]2CCCN(c3nc(C)c4cc(F)ccc4n3)CC2)cc1OC 14986508 LVFDFIKBIIWYHN-FQEVSTJZSA-N 438.547 4.286 0 50 IIAA COCCNC(=O)c1ccc(OC)cc1OC1CCN(C/C(C)=C/c2ccccc2)CC1 15063338 KXZZMVIVBNVMIH-LVZFUZTISA-N 438.568 4.018 0 50 IIAA Cc1ccccc1CN1CCC(CN(C[C@@H]2CCCO2)C(=O)Cc2c(C)noc2C)CC1 15074287 BAXOBHCZGMRCHK-DEOSSOPVSA-N 439.600 4.062 0 50 IIAA CCOC(=O)N1CCN(C(=O)c2ccccc2C(=O)c2ccc(-c3ccccc3)cc2)CC1 16447402 ONXLPRDSVRTZQS-UHFFFAOYSA-N 442.515 4.499 0 50 IIAA COC(=O)c1c(NC(=S)N2CCN(c3cccc(O)c3)CC2)sc2c1CCCCC2 19643946 ZMYABACVYDZRRC-UHFFFAOYSA-N 445.610 4.028 0 50 IIAA O=C(NC[C@@H]1CCCN(Cc2nc(-c3ccccc3)no2)C1)c1cccc(C(F)(F)F)c1 23310323 HOMDMBXAVGQCMQ-INIZCTEOSA-N 444.457 4.397 0 50 IIAA CCCCn1cnc2sc3c(c2c1=O)CC[C@H](N1CCC(N2CCCCC2)CC1)C3 23311842 OIAPNEBFXWIHEQ-IBGZPJMESA-N 428.646 4.066 0 50 IIAA CCCCn1cnc2sc3c(c2c1=O)CC[C@@H](N1CCC(N2CCCCC2)CC1)C3 23311846 OIAPNEBFXWIHEQ-LJQANCHMSA-N 428.646 4.066 0 50 IIAA O=C(CCc1ccccc1Cl)N1CCC[C@@H](N2CCN(c3ccccc3F)CC2)C1 55576330 AAKUBMRUQXQRMN-HXUWFJFHSA-N 429.967 4.225 0 50 IIAA Cc1ccc(Nc2ccc(N3CCN(C(=O)Nc4ccc(F)c(Cl)c4)CC3)nn2)nc1 72434189 SJNDHTWCQYJBPT-UHFFFAOYSA-N 441.898 4.070 0 50 IIAA CCOc1ccc2nc(S[C@H]3CC(=O)N(c4ccc(OC)cc4OC)C3=O)sc2c1 100115021 PJOGMVUREHRULP-SFHVURJKSA-N 444.534 4.136 0 50 IIAA COc1ccc(-c2nnc(SCCN3CCO[C@@H](C)C3)n2CCc2ccccc2)cc1 170605469 YAWWQXHJEFTFAP-IBGZPJMESA-N 438.597 4.009 0 50 IIAA CCc1nc2ccc(Cl)cn2c1C(=O)N1CCO[C@@H](c2cccc(OC(F)F)c2)C1 462274293 SYEPXMAYBVWKKJ-QGZVFWFLSA-N 435.858 4.365 0 50 IIAA Cn1c(-c2nnc(O)c3ccccc23)nnc1N1CC[C@H](c2ccc(C(F)(F)F)cc2)C1 800728616 WUVRLGWMXBJFBK-AWEZNQCLSA-N 440.429 4.144 0 50 IIAA Cc1cncc(C(=O)N2CC([C@@H]3CCCCN(C(=O)c4cc5c(F)cccc5[nH]4)C3)C2)c1 1875360896 NGJGMYXUSQFSRB-QGZVFWFLSA-N 434.515 4.025 0 50 IIAA CN(c1ncnn2c(Br)ccc12)C1CCN(Cc2ccc(Cl)cc2)CC1 1875381437 VCWAGZQFFNANBV-UHFFFAOYSA-N 434.769 4.246 0 50 IIAA c1ccc(-c2csc3nc(CN4CCCCC4)nc(NCCCn4ccnn4)c23)cc1 2325732649 JUQIJYJOZOHORT-UHFFFAOYSA-N 433.585 4.438 0 50 IIAA CC[C@@H](C)n1ncc(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)[C@@]2(C)C[C@@H]2c2ccccc2)c1C1CC1 2325828800 RKAAWMNAOMLDKP-JADKBFRBSA-N 446.595 4.351 0 50 IIAA C[C@@H]1CCCC[C@@H]1C(=O)N1CCC([S@@](C)(=O)=NC(=O)c2cccc3ccncc23)CC1 2332238978 SGUHAAGDRNZHNR-VISVZJTESA-N 441.597 4.290 0 50 IIAA O=C(CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1)Nc1nccs1 706603 QLSLGGDKPDUXJA-UHFFFAOYSA-N 432.534 4.215 0 50 IIAA C[C@@H]1SC(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)n2)=NC1=O 1064009 FGQCHXLNEWPLGY-AWEZNQCLSA-N 434.546 4.037 0 50 IIAA Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1 1064749 CBKJMKHIXUWAMJ-LBPRGKRZSA-N 434.867 4.460 0 50 IIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)c2ccc(Cl)cc2)cc1 1151369 XWMUNXONLWFFIT-UHFFFAOYSA-N 448.903 4.322 0 50 IIAA COc1ccc(OCCCC(=O)Nc2ccc(I)cc2C)cc1 1778293 PMUZQCCYDINRBF-UHFFFAOYSA-N 425.266 4.406 0 50 IIAA CC(C)(C)OC(=O)N[C@H](CCC(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21 2569783 KSYVYHUPZNONJS-HXUWFJFHSA-N 425.481 4.100 0 50 IIAA in-vitro CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2cccc(OC)c2OC)CC1 12478113 NZZYIRXZGXNWJR-UHFFFAOYSA-N 427.541 4.100 0 50 IIAA CCCCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(CCc2ccccc2)C1 14748285 NXILHCWEOMMKEC-LOSJGSFVSA-N 447.623 4.211 0 50 IIAA COc1ccc2c(C)nc(N3CCC(C(=O)N[C@H]4CCCc5ccccc54)CC3)nc2c1 14879073 XAUOLTDBLLDPSR-QHCPKHFHSA-N 430.552 4.357 0 50 IIAA Cc1cccc(-n2ncc3c2CCC[C@H]3NC(=O)c2ccc(N3CCOCC3)cc2)c1C 15073134 VNTFTMOQDDDETP-HSZRJFAPSA-N 430.552 4.133 0 50 IIAA O=C(Nc1ccccc1F)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 16488258 ANGXUHUCBPZCHE-LBPRGKRZSA-N 431.316 4.172 0 50 IIAA Cc1ccc(Cl)cc1N(CC(=O)N[C@@H]1C[C@H]2CC[C@H]1C2)S(=O)(=O)c1ccccc1 101864029 CLZWULPKOWQEBM-ABSDTBQOSA-N 432.973 4.149 0 50 IIAA C[C@@H](CN1CCO[C@@H](c2nccs2)C1)C(=O)c1ccccc1NC(=O)OC(C)(C)C 240465887 GBCXJLBAJTWJGL-MAUKXSAKSA-N 431.558 4.382 0 50 IIAA COc1cc(C2=N/C(=C/C3=Cc4cc(Cl)ccc4OC3)C(=O)O2)cc(OC)c1OC 824586813 LEKFWBSCPNYBEL-FRKPEAEDSA-N 427.840 4.029 0 50 IIAA O=C(Cc1ccc(F)cc1Cl)N1[C@H]2CC[C@@H]1C[C@]2(Cc1ccccc1)C(=O)NC1CC1 1704328364 ZISXLXQKKSGNNB-KJWPAHLWSA-N 440.946 4.293 0 50 IIAA Cc1ccc2c(c1)[C@H]1NC(=O)N(Cc3cccs3)[C@@]3(CCN(CC(F)(F)F)C[C@H]13)O2 1776006184 RYULTXVENNYQNJ-POAQFYNOSA-N 437.487 4.296 0 50 IIAA CC[C@@H](c1ccccc1OC)N(C)C(=O)c1cnn(-c2cccc(Br)c2)n1 1875337435 ZVCYEKZQDYRAHO-SFHVURJKSA-N 429.318 4.262 0 50 IIAA Cc1cccc(-c2nc(NC(=O)c3ccc(C)c(NC(=O)Nc4ccccc4)c3)n[nH]2)n1 2325736009 CBQCUBGYNKWHEB-UHFFFAOYSA-N 427.468 4.380 0 50 IIAA O=C(C[C@@H]1C(=O)N(Cc2ccccc2)C(=S)N1Cc1ccccc1)Nc1ccccc1 1185485 UGNVLCRLCDBLKF-JOCHJYFZSA-N 429.545 4.213 0 50 IIAA COc1ccc(N(CC(=O)Nc2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 1194124 LSFHPEVLTSLYCE-UHFFFAOYSA-N 438.549 4.454 0 50 IIAA Oc1ccccc1-c1nn(CNc2ccc(I)cc2)c(=S)o1 1233494 KDUWVOXMMYCQFM-UHFFFAOYSA-N 425.251 4.252 0 50 IIAA CCCOc1ccc(-c2csc3ncn(CC(=O)NCc4ccccc4)c(=O)c23)cc1 1911988 PLIREMAALSCLTF-UHFFFAOYSA-N 433.533 4.230 0 50 IIAA Cc1ccc(NC(=S)NC(=O)c2ccccc2I)cc1Cl 2979625 DHEUZKPDUACRMG-UHFFFAOYSA-N 430.698 4.380 0 50 IIAA CCOc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C(C)=O)(c5ccccc54)[C@@H]3C2=O)cc1 9546636 KWTVZVHIEDZXNN-IOXNAGQWSA-N 437.495 4.225 0 50 IIAA biogenic Cc1nn(C)c(C)c1CCC(=O)N1CCC[C@H](C(=O)c2ccc3c4c(cccc24)CC3)C1 11770422 PZWNBPVXARTGGI-NRFANRHFSA-N 429.564 4.343 0 50 IIAA CCOC(=O)N1CCC(N2CCC[C@@H](CNC(=O)c3ccc(-c4ccccc4)cc3)C2)CC1 12073535 CGLVJTCCMIKQOD-NRFANRHFSA-N 449.595 4.416 0 50 IIAA COC(=O)c1ccc(CNCC[C@@H]2CCC(=O)N2Cc2ccccc2C(F)(F)F)cc1 12211900 VFDYXRCQSRXQII-IBGZPJMESA-N 434.458 4.163 0 50 IIAA O=C(/C=C/c1cccnc1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CCCO1 12320509 DUSVBSQKMSGVIJ-GTCGAKFVSA-N 437.559 4.154 0 50 IIAA CCNC(=O)c1nn(CC2CC2)c2c1CN(CC(c1ccccc1)c1ccccc1)CC2 14742317 BVQWMLWXDATBEV-UHFFFAOYSA-N 428.580 4.233 0 50 IIAA CC(=O)Nc1cc(-c2ccc(=O)n(CC(=O)Nc3ccc(Cl)cc3Cl)n2)ccc1C 16650038 HPSHLOGPEFDAAS-UHFFFAOYSA-N 445.306 4.123 0 50 IIAA O=C(c1sc2cc(F)ccc2c1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1 19911347 BRDZNLIYCHBDDZ-UHFFFAOYSA-N 432.904 4.381 0 50 IIAA CCOC(=O)[C@@H]1C(=O)C[C@@](O)(c2ccc(Br)cc2)C[C@@H]1C=C(Cl)Cl 35327726 USKADVQUDVUYMR-GLZQIGESSA-N 436.129 4.114 0 50 IIAA CC(=O)N[C@H](CC(=O)NCc1ccc(CN2C[C@H](C)C[C@@H](C)C2)cc1)c1cccs1 229757508 HXEBVYNIIOWXIV-JBYIUTFZSA-N 427.614 4.110 0 50 IIAA C[C@]12CCC(=O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](OC(=O)CCN3CCOCC3)CC[C@H]12 252462482 SOVVOZGIBCKCDI-WCBDULRRSA-N 431.617 4.232 0 50 IIAA CC(C)[C@@](C)(O)c1nc([C@@H](NC(=O)OC(C)(C)C)c2ccccc2OC(F)(F)F)no1 252496660 PODOHOKUOIJSJG-IFXJQAMLSA-N 445.438 4.446 0 50 IIAA O=C(O)[C@H](c1c(-c2ccccc2)[nH]c2ccccc12)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 263586838 YLZOZZYMECKTBE-AZZGJVAJSA-N 439.515 4.242 0 50 IIAA biogenic CC(=O)[C@@H]1N2c3ccccc3C=C[C@@H]2[C@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12 1772492430 KMRPWMGEHAVONZ-GUAAGHCTSA-N 440.524 4.310 0 50 IIAA Cc1ccc(C(=O)N[C@@H](CC(=O)N[C@H](CC(=O)O)c2ccccc2)c2ccccc2)cc1 1875252216 GYFRSLXOVVRYMJ-XZOQPEGZSA-N 430.504 4.188 0 50 IIAA Cc1ccc2nc(COc3cccc(C(=O)OCc4cnnn4-c4ccccc4)c3)cn2c1 1875351645 DFMNHAYZKALWCU-UHFFFAOYSA-N 439.475 4.159 0 50 IIAA CCc1nc2sc(C)cn2c1C(=O)OCc1nnc(-c2ccc(Br)cc2)o1 2325824087 OWRFBXKPCBVFJA-UHFFFAOYSA-N 447.314 4.436 0 50 IIAA COc1ccc(CCC(=O)Nc2nn(Cc3ccc(F)cc3)cc2Br)cc1 1053397 JVBJMQOHVISBML-UHFFFAOYSA-N 432.293 4.413 0 50 IIAA COC(=O)c1sc2cc(NC(=O)Cn3ncc(Br)c3C)ccc2c1Cl 2805263 JJKNRNWULJPCKT-UHFFFAOYSA-N 442.722 4.247 0 50 IIAA Cc1cccc2cc(CN(C(=O)Cc3ccc(F)cc3)C3CC3)c(N3CCC(O)CC3)nc12 11839003 FMCBZJWGPNBGFG-UHFFFAOYSA-N 447.554 4.377 0 50 IIAA C[C@H]1CCCN(C(=O)C[C@]2(c3ccc(-c4ccccc4)cc3)CC(=O)N(C3CC3)C2=O)C1 12155194 UYMFSCBNFABKMI-UZTOHYMASA-N 430.548 4.161 0 50 IIAA COc1cc(C)c(CN2CC[C@H]3[C@H](CCC(=O)N3Cc3ccc4c(c3)OCO4)C2)cc1C 12205136 ILRAGOLNRWKIEB-IRLDBZIGSA-N 436.552 4.054 0 50 IIAA COc1cc(CC(=O)N[C@H]2CCCc3c2cnn3-c2cc(C)cc(C)c2)cc(OC)c1OC 12437435 RGPGIWIWAIQEHX-NRFANRHFSA-N 449.551 4.251 0 50 IIAA CCc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1 14224000 GOPKTQZPOIRANR-UHFFFAOYSA-N 430.551 4.159 0 50 IIAA CCCCOc1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3-c3ccc(C)cc3)CC2)cc1 169779851 XFUFLFFKCJZCQC-UHFFFAOYSA-N 434.540 4.068 0 50 IIAA 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 257469381 KYELXPJVGNZIGC-ZTNNGARDSA-N 427.629 4.261 0 50 IIAA biogenic COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2ccncc2)cc1OC 263586327 SQUPEJGTRNFCLU-HNNXBMFYSA-N 445.427 4.019 0 50 IIAA biogenic CC(=O)Nc1cccc2c1ccn2CC(=O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@H]21 409414214 IKBQBFFWOBRDLO-HPRJYZFSSA-N 446.595 4.021 0 50 IIAA biogenic COc1ccc(C)cc1N(CC(=O)Nc1ccccc1C)S(=O)(=O)c1ccc(C)cc1 824410 QMTMZZLZIXLDLT-UHFFFAOYSA-N 438.549 4.454 0 50 IIAA COc1cccc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 1180607 SUUZHPORQBSPPT-UHFFFAOYSA-N 446.697 4.080 0 50 IIAA COc1ccc(CNC(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)cc1 1517150 NBJUXFBOIMSGLG-UHFFFAOYSA-N 432.427 4.415 0 50 IIAA COc1ccc(NC(=O)c2c(NC(=O)CN3CCC[C@H](C)C3)sc3c2CCC3)cc1 4845073 PIYLOOYQYCNIPQ-HNNXBMFYSA-N 427.570 4.168 0 50 IIAA COc1ccccc1NC(=O)[C@@H]1CC12CCN(Cc1cc3c(cc1Cl)OCO3)CC2 11838768 WGAXKIJUEDFCQK-INIZCTEOSA-N 428.916 4.318 0 50 IIAA C/C=C(\C)CN1CCC([C@@]2(Cc3ccccc3Cl)NC(=O)N(CC3CC3)C2=O)CC1 12157707 FOSCRJXDWAJDDK-ZIRXDOEPSA-N 429.992 4.261 0 50 IIAA Cc1nc2cc(OCc3cc(C(=O)N(C)C[C@H]4Cc5ccccc5O4)no3)ccc2s1 12572938 FCALTJIMPQTIGB-QGZVFWFLSA-N 435.505 4.247 0 50 IIAA Cc1ccc(C)c(-n2cc(CN3CCN(c4nonc4C)CC3)c(-c3ccccc3)n2)c1 55227659 WRMRDFMBXMIKAY-UHFFFAOYSA-N 428.540 4.170 0 50 IIAA O=C(Nc1ccccc1Oc1ccccc1)N[C@@H]1CCN(Cc2ccccc2)C[C@@H]1CO 229849834 KJKUGEAELYWBPP-FYYLOGMGSA-N 431.536 4.483 0 50 IIAA Cc1cc(C)nc(N2CCC[C@@H](C(=O)N[C@H](CC(C)C)c3nc4ccccc4n3C)C2)n1 248077285 ZMAOIWQQHPNWSP-TZIWHRDSSA-N 434.588 4.100 0 50 IIAA CC(=O)N1CC2=C(C1=O)[C@H](c1ccc3nccnc3c1)c1cn(C(C)C)c3cccc(c13)N2 263587813 LOFFBACOWZUBAQ-HSZRJFAPSA-N 437.503 4.366 0 50 IIAA Cc1ccc2occ(CN3CCC4(CC[C@@H](CNC(=O)c5ccccc5)O4)CC3)c(=O)c2c1 299755508 ASJXHNVCFIKGDN-QFIPXVFZSA-N 446.547 4.045 0 50 IIAA CCc1cnc(Cl)[nH]c1=N[C@@H]1CC[C@@H]2CN(C(=O)C3(Cc4ccccc4)CC3)C[C@H]2C1 1875336409 CXJYGPUHUDWKKG-NJDAHSKKSA-N 439.003 4.176 0 50 IIAA O=C(N[C@@H](CNC(=O)c1ccc(CC2CC2)s1)C1CCCC1)c1cncc(Cl)c1 2325853668 YMNWUKWHMMPTNK-IBGZPJMESA-N 431.989 4.468 0 50 IIAA C[S@@](=O)(=NC(=O)C[C@@H]1CCC(F)(F)C1)C1CCN(C(=O)c2ccc(CF)cc2)CC1 2332239049 USYDDSSRCBBZMN-DFYVNMARSA-N 444.519 4.211 0 50 IIAA O=C(c1ccc(OC(F)F)cc1)N1CCC[C@]12CCCN(CCc1ccccc1)C2=O 2356149266 RMNYVGNWALPBMD-DEOSSOPVSA-N 428.479 4.128 0 50 IIAA CC(=O)c1cccc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 840662 XONHOTSZNKIAGP-UHFFFAOYSA-N 438.505 4.086 0 50 IIAA CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)[C@H](c3ccc(C)cc3)C2)cc1 1077233 UYWMFQODBBRWCW-NRFANRHFSA-N 437.521 4.341 0 50 IIAA O=C(C[C@@]1(O)C(=O)N(CCOc2ccccc2)c2ccccc21)c1ccc2c(c1)CCCC2 1124158 AHIRVWPYFZFOCW-NDEPHWFRSA-N 441.527 4.452 0 50 IIAA COC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1c(C)cc(C)cc1C 1152971 YHJVGYHAJZXFNR-JOCHJYFZSA-N 430.508 4.265 0 50 IIAA CCOc1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1 1172477 UODKBAPDWRTFTJ-UHFFFAOYSA-N 442.512 4.054 0 50 IIAA COc1cccc([C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)OC3)c1OC 1429744 ZJGAFHGPYLGWIH-HNNXBMFYSA-N 433.382 4.054 0 50 IIAA CCOC(=O)c1c(NC(=S)N2CCC3(CC2)OCCO3)sc(C)c1-c1ccccc1 2853250 FVJFLMGJFQTXMD-UHFFFAOYSA-N 446.594 4.436 0 50 IIAA COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCC(Cc2ccccc2)CC1 9234574 PUCHHMANHKLALL-UHFFFAOYSA-N 428.554 4.142 0 50 IIAA COc1ccc(Cc2noc(CN3CCC[C@@H](C(=O)CCc4ccccc4)C3)n2)cc1OC 11879559 MGRPGSBREQWWBS-OAQYLSRUSA-N 449.551 4.092 0 50 IIAA CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@@H](CNC(=O)CCn2ccc(C)n2)C3)c1 12035028 LZAZYVZOLHDHDG-HXUWFJFHSA-N 435.499 4.019 0 50 IIAA COc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)CSc2ccncc2)CC3)cc1Cl 12078510 JSCOMFZYJZXCEL-KRWDZBQOSA-N 445.972 4.103 0 50 IIAA O=C(c1cccc2ccccc12)N1CC[C@H]2[C@H](CCC(=O)N2Cc2ccc3c(c2)OCO3)C1 12218296 UURJHPCBBJMOGQ-OFNKIYASSA-N 442.515 4.222 0 50 IIAA CC(=O)NC[C@@H]1CCCN(Cc2cn(-c3ccc(F)cc3F)nc2-c2ccccc2C)C1 12459456 UXCJMPUKUUYIJP-IBGZPJMESA-N 438.522 4.474 0 50 IIAA O=C1CCCCN1CCNCc1cn(-c2ccc(F)cc2)nc1-c1ccccc1Cl 12573630 AKNDAIJLDBAXDO-UHFFFAOYSA-N 426.923 4.434 0 50 IIAA O=C(N[C@@H]1CCCc2c1cnn2-c1ccc(F)cc1F)c1cccc(Cn2cccn2)c1 12587101 QBIOJMGERZFJAH-OAQYLSRUSA-N 433.462 4.203 0 50 IIAA COc1ccc(CN2CCC[C@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c(F)c1 12705201 URAFGUMTUXLYAU-GOSISDBHSA-N 444.547 4.160 0 50 IIAA Cc1ccccc1CSc1nnc([C@H](C)NS(=O)(=O)c2ccc(Cl)s2)n1C 14982737 YMQRCGAXGJNIHQ-LBPRGKRZSA-N 443.019 4.170 0 50 IIAA CSc1nccc(-c2cc(F)cc3c2O[C@H](CNC(=O)/C=C/c2cccs2)C3)n1 14995908 ZMVDJNPQZTZFDC-RGDDUWESSA-N 427.526 4.199 0 50 IIAA COc1ccc(C(=O)N(Cc2cc3ccc(C)cc3nc2N(C)C)C2CC2)c(OC)c1OC 19146072 LJNSSFRYKNBFDC-UHFFFAOYSA-N 449.551 4.440 0 50 IIAA COc1cccc(NC(=O)c2c(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)sc3c2CCC3)c1 19631826 MOWVXZNBTQZMDZ-JKSUJKDBSA-N 440.521 4.103 0 50 IIAA CC(C)(C)OC(=O)N1CCC[C@H](N(Cc2cncnc2)Cc2cnc(Cl)s2)CC1 225672795 YYJYXUUHSXHMFO-INIZCTEOSA-N 437.997 4.378 0 50 IIAA O=S(=O)(c1cccc(OC(F)(F)F)c1F)N(Cc1ccc2c(c1)OCO2)CC1CC1 1875308978 KNTXTRIBEYGYEM-UHFFFAOYSA-N 447.406 4.054 0 50 IIAA O=C(N[C@@H]1CCCN(c2ccc(Cl)c(Cl)c2)C1=O)c1cccc(-n2cccc2)n1 1875317721 AQYRCIIJWCMWOO-GOSISDBHSA-N 429.307 4.105 0 50 IIAA C[C@@]12CC3(F)CC(NC(=O)N[C@@H]4CC(=O)N([C@H]5C[C@H]5c5ccccc5)C4)(C1)C[C@](C)(C3)C2 1875352797 PPCPIAQJLIIHHU-MXXVACSTSA-N 439.575 4.284 0 50 IIAA C[C@H]1CN(Cc2ccccc2)C[C@@H]1NC(=O)Nc1cccc(C(=O)NCc2cccs2)c1 2325737130 DTZCSOGMNDERTB-MBSDFSHPSA-N 448.592 4.320 0 50 IIAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)c2ccccc2)cc1 1138154 LIFZWNJUPDWSGV-UHFFFAOYSA-N 428.485 4.058 0 50 IIAA CCOC(=O)c1ccc(N2C(=O)[C@@H](Oc3ccc(OC)cc3)[C@H]2c2ccccc2OC)cc1 1141524 VXNKSSUFQWLFIW-RPWUZVMVSA-N 447.487 4.416 0 50 IIAA COCCCNC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc2c1CCCC2 2668422 LZNGSNAHVLULNS-UHFFFAOYSA-N 436.961 4.064 0 50 IIAA COc1ccc(N[C@@H](CC(=O)c2ccccc2)C(=O)OCC(=O)c2ccc(F)cc2)cc1 2818686 PRGGODSISCUCBE-QFIPXVFZSA-N 435.451 4.314 0 50 IIAA COc1ccc(S(=O)(=O)Oc2ccccc2/C=C2/N=C(c3ccccc3C)OC2=O)cc1 2823698 PXRVMXKQMWVERT-RCCKNPSSSA-N 449.484 4.116 0 50 IIAA O=C(CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)Nc1ccccc1 15745972 FJSPOMBOKHMRJW-HSZRJFAPSA-N 446.503 4.444 0 50 IIAA O=C(NCc1ccccc1)c1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)sc2c1CCCC2 19632151 WRSHTJITLLTYBC-IRXDYDNUSA-N 440.565 4.386 0 50 IIAA COc1ccc([C@@H]2Cn3nnc(-c4nc(-c5ccc(OC(C)C)cc5)no4)c3CO2)cc1 169758375 COKUNOWZCXQDMS-FQEVSTJZSA-N 433.468 4.062 0 50 IIAA COC(=O)C[C@@](C)(NCC(=O)Nc1cc(Cl)c(Cl)cc1Cl)c1ccccn1 225423401 JABVBOCFFJWFKW-GOSISDBHSA-N 430.719 4.048 0 50 IIAA O=C(Cc1cccs1)N1CC[C@H]2[C@H](CCCN2C(=O)Cc2c(F)cccc2Cl)C1 299778593 HMUFSZNDLRJZOH-QRWLVFNGSA-N 434.964 4.165 0 50 IIAA CCOc1ccccc1N1CCN(C(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)CC1 499519564 QGVWAYHEJLQGIH-UHFFFAOYSA-N 446.429 4.117 0 50 IIAA C[C@H](COc1ccccc1F)NC1CCC(NC(=O)COc2ccc(Cl)cc2)CC1 1347702093 PMEDBKARQNXGAL-IPJUCJBFSA-N 434.939 4.342 0 50 IIAA Cc1cc(OCCC(N)=O)ccc1NC(=O)c1ccc2ncn(-c3ccc(Cl)cc3)c2c1 1875257225 OKDWEPCCKWBDJJ-UHFFFAOYSA-N 448.910 4.494 0 50 IIAA O=S(=O)(Nc1ccc(I)cc1)c1ccc(Cl)c(Cl)c1 641809 GOVVKWKRODIJJF-UHFFFAOYSA-N 428.078 4.399 0 50 IIAA CCOC(=O)c1cc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)o2)ccc1Cl 687350 AJNMVQIVUKYAEK-UHFFFAOYSA-N 447.900 4.306 0 50 IIAA CCOC(=O)c1c(N[C@@H](NC(=O)C(C)C)C(Cl)(Cl)Cl)sc(C(C)=O)c1C 822192 UXILBUOBLIMHFF-OAHLLOKOSA-N 443.780 4.316 0 50 IIAA CS(=O)(=O)N(CC(=O)NC1CCCCCC1)c1cc(Cl)c(Cl)cc1Cl 1058968 RXWOQBFWZVYMFR-UHFFFAOYSA-N 427.781 4.252 0 50 IIAA COc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nc3ccccc3c2=O)cc1 1069539 OSZQXMKHAZKGCX-UHFFFAOYSA-N 431.517 4.434 0 50 IIAA O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)c3ccccc3C2=O)CC1 1151466 PTLWHYYCGFDRQM-UHFFFAOYSA-N 439.515 4.466 0 50 IIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)Cc2ccccc2)cc1 2810692 SQOBXVXTXBKFHL-UHFFFAOYSA-N 438.549 4.142 0 50 IIAA O=C(CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)OCc1ccccc1Br 2880996 RXVBMDSWBQJETM-UHFFFAOYSA-N 443.080 4.095 0 50 IIAA Cn1cc(C(=O)N2CCC(n3nccc3NC(=O)c3cccc(F)c3)CC2)c2ccccc21 11873440 ULUAORSSZUZQBW-UHFFFAOYSA-N 445.498 4.244 0 50 IIAA COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCc2cnn(C)c2)cc1C 11934916 IMSYATGOFPBGAE-SANMLTNESA-N 428.536 4.325 0 50 IIAA O=C(NC[C@H](c1ccccc1)N1CCCCCC1)c1cn(CCCc2ccccc2)nn1 12075929 MPPXVCNKQMOGNE-RUZDIDTESA-N 431.584 4.258 0 50 IIAA CCOc1cc(C)c(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1C(C)C 12411322 NQMYCSZDFNQEGC-FYJGNVAPSA-N 435.524 4.357 0 50 IIAA COc1cc(CN(Cc2cccnc2)C(=O)c2ccc(C)s2)ccc1O[C@H]1CCOC1 12453516 LUZYQPSPOQLUFB-FQEVSTJZSA-N 438.549 4.470 0 50 IIAA O=c1c2c3c(sc2ncn1CCCc1ccncc1)C[C@H](NCc1ccccc1F)CC3 15005000 IWRIXKUCSVENGR-LJQANCHMSA-N 448.567 4.272 0 50 IIAA CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cccn2-c2ccccn2)CC1 15072600 TYNBBHXDINKZOB-UHFFFAOYSA-N 433.552 4.487 0 50 IIAA COc1ccc(C(=O)NC2CC2)c(OC2CCN(Cc3ccc(F)cc3Cl)CC2)c1 15078360 NKNGZQYDQYPDNZ-UHFFFAOYSA-N 432.923 4.423 0 50 IIAA O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)Nc1nccs1 16213698 CKENYLCEKPGMIS-CLFYSBASSA-N 430.489 4.419 0 50 IIAA CN1CCN(c2ccccc2NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)CC1 16400829 FQWQILIOUIOGSB-UHFFFAOYSA-N 439.515 4.464 0 50 IIAA CCn1cc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2CC)cn1 17094325 WGJCIAQNGVJZDS-UHFFFAOYSA-N 425.345 4.219 0 50 IIAA COc1ccc(CCN2CCC[C@H](CN(C)Cc3cc(Cl)c(O)c(OC)c3)C2)cc1 55088463 FFAJGHUXRKCSDT-LJQANCHMSA-N 432.992 4.449 0 50 IIAA CCOc1ccc2nc(N3CCCN(Cc4cccn4-c4ccccn4)CC3)nc(C)c2c1 55100004 UHQLFEROPXPUDT-UHFFFAOYSA-N 442.567 4.235 0 50 IIAA C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)CCN3CCOCC3)CC[C@@H]12 118918755 SOVVOZGIBCKCDI-LVYWIKMTSA-N 431.617 4.232 0 50 IIAA biogenic CCC(=O)Nc1cc(Cl)ccc1C(=O)N1CCC[C@H]1c1nc(-c2cccnc2)no1 952861799 KSKFXSININPSQR-KRWDZBQOSA-N 425.876 4.111 0 50 IIAA O=C(/C=C/c1cc(Cl)ccc1OCc1ccc(F)cc1)NC[C@H](O)c1cccnc1 2325747760 XZTOVHYZHGWUIF-XFYVYHTKSA-N 426.875 4.316 0 50 IIAA Cc1ccc(-c2noc([C@@H]3C[C@H]3c3ccc(Br)cc3)n2)cc1NS(C)(=O)=O 2325819439 DTGDHXJZWQBWBN-JKSUJKDBSA-N 448.342 4.450 0 50 IIAA Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1 622530 HNNJBMSTSZGJMQ-UHFFFAOYSA-N 449.916 4.072 0 50 IIAA COc1cccc(-c2cc(C(=O)N3N=C(C(F)F)C[C@@]3(O)C(F)F)c3ccccc3n2)c1 654193 APCPSMYQBTYKND-JOCHJYFZSA-N 447.388 4.331 0 50 IIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccccc2)cc1Cl 1079721 MASYLVXQLBUKSQ-UHFFFAOYSA-N 444.940 4.178 0 50 IIAA Cc1cc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c(C)c1 1145898 NRRUTJVTLBIFTI-UHFFFAOYSA-N 448.541 4.353 0 50 IIAA CCOC(=O)C1=C(CNc2cccc3cccnc23)NC(=O)N[C@H]1c1cc(C)ccc1C 1422884 RCYGTQUCXUQNMC-QHCPKHFHSA-N 430.508 4.135 0 50 IIAA Cc1cc(Cl)ccc1OCCCC(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1 2741276 KJYUDJFRFRSHGZ-UHFFFAOYSA-N 438.958 4.459 0 50 IIAA CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cccc(C)c2OC)cc1OC 2883062 JGTFFKNWPQGBTA-UHFFFAOYSA-N 429.542 4.268 0 50 IIAA CCN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)NCc3ccc(Cl)cc3)cc21 8597289 FATDSCCMZORENE-SSEXGKCCSA-N 438.936 4.417 0 50 IIAA CCOCc1cc([C@@H]2C[C@H]3CN(C4Cc5ccccc5C4)C(=O)[C@]34CCCN24)ccc1OC 11764016 JUMWCKPVSPBNQJ-AGJHTDJMSA-N 446.591 4.137 0 50 IIAA CCOC(=O)N1CCN(c2nc3ccc(C)cc3cc2CNCc2ccc(F)cc2)CC1 12040642 VHWGALCSEVMUTM-UHFFFAOYSA-N 436.531 4.251 0 50 IIAA Cc1c(C(=O)NCCN2CCCCC2)sc2ncnc(N[C@@H](C)c3cccs3)c12 12279818 ODCKXUZKEZXMMP-HNNXBMFYSA-N 429.615 4.450 0 50 IIAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)Cc2cccnc2)CC1 12308519 RQSYQGGSQMDTSU-UHFFFAOYSA-N 428.580 4.269 0 50 IIAA O=C(Nc1ccc(I)cc1C(F)(F)F)c1ccc2c(c1)OCCO2 14272955 CKOZZJGWWMZJKK-UHFFFAOYSA-N 449.166 4.334 0 50 IIAA Cn1c(CCNC(=O)[C@@H](c2ccccc2)C2CCCC2)nnc1SCc1ccccn1 14987096 ZRABRPHGHIKYOV-QFIPXVFZSA-N 435.597 4.135 0 50 IIAA Cc1cccc(-c2nc(C[S@](=O)CC(=O)NCCc3ccc(Cl)cc3)c(C)o2)c1 15944472 WHOFLKXOROXVNW-GDLZYMKVSA-N 430.957 4.219 0 50 IIAA O=c1oc2ccccc2c(O)c1CN1CCN(C(c2ccccc2)c2ccccc2)CC1 22942796 YETPLKHCKNHQPG-UHFFFAOYSA-N 426.516 4.406 0 50 IIAA COc1cc(-c2cc(C)c3cccc(OC)c3n2)cc2c1OCCN(c1cnccn1)C2 67713174 BHVYAWHQUULNCO-UHFFFAOYSA-N 428.492 4.416 0 50 IIAA Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CC[C@H](OCc2ccccn2)C1 474075633 VQCZRPLJRBBXBV-IBGZPJMESA-N 439.512 4.274 0 50 IIAA C[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccc(F)cc1)c1cccc(S(C)(=O)=O)c1 743014860 ZWLUBCIMKJSPJL-LPTQZCDUSA-N 434.602 4.361 0 50 IIAA CCCCN(Cc1cccc(Cl)c1)C(=O)c1ccc(OCC(=O)N2CCOCC2)cc1 952965401 UFTBPSFRQDFWTE-UHFFFAOYSA-N 444.959 4.020 0 50 IIAA Cc1noc2nc(-c3cccs3)cc(C(=O)N[C@H]3CCOC4(CCSCC4)C3)c12 1875264157 FPQDMBLMXUEGHH-AWEZNQCLSA-N 429.567 4.434 0 50 IIAA Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc12 885752 WIEJADKUYLLKPX-UHFFFAOYSA-N 443.532 4.446 0 50 IIAA CC1(C)CC(=O)c2sc(NC(=O)c3ccccc3I)nc2C1 1128532 CDKPGKPTLHSFMC-UHFFFAOYSA-N 426.279 4.155 0 50 IIAA CCNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 2877913 NJRDCFMXJKMILN-UHFFFAOYSA-N 438.549 4.135 0 50 IIAA CN(CCC1CCOCC1)C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 12448643 ATGHTLQKTGNOKI-UHFFFAOYSA-N 437.584 4.014 0 50 IIAA O=C(Nc1ccc(OC(F)(F)F)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 12490511 NDUHOWJSTAJAFK-INIZCTEOSA-N 448.850 4.030 0 50 IIAA COCCN(Cc1cc(OC)ccc1F)C[C@H]1CCCN(C2Cc3ccccc3C2)C1 14957384 CIHLNPKGGROYEH-HXUWFJFHSA-N 426.576 4.162 0 50 IIAA Cc1c(C(=O)N(C)Cc2ccco2)sc2ncnc(NCc3ccc4c(c3)OCO4)c12 14980625 AVNJKJVBDOBWOU-UHFFFAOYSA-N 436.493 4.206 0 50 IIAA CC[C@@H]1CCc2c(sc(NC(=O)CCC(=O)O)c2C(=O)NCc2ccc(C)cc2)C1 17096071 RMIWMABRVJLBIW-OAHLLOKOSA-N 428.554 4.305 0 50 IIAA CCc1c(C)sc2[nH]c(=S)n(NC(=O)COc3cccc(C(F)(F)F)c3)c(=O)c12 19637962 AANZVMLDXVYWNF-UHFFFAOYSA-N 443.472 4.159 0 50 IIAA CCc1nn2c(nnc3c(=O)n(-c4cccc(Cl)c4)ccc32)c1-c1ccc(OC)cc1 20736464 KDHRKSWAFVJKGP-UHFFFAOYSA-N 431.883 4.320 0 50 IIAA O=C(CC[C@H]1NC(=O)c2ccccc2N=C1O)NCC[C@@H](c1ccc(F)cc1)c1ccco1 252493620 NEPABHQOYIEGJA-GHTZIAJQSA-N 449.482 4.237 0 50 IIAA Cc1nn(Cc2cccc3ccccc23)c(Cl)c1/C=C/C(=O)N[C@@H]1CCc2c[nH]nc2C1 1875261263 YBZDJFPDDBYKMR-YVNCXZRQSA-N 445.954 4.456 0 50 IIAA O=C(CCCc1csc2ccccc12)Nc1cccc(S(=O)(=O)Nc2cn[nH]c2)c1 1875265208 NATZUQRMMHYREW-UHFFFAOYSA-N 440.550 4.387 0 50 IIAA C[C@H](C(=O)NCc1ccc(C(F)(F)F)cc1)n1cc(COc2ccc(Cl)cc2)nn1 1875329514 ADQIBNCIXAQSSG-CYBMUJFWSA-N 438.837 4.407 0 50 IIAA O=C(N[C@H](C(=O)O)c1ccccc1C(F)(F)F)[C@H]1CCc2cc(Br)ccc21 2325876449 VXWHZKKTSKKZBI-BBRMVZONSA-N 442.231 4.440 0 50 IIAA O=C(COC(=O)c1cccc(NC(=O)c2ccco2)c1)c1ccc(Br)cc1 990696 DFVWXOGFHVSZIU-UHFFFAOYSA-N 428.238 4.334 0 50 IIAA CCSc1nnc(NC(=O)C[C@@H](NC(=O)c2ccccc2)c2cccc(OC)c2)s1 1059004 DOMOJKQXYKTQEC-QGZVFWFLSA-N 442.566 4.159 0 50 IIAA COc1ccc(CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 1079518 QCXGEZUHRWAOQU-UHFFFAOYSA-N 438.549 4.351 0 50 IIAA COc1ccc(Cl)cc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 1173141 UZPLAKMGHXTWKC-UHFFFAOYSA-N 448.903 4.322 0 50 IIAA CSc1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1 2857935 QOAIXXYTFFUBFM-UHFFFAOYSA-N 444.553 4.377 0 50 IIAA CC(C)c1ccc(N(CC(=O)NCCSc2ccc(Cl)cc2)S(C)(=O)=O)cc1 2987033 CUHPNBXNABHPDQ-UHFFFAOYSA-N 441.018 4.138 0 50 IIAA COc1ccc(NC(=S)N[C@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)cc1 3070973 BQJLYYSSXATKPU-INIZCTEOSA-N 446.787 4.037 0 50 IIAA COc1cccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(C3CCCCC3)C2=O)c1 4195650 ISWBNGXYKQYXGR-NRFANRHFSA-N 439.487 4.333 0 50 IIAA CCCCN(C)[C@@H]1CCc2c(sc3ncn(CCc4cccc(OC)c4)c(=O)c23)C1 11909380 RHGGYSAGVZFSHB-GOSISDBHSA-N 425.598 4.299 0 50 IIAA COc1ccc(CCN(Cc2nccn2-c2ccc(OC)cc2)CC2CCN(C)CC2)cc1 11936106 DZBCYTGZYDWBJE-UHFFFAOYSA-N 448.611 4.276 0 50 IIAA CCOC(=O)c1n[nH]cc1CN1CCC(C(=O)Nc2ccc(-c3cccc(C)c3)cc2)CC1 12447211 HOQPGVSYNZXCHB-UHFFFAOYSA-N 446.551 4.413 0 50 IIAA Cc1cccc(C)c1NC(=O)Cn1c(=O)cc(C(=O)NCc2ccccc2)c2ccccc21 12462940 VINOAFPEWPTSHR-UHFFFAOYSA-N 439.515 4.187 0 50 IIAA biogenic,in-vitro CC(=O)c1cccc(NC(=O)N2CCC[C@@H](CCC(=O)NCc3ccccc3F)C2)c1 12718662 JHUGTMASKIIOAC-SFHVURJKSA-N 425.504 4.369 0 50 IIAA COC(=O)c1c(NC(C)=O)c2cc(N[C@@H]3CCCC(C)(C)C3)cnc2n1C[C@@H]1CCCO1 14538956 LBMIUBNJPDBRAD-AEFFLSMTSA-N 442.560 4.341 0 50 IIAA COc1ccc(OC)c(NC(=O)CC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)c1 55211243 QBSDGCZYHOIFCG-QGZVFWFLSA-N 425.510 4.006 0 50 IIAA O[C@@](Cc1nc(CC2(C(F)(F)F)CC2)c[nH]1)(c1ccc(-n2cccn2)cc1)C(F)(F)F 66097879 UJINBEQCDMOAHM-SFHVURJKSA-N 444.379 4.473 0 50 IIAA in-vitro Cc1ccc(S(=O)(=O)N2N=C(c3ccccc3)C[C@H]2c2cnc3ccccc3n2)cc1 225511252 PMRLIKQFOROEJO-DEOSSOPVSA-N 428.517 4.478 0 50 IIAA Cc1cccc(-c2nnnn2[C@@H]2C[C@H]2C)c1NC(=O)N1C[C@H](C)O[C@@H](c2ccsc2)C1 225680259 AVODFLPFVAJUFO-WTLGNFPFSA-N 438.557 4.285 0 50 IIAA O=C(NC1CC1)c1c(-c2ccccc2)csc1NC(=O)[C@H]1[C@H]2C=C[C@@H](CC2)[C@H]1C(=O)O 225770768 FSUPJQHHHODLRN-STEAMIEHSA-N 436.533 4.159 0 50 IIAA C[C@H](COCC(F)(F)F)NC(=O)c1cccnc1N1CCc2cc3c(cc2C1)CCCC3 2325825171 HGJYLGQWEYYTCQ-MRXNPFEDSA-N 447.501 4.220 0 50 IIAA CCCc1c(C(=O)OCc2nc3ccc(OC)cc3[nH]2)nnn1-c1cccc(Cl)c1 2325870947 WDFKUHRCFPKARV-UHFFFAOYSA-N 425.876 4.115 0 50 IIAA Cc1cc(NC(=O)c2ccccc2Cl)sc1C(=O)N[C@@H](Cc1cccs1)C(=O)O 2325876844 CFYDQYURQJJEHZ-HNNXBMFYSA-N 448.953 4.449 0 50 IIAA Cn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccncc1 1144240 ALLTXHPUPQPCQQ-UHFFFAOYSA-N 427.839 4.280 0 50 IIAA CN(c1ccccc1)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2C(=O)c1ccccc1 2882916 MUEMCSLWWUTGJT-UHFFFAOYSA-N 442.496 4.466 0 50 IIAA CC(C)N(C[C@H]1CCC(=O)N1)C(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1 11813353 CAWMYVAQUZRTOE-GOSISDBHSA-N 425.916 4.201 0 50 IIAA Cc1cnc(C)c(-c2ccc3c(c2)C[C@@H](CNC(=O)CCc2c[nH]c4ccccc24)O3)n1 11964609 GFBBKHCWKVOLKQ-NRFANRHFSA-N 426.520 4.294 0 50 IIAA COCc1ccc(C(=O)N(CC2CCN(Cc3ccccc3C)CC2)C[C@H]2CCCO2)o1 12207461 PCFJNOAZSAQWFG-HSZRJFAPSA-N 440.584 4.268 0 50 IIAA O=C(c1cccc2ccccc12)[C@H]1CCCN(C(=O)c2cccc(N3CCNC3=O)c2)C1 12459682 DSZIVKHBSWEICZ-FQEVSTJZSA-N 427.504 4.105 0 50 IIAA CCN1[C@@H](c2ccc(Cl)cc2)[C@@H](CNCc2ccc(-n3cccn3)cc2)C[C@@]1(C)CO 12570984 GAJMQPLMNODIPL-ZODMCCGTSA-N 439.003 4.449 0 50 IIAA COC(=O)c1c(NC(=O)CCc2ccccc2)c2cc(NCc3ccoc3)cnc2n1C 14537768 ICUXEBGGRIEBSU-UHFFFAOYSA-N 432.480 4.136 0 50 IIAA Cc1ccc(N2CCN([C@@H]3CCC(=O)N(Cc4ccc(F)c(F)c4)CC3)CC2)c(C)c1 14980348 MSKMVWLZYQMIIY-OAQYLSRUSA-N 427.539 4.285 0 50 IIAA COc1ccccc1NC(=O)c1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)sc(C)c1C 17096998 KUHQBCNOTVNTAD-GJZGRUSLSA-N 430.526 4.455 0 50 IIAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)C1 101352371 RWUDXDWPQKYBIC-QNXIHNPRSA-N 430.548 4.321 0 50 IIAA CC(C)Oc1ccc(-c2nc(C(=O)O[C@H]3CCCN(Cc4ncccn4)C3)cs2)cc1 225525227 FEMZEGQVFGBKIF-IBGZPJMESA-N 438.553 4.209 0 50 IIAA O=C(c1cccc(OCC(F)(F)F)c1)N1CCN(C(=O)c2cc3ccccc3s2)CC1 469100466 SNSNHOZEGXSSIF-UHFFFAOYSA-N 448.466 4.441 0 50 IIAA O=C(N[C@@H](C[C@H]1C(=O)Nc2ccccc21)C(=O)O)OCC1c2ccccc2-c2ccccc21 713773563 JLKDRJNEVVDHFA-OFNKIYASSA-N 442.471 4.104 0 50 IIAA Cc1nnnn1/C(=C/c1cccc(F)c1)C(=O)OCCCOc1cccc2ccccc12 918941037 ASUCCISARZSBNE-CJLVFECKSA-N 432.455 4.284 0 50 IIAA COc1ccc([C@@H](CNc2ncnc3ccc(C(C)C)cc23)N2CCOCC2)cc1OC 1472649728 USXWGDVMGDQZHE-JOCHJYFZSA-N 436.556 4.256 0 50 IIAA O=C1c2ccccc2CN1C[C@H]1CC[C@H](C(=O)NCCc2c[nH]c3ccc(F)cc23)CC1 1775942465 PHWTYYKTABRNHF-IYARVYRRSA-N 433.527 4.428 0 50 IIAA COc1cc(/C=C/c2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)s2)ccc1O 2325823738 CGASGPVWSIYGOG-SOFGYWHQSA-N 431.491 4.132 0 50 IIAA CCOc1ccc(N2C(=O)c3ccc(C(=O)O[C@@H](C)C(=O)c4ccccc4)cc3C2=O)cc1 670162 DIPADFDZANGECU-INIZCTEOSA-N 443.455 4.314 0 50 IIAA COc1ccc(NC(=O)/C(=C/c2ccc(Br)cc2)NC(=O)c2ccco2)cc1 851003 SMTWFKNDNSKMLS-AQTBWJFISA-N 441.281 4.460 0 50 IIAA CCOC(=O)c1c(NC(=S)NCCc2ccc(OC)c(OC)c2)sc2c1CCCC2 1118938 FZIAYQHQCZCQPY-UHFFFAOYSA-N 448.610 4.350 0 50 IIAA COc1ccc(CSc2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)s2)cc1 2369111 PPEBJUWRDHXTAT-UHFFFAOYSA-N 447.563 4.299 0 50 IIAA CCOc1cc(C)ccc1OCc1nnc(SCC(=O)N[C@H](C)c2ccccc2)n1C 2859612 GQPWJDHNNKPVHI-QGZVFWFLSA-N 440.569 4.071 0 50 IIAA Cc1nc(-c2ccc(Cl)cc2)sc1CCNC(=O)C(=O)Nc1ccc(F)cc1F 8609333 PEQOJXATKXSODK-UHFFFAOYSA-N 435.883 4.348 0 50 IIAA COc1ccccc1C(=O)Nc1ccc2c(c1)nc(CCNC(=O)C1CCCCC1)n2C 8972862 KWZPXLOBTQAGNP-UHFFFAOYSA-N 434.540 4.073 0 50 IIAA COc1cc(CN(Cc2cccnc2)C(=O)c2ccccc2F)ccc1O[C@@H]1CCOC1 12244371 DIOZUSBMGYKLQI-HXUWFJFHSA-N 436.483 4.240 0 50 IIAA CCOC(=O)N1CCC(N2CCOc3c(cc(-c4ccc(OC)cc4)cc3OC)C2)CC1 14996037 AOAQRXFYFJJNQD-UHFFFAOYSA-N 440.540 4.186 0 50 IIAA CCOC(=O)[C@]1(CCc2ccccc2)CCCN(C(=O)c2ccccc2-c2ncc[nH]2)C1 15069445 OCEKGUKOGRRLOC-SANMLTNESA-N 431.536 4.495 0 50 IIAA COc1cc(-c2nc(CN(C)Cc3cccc(-n4cccn4)c3)c(C)o2)cc2c1OCO2 20782666 NAKAUBDLKOUCAE-UHFFFAOYSA-N 432.480 4.205 0 50 IIAA CNC(=O)[C@@H]1C[C@@H](NCc2ccc(F)c(F)c2)CN1CC(c1ccccc1)c1ccccc1 39552701 FHSOQNPHBKPTAN-GJZUVCINSA-N 449.545 4.075 0 50 IIAA Cc1cc(C)n(-c2ccc(-c3noc([C@@H](C(C)C)S(=O)(=O)C4CCCCC4)n3)cn2)n1 170606764 YBKBKGGFHHHBMZ-HXUWFJFHSA-N 443.573 4.379 0 50 IIAA CC(=O)Nc1ccc(CCNC(=O)Nc2cc(Br)cc3nc(C)oc23)cc1 170609518 XHKRQANWMQPSFC-UHFFFAOYSA-N 431.290 4.221 0 50 IIAA Cc1ccc(Cn2cc(CNc3ccc(S(N)(=O)=O)cc3)c(-c3ccc(C)cc3)n2)cc1 225641320 DTTIJTGWVVPECC-UHFFFAOYSA-N 446.576 4.475 0 50 IIAA CC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=Cc3cc(Cl)ccc3N1[C@H]2C(=O)c1cccs1 245255499 IXPWLDCQXLRQGW-UDADTEAWSA-N 440.952 4.268 0 50 IIAA C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccccc1 245312812 XLXRUPRQLVRUSF-KJNZLNQQSA-N 433.581 4.494 0 50 IIAA CCN(CC)Cc1ccc(-c2nnc(C3(S(=O)(=O)c4ccc(Cl)cc4)CC3)o2)o1 1345860945 GNXPWMYTRZFTCP-UHFFFAOYSA-N 435.933 4.288 0 50 IIAA CCOc1ccc([C@@H]2C[C@H]2C(=O)NC[C@@H](c2ccc(Cl)cc2)N2CCOCC2)cc1 1775964920 LKUHPNJFAPVZQM-ZRBLBEILSA-N 428.960 4.032 0 50 IIAA C[C@H](NC(=O)NCc1nc(-c2cccs2)n[nH]1)c1ccc(OCc2cccnc2)cc1 1875256939 DYKYXGZFMKWXFY-HNNXBMFYSA-N 434.525 4.068 0 50 IIAA COc1ccc([C@@H](CC(=O)O)NCc2cnn(-c3cccc(F)c3)c2)cc1Br 2325850407 XKRNQLRQFIPEIU-GOSISDBHSA-N 448.292 4.088 0 50 IIAA COc1ccc(NC(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)cc1OC 918257 YHXQNHOVSIBLNN-UHFFFAOYSA-N 432.358 4.278 0 50 IIAA Cc1nn(Cc2cccc(C(=O)Nc3ccc4c(c3)OCCO4)c2)c(C)c1Br 1069190 IJZHSYTVWPGMQO-UHFFFAOYSA-N 442.313 4.334 0 50 IIAA O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1cccnc1 1069881 BXHHWAOVEHCDHF-UHFFFAOYSA-N 426.929 4.011 0 50 IIAA CCCCOC(=O)C(C(=O)OCCCC)n1c(=O)sc2cc(Br)ccc21 2870784 HBDWRVSAPDXRLM-UHFFFAOYSA-N 444.347 4.053 0 50 IIAA COc1ccc(-c2ccccc2)cc1N1C(=O)[C@@H]2C[C@H]1CN2C(=O)c1ccccc1C(C)=O 11970057 KVEKUALCJSRUKD-RDPSFJRHSA-N 440.499 4.195 0 50 IIAA CCN1CCC[C@H]1CNC(=O)CCC1CCN(Cc2nc(-c3cccs3)oc2C)CC1 12431802 KQZAPXGPTTVCQX-FQEVSTJZSA-N 444.645 4.304 0 50 IIAA Cc1nc2cc(OCc3cc(C(=O)NC[C@H]4OCCc5ccccc54)no3)ccc2s1 12465495 IHTOAPXWGZBVOY-OAQYLSRUSA-N 435.505 4.216 0 50 IIAA C/C=C(\C)CNc1cnc2c(c1)c(NC(=O)[C@H](C)CC)c(C(=O)OC)n2C[C@H]1CCCO1 14532828 KXEBZTNGPANWRD-XJGMOYJZSA-N 442.560 4.365 0 50 IIAA CCCNc1cnc2c(c1)c(NC(=O)c1ccccc1)c(C(=O)OC)n2C[C@H]1CCCO1 14538261 YJDWFOWAOXFJNZ-GOSISDBHSA-N 436.512 4.076 0 50 IIAA COC(=O)c1ccc(-c2ccc(/C=C3/NC(=O)N(Cc4ccc(F)cc4)C3=O)o2)c(C)c1 16193567 AOLMBJLXGBNDGO-UDWIEESQSA-N 434.423 4.274 0 50 IIAA CCCCc1ccc(-c2csc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)c2C(N)=O)cc1 17094936 MUTNEVJPMSBXMB-DLBZAZTESA-N 426.538 4.462 0 50 IIAA COc1ccc(OC)c(CN2CCC[C@@H](N3CCN(c4cccc(Cl)c4)CC3)C2)c1 19733297 KHEAKCRCHRSBLW-JOCHJYFZSA-N 429.992 4.144 0 50 IIAA O=C1CC[C@@H](N2CCN(C/C=C/c3ccccc3)CC2)CCN1Cc1ccc(F)c(F)c1 22909995 VWCBEGCICRZIAB-KURNWNDPSA-N 439.550 4.177 0 50 IIAA COc1ccc(C)cc1[C@@H](C)NC(=O)[C@H]1CCCN1C(=O)c1ccc(Br)cc1 109880895 ZKWTUIDOCNHRCV-DNVCBOLYSA-N 445.357 4.248 0 50 IIAA C[C@@H]1C[C@H]1C(=O)Nc1cccc(C(=O)N2CCC[C@H](c3nc(-c4cccc(F)c4)no3)C2)c1 110016085 IGGXFDHOSSHYLX-FYINFDKHSA-N 448.498 4.490 0 50 IIAA O=C(Cc1ccccc1)N1CCCN(c2cc(-c3ccc(Br)cc3)n[nH]2)CC1 169753040 QMUHARGAVWSHHQ-UHFFFAOYSA-N 439.357 4.121 0 50 IIAA COc1cccc([C@H]2Cn3nnc(-c4nc(-c5cccc(C(F)(F)F)c5)no4)c3CO2)c1 169758464 OIORYVYYZWPXFG-QGZVFWFLSA-N 443.385 4.294 0 50 IIAA C[C@H](OC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)c1nc2ccccc2c(=O)[nH]1 221950627 UBNVWHJHFLCDMQ-XAQRPHPSSA-N 431.330 4.261 0 50 IIAA Cc1cc(C)c(-c2csc(NC(=O)c3ccc([C@]4(C)NC(=O)NC4=O)cc3)n2)cc1C 480876766 VDEAOSWMXHXUSS-QHCPKHFHSA-N 434.521 4.042 0 50 IIAA CCOc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc(OCC)c1OCC 680060 WRGFNRCVVJBCCC-UHFFFAOYSA-N 432.542 4.174 0 50 IIAA COc1cc(S(=O)(=O)NCCOc2ccc(C(C)(C)C)cc2)c(OC)cc1Cl 2170581 NIUKUDURJRPCIJ-UHFFFAOYSA-N 427.950 4.012 0 50 IIAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(Cc3c(F)ccc(F)c3F)CC2)c1 11753670 FAABZJCJVMIYRV-UHFFFAOYSA-N 448.485 4.392 0 50 IIAA CCN(CCn1cccn1)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 11771210 VLNVWWGPSCRMDH-UHFFFAOYSA-N 446.595 4.131 0 50 IIAA CCN(Cc1ccccc1)C(=O)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O 12041918 AJPPOIJMRRMDDQ-UHFFFAOYSA-N 435.568 4.252 0 50 IIAA Cc1oc(-c2ccc(Cl)cc2)nc1Cn1c(=O)c2cccnc2n(-c2ccccc2)c1=O 12372644 KOHIGVYIIQUXCQ-UHFFFAOYSA-N 444.878 4.213 0 50 IIAA COc1ccc([C@@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@]32C)cc1 12402532 NMDGAVCPYORKSW-FBLLAGFSSA-N 432.451 4.276 0 50 IIAA COC(=O)c1cccc(C(=O)N2CCC[C@H](C(=O)c3ccc4c5c(cccc35)CC4)C2)c1 12718661 WSUKQRMRSSSVNI-NRFANRHFSA-N 427.500 4.460 0 50 IIAA O[C@H]1C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1 13435615 PDGHLARNGSMEJE-CWTOASCOSA-N 434.532 4.481 0 50 IIAA in-vitro CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)CCc2ccccc2OC)CC1 14959808 JGGLEJBLYQHDGN-UHFFFAOYSA-N 439.552 4.051 0 50 IIAA O=c1c2c3c(sc2ncn1Cc1ccccc1F)C[C@@H](NC1Cc2ccccc2C1)CC3 14989326 XOMRZIHMBNRUAL-IBGZPJMESA-N 445.563 4.260 0 50 IIAA O=C(Cc1cccc(F)c1)Nc1cnn(-c2ccc(C(=O)NCCc3cccs3)cc2)c1 19742548 OGTSODUDYZEZQX-UHFFFAOYSA-N 448.523 4.227 0 50 IIAA COc1ccc(CCN2CCC[C@H](CN(C)CC3=Cc4cccc(OC)c4OC3)C2)cc1 55131811 QPIGYWBQQPIOPJ-JOCHJYFZSA-N 436.596 4.366 0 50 IIAA O=C1c2cccc(N3CCN(Cc4ccoc4)CC3)c2C(=O)N1Cc1ccccc1Cl 59433879 VTHPGGMWOMIRTD-UHFFFAOYSA-N 435.911 4.051 0 50 IIAA Cn1c(=O)c(C(=O)Nc2nc(C3C4CC5CC(C4)CC3C5)cs2)c(O)c2ccccc21 100260772 CBYSFVPQAACTBR-UHFFFAOYSA-N 435.549 4.493 0 50 IIAA COc1ccc([C@@H](CC(=O)Nc2cccc(Cl)c2)c2c(O)cc(C)oc2=O)cc1O 253471019 KFIMUEIRPDKXRQ-MRXNPFEDSA-N 429.856 4.182 0 50 IIAA O=C1C[C@H](C(=O)N2CCC(c3cc(-c4ccccc4Cl)n[nH]3)CC2)C2(CCCC2)O1 952989962 ZGHHSHGVTJCMHL-QGZVFWFLSA-N 427.932 4.312 0 50 IIAA O=S(=O)(c1ccc(Cc2nc(-c3ccc4cnccc4c3)no2)cc1)N1CCCCC1 2325849970 HMMQKUKTHLRJAB-UHFFFAOYSA-N 434.521 4.050 0 50 IIAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc(F)c(Cl)c1 1060483 XYKGRBXVGFQQCZ-UHFFFAOYSA-N 436.867 4.452 0 50 IIAA COc1cc(/C=C2/N=C(c3ccccc3)OC2=O)ccc1OCC(=O)Nc1ccccc1 1128888 OWIZTIARZSDPNH-XSFVSMFZSA-N 428.444 4.057 0 50 IIAA Cc1nn(C)c(C)c1CN(C)C(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12 2753643 VVGAPPYXJUPZMD-UHFFFAOYSA-N 442.445 4.038 0 50 IIAA Cc1[nH]c2ccc(C(=O)NC[C@@H]3CCC4(CCN(Cc5ccccn5)CC4)O3)cc2c1C 11838745 JSZKHMIMAJHXNM-QFIPXVFZSA-N 432.568 4.123 0 50 IIAA Cc1cc(C(=O)N2CCC[C@H](CCC(=O)Nc3ccc(C(F)(F)F)cc3)C2)nc(C)n1 11873431 SGVXDMHEBPCUFN-MRXNPFEDSA-N 434.462 4.383 0 50 IIAA COC(=O)c1cc(CNC(=O)C2CCC2)cc(NC(=O)c2cccc(C(F)(F)F)c2)c1 14990560 IRXIINWDQXEFLK-UHFFFAOYSA-N 434.414 4.161 0 50 IIAA CCOC(=O)[C@@]1(CCc2ccccc2)CCCN(C(=O)c2ccccc2-c2ncc[nH]2)C1 15069443 OCEKGUKOGRRLOC-AREMUKBSSA-N 431.536 4.495 0 50 IIAA Cc1cccc(C)c1N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 20237608 WDZYCMNFYHPFJX-UHFFFAOYSA-N 434.867 4.380 0 50 IIAA CCOc1ccccc1-c1nc(CN2CCN(C(=O)c3ccc(OC)cc3)CC2)c(C)o1 55089618 PCXHOBVESOEGRF-UHFFFAOYSA-N 435.524 4.015 0 50 IIAA CCCN1CCN(c2ccc(NC(=O)CCCc3csc(C)n3)c(OCC)c2)CC1 225555693 CVSMPQYUPYTJMW-UHFFFAOYSA-N 430.618 4.344 0 50 IIAA CN(C)Cc1cccc(C(=O)N2CCC[C@@]3(CCc4cnc(-c5ccccc5)nc43)C2)c1 1704298817 KMKZGMDBBLDHDB-HHHXNRCGSA-N 426.564 4.325 0 50 IIAA CCCC(=O)c1cn(CC(=O)N2CCC[C@]3(CCc4cnc(C)nc43)C2)c2ccccc12 1704313367 LWGIJYOMCRBECJ-SANMLTNESA-N 430.552 4.229 0 50 IIAA COc1ccc(CN(CCc2ccccn2)CC(=O)N[C@H]2CCC[C@H](C(F)(F)F)C2)cc1 1875262778 QCOXZVHSTRELLJ-FPOVZHCZSA-N 449.517 4.372 0 50 IIAA C[C@@H]1CN(C(=O)c2cc(C(F)(F)F)cc(C(C)(C)c3nn[nH]n3)c2)CCc2ccccc21 2325852722 PWOOCPRPEMIGPP-CQSZACIVSA-N 443.473 4.346 0 50 IIAA CC(=O)c1ccc(N2C(=O)c3ccc(C(=O)O[C@H](C)C(=O)c4ccccc4)cc3C2=O)cc1 670110 UJFVCJNVLIEMCM-MRXNPFEDSA-N 441.439 4.118 0 50 IIAA O=C1CS(=O)(=O)[C@H](c2ccc(Cl)cc2Cl)N1c1ccc(Br)cc1 763023 MVSGLGHALLSFQP-OAHLLOKOSA-N 435.126 4.216 0 50 IIAA Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(Cl)c3Cl)CC2)cc1 980833 BPWIWQHNCDSXEM-UHFFFAOYSA-N 427.353 4.341 0 50 IIAA CC(=O)N[C@@H](NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl 2706783 QYZRQLJJBCTCPQ-VIFPVBQESA-N 443.105 4.478 0 50 IIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)c2ccccc2)cc1 2980807 DXWPBSWHIAKRQI-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA Cc1c(NC(=O)CN(Cc2ccccc2)Cc2ccccc2)c(=O)n(-c2ccccc2)n1C 4583391 NYJNQBYPJVLNRV-UHFFFAOYSA-N 440.547 4.125 0 50 IIAA CSc1nnc2c(n1)O[C@@H](c1cc3c(cc1Cl)OCO3)N(C(C)=O)c1ccccc1-2 8694492 MAWFODRPKQDLHN-IBGZPJMESA-N 442.884 4.087 0 50 IIAA CC(C)C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3ccccc3F)n2)cc1 9113592 SNJONJXOELWAGR-BQYQJAHWSA-N 440.500 4.181 0 50 IIAA COc1ccc(CCN(Cc2ccc(OC(C)C)c(CO)c2)CC2CCN(C)CC2)cc1 12314789 GKIADXZHPILRNS-UHFFFAOYSA-N 440.628 4.361 0 50 IIAA CCOC(=O)C1(CCOc2ccccc2)CCN(C(=O)Nc2ccc3c(c2)OCO3)CC1 12387215 FXIOOINTCDVBLF-UHFFFAOYSA-N 440.496 4.062 0 50 IIAA CCOC(=O)C1(CCOc2ccccc2)CCN(C(=O)c2ccc(-n3cccn3)cc2)CC1 12574183 NWTUHADKTNABIG-UHFFFAOYSA-N 447.535 4.127 0 50 IIAA COc1ccc(C[C@]2(CCC(=O)N[C@@H](c3ccccc3)c3ccco3)CCC(=O)N2)cc1 14885873 OJBGNHRMUIVAQX-UIOOFZCWSA-N 432.520 4.166 0 50 IIAA CC(C)NC(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1coc2ccccc2c1=O 14972302 ILCKLVQVVZYONT-CTNGQTDRSA-N 440.540 4.192 0 50 IIAA Cc1nonc1CN(C)Cc1ccc(OC[C@@H]2CCCN(C(=O)c3cccs3)C2)cc1 20998806 IVNLDRFLJVNDRR-LJQANCHMSA-N 440.569 4.003 0 50 IIAA O=C(/C(=C/c1ccccc1)c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 22469531 WATPMPYTMQHDND-JJIBRWJFSA-N 426.516 4.300 0 50 IIAA O=C(Nc1ccc(Oc2ccccc2)nc1)[C@@H]1CCCCN1Cc1ccccc1OCCO 23505114 SHLREQUCKNLZIA-QHCPKHFHSA-N 447.535 4.238 0 50 IIAA O=C(NCCc1ccncc1)[C@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2 169772753 IQMRBMJCLBFSSL-RUZDIDTESA-N 439.559 4.493 0 50 IIAA COc1cc(OC)c2cc(C(=O)N3C[C@@H](c4ccccc4Cl)OC[C@@H]3C)[nH]c2c1OC 170625001 WLSXCONGHQYKJL-RBZFPXEDSA-N 444.915 4.449 0 50 IIAA C[C@@H](NC(=O)CN1CCCC[C@H]1c1nc2ccccc2s1)c1ccc2c(c1)OCCO2 239439328 ZTVHNYJQXSQFLL-APWZRJJASA-N 437.565 4.472 0 50 IIAA COC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@]12C 257346987 KQUNCCJVTCFGQE-MXRGTBTFSA-N 434.573 4.292 0 50 IIAA CC(C)(C)OC(=O)N1C[C@@H]2CN(C(=O)COc3ccccc3-c3ccccc3)CC[C@H]2C1 328593803 LETGNGJEBGZISF-SFTDATJTSA-N 436.552 4.448 0 50 IIAA CN1C(=O)C[C@H](Nc2ncnc3cc(Br)ccc23)[C@H]1c1ccc(Cl)cc1 1875309421 PZAMHEXFJPISHH-FUHWJXTLSA-N 431.721 4.430 0 50 IIAA CCc1cnc(Cl)[nH]c1=N[C@@H]1CC[C@@H]2CN(C(=O)C3(Cc4ccccc4)CC3)C[C@@H]2C1 1875336416 CXJYGPUHUDWKKG-QHAWAJNXSA-N 439.003 4.176 0 50 IIAA CC(C)Cc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 1144206 YIJTWWACUNZUBJ-UHFFFAOYSA-N 426.504 4.415 0 50 IIAA COc1ccc(-c2[nH]ncc2[C@@H]2C[C@H]3CN(Cc4ccccc4C)C(=O)[C@]34CCCN24)cc1 12317037 DOSPOODCDMFZJD-DDZLNHKNSA-N 442.563 4.332 0 50 IIAA O=C1OCCN1CC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cccc(C(F)(F)F)c1 12470194 ZWERJIQDAMVBJB-NRFANRHFSA-N 443.425 4.113 0 50 IIAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)[C@H](C)n2nc(C)cc2C)CC1 12593538 BXSNNHPBSRPKGP-SFHVURJKSA-N 431.964 4.129 0 50 IIAA CCOC(=O)c1sc(N(C(=O)c2cc(C3CC3)nc3onc(C)c23)C2CC2)nc1C 13642269 SHHIIWBPKWDXLO-UHFFFAOYSA-N 426.498 4.159 0 50 IIAA CC(C)Cn1nc(C(=O)N2CCCC2)c2c1CC[C@H](NCCc1ccc(Cl)cc1)C2 14533182 QXHYTIKQCUQTSG-FQEVSTJZSA-N 429.008 4.118 0 50 IIAA CCOC(=O)[C@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cccc(OC)c2OC)C1 14980405 IQGMHSJKEPQWAV-DEOSSOPVSA-N 445.943 4.385 0 50 IIAA CSc1ccccc1N1C(=O)[C@@H]2C[C@H]1CN2C(=O)C1(c2ccc(Cl)cc2)CCC1 14982710 FYOJJZIZOJTKHW-HKUYNNGSSA-N 426.969 4.500 0 50 IIAA COc1ccc(NC(=O)c2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc1OC 59835286 ZRCMGZIIVNVXJQ-UHFFFAOYSA-N 431.536 4.278 0 50 IIAA CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H]1CCC[C@H]1c1ccc(C(F)(F)F)cc1 1875339020 TUOGQYFVQAGCCL-BDTNDASRSA-N 430.470 4.431 0 50 IIAA Cc1ccc(NC(=O)N[C@H]2CCN(c3cc(C(F)(F)F)nc(-c4ccncc4)n3)C2)cc1 1875389220 GPAOPLOJKHGMFH-KRWDZBQOSA-N 442.445 4.266 0 50 IIAA CC(C)S(=O)(=O)c1ccc2nccc(OCc3ccc(C(=O)N4CCCC4)cc3)c2c1 2325840229 URNLLKSWUBLXFJ-UHFFFAOYSA-N 438.549 4.232 0 50 IIAA CCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc2c1CCCCC2 670317 WPZTVMZYDFKHNX-UHFFFAOYSA-N 433.526 4.472 0 50 IIAA CCOc1ccccc1N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 827488 BOHZNJIRGIMXMU-UHFFFAOYSA-N 440.521 4.282 0 50 IIAA COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1Cl 980847 MHYILMSWFIZOCF-UHFFFAOYSA-N 443.352 4.041 0 50 IIAA Cc1ccc(N(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c(C)c1 1141470 FDSQWVAIHLYTIR-UHFFFAOYSA-N 434.867 4.380 0 50 IIAA CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3s2)sc2c1CCN(C)C2 2750993 GQNUBDSQPKPTIV-UHFFFAOYSA-N 447.607 4.253 0 50 IIAA CC(=O)c1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)c1 2871274 SMCNBNOSHNUWTG-UHFFFAOYSA-N 438.505 4.016 0 50 IIAA O=C(O)c1ccc(COc2ccc(/C=C3\NC(=S)N(c4ccccc4)C3=O)cc2)cc1 8438963 SWBUDXSZQYJUHF-STZFKDTASA-N 430.485 4.226 0 50 IIAA O=C(CC[C@]1(Cc2ccc(Cl)cc2)CCC(=O)N1)N[C@@H](c1cccnc1)C(F)(F)F 11791035 WCPGRGAYIDGLOJ-VQTJNVASSA-N 439.865 4.126 0 50 IIAA Cc1ccc(OCCN(C)C(=O)CC[C@@]2(Cc3ccc(Cl)cc3)CCC(=O)N2)cc1 11869018 BNPSXZCLMMLUEV-XMMPIXPASA-N 428.960 4.157 0 50 IIAA Cc1cccc2c(N3CCCC3)nc(CNS(=O)(=O)c3ccc4ccccc4c3)nc12 12048149 YXXFXSUHCMQZQZ-UHFFFAOYSA-N 432.549 4.170 0 50 IIAA O=C(Cn1c(=O)oc2ccccc21)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1F 12757920 QOJFDVNERPFTAH-VWLOTQADSA-N 441.462 4.389 0 50 IIAA COC(=O)c1ccc(CNc2nc(C)c(-c3ccn(-c4ccc5c(c4)OCO5)n3)s2)cc1 14977141 KLXGEOHMRUZHPZ-UHFFFAOYSA-N 448.504 4.432 0 50 IIAA CC1(C)C[C@H](C(=O)N2CCC[C@@H]3CN(C(=O)CCCc4ccccc4)CC[C@@H]32)CCO1 15068802 SMUFCHUQYCIZNG-ZLNRFVROSA-N 426.601 4.054 0 50 IIAA Cc1ccccc1OCCOc1ccc(Br)cc1/C=C1\SC(=N)NC1=O 15800359 CHTBELABUMMORR-BOPFTXTBSA-N 433.327 4.354 0 50 IIAA Cc1cc2n(n1)[C@H](C(F)F)C[C@H](C)N2C(=O)c1cc(-c2ccco2)nc2c1c(C)nn2C 20606274 HPLQQMASFBYUDT-LRDDRELGSA-N 440.454 4.287 0 50 IIAA COc1ccc(CCc2nc(-c3nnn4c3CO[C@H](c3ccc(Cl)cc3)C4)no2)cc1 169780689 MIORBUNCAYOVDB-IBGZPJMESA-N 437.887 4.047 0 50 IIAA CCCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)c2ccccc12 170615037 AASSAOCOSOUSGL-UHFFFAOYSA-N 440.565 4.148 0 50 IIAA C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Cl)cc4)cc3)C(=O)[C@@H]12 239309917 HXYXQUQMNOCQHZ-MMACOIQUSA-N 437.879 4.081 0 50 IIAA COc1ccc(CN(Cc2cccnc2)C(=O)c2ccc(-n3ccnc3)cc2)cc1OC 299764835 MXZWGNXAJQEUBB-UHFFFAOYSA-N 428.492 4.127 0 50 IIAA O=C(Nc1nc2ccc(Br)cc2[nH]1)c1ccc(-n2cnc3ccccc32)nc1 768422834 UTAKBUZOIRAQOB-UHFFFAOYSA-N 433.269 4.312 0 50 IIAA NC(=O)c1c(C2CCCCC2)csc1NC(=O)Cc1ccc(N2CCCC2=O)cc1 2325727579 ORLZEKKAJCRVDN-UHFFFAOYSA-N 425.554 4.203 0 50 IIAA CCOc1ccc(-c2nc(CC)c(C(=O)NCc3cccc(-c4nc[nH]n4)c3)s2)cc1 2325739580 NVJQVSGMOAYHIX-UHFFFAOYSA-N 433.537 4.486 0 50 IIAA Cc1ccc(C(=O)N=[S@]2(=O)CCCN(C(=O)C[C@H]3CCc4ccccc43)CC2)cc1F 2332238715 JGODNTPAALSBES-KKIUXKEOSA-N 442.556 4.095 0 50 IIAA COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c1 792483 KAMFTNPZTAQDSW-UHFFFAOYSA-N 443.352 4.041 0 50 IIAA Cc1nnc(SCC(=O)Nc2ccc(I)cc2C(C)C)s1 1117704 XKSGHAFNDGYNST-UHFFFAOYSA-N 433.340 4.305 0 50 IIAA CCOC(=O)C1=C(CSc2ccc(Cl)cc2)NC(=O)N[C@H]1c1ccc2c(c1)OCO2 1423124 DIZDZQOKPYWTEF-IBGZPJMESA-N 446.912 4.032 0 50 IIAA CCCOC(=O)c1cccc(NC(=O)c2cc3cc(Br)ccc3oc2=O)c1 1747843 JRDRIAIEXGQQEJ-UHFFFAOYSA-N 430.254 4.375 0 50 IIAA CCOC(=O)c1ccc(COC(=O)CCC(=O)Nc2ccccc2)c(Br)c1 2849678 PORWQCNYCFDFCP-UHFFFAOYSA-N 434.286 4.088 0 50 IIAA Fc1ccccc1CN1CCC(CN(Cc2ccc3nonc3c2)C[C@@H]2CCCO2)CC1 12763139 PBUJGNZPMWVERQ-QFIPXVFZSA-N 438.547 4.255 0 50 IIAA COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccccc4)cc3)CCOCC2)cc1 13627964 YXHHKYWMRDOMBR-UHFFFAOYSA-N 444.531 4.426 0 50 IIAA CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2ccccc2C12CCN(CC(C)(C)C)CC2 14879706 HGKWRSIIEOXADM-RPBOFIJWSA-N 436.596 4.331 0 50 IIAA Cc1ccc(-c2cc(C(=O)N3CCCC[C@@H]3c3cccnc3)cc(-n3cnnn3)c2)s1 14998390 BKVSPEQVVSNYQK-OAQYLSRUSA-N 430.537 4.462 0 50 IIAA Cc1ccc2nc(C)cc(C(=O)NC[C@H]3Cc4cc(F)cc(-c5cncnc5)c4O3)c2c1 19147001 AMSLLJHADYBMDN-LJQANCHMSA-N 428.467 4.181 0 50 IIAA COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccccc2)cc1CN1CCOCC1 19559198 BGVAWLOHHDAECK-VWLOTQADSA-N 429.520 4.299 0 50 IIAA CCOc1ccccc1N1CCN(Cc2nc(-c3cccc(OC)c3OC)oc2C)CC1 20454421 FLPDRNQSBOOQRF-UHFFFAOYSA-N 437.540 4.388 0 50 IIAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cnn(C)c3)nc21 20604311 QPHFRJBGKCLWMM-UHFFFAOYSA-N 447.442 4.261 0 50 IIAA C[C@H]1CN(CCC(=O)N2CCC([C@H](O)c3cccs3)CC2)Cc2cc(Cl)ccc2O1 39362164 JVKUDGHTPWGNNV-HJPURHCSSA-N 449.016 4.347 0 50 IIAA Cc1c(OCc2ccccc2)c(=O)c(I)cn1Cc1ccccc1 43827476 YOEWOYYRJBXOEZ-UHFFFAOYSA-N 431.273 4.389 0 50 IIAA Cc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC=C[C@H](C)[C@H]4C3=O)c2)cc1C 101889593 PGINAICVSKRJIB-POCHDABASA-N 431.488 4.045 0 50 IIAA C[C@H](CN(C(=O)c1ccncc1Cl)c1ccccc1)NC(=O)c1ccncc1Cl 465133721 ZAARDPFZXPEYAR-CQSZACIVSA-N 429.307 4.249 0 50 IIAA O=C(CSc1nc2ccccc2s1)N[C@@H](CO)c1ccccc1OC(F)(F)F 794261131 PKSNBWDXYXPDLY-ZDUSSCGKSA-N 428.457 4.137 0 50 IIAA NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O 1777699065 LPOALFWTLPKKNW-UHFFFAOYSA-N 427.323 4.308 0 50 IIAA CC1(C)CN(C(=O)OCc2ccccc2)[C@@H]1C(=O)Nc1cccc(-c2ccc(O)nc2)c1 2325853762 ALRUPAWJGNTQME-JOCHJYFZSA-N 431.492 4.440 0 50 IIAA O=C(c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Br)N1CCCC1 707195 ZQYCADCDASGCSX-UHFFFAOYSA-N 429.196 4.007 0 50 IIAA Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C 1131872 FKKRWJZUNHAPRA-UHFFFAOYSA-N 439.566 4.351 0 50 IIAA CCOC(=O)c1c(NC(=O)COc2c(C)cc(C)cc2Cl)sc(C(=O)OC)c1C 1156337 ATQKVQFJLGZZJF-UHFFFAOYSA-N 439.917 4.308 0 50 IIAA COc1ccccc1CCNC(=O)[C@@H]1CC12CCN(Cc1ccc3ncccc3c1)CC2 11912693 PPASBEVCAMPGQE-QHCPKHFHSA-N 429.564 4.204 0 50 IIAA CN(CCc1ccccn1)Cc1ccc(OC[C@H]2CCCN(C(=O)c3ccco3)C2)cc1 12152691 ITZJUZCGTNHMPX-QFIPXVFZSA-N 433.552 4.280 0 50 IIAA CC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)c3ccc4c5c(cccc35)CC4)C2)cc1 12385383 CVIJGZWHNLOJNR-OAQYLSRUSA-N 447.556 4.425 0 50 IIAA COc1cccc(CN2CCC(n3nccc3NC(=O)[C@H](OC)c3ccccc3)CC2)c1 12715526 IFHRQSQMXRXCHB-XMMPIXPASA-N 434.540 4.055 0 50 IIAA CC(C)=CCC[C@H](C)CN1CCC2(CC1)C(=O)N(CCN(C)C)C(=O)N2CCC(C)C 14530564 INOTVUSSZRKMHO-QFIPXVFZSA-N 434.669 4.075 0 50 IIAA Cc1ccccc1CN1CCN(c2cccc3c2C(=O)N(Cc2ccccc2F)C3=O)CC1 15008550 QPCZFBVGTBSLBK-UHFFFAOYSA-N 443.522 4.253 0 50 IIAA c1ccc(Cn2cc(CN3CCC(N4CCCC4)CC3)c(-c3ccc4c(c3)OCO4)n2)cc1 15078559 IHNTVZWQOOMMDK-UHFFFAOYSA-N 444.579 4.387 0 50 IIAA Cc1nn(CCCNS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)c(C)c1Br 19635585 KLEKYMRTQHMLKI-UHFFFAOYSA-N 442.423 4.173 0 50 IIAA CCc1cc2c(=O)n(NC(=O)CSCc3ccc(F)cc3Cl)c(=S)[nH]c2s1 19639612 MLXLYWANHHJPNI-UHFFFAOYSA-N 443.978 4.479 0 50 IIAA C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H](CC[C@H]3[C@@H]4CC(=O)[C@H]5CC(=O)CC[C@]5(C)[C@H]4C[C@H]31)[C@]2(C)O 137767127 HIDAYMRWVVNXAO-RQPUSEGUSA-N 427.629 4.095 0 50 IIAA biogenic CCc1c(C)nc(-c2ccc(Cl)cc2)n(CC(=O)Nc2cc(OC)cc(OC)c2)c1=O 169756955 KXLNHQWYRJYRNQ-UHFFFAOYSA-N 441.915 4.090 0 50 IIAA O=C(COc1ccc(C(=O)N[C@@H]2C[C@H]3OCCC[C@H]23)cc1)Nc1cccc(C(F)(F)F)c1 170603248 ZWCWLENOKPTIEH-VAMGGRTRSA-N 448.441 4.020 0 50 IIAA Cc1sc(CC(=O)Nc2ccc(Oc3ccc(S(N)(=O)=O)cc3)cc2)nc1C(C)C 170618087 MVWOIUQXGWOAOC-UHFFFAOYSA-N 445.566 4.196 0 50 IIAA CS(=O)(=O)c1ccc(NC(=O)CCN2c3ccccc3Sc3ccccc32)cn1 170641890 GXITYCIQKVLKPL-UHFFFAOYSA-N 425.535 4.117 0 50 IIAA COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4)[C@H]3C2=O)cc1 239046351 FOSNTVDHSDNFAX-BHIFYINESA-N 434.879 4.400 0 50 IIAA C[C@]12CCC(=O)C[C@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](C(=O)COC(=O)CCC(=O)O)CC[C@H]12 245310755 KLRNMIUKAXHHFS-HZBFKPTESA-N 432.557 4.192 0 50 IIAA biogenic COc1cccc([C@H](O)CNC(=O)[C@@H]2CCCC[C@H]2c2nc3cc(Cl)ccc3[nH]2)c1 252511562 HZAGFLZZQOKFIY-DBXWQHBBSA-N 427.932 4.349 0 50 IIAA Cc1ccc([C@@H](NC(=O)N2CCc3ccccc3C2)c2cccc(S(C)(=O)=O)c2)cc1 466247637 CFDDSUWHGBKBSX-XMMPIXPASA-N 434.561 4.256 0 50 IIAA O=C(N[C@H]1COc2c(F)cc(F)cc2C1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 1337441075 FBWJLQJZRPUBJR-KNQAVFIVSA-N 435.426 4.153 0 50 IIAA O=C(Nc1ccccc1N1CCc2ccccc2C1)C(=O)N1CC[C@@H]1Cc1ccccc1 1875264769 KRTYIKPRQMKNPC-HSZRJFAPSA-N 425.532 4.031 0 50 IIAA C[C@@H]1CN(C(=O)C23CC4CC(CC(C4)C2)C3)CC[C@@H]1CN=c1[nH]nc(C(C)(C)C)s1 1875336862 OEOFZSJATQLKEQ-XKNIAVOMSA-N 430.662 4.370 0 50 IIAA CCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2)sc2c1C[C@H](C(C)C)OC2 985785 ZMKPIAINRVCEQF-OAHLLOKOSA-N 432.567 4.149 0 50 IIAA Cc1cc(I)ccc1NC(=S)NC(=O)c1ccc(Cl)cc1 1167116 WSRDNPIZOMNDJK-UHFFFAOYSA-N 430.698 4.380 0 50 IIAA C[C@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(Cl)c2)cc1)c1ccccc1 2838310 RNAJPBFNYWKMSQ-INIZCTEOSA-N 444.940 4.397 0 50 IIAA O=C(c1cnn2c1N[C@H](c1ccco1)C[C@H]2C(F)(F)F)N1CCN(c2ccccc2)CC1 3012921 HJRMRSMWWPFLOC-HKUYNNGSSA-N 445.445 4.099 0 50 IIAA CC(=O)c1ccc(NC(=O)CSc2nc(C)c(Cc3ccc(Cl)cc3)c(=O)[nH]2)cc1 4621080 IGDYABKVFYYFKE-UHFFFAOYSA-N 441.940 4.256 0 50 IIAA O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)Nc1cccnc1 6244994 LLMNXZLOXNRJGV-UHFFFAOYSA-N 436.320 4.222 0 50 IIAA COc1cccc(CNC(=O)CC[C@@H]2CCCN(C(=O)c3ccc4cccc(F)c4n3)C2)c1 11878889 LQEWBYDYFLIGPT-SFHVURJKSA-N 449.526 4.331 0 50 IIAA Cc1c(C(=O)NCCc2ccc(Cl)cc2)sc2ncnc(NC[C@H]3CCCO3)c12 11908817 DAEVMQFAAROEEE-MRXNPFEDSA-N 430.961 4.217 0 50 IIAA Cc1c(C(=O)N(C)C2CCN(C)CC2)sc2ncnc(N[C@H](C)c3cccs3)c12 12097189 ZWGSUTOIGVTTBR-CQSZACIVSA-N 429.615 4.401 0 50 IIAA CN(Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)COc2ccccc2)CC1 12152230 ALTAIULUHICPRB-MHZLTWQESA-N 443.591 4.442 0 50 IIAA Cc1cnc(SCc2ccccn2)nc1[C@@H]1CCCN(C(=O)Cc2c(C)noc2C)C1 12183190 FEJJOJDIQVLJPY-GOSISDBHSA-N 437.569 4.026 0 50 IIAA CCCCc1nc(CN2CCC[C@@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c[nH]1 12316757 OJTWEPVTVVWIKP-IBGZPJMESA-N 442.604 4.078 0 50 IIAA CCn1ccnc1CN1CCC[C@H](C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)C1 12447274 XTTIFTZUJWRKCD-IBGZPJMESA-N 428.540 4.297 0 50 IIAA CN1CCC(N(C)Cc2cccc(OC[C@H]3CCCN(C(=O)c4cccs4)C3)c2)CC1 14967839 DISLECHIJYRKED-NRFANRHFSA-N 441.641 4.205 0 50 IIAA COc1cccc(-n2cc(CN(C)[C@H]3CCC(=O)N(Cc4ccccc4F)CC3)cn2)c1 14984172 RYKSTHSMGNFSGS-NRFANRHFSA-N 436.531 4.033 0 50 IIAA O=c1c2c3c(sc2ncn1Cc1ccccn1)C[C@@H](NCc1ccccc1Cl)CC3 19799428 VASYEMSTTHDVSN-INIZCTEOSA-N 436.968 4.202 0 50 IIAA O=C(NC1CC1)C1CCN(C2CCN(CC(c3ccccc3)c3ccccc3)CC2)CC1 20210897 VFQMXDKMWPYKJL-UHFFFAOYSA-N 431.624 4.274 0 50 IIAA CS(=O)(=O)Nc1ccccc1C1=NN(C(=O)c2cccc(Cl)c2)[C@@H](c2ccco2)C1 225516064 YACPJNLTQWOMEU-LJQANCHMSA-N 443.912 4.296 0 50 IIAA CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4F)N(c4ccccc4)O[C@H]3C2=O)cc1 230037042 ZPTSNQBCAKAQMC-YTFSRNRJSA-N 432.451 4.276 0 50 IIAA O=C(NC[C@H](O)C1CCCC1)c1cc(-c2ccncc2)nc2ccc(Br)cc12 1875259235 LGTLXQDVYKPHST-NRFANRHFSA-N 440.341 4.340 0 50 IIAA C[C@@H]1Oc2c(F)cccc2[C@@H]1NC(=O)CCCCC(=O)N[C@@H]1c2cccc(F)c2O[C@H]1C 2325743206 AXEAIUKXKSWGNI-GKHNXXNSSA-N 444.478 4.102 0 50 IIAA COc1cccc(N(CC(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)c2ccc(C)cc2)c1 1120322 LTGYRVVJTBNILM-UHFFFAOYSA-N 446.475 4.116 0 50 IIAA Cc1cc(NC(=O)CSc2nnc(Cc3ccccc3)n2C)ccc1Br 1136921 XTTZZVJFZRGCQH-UHFFFAOYSA-N 431.359 4.208 0 50 IIAA COc1cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)c(Br)cc1O 1142611 OMJVKRXEFIFXRL-PXNMLYILSA-N 436.283 4.413 0 50 IIAA COc1ccc(C(=O)N[C@H](NC(=S)Nc2cccc(C)c2)C(Cl)(Cl)Cl)cc1 1232325 HPLIYIPJDDYCTN-MRXNPFEDSA-N 446.787 4.416 0 50 IIAA COc1cccc2cc(C(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)c(=O)oc12 1424342 LBOVAWITOIQVAT-UHFFFAOYSA-N 433.291 4.071 0 50 IIAA O=C(Nc1cccc(O)c1)[C@@H](Cc1ccccc1)N1C(=O)c2cccc3cccc(c23)C1=O 8685599 FGMQQTLUGPSKQV-HSZRJFAPSA-N 436.467 4.391 0 50 IIAA CCOc1ccc2nc(N3CCC(N4CCC([C@@H](O)C(C)C)CC4)CC3)nc(C)c2c1 12004231 CVXZSGWURFVBHK-DEOSSOPVSA-N 426.605 4.035 0 50 IIAA CC[C@@H](C)CNc1cc(C(=O)Nc2cccc(OC)c2)cc(S(=O)(=O)N2CCCC2)c1 14732262 ACGOZFHCSWMWIZ-QGZVFWFLSA-N 445.585 4.190 0 50 IIAA COc1cc2nc(N(C)C)c(CNCCc3ccccc3Cl)cc2c(OC)c1OC 15005077 BHGBAHAQNWUMKF-UHFFFAOYSA-N 429.948 4.312 0 50 IIAA COCc1ccc(CN(CC2CCN(C3Cc4ccccc4C3)CC2)C[C@@H]2CCCO2)o1 15078080 NFVYXIWYJMYMCB-VWLOTQADSA-N 438.612 4.286 0 50 IIAA O=C(OCc1ccc(Br)cc1)c1cccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1 16247323 AYLWBDPEIRUBNA-OALUTQOASA-N 440.293 4.262 0 50 IIAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCCn4ccnc4)cc3n2)s1 16400565 MJSMJPWKJDEJJH-UHFFFAOYSA-N 448.474 4.056 0 50 IIAA COc1ccc(O[C@H](C)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 19849739 OTALUNUYQDVURD-OAQYLSRUSA-N 430.548 4.396 0 50 IIAA O=C(Nc1ccc(Br)cc1)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1 101079033 ARBNYEJGGHGLPK-OYUDYFSCSA-N 439.309 4.237 0 50 IIAA COc1ccc(C)cc1[C@H](C)NC(=O)[C@H]1CCCN1C(=O)c1ccc(Br)cc1 109880898 ZKWTUIDOCNHRCV-HNAYVOBHSA-N 445.357 4.248 0 50 IIAA Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc2nc3c(s2)CCC3)c2ccccc21 263584779 AMMUFWDLZHAHBC-KRWDZBQOSA-N 440.569 4.198 0 50 IIAA biogenic Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc2ccc(Cl)cn2)c2ccccc21 263588306 RPMVEHFUUDCFHM-KRWDZBQOSA-N 428.920 4.301 0 50 IIAA Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)N1CCn2c(C3CCCC3)nnc2[C@@H]1C 476963809 RXPFZINIIJTHNW-IBGZPJMESA-N 447.587 4.084 0 50 IIAA Cc1sc(NC(=O)c2ccc3c(=O)n(C)c(S)nc3c2)nc1-c1ccc2c(c1)CCC2 742805782 DDBKQWKKVYCDOT-UHFFFAOYSA-N 448.573 4.395 0 50 IIAA FC(F)(F)c1cc(N2CC[C@@H](c3ccccn3)C2)nc(N2CC[C@@H](c3ccccn3)C2)n1 798416869 RAMLVFIYKQOIJK-IAGOWNOFSA-N 440.473 4.273 0 50 IIAA COC(=O)c1c(NC(=O)COc2ccccc2C(C)(C)C)sc2c1[C@@H](C(=O)OC)CC2 729953 BVCOGQFJTOPAPL-ZDUSSCGKSA-N 445.537 4.053 0 50 IIAA Cc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 1196097 LEXNYPFKOUWDGT-UHFFFAOYSA-N 444.896 4.400 0 50 IIAA COc1ccccc1-c1nnc2sc(-c3ccccc3I)nn12 8453210 RDZSCCIBXFCPGX-UHFFFAOYSA-N 434.262 4.133 0 50 IIAA O=C(c1cn([C@H]2CCCN(Cc3ccc(-c4ccc(Cl)cc4)o3)C2)nn1)N1CCCC1 12129797 DMCKBESPTHDOPO-IBGZPJMESA-N 439.947 4.265 0 50 IIAA CO[C@H]1[C@H](NC(=O)c2ccco2)c2ccccc2C12CCN(C1CCSCC1)CC2 14960164 ARMBCTBDBBPKAM-YADHBBJMSA-N 426.582 4.009 0 50 IIAA COc1cccc(CC(=O)N2CC[C@@H]3[C@H](CCCN3C(=O)c3sccc3Cl)C2)c1 14974442 VWVOAHCWOOKAKZ-VQIMIIECSA-N 432.973 4.106 0 50 IIAA CCOC(=O)N1CCN(Cc2nc(N[C@@H](C)c3ccc(F)cc3)c3ccccc3n2)CC1 14995832 DKFXFOXTXDGINH-KRWDZBQOSA-N 437.519 4.216 0 50 IIAA O=S(=O)(c1cc(Cl)c(Cl)cc1Cl)N1CCN(Cc2cccs2)CC1 17094612 PPFBVCCLTITHHA-UHFFFAOYSA-N 425.790 4.215 0 50 IIAA CC(C)[C@@H](NC(=O)CCn1cnc2ccccc2c1=O)c1nc2ccccc2n1C(C)C 334162411 SXVSQWCLFPZTNM-HSZRJFAPSA-N 431.540 4.231 0 50 IIAA C[C@@H]1CN(c2nnc(-c3nnc(O)c4ccccc34)n2C[C@@H]2CCCCO2)[C@H]2CCCC[C@@H]12 461854946 QQKJYCHHMNCCEW-WKRCXCSHSA-N 448.571 4.178 0 50 IIAA CC(C)[C@H](NC(=O)NCCc1ccc(S(C)(=O)=O)cc1)c1cccc(C(F)(F)F)c1 1875261057 WATFRVFGKZWUHG-IBGZPJMESA-N 442.503 4.348 0 50 IIAA OCC[C@@H](NCc1cc2c(c(-c3ccncc3)c1)OCO2)c1ccccc1Br 1875267074 NKKOOTGHUKCEME-HXUWFJFHSA-N 441.325 4.453 0 50 IIAA O=C(Nc1cccc(-n2cccn2)c1)C(=O)NC1(Cc2ccc(Cl)cc2Cl)CCC1 2325820363 QSFHPIHUFBYANU-UHFFFAOYSA-N 443.334 4.399 0 50 IIAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cccc(O)c4)cc3n2)cc1 825526 NTVPNMFKAGPNSP-UHFFFAOYSA-N 428.370 4.382 0 50 IIAA CCOC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(O[C@@H](C)CC)c(OC)c2)C1=O 979826 PEGIRFMXKVZJSR-ZRRZQRFHSA-N 427.906 4.125 0 50 IIAA Cc1cccc(Nc2ccc(N3CCN(C(=O)Nc4cccc(Cl)c4C)CC3)nn2)n1 11697251 IGGRBUMHGQATEV-UHFFFAOYSA-N 437.935 4.240 0 50 IIAA COc1ccc(CN(C)C[C@H]2CCCN(CCc3ccc(F)cc3)C2)c(OC)c1OC 11698552 RXAMPQMIJXZLCC-HXUWFJFHSA-N 430.564 4.238 0 50 IIAA CSc1nnc(CNC(=O)c2cccc(-n3nc(C)cc3C)c2)n1-c1ccccc1C 12132964 SVEDBTWUGTVRRX-UHFFFAOYSA-N 432.553 4.030 0 50 IIAA Cc1nc2cc(OCc3cc(C(=O)N(C)C[C@@H]4Cc5ccccc5O4)no3)ccc2s1 12572932 FCALTJIMPQTIGB-KRWDZBQOSA-N 435.505 4.247 0 50 IIAA O=C(COc1cccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1)c1ccc(Br)cc1 100838686 JPZODDCFKCFDAL-RTBURBONSA-N 442.309 4.390 0 50 IIAA COC(=O)[C@@H](c1c(F)cccc1Cl)N1CCC(c2nc(-c3ccccn3)no2)CC1 170594144 KFESNZYLVPLBIV-GOSISDBHSA-N 430.867 4.018 0 50 IIAA COc1cccc(C2=NN(S(C)(=O)=O)[C@H](c3cc4cccc(OC)c4nc3Cl)C2)c1 170612505 HBFOMJSNUGDPHE-SFHVURJKSA-N 445.928 4.016 0 50 IIAA C[C@H](Oc1ccc(Cl)cc1Br)C(=O)N1CCC[C@@H]1[C@@H]1CCCC[C@H]1O 241644470 PRAVPOLHNVFSPT-GUDXXQAFSA-N 430.770 4.412 0 50 IIAA COc1ccccc1[C@H](NC(=O)[C@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)c1nccn1C 248123092 KSBWKYKNPQXGQJ-BJLQDIEVSA-N 429.442 4.457 0 50 IIAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](OC(=O)CCN5CCOCC5)CC[C@@]43C)[C@H]1CCC2=O 252695303 YABJRYQKQLPLQE-RUNZLFIYSA-N 429.601 4.152 0 50 IIAA biogenic COc1cccc2c1NC(=O)C[C@H]2C(=O)Nc1cc(C)ccc1NC(=O)c1ccccc1 824801428 WZLSGVUZOUJFHK-GOSISDBHSA-N 429.476 4.320 0 50 IIAA O=C(NC[C@H]1COc2ccccc2C1)N[C@@H](Cn1cnc2ccccc21)c1ccc(F)cc1 916197341 IZEDVLBRKCOWQU-MBSDFSHPSA-N 444.510 4.467 0 50 IIAA c1cc(CN2CCc3nc[nH]c3[C@H]2c2cccnc2)cc(OCCCN2CCCCC2)c1 1506430773 YIUZFPMVRRGCHP-AREMUKBSSA-N 431.584 4.207 0 50 IIAA O=C(N[C@H]1CCc2c(Br)cccc21)C(=O)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 2325723902 WZXIPYGTENBZFM-RFUYNDQBSA-N 447.760 4.268 0 50 IIAA O=C(C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21)c1ccc2c(c1)OCO2 1069734 OYTDHBOHEWNELP-RUZDIDTESA-N 449.890 4.119 0 50 IIAA O=C(NC1CCCCC1)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1 1149941 XRRWGVPBMFRRJS-UHFFFAOYSA-N 437.359 4.312 0 50 IIAA CCOC(=O)c1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(C)(c4ccccc43)[C@H]2C1=O 2967498 WUUMRXLAYWDUKN-MSSGHMPVSA-N 437.495 4.434 0 50 IIAA CCS(=O)(=O)c1ccc(O)c(NC(=O)c2cc(-c3ccc(Cl)cc3Cl)[nH]n2)c1 13960116 RWKMNOSJEPMSKW-UHFFFAOYSA-N 440.308 4.135 0 50 IIAA Cc1ccccc1CN1CCC(CN(C[C@@H]2CCCO2)C(=O)c2cnn(C(C)C)c2)CC1 14968166 DXJDIVCVJAGRIC-VWLOTQADSA-N 438.616 4.306 0 50 IIAA CC[C@H](NC(=O)c1cc(OC)ccc1OC1CCN(C(C)=O)CC1)c1ccc(F)cc1 14977862 BALMHNIPSYJUDX-QFIPXVFZSA-N 428.504 4.105 0 50 IIAA Cc1ccc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccccc3F)C4=O)CC2)s1 15008940 SLSZUHAZJZFZDR-UHFFFAOYSA-N 449.551 4.314 0 50 IIAA CCC(=O)Nc1cc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3cccc(C)c3C)n2)ccc1C 16647714 DBZPOEQJMNUHIL-SFHVURJKSA-N 432.524 4.384 0 50 IIAA O=C(NCc1ccccc1)c1c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)sc2c1CCCC2 17102470 GNJFAGZTGDIDKU-DLBZAZTESA-N 438.549 4.162 0 50 IIAA CC(=O)c1cccc(CN(Cc2ccncc2)CC2CCN(C3CCN(C)CC3)CC2)c1 19791484 MKKCACZXKOLTJL-UHFFFAOYSA-N 434.628 4.093 0 50 IIAA CCc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CSc2nncn2C)cc1 19939240 XZNJGMOCGGMROS-HSZRJFAPSA-N 431.565 4.125 0 50 IIAA COC(=O)[C@@H](NC1CCN(c2ccc(NC(=O)C3CCCC3)cc2)CC1)c1ccccc1 20149470 PGYJYIANDNFHLP-DEOSSOPVSA-N 435.568 4.288 0 50 IIAA CC1(C)C=C(CN2CCN(c3ncccn3)CC2)c2ccccc2N1C(=O)c1ccccc1 169681477 KGBVWWAIWIDIDW-UHFFFAOYSA-N 439.563 4.121 0 50 IIAA O=C(NCCc1csc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)n1)[C@H]1C[C@H]1c1ccccc1 225629365 RUSBALDBXGUUSG-LNRXMEIDSA-N 431.561 4.348 0 50 IIAA 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 257347268 BPYSIBBIDTVCQX-MXCBOYSLSA-N 434.617 4.135 0 50 IIAA Cc1cc(OC(=O)[C@H](c2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)ccc1Cl 257371812 FXLOIDRFKSYSIM-ACOSIKIGSA-N 447.918 4.348 0 50 IIAA FC(F)(F)c1cnc(-c2cc3c(c(OC[C@H]4CCCO4)c2)OCCNC3)c(Cl)c1 299776221 MEIABWQNBYASCC-OAHLLOKOSA-N 428.838 4.461 0 50 IIAA CCCNC(=O)Nc1cccc(OC(=O)c2ccc(Oc3ccc(C(N)=O)cc3)cc2)c1 729904925 SPPOKDNKECKOEK-UHFFFAOYSA-N 433.464 4.329 0 50 IIAA CC1=C(C(=O)Nc2ccc(C)c(C)c2)[C@@H](c2cccc(Br)c2)NC(=S)N1 1172910 HHNVXOZDHBSZRD-GOSISDBHSA-N 430.371 4.497 0 50 IIAA COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(C)c2)ccc1OC(C)=O 1232624 MKHALSBMZLSUHW-JCMHNJIXSA-N 444.487 4.339 0 50 IIAA COC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc2c1CCCCCC2 2081336 SOMNXGTVRSKXKS-UHFFFAOYSA-N 433.526 4.472 0 50 IIAA CCOC(=O)[C@](O)(c1ccc2nc(NC(=O)Nc3ccccc3)sc2c1)C(F)(F)F 2869432 LIURNEXKLONTHV-GOSISDBHSA-N 439.415 4.253 0 50 IIAA CCCCOc1ccccc1[C@@H]1NC(=O)NC(C)=C1C(=O)OCC(Cl)(Cl)Cl 8768774 IYUHVEISVSYNPZ-HNNXBMFYSA-N 435.735 4.407 0 50 IIAA CC(C)c1cc(C(=O)N(CC2CCN(Cc3ccccc3F)CC2)C[C@H]2CCCO2)on1 11873741 NBCBLSSBMTWUQO-OAQYLSRUSA-N 443.563 4.471 0 50 IIAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3cc(F)ccc3F)C2)c(OC)c1 12440755 ZCOANTGMPCLEBU-KRWDZBQOSA-N 432.511 4.291 0 50 IIAA O=C(CC[C@H]1CCCN(C(=O)CCOc2ccccc2)C1)NCc1ccc(F)c(F)c1 12459313 AXHXAJIMIUECGG-GOSISDBHSA-N 430.495 4.069 0 50 IIAA Cc1ccccc1CN1CCC(CN(C[C@@H]2CCCO2)C(=O)c2cc(C3CC3)on2)CC1 12590972 BGDCOWYMEPAADF-QHCPKHFHSA-N 437.584 4.394 0 50 IIAA CN(C(=O)C[C@@]1(c2ccccc2F)CC(=O)N(C2CCCCC2)C1=O)C1CCCCC1 14879747 GMDLODCFQGXZEL-VWLOTQADSA-N 428.548 4.336 0 50 IIAA Cc1csc([C@@H](C)N(C)Cc2cnc(S(=O)(=O)C(C)C)n2CCc2ccccc2)n1 15065562 SBZUSVFDRNDZKF-GOSISDBHSA-N 446.642 4.266 0 50 IIAA CCOc1ccccc1NC(=S)N1CCN(C(=S)Nc2ccccc2OCC)CC1 16215768 OUYJLYGPQNWYRZ-UHFFFAOYSA-N 444.626 4.195 0 50 IIAA COCCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OCCOC 26183578 LMNRGGOFCABQAE-UHFFFAOYSA-N 448.317 4.186 0 50 IIAA C[C@H]1CN(c2ccc(NC(=O)N(Cc3cccnc3)C[C@H]3CCCO3)cc2F)C[C@@H](C)O1 229836235 XKESFJMTYGBTKX-LVCYWYKZSA-N 442.535 4.047 0 50 IIAA CCC(=O)c1ccc(OC[C@H](O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1 241121802 JEAIKYLDUVSQGX-IRLDBZIGSA-N 425.525 4.017 0 50 IIAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1C=C[C@H]3[C@]34C=C[C@]13c1ccccc1CC4)C2 248327870 AQWIAAMMLAJPQK-YWNDMBKUSA-N 441.575 4.305 0 50 IIAA Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)N=c3nc(Cc4ccccc4)[nH]s3)c12 410394138 UXJXQPQEHGUNPK-UHFFFAOYSA-N 446.561 4.122 0 50 IIAA C[C@@H]1CCC[C@H]1CNC(=O)N(C)Cc1cccc(Br)c1OCC(C)(C)O 466704822 SGZYUEBYOPYNQL-CABCVRRESA-N 427.383 4.176 0 50 IIAA O=S(=O)(Nc1cc(-c2cccnc2)[nH]n1)c1ccc2cc(Br)ccc2c1 479150617 NDVVNZLYFIEPPP-UHFFFAOYSA-N 429.299 4.188 0 50 IIAA CC1=C(CCN2C[C@@H]3[C@H](CNC(=O)Cc4cccnc4)[C@H]4CC[C@]3(C2)O4)C(C)(C)CCC1 1704342832 QQCWSBVEHWJJOQ-UCXAEWMPSA-N 437.628 4.136 0 50 IIAA C[C@@H](C(=O)Oc1ccc2c(c1F)CCC2=O)[C@@H](C)C(=O)Oc1ccc2c(c1F)CCC2=O 2325733332 GHJSCRJKKJILLY-VXGBXAGGSA-N 442.414 4.006 0 50 IIAA O=C(Cc1ccc(Cl)cc1)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1 724999 LPZSSXVHIJVEQS-UHFFFAOYSA-N 433.939 4.484 0 50 IIAA O=C(O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3)c2)cc1 805476 OFNULMHYNDEIAH-UHFFFAOYSA-N 430.869 4.091 0 50 IIAA O=C(N[C@H](NC(=S)Nc1ccccc1O)C(Cl)(Cl)Cl)OCc1ccccc1 3130609 XYDOBODYRMXZKS-AWEZNQCLSA-N 448.759 4.301 0 50 IIAA CCOC(=O)C[C@H](NC(=O)c1ccc(OCC)c(OCC)c1)c1ccc(OCC)cc1 4601337 XDKZKTQCFXJBRC-FQEVSTJZSA-N 429.513 4.307 0 50 IIAA CCCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(C)c(C)c3)cc2Cl)CC1 8832524 DOYIWZZMXJDVCS-UHFFFAOYSA-N 443.975 4.423 0 50 IIAA CCCCn1c(CN(C)CCC2CCOCC2)cnc1S(=O)(=O)C1CCCCC1 12304713 DFIZDTJUWKWOQJ-UHFFFAOYSA-N 425.639 4.038 0 50 IIAA CC(=O)Nc1cc(-c2ccc(=O)n([C@H](C)C(=O)Nc3cccc(Cl)c3C)n2)ccc1C 16649805 KQJTUNZRSBZZIT-OAHLLOKOSA-N 438.915 4.339 0 50 IIAA O=C(N[C@H]1CCCN(c2cc(-c3ccccc3)n[nH]2)C1)c1cccc(Br)c1 169753348 PFQUDCCKEMDGFN-SFHVURJKSA-N 425.330 4.238 0 50 IIAA CCCCc1cc(=O)oc2cc(C)cc(O[C@H](C)C(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)c12 238899593 GTDLOAQTYBOVIN-KZNAEPCWSA-N 443.540 4.219 0 50 IIAA biogenic CC[C@H](C)N1C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc(Cl)cc4C=C[C@H]3[C@@H]2C1=O 245257026 VTIPBHAMWXBXQO-SDTQGNRXSA-N 434.923 4.207 0 50 IIAA NC(=O)[C@@H](NC(=O)NCC1(c2cc(F)cc(C(F)(F)F)c2)CC1)c1ccc(Cl)cc1 1357140074 YSPZIMBUCPQWML-INIZCTEOSA-N 443.828 4.055 0 50 IIAA Cn1cc(-c2cccc(CNC(=O)NCc3cccc(OCc4ccccn4)c3)c2)cn1 1875254364 YUNBUMFHGYHKAO-UHFFFAOYSA-N 427.508 4.061 0 50 IIAA O=C(N=[S@]1(=O)CCCN(c2nc3cccc(F)c3o2)CC1)[C@H]1CCc2cc(F)ccc21 2332239190 ZRHINJIOOCMIMT-MYGHRHJXSA-N 445.491 4.041 0 50 IIAA COc1cccc([C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)OC3)c1OC 1429743 ZJGAFHGPYLGWIH-OAHLLOKOSA-N 433.382 4.054 0 50 IIAA COc1cc(O)ccc1CN1CCC2(CC1)C[C@@H]2C(=O)N1CC=C(c2ccccc2)CC1 11783603 GUJMFXLLKJQWPI-XMMPIXPASA-N 432.564 4.319 0 50 IIAA O=c1c2c3c(sc2ncn1Cc1ccccc1Cl)C[C@@H](N1CCSCC1)CC3 12036293 UGRYOVURMCCOCP-HNNXBMFYSA-N 432.014 4.066 0 50 IIAA COc1ccc(CN(C[C@@H]2CCCO2)C(=O)C2CCCCC2)cc1OCC1(C)COC1 15072171 PSKWZSWMLNNJLX-NRFANRHFSA-N 431.573 4.198 0 50 IIAA CCOC(=O)c1c(NC(=O)CSc2nnc(C3CCCC3)n2C)sc2c1CCCC2 19648041 VZMWQSKNZMCMBR-UHFFFAOYSA-N 448.614 4.321 0 50 IIAA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1F)c1ccc(Cl)cc1 22146491 HVCIWYMUPLHVAR-FQEVSTJZSA-N 439.874 4.344 0 50 IIAA Cc1cc(N2CCCCC2)nc(N2CCN(C(=O)Nc3ccc4ccccc4c3)CC2)n1 65364253 ULWOHTPFFZRCRR-UHFFFAOYSA-N 430.556 4.283 0 50 IIAA CC(C)NC1CCN(c2cc(N3CCC(NC(C)C)CC3)nc(-c3ccccc3)n2)CC1 225539922 QVQUXSGNTBRYBK-UHFFFAOYSA-N 436.648 4.077 0 50 IIAA CC[C@H]1Cc2ccccc2CN1C(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O 1875305723 ZONPIQKJFMUTKJ-FQEVSTJZSA-N 429.545 4.489 0 50 IIAA Cc1c(C(=O)O)cnn1-c1ccc(C(=O)N(Cc2ccc(O)cc2)Cc2ccco2)cc1 2325841526 YPMWMDQJGXTBFE-UHFFFAOYSA-N 431.448 4.020 0 50 IIAA CCCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3SCCC(=O)N32)cc1OCC 2502875 LEYSFZUZPUBSJF-NRFANRHFSA-N 446.569 4.476 0 50 IIAA COc1c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)ccc(Cl)c1Cl 2843544 OLPLOEXVCOAXFB-UHFFFAOYSA-N 435.760 4.166 0 50 IIAA CSc1ccccc1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1 2848120 ZJABVKKNTJVTNQ-UHFFFAOYSA-N 444.553 4.377 0 50 IIAA Cn1c(=O)c2c(-c3ccc(Cl)cc3)n(-c3cc(N)c(Cl)cc3Cl)cc2n(C)c1=O 12428139 WMRMJCWFRAGNHN-UHFFFAOYSA-N 449.725 4.237 0 50 IIAA O=C(c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)N1CCOc2ccccc2C1 12434745 XEPJUOHEFHOSPB-UHFFFAOYSA-N 443.547 4.160 0 50 IIAA O=C(c1cc(C2CC2)on1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CCCO1 12467943 ZCPWJGMZOXQEKA-NRFANRHFSA-N 441.547 4.225 0 50 IIAA COCC(=O)Nc1c(C(=O)OC)n(CCC(C)C)c2ncc(NCc3cccs3)cc12 14539599 FTMYMSWYZONPCL-UHFFFAOYSA-N 444.557 4.128 0 50 IIAA c1ccc(-c2nc3c(c(N4CCN(Cc5cccc(-n6cccn6)c5)CC4)n2)CCC3)cc1 15068722 FITDVLKSEAQBJH-UHFFFAOYSA-N 436.563 4.140 0 50 IIAA O=C(NCc1ccccc1)/C(=C\c1ccccc1)NC(=O)c1ccc(Br)o1 16183192 CUHVYDRRQRHGPA-GHRIWEEISA-N 425.282 4.129 0 50 IIAA CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)OC)C(C)C 27079783 UJTNRXYTECQKFO-QHCPKHFHSA-N 449.555 4.250 0 50 IIAA in-vitro COc1cc(OC)c2cc(CN3CCc4c(ncn4CCc4ccccc4)C3)cnc2c1 170593523 GDSXMIZKKCMHJJ-UHFFFAOYSA-N 428.536 4.250 0 50 IIAA COc1cc2cc(C(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@@H]56)[C@@H]43)[nH]c2cc1OC 409413933 GOUTZQWACIUWLS-DZNWXHPMSA-N 435.568 4.220 0 50 IIAA biogenic O=C(NCc1ccc(N2CCNC2=O)cc1)Nc1cccc(NC(=O)Nc2ccccc2)c1 1464968031 FHPFJDTUTVGGAA-UHFFFAOYSA-N 444.495 4.182 0 50 IIAA O=C1CCCc2cc(S(=O)(=O)N(Cc3ccccc3)C3Cc4ccccc4C3)ccc2N1 1776005305 GWTKFBZKTZMBTE-UHFFFAOYSA-N 446.572 4.320 0 50 IIAA COc1ccc(O[C@H]2C(=O)N(CCc3ccc(F)cc3)[C@H]2c2ccc3c(c2)OCO3)cc1 1112857 KQHAWTIHCSONGS-BJKOFHAPSA-N 435.451 4.137 0 50 IIAA O=C(COc1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(C(=O)O)c(Cl)c1 1159395 MEYMHADGYWXDKQ-UHFFFAOYSA-N 433.700 4.237 0 50 IIAA COC(=O)c1ccccc1NC(=O)c1cccc(NC(=O)COc2ccccc2Cl)c1 9225109 VDCQOTKECXJWJN-UHFFFAOYSA-N 438.867 4.396 0 50 IIAA C[C@@H](Cc1cnccn1)NC(=O)c1csc2nc(-c3cccc(C(F)(F)F)c3)cn12 12300969 WKPCBACININPRK-LBPRGKRZSA-N 431.443 4.233 0 50 IIAA CO[C@H](c1ccccc1)c1nnc(CCC(=O)NCCc2ccc(C(F)(F)F)cc2)o1 12594828 QUDBQWHBDSSPON-HXUWFJFHSA-N 433.430 4.116 0 50 IIAA 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 13540464 OTZRAYGBFWZKMX-FGYPYEKDSA-N 439.618 4.311 0 50 IIAA in-vitro O=C(N[C@H]1CCCN(c2cc(-c3ccccc3)n[nH]2)C1)c1ccccc1Br 169753293 BQFOGWBYIMXSQJ-INIZCTEOSA-N 425.330 4.238 0 50 IIAA Cc1sc(NC(=O)[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)O)c(C(=O)NC2CCCCC2)c1C 239235588 WGYHLOSQUOFJSW-ILRDRHFLSA-N 430.570 4.279 0 50 IIAA CN(CC(=O)Nc1ccccc1OC(F)F)[C@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O 240871475 IKVIVPYVYSTGPV-QAPCUYQASA-N 431.266 4.123 0 50 IIAA COc1ccc2[nH]cc(CC(=O)N3CCC(O)(c4ccccc4C(F)(F)F)CC3)c2c1 242304989 YTVKYIMFCXYDFQ-UHFFFAOYSA-N 432.442 4.248 0 50 IIAA COc1ccc([C@H](C)NC(=O)c2ccc3c(c2)CN(Cc2ccccc2)C(=O)CO3)cc1 263618126 RIYWFZWDLHDQDP-SFHVURJKSA-N 430.504 4.107 0 50 IIAA Cc1cccc(-c2cccc(C(=O)N3CC[C@](Cc4ccccc4)(C(=O)O)[C@@H](O)C3)c2)c1 1704312973 JXOVBBAGGVRRHQ-RPLLCQBOSA-N 429.516 4.183 0 50 IIAA COc1ccc2cc(C(=O)N3CCC4(CC3)CC(NC(=O)c3cccc(C)c3)C4)[nH]c2c1 1875326777 JMHTVLOXSAZPGO-UHFFFAOYSA-N 431.536 4.300 0 50 IIAA CC(=O)c1oc2ccccc2c1NC(=O)[C@@H](C)N1CCC(C(=O)Nc2cc(C)ccn2)CC1 2325709736 UEACGGFBEMSXMH-MRXNPFEDSA-N 448.523 4.017 0 50 IIAA O=C(NC[C@@H]1CCCO1)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 9780414 TZVMGQHYKZQKII-JBLDHEPKSA-N 434.871 4.167 0 50 IIAA Cc1[nH]c2ccc(C(=O)NC[C@H]3CCC4(CCN(Cc5ccccn5)CC4)O3)cc2c1C 11838748 JSZKHMIMAJHXNM-JOCHJYFZSA-N 432.568 4.123 0 50 IIAA O=C(c1ccccc1)N1CCN(c2cccc3c2C(=O)N(C2CCCCCCC2)C3=O)CC1 12247138 NSXZTLINSUGHJD-UHFFFAOYSA-N 445.563 4.358 0 50 IIAA COc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccc(F)cc2)cc1OCC1(C)COC1 12278553 UBZWQWGDWHUMFR-NRFANRHFSA-N 443.515 4.071 0 50 IIAA CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(CC[C@H](C)c1ccc(C)o1)CC2 14745705 PKXLJBXSTCKDKD-IBGZPJMESA-N 449.595 4.368 0 50 IIAA Cn1c(CCNC(=O)[C@H]2CC23CCN(CC2=CC[C@H]4C[C@@H]2C4(C)C)CC3)nc2ccccc21 15071281 QCVVJAYQIIDUBC-FDFHNCONSA-N 446.639 4.327 0 50 IIAA CCn1c(=O)c(C(=O)Nc2nc3ccc(Br)cc3s2)c(O)c2ccccc21 100483603 QGAWRFIAWGFZDB-UHFFFAOYSA-N 444.310 4.352 0 50 IIAA CCc1c(NC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)cnn1-c1cccc(C(F)(F)F)c1 482681152 HNPPDUWGSYCTFZ-AWEZNQCLSA-N 446.429 4.034 0 50 IIAA CC1(C)Cc2c(cnn2-c2ccccc2Cl)CN(C(=O)[C@H]2C[C@@H]3CCCCN3C2)C1 952894472 RGWUXQAFAPNORQ-HKUYNNGSSA-N 426.992 4.311 0 50 IIAA CC1(CC(F)(F)F)CN(S(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2)C1 1463867508 NUDFMEXAOLZSTM-UHFFFAOYSA-N 430.423 4.041 0 50 IIAA O=C(O)[C@@H]1COCC[C@@H]1C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 1772717434 BVHCCLZIYLLZHL-HOYKHHGWSA-N 435.520 4.385 0 50 IIAA CC(C)COc1cccc(CNC(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)c1 1875253557 WGGSPGVFQLFCPZ-UHFFFAOYSA-N 449.595 4.228 0 50 IIAA Cc1ccc(-n2nc(C(=O)Nc3cccc(CN4CC[C@H](O)C4)c3)c3c2CCCC3)cc1F 1875263714 PFUZXMXOKVKHJF-NRFANRHFSA-N 448.542 4.018 0 50 IIAA COC(=O)c1ccccc1NC(=O)CSc1ncnc2sc3c(c12)CC[C@H](C)C3 952593 HZEHTEUBGJKZOL-LBPRGKRZSA-N 427.551 4.334 0 50 IIAA Cc1ccc(C)c(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)c1 1014993 ALJALLNUJKWKNG-UHFFFAOYSA-N 426.513 4.272 0 50 IIAA Cc1nc(C(=O)NC[C@H]2CCC3(CCN(Cc4cc(C)c(C)cc4C)CC3)O2)cs1 11814538 NAYIWFHNZCGNKQ-OAQYLSRUSA-N 427.614 4.320 0 50 IIAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3ccccc3OC)C2)c(OC)c1 11841945 UGLQHBPBGUJBJY-IBGZPJMESA-N 426.557 4.021 0 50 IIAA Cc1cc(C)c(C(=O)N(CCCN(C)C)CC2CCN(C3Cc4ccccc4C3)CC2)o1 12073602 DXGUVACBTDLCGW-UHFFFAOYSA-N 437.628 4.170 0 50 IIAA CC(C)Cn1c(CNC(=O)c2n[nH]c3c2CCC3)nnc1SCc1ccccc1Cl 12100113 RRHQIAVSYTVJGJ-UHFFFAOYSA-N 444.992 4.022 0 50 IIAA COc1ccc([C@@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@]32C)cc1 12402531 NMDGAVCPYORKSW-SGIRGMQISA-N 432.451 4.276 0 50 IIAA CCN1CCC[C@@H]1CNC(=O)CCC1CCN(Cc2nc(-c3cccs3)oc2C)CC1 12431801 KQZAPXGPTTVCQX-HXUWFJFHSA-N 444.645 4.304 0 50 IIAA COCCNC(=O)c1ccc(OC2CCN([C@@H](C)Cc3ccc(C)cc3)CC2)c(Cl)c1 14979883 MATXLRUQJBJDKV-IBGZPJMESA-N 445.003 4.499 0 50 IIAA O=C(c1cnn2cccnc12)N(Cc1ccc(OCCc2ccccn2)cc1)C1CCCC1 14980166 OSPHLZKWZMFNAS-UHFFFAOYSA-N 441.535 4.331 0 50 IIAA O=C(CCN1CCN(Cc2ccccc2)CC1)Nc1ccc(OCc2ccccc2)cc1 19925579 RWUIVHVVFWEECH-UHFFFAOYSA-N 429.564 4.412 0 50 IIAA Cc1cc(C)cc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(Cc2ccco2)CC3)c1 20917515 ISDXVQLGWDXZTK-JOCHJYFZSA-N 435.572 4.063 0 50 IIAA COc1cccc(CN2CCN(Cc3nc(-c4cccc(Cl)c4)oc3C)CC2=O)c1 55060558 PVVBSXJYVXJCBH-UHFFFAOYSA-N 425.916 4.156 0 50 IIAA CN(Cc1ccc(OC[C@@H]2CCCN(C(=O)c3ccco3)C2)cc1)Cc1nccs1 59314223 OHIIWPTWPRDXID-LJQANCHMSA-N 425.554 4.299 0 50 IIAA COc1ccc2sc(S[C@@H]3CC(=O)N(c4ccc(Br)cc4)C3=O)nc2c1 100119464 NUHMEWIXEDRUSP-OAHLLOKOSA-N 449.351 4.492 0 50 IIAA Cc1c(C2CC2)nc2ccc(Br)cc2c1C(=O)N[C@@H](C)CO[C@H]1CCOC1 440874655 XSZXMSBVFXUEMK-LRDDRELGSA-N 433.346 4.107 0 50 IIAA Cc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)NCC[C@@H]3C(=O)Nc4ccccc43)c12 494062372 HKLRVMPJYGBGSL-KRWDZBQOSA-N 433.556 4.474 0 50 IIAA C[C@@H](c1noc(-c2ccc3c(=O)n4c(nc3c2)CCC4)n1)c1nc2ccccc2n1C(F)F 2325736008 BVBWDJQSSGDWGP-LBPRGKRZSA-N 448.433 4.289 0 50 IIAA O=C(Nc1ccnn1-c1ccccc1)C(=O)NC1(Cc2ccc(Cl)cc2Cl)CCC1 2325820340 PHVWUXPDPASGBA-UHFFFAOYSA-N 443.334 4.399 0 50 IIAA COC(=O)c1sc(NC(=O)CSc2cc(C)c3ccccc3n2)c(C(=O)OC)c1C 719362 YFDDDCXBWTYVDY-UHFFFAOYSA-N 444.534 4.217 0 50 IIAA Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(CO)c3ccccc32)cc1Cl 1060786 IYLLGNSMCDWZBE-QQNJPBSNSA-N 429.903 4.192 0 50 IIAA COc1cc(NC(=O)c2ccc3c(c2)OCO3)cc(S(=O)(=O)c2ccc(Cl)cc2)c1 2800235 UMHZSUIUWHLLTF-UHFFFAOYSA-N 445.880 4.162 0 50 IIAA COc1cccc(N(CC(=O)Nc2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 2978870 OZYYHOWYKUVILJ-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA O=S(=O)(NC[C@@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21)c1ccccc1 8990101 HSUAVFSBJDODNG-MRXNPFEDSA-N 449.359 4.441 0 50 IIAA CCOc1ccc2nc(N3CCC(C(=O)N[C@H](CC)c4ccncc4)CC3)nc(C)c2c1 12157181 FSLJVAYSVBNKFQ-JOCHJYFZSA-N 433.556 4.216 0 50 IIAA CC(C)Oc1cccc(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)c1 12303527 DUNUXKGNVMTABO-HXUWFJFHSA-N 438.549 4.306 0 50 IIAA Cc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCc2c(C)nn(C)c2C)n1 12308727 GBMQKSKVHFFEKT-AREMUKBSSA-N 427.552 4.329 0 50 IIAA CN(CC1CCN(CCc2ccc(F)cc2)CC1)C(=O)c1cc(-c2ccsc2)n[nH]1 12445540 QAHLHLKCCOOBQE-UHFFFAOYSA-N 426.561 4.304 0 50 IIAA COc1cccc(N(CC(=O)Nc2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)c1 15768743 CGGCCBWEYLKIKQ-UHFFFAOYSA-N 438.549 4.454 0 50 IIAA O=C(c1ccccc1C(F)(F)F)N1CCC[C@@H](N2CCN(c3ccc(F)cc3)CC2)C1 55198237 AEGAWARRMNYHHO-LJQANCHMSA-N 435.465 4.271 0 50 IIAA O=C(NCc1ccccc1Cl)c1ccc(Cn2ccn3nc4c(c3c2=O)CCCC4)cc1 169760233 CDKUKLATSDLUSW-UHFFFAOYSA-N 446.938 4.007 0 50 IIAA O=C(Cn1nc(-c2cccs2)ccc1=O)N[C@H]1CCCc2c1[nH]c1c(Cl)cccc21 169774007 AYUJPDINVOVRNU-KRWDZBQOSA-N 438.940 4.300 0 50 IIAA O=C(Cc1ccc(OCc2ccccn2)cc1)Nc1n[nH]c(-c2cc3ccccc3o2)n1 485113033 KNLUHFPIBYQNQC-UHFFFAOYSA-N 425.448 4.373 0 50 IIAA Cc1cc(Cl)nc(C(=O)N(C)[C@H]2CC[C@@H](NC(=O)c3ccnc4ccccc34)CC2)c1 1875383438 UJETXNWUPRIARQ-CALCHBBNSA-N 436.943 4.405 0 50 IIAA O=C(N=c1cc(-c2ccccc2C(F)(F)F)[nH][nH]1)c1ccc2c(c1)nc(O)n2C1CC1 2325826814 NEGZHCPQXDOLOO-UHFFFAOYSA-N 427.386 4.160 0 50 IIAA Cc1c(C(=O)N2CCC[C@H](NC(=O)C34C[C@@H]5CC(C[C@H](C5)C3)O4)C2)oc2c(C)cccc12 2325827463 GVDSSTDQOBZTPS-UGOABQDOSA-N 436.552 4.118 0 50 IIAA Cc1cccc(-n2c(SC[C@@H]3CC[C@@H](CO)CO3)nc3cc(Cl)ccc3c2=O)c1 2325853327 LOXKGYIQPNMSPM-YJBOKZPZSA-N 430.957 4.227 0 50 IIAA COc1ccc(Cl)cc1[C@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(C)=O 1168949 KEYJOYVZGQHYDK-LJQANCHMSA-N 428.901 4.367 0 50 IIAA Cc1ccc(NC(=O)CSc2nc(N)c3c4c(sc3n2)CO[C@H](C(C)C)C4)cc1 2813240 GMXYBDMQXLCOKL-HNNXBMFYSA-N 428.583 4.410 0 50 IIAA CCc1cccc(NC(=O)Cn2cc(C(=O)c3ccncc3)c(=O)c3cc(C)c(C)cc32)c1 8610308 USVYFDDIDODXRV-UHFFFAOYSA-N 439.515 4.445 0 50 IIAA COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(C(F)(F)F)cc1 8843523 GWWPFBKQWAKMDC-SFHVURJKSA-N 429.402 4.233 0 50 IIAA O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccn3)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 11582433 CABXKYXOJAOEDY-HSALFYBXSA-N 439.393 4.152 0 50 IIAA CCN(Cc1ccncc1)C(=O)c1cnn(-c2nccc(-c3ccccc3F)n2)c1C1CC1 11791496 QCXGTLXTADIMAK-UHFFFAOYSA-N 442.498 4.403 0 50 IIAA COc1ccc(CN(C)C2CCCCC2)cc1OC[C@@H](O)CN(C)Cc1ccccc1 12300010 MVCFNDDMAJUCOX-DEOSSOPVSA-N 426.601 4.331 0 50 IIAA O=C1NCCCC[C@@H]1N(Cc1cccc(OCCc2ccsc2)c1)C(=O)c1ccncc1 12329333 YJSFQSJTNGIBDT-QHCPKHFHSA-N 449.576 4.076 0 50 IIAA COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)Cc2cscn2)c1OC 12442823 KRMLMEMJEXZEQT-HSZRJFAPSA-N 433.533 4.358 0 50 IIAA COc1cccc(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)c1 12580415 PPFIUFMBFOXHAB-UHFFFAOYSA-N 434.540 4.136 0 50 IIAA Cc1ccccc1NS(=O)(=O)c1ccc(NC(=S)Nc2ccc3c(c2)OCO3)cc1 19634248 WWLMZZBLJGJQLN-UHFFFAOYSA-N 441.534 4.333 0 50 IIAA Cc1nn2c(NCCCN3CCOCC3)cc(C(C)(C)C)nc2c1-c1ccc(F)cc1 21799294 ARNDBKIPMDVTNB-UHFFFAOYSA-N 425.552 4.276 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c2ccccc2Cl)cc1 101672458 XHRKTXZOOIJSGT-ZWOKBUDYSA-N 432.973 4.149 0 50 IIAA Cc1c(C(=O)O)cnn1-c1ccc(C(=O)N(C)CCCc2cc(-c3ccccc3)no2)cc1 170671381 LYMVDXKLUMPEEJ-UHFFFAOYSA-N 444.491 4.239 0 50 IIAA COc1cc(O)cc(C(=O)N2CCCOc3cccc(c3)CC[C@@H]3CCCCN3CC2)c1 1857702976 KSHGRIWXAYGUGC-QFIPXVFZSA-N 438.568 4.113 0 50 IIAA O=C(CCS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)c1ccc(Br)cc1 2541822 MIOIGCQDHARJMT-UHFFFAOYSA-N 443.187 4.191 0 50 IIAA COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)CCCC(=O)O 8660860 AABPTLHYARZPCT-UHFFFAOYSA-N 426.288 4.158 0 50 IIAA COc1cc(CNCCc2ccccc2)ccc1OC[C@@H](O)CN1CCCCCCC1 11769169 YVEPAOFAXQBAKQ-DEOSSOPVSA-N 426.601 4.033 0 50 IIAA O=C1C[C@H](c2ccc(F)c(Br)c2)c2cnn(Cc3ccc4c(c3)OCO4)c2N1 12375125 SWXHJKKMHMLLLX-CYBMUJFWSA-N 444.260 4.036 0 50 IIAA O=C(CCc1ccco1)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@@H]1CCCO1 12438664 CSMJEHXPOCQQSB-SANMLTNESA-N 436.596 4.099 0 50 IIAA COc1cccc(-c2nc3cc(Cl)ccc3cc2CN[C@H]2CCCCNC2=O)c1OC 15005689 RQLJZAZLEGZFLJ-IBGZPJMESA-N 439.943 4.331 0 50 IIAA O=C(c1ccccc1)c1cc(Br)ccc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O 16383541 BSHKKKCEUWJOON-HZPDHXFCSA-N 428.282 4.286 0 50 IIAA CN(CCc1ccccn1)C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(F)cc1)N2 22147810 IKGLOPMGYXDTBL-HKUYNNGSSA-N 447.436 4.392 0 50 IIAA CCCCn1cnc2sc3c(c2c1=O)CC[C@H](N(C)Cc1nc(-c2ccccc2)no1)C3 23130036 CMARETMRNRZWFM-KRWDZBQOSA-N 449.580 4.297 0 50 IIAA O=c1c2cnc3nc(C(F)(F)F)nn3c2ccn1-c1ccc(C(F)(F)F)c(Cl)c1 38783820 KIKLDOSTHNLREU-UHFFFAOYSA-N 433.699 4.119 0 50 IIAA COc1ccc(C(=O)N2C[C@@H](C)C[C@H]2c2ccc(C(F)(F)F)cc2)cc1N1CCNC1=O 484957512 LNPJLVJKBIAXCF-KSSFIOAISA-N 447.457 4.467 0 50 IIAA COc1ccc(-c2cc(C(=O)O[C@@H]3CCO[C@H]([C@H]4CCOC4)C3)nn2-c2ccccc2)cc1 763095198 INWXJNOLBTYIFK-SWHJIRTISA-N 448.519 4.289 0 50 IIAA Cc1ccc(C(=O)N2CCC(C(=O)N3CCC(c4nc5ccccc5o4)CC3)CC2)cc1 825168386 FKKAWYJXJNIDFO-UHFFFAOYSA-N 431.536 4.395 0 50 IIAA CCCS(=O)(=O)N[C@H](C)C(=O)N(CC)Cc1ccc(-c2ccc(C(F)(F)F)cc2)o1 1875255024 LNOWYRSASMXNCD-CQSZACIVSA-N 446.491 4.032 0 50 IIAA C[C@@](CO)(Cc1ccc(Br)cc1)NC(=O)c1cc2sc(Cl)cc2[nH]1 2325851049 NQXNAYYAWBNOAI-KRWDZBQOSA-N 427.751 4.369 0 50 IIAA O=C(Oc1ccc(C(=S)N2CCOCC2)cc1Cl)c1ccccc1Br 1164003 NSDKIQCIFPXJLO-UHFFFAOYSA-N 440.746 4.329 0 50 IIAA COc1cccc(N(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)c1 1194029 YNDGPWIDXKRVAD-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA CC(=O)c1cccc(NC(=O)CSc2nnc(CSCc3ccccc3F)n2C)c1 2886473 RYVRBPLISYQOLX-UHFFFAOYSA-N 444.557 4.321 0 50 IIAA Cc1c(Cl)cccc1NC(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1 8591180 FJKFGNKELPHFPL-UHFFFAOYSA-N 438.963 4.370 0 50 IIAA COc1ccc(-c2cc(=O)[nH]c(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2)cc1 9463843 VIWHKSMCDCAHOD-UHFFFAOYSA-N 436.320 4.483 0 50 IIAA COc1cc(CNC2CCN(c3nc(C)c4cc5c(cc4n3)CCC5)CC2)cc(OC)c1 11784415 DZTIBQHGIYKTNF-UHFFFAOYSA-N 432.568 4.203 0 50 IIAA Cc1cccc(CNC(=O)[C@@H]2CC23CCN(Cc2cnc(-c4ccccc4)s2)CC3)n1 11840816 LVVBEEGTBWBDSB-QFIPXVFZSA-N 432.593 4.432 0 50 IIAA O=C(c1cn(Cc2ccc(F)cc2Cl)nn1)N1CCCC[C@H]1CCc1cccc(O)c1 11933548 IEQGMBFUDKSKFK-IBGZPJMESA-N 442.922 4.452 0 50 IIAA Cc1cc(C)n(Cc2ccc(C(=O)NC[C@@H]3Cc4cccc(-c5ccccn5)c4O3)cc2)n1 11974691 TVPZOQIABLJCOX-QHCPKHFHSA-N 438.531 4.344 0 50 IIAA CC(=O)c1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)cc1 12380157 QVJRZKFDOGFYIM-INIZCTEOSA-N 444.771 4.302 0 50 IIAA Cc1cccn2c(CNCCc3ccc(OC(C)C)cc3)c(C(=O)N3CCCCC3)nc12 15076571 GRSCDRASLAGZNC-UHFFFAOYSA-N 434.584 4.388 0 50 IIAA O=C([C@@H]1COc2ccc(Cl)cc2C1)N1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1 116493243 MAQDMYONXYMZKW-WBVHZDCISA-N 441.890 4.486 0 50 IIAA CC(C)Oc1ccc(-c2nc(C(=O)O[C@@H]3CCCN(Cc4ncccn4)C3)cs2)cc1 225525197 FEMZEGQVFGBKIF-LJQANCHMSA-N 438.553 4.209 0 50 IIAA CC[C@]1(C(=O)c2ccc(F)cc2)[C@@H]2c3cc(Br)ccc3OC(=O)[C@]21C(=O)OC 229876943 BCBIYPMOHATPKE-ZLGUVYLKSA-N 447.256 4.043 0 50 IIAA Cc1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2)cc1Cl 239309616 HTFGYPDVWCBWOI-UALGEBADSA-N 432.907 4.458 0 50 IIAA CCN1[C@H](c2ccc(Cl)cc2)[C@H](CNCc2ccc(OC)c(OC)c2)C[C@]1(C)CO 249680509 AOPXWEOYZNXQSN-WUMKDDEVSA-N 432.992 4.281 0 50 IIAA COc1ccc(-c2csc(C3=C(O)CN(C[C@H]4COc5ccccc5O4)C3=N)n2)cc1 252484520 FYPIRGSLMIIBQB-INIZCTEOSA-N 435.505 4.221 0 50 IIAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2ccco2)cc1OC 263585464 JAJNYFCBUPKERN-CYBMUJFWSA-N 434.400 4.217 0 50 IIAA biogenic Cc1cc2nc(N3CCC(C(=O)NC[C@H]4OCCc5ccccc54)CC3)nc(C)c2cc1C 299790417 CESYABTWYWNIAA-RUZDIDTESA-N 444.579 4.202 0 50 IIAA CC1(C)Cc2cccc(C(=O)N[C@@H](c3ccccc3)c3cccc(S(C)(=O)=O)c3)c2O1 1354703661 FUMZDJJWKZESED-QFIPXVFZSA-N 435.545 4.323 0 50 IIAA C[C@@H](NC(=O)c1c[nH]nc1-c1cccc(Cl)c1)[C@@H](O)c1ccc(Br)cc1 1875254715 BSSHCQNXNCMJMD-ADLMAVQZSA-N 434.721 4.345 0 50 IIAA O=C(Nc1cc(N2C(=O)CCC2=O)ccc1F)N[C@H]1CC2(CCCC2)Oc2ccccc21 1875262756 FTYGRHLTHLSBSZ-IBGZPJMESA-N 437.471 4.437 0 50 IIAA C[C@@H]1CCCC[C@H]1C(=O)N1CCC([S@](C)(=O)=NC(=O)c2cccc3ccncc23)CC1 2332238979 SGUHAAGDRNZHNR-WTCFHCGNSA-N 441.597 4.290 0 50 IIAA Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c(C)c1 1157609 GQSDBQBMEKCRNL-UHFFFAOYSA-N 434.514 4.044 0 50 IIAA CCCc1nc2ccccc2n1C[C@H](O)COc1ccc(I)cc1 1197108 DXLBGKFMTGCXPA-HNNXBMFYSA-N 436.293 4.033 0 50 IIAA Cc1cc(OCC(=O)Nc2cccc(-c3nn4c(C)nnc4s3)c2)cc(C)c1Cl 2891205 RQPRALUXZPVFMW-UHFFFAOYSA-N 427.917 4.449 0 50 IIAA CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)CCc1cnn(C)c1 11764399 BRDMWCWRDDUKNV-SANMLTNESA-N 428.536 4.407 0 50 IIAA O=C(/C=C/c1ccc(F)c(F)c1)NC[C@H]1CCC2(CCN(Cc3ccccc3F)CC2)O1 11882403 MEDMKTJUIWJRKK-CPSHHHPTSA-N 444.497 4.447 0 50 IIAA Cc1ccc(C[C@@]2(CCC(=O)NCc3cc(C(F)(F)F)ccc3F)CCC(=O)N2)cc1 12217772 KNGIUNZDZQILHA-JOCHJYFZSA-N 436.449 4.441 0 50 IIAA CCOc1cc(CN2CCC3(CC2)C(=O)N(C(C)C)C(=O)N3CCC(C)C)ccc1OC 14531692 SWGOXJXQIDWVMN-UHFFFAOYSA-N 445.604 4.147 0 50 IIAA CC[C@@H](C)CN1CCC2(CC1)C(=O)N(CCCc1cccnc1)C(=O)N2Cc1ccccc1 14531914 OYSYADZZUTUVLG-JOCHJYFZSA-N 448.611 4.359 0 50 IIAA CCCCCC(=O)N[C@H](NC(=S)Nc1ccc(OC)cc1)C(Cl)(Cl)Cl 19800016 MACCDEOSKZZKEW-CQSZACIVSA-N 426.797 4.374 0 50 IIAA CCS(=O)(=O)c1ncc(CN2CC[C@H](c3ccccc3F)C2)n1CCc1ccccc1 20869639 QBIFAYNMXASNON-FQEVSTJZSA-N 441.572 4.048 0 50 IIAA COc1ccccc1CCn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1ccccc1)C3 23128529 QHYNXKMFXHDERR-HXUWFJFHSA-N 445.588 4.356 0 50 IIAA COc1ccc(C2(C(=O)N3CCCN(c4cc(-c5ccc(C)c(C)c5)n[nH]4)CC3)CC2)cc1 169753145 CBZNHIJUUMQGDU-UHFFFAOYSA-N 444.579 4.473 0 50 IIAA O=C1NCCN1c1cc(-c2nc(-c3ccc(F)cc3C(F)(F)F)no2)c(F)cc1F 170595965 XOQWOWQDQZAZEJ-UHFFFAOYSA-N 428.292 4.369 0 50 IIAA COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)c1cc2c(OC)ccc(OC)c2n1C 253402630 GNQLZAHGMJHEOS-IBGZPJMESA-N 433.508 4.493 0 50 IIAA biogenic COC(=O)C[C@H](c1ccccc1)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O 253414873 YWEOECXWQZOAIP-OAQYLSRUSA-N 430.504 4.281 0 50 IIAA biogenic Cc1c(C(=O)N2CCNC(=O)[C@H]2Cc2nc3ccccc3o2)oc2c1ccc1ccccc12 476833375 ZTQCOVVKZHXOBO-HXUWFJFHSA-N 439.471 4.219 0 50 IIAA CN(C)Cc1ccc(C(=O)N2CCC[C@]3(CCc4cnc(-c5ccccc5)nc43)C2)cc1 1704338944 LNNOZOPFQTVEIX-MHZLTWQESA-N 426.564 4.325 0 50 IIAA C[C@@H]1CCc2n[nH]cc2[C@@H]1C(=O)N1CCc2c(cccc2NC(=O)Nc2ccc(F)cc2)C1 2325875545 VSWKHHKLZURMNZ-IQMFZBJNSA-N 447.514 4.444 0 50 IIAA O=C1N([C@H]2CC[C@H](O)CC2)CCC[C@@]12CCCN2Cc1ccc2cc(Cl)ccc2n1 2356138101 FAABIAWXCFMDEV-HFMPRLQTSA-N 427.976 4.149 0 50 IIAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccccc4)cc3n2)cc1 721024 CWGWHKPOSDEYJM-UHFFFAOYSA-N 426.398 4.354 0 50 IIAA COc1ccc(Cl)cc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 840026 RKAIISGTNYDKMV-UHFFFAOYSA-N 430.913 4.426 0 50 IIAA O=C(Nc1cccc(Br)c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 1159030 IYAYHZZWYNXHEQ-UHFFFAOYSA-N 437.359 4.266 0 50 IIAA in-vitro CCc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 1161699 NJZPXMXGAQKPJN-UHFFFAOYSA-N 436.577 4.430 0 50 IIAA CCc1nc(C)ccc1OCC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccn1 11936957 JBKVFLNRXWPKAD-SANMLTNESA-N 426.520 4.382 0 50 IIAA COc1ccccc1CCn1cnc2sc3c(c2c1=O)CC[C@H](NC1CCCCC1)C3 11997414 DMIXCFKSXBBSJG-IBGZPJMESA-N 437.609 4.489 0 50 IIAA CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cc(OC)cc(OC)c2)CC1 12226616 FPYHIYCBCNOEIP-UHFFFAOYSA-N 427.541 4.318 0 50 IIAA COc1cccc(CN2CC[C@@H](N(C)C)[C@@H](CCC(=O)Nc3ccc(C)cc3)C2)c1OC 20639694 BMTQVVWJGRBXKC-NZQKXSOJSA-N 439.600 4.183 0 50 IIAA Cc1cc(=O)c(C(=O)N2C[C@H]3CC[C@H]2C3)c(CCc2ccccc2)n1Cc1ccncc1 101733190 VVSCQTDZBRQCHL-GOTSBHOMSA-N 427.548 4.010 0 50 IIAA Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)Nc3ccc4cc[nH]c4c3)CC2)cc1 245255824 LJWDNAYHOZIOJR-UAPYVXQJSA-N 425.554 4.200 0 50 IIAA C[C@H](Sc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1)C(=O)N1[C@@H](C)CCC[C@H]1C 248107630 IZPYYROFDDAJGI-TWMKSMIVSA-N 433.597 4.299 0 50 IIAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1C=C[C@H]3[C@]34C=Cc5ccccc5[C@@]13C=C4)C2 248330780 GIIRPVKLFDBSEJ-ZBNZVLRTSA-N 439.559 4.385 0 50 IIAA O=C(CCC(=O)N1CCC(c2ccccc2)=N1)O[C@H](c1ccncc1)c1ccc(F)cc1 728415464 IFJHNYFYWHGING-VWLOTQADSA-N 431.467 4.270 0 50 IIAA Cc1nc(Nc2cccc(NC(=O)[C@@H](C)n3cccn3)c2)c2cnn(-c3ccccc3)c2n1 917062721 VUTFSXWLCJHXBZ-MRXNPFEDSA-N 438.495 4.264 0 50 IIAA CCOc1ccc(C(=O)NCC(=O)Nc2ccc([C@@]3(C)CC3(F)F)cc2)cc1OCC 1875337013 NJANRQMQMKXAKZ-JOCHJYFZSA-N 432.467 4.149 0 50 IIAA CN(C)CCOC(=O)Nc1c(Br)cc(Br)cc1Br 640972 OAAXNADZRJEYQW-UHFFFAOYSA-N 444.949 4.084 0 50 IIAA CCc1ccc(OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c(Br)c1 676553 GVEUXLZWOLOYKH-UHFFFAOYSA-N 437.359 4.068 0 50 IIAA CC(C)NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12 845230 DRJGQXFRADOARK-UHFFFAOYSA-N 427.224 4.316 0 50 IIAA COC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 1104404 LANAMKFJBDRFRV-OAQYLSRUSA-N 436.899 4.336 0 50 IIAA CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc3c(C)cc(=O)oc3c2)sc2c1CCC2 2550111 YVFPFMSOZFURHE-CYBMUJFWSA-N 441.505 4.234 0 50 IIAA Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3/N=C(c4ccccc4C)OC3=O)cc2)cc1 2824206 NLULJQLZAXTGPA-PXLXIMEGSA-N 433.485 4.416 0 50 IIAA CC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3cccc(C)c3)s2)cc1 2835820 ZVDWMDLDRVOPHO-UHFFFAOYSA-N 426.523 4.032 0 50 IIAA C[C@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2)c(Cl)c1)c1ccccc1 2884699 FHNHZGKJGFWKDS-INIZCTEOSA-N 444.940 4.397 0 50 IIAA CCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1O)C(Cl)(Cl)Cl 2905399 XBDIDNJWGRJLHG-CQSZACIVSA-N 426.797 4.462 0 50 IIAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)c2cccnc2C)O3)c1 12034499 QPQLFBAGSLZNCV-SFHVURJKSA-N 438.911 4.461 0 50 IIAA COc1cc(CNCc2cccc(F)c2F)ccc1OC[C@H](O)CN(C)C1CCCCC1 12303968 UNJWGLBDTJNPGM-OAQYLSRUSA-N 448.554 4.267 0 50 IIAA Cc1ncc(CN2CCC(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)CC2)cn1 12306529 OGCYLOZMBGLAJB-UHFFFAOYSA-N 426.524 4.179 0 50 IIAA C[C@H](c1ccco1)N(C)Cc1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)c(=O)[nH]1 14959767 JDPFLDTWRIJWDT-CQSZACIVSA-N 433.430 4.110 0 50 IIAA COc1cc(CC(=O)N[C@H]2CC(C)(C)Cc3c2cnn3-c2ccccc2)cc(OC)c1OC 14974476 BMUNXUCSCRUSTR-FQEVSTJZSA-N 449.551 4.271 0 50 IIAA C[C@H](Oc1ccc(C(C)(C)C)cc1)c1nnc(SCC(=O)Nc2nccs2)n1C 17097673 QKWMQLWXKIQGJR-ZDUSSCGKSA-N 431.587 4.440 0 50 IIAA COc1ccc(C)cc1S(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19800194 PWGBWCOSZFJMHU-UHFFFAOYSA-N 436.577 4.100 0 50 IIAA Cc1cc(C)n(CCCn2cnc3sc4c(c3c2=O)CC[C@@H](NCc2ccccc2)C4)n1 20779738 UTXSQUZDJWQDCZ-HXUWFJFHSA-N 447.608 4.009 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c2cccc(C)c2C)cc1 101700581 CPPQNQSFBPIAQW-JAXLGGSGSA-N 426.582 4.112 0 50 IIAA COc1cccc([C@@H]2C[C@@H]2C(=O)N2[C@H]3CC[C@H]2CC(O)(Cc2ccc(F)cc2F)C3)c1 239359551 AERODBMRJRYPGV-LGGPRVQUSA-N 427.491 4.204 0 50 IIAA COc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4)[C@H]3C2=O)c1 239432822 WOETXSICZKRVLL-YPAWHYETSA-N 434.879 4.400 0 50 IIAA COCCn1ccc2c(C(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@H]56)[C@@H]43)cccc21 257199208 WPYRGFYFQPALLS-OFPDSVIMSA-N 433.596 4.323 0 50 IIAA biogenic C[C@@H](NC(=O)[C@H]1CC(Cc2ccc3c(c2)OCO3)=NO1)c1cnc(-c2ccccc2)s1 299787322 WDDYKMLTAUGJGY-JLTOFOAXSA-N 435.505 4.104 0 50 IIAA CCOCc1nc(-c2cc3c(OC)c(OC)c(OC)cc3[nH]2)n(-c2ccc(F)c(F)c2)n1 1875347150 JBOJGTRPJOIHTK-UHFFFAOYSA-N 444.438 4.256 0 50 IIAA CS(=O)(=O)c1ccc(NC(=O)c2cc(-c3cccs3)nc3onc(C4CC4)c23)cc1 2325708522 YUXWTYWTSUYPNG-UHFFFAOYSA-N 439.518 4.485 0 50 IIAA Cc1cccc(OC[C@H](O)CNC(=O)Nc2ccc(OCc3cccnc3)c(Cl)c2)c1 2325711818 HZJDEEOLOAMDIH-LJQANCHMSA-N 441.915 4.184 0 50 IIAA Cc1ccc([C@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2cccs2)cc1 1077228 RGRMLRFENXCEQZ-HXUWFJFHSA-N 439.562 4.420 0 50 IIAA CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@H](O)CCc1ccccc1 3793063 GGXICVAJURFBLW-SCTZCWPJSA-N 432.601 4.186 0 50 IIAA in-vitro O=C(Nc1ccc(F)c(F)c1)[C@H]1CC12CCN(C(=O)c1ccc(-n3ccnc3)cc1)CC2 12245413 ZVEBBVHFWCHDQH-LJQANCHMSA-N 436.462 4.032 0 50 IIAA COc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3cccc(F)c3F)C2)c(OC)c1 12386931 OCBUWBINQMKCHR-QGZVFWFLSA-N 432.511 4.291 0 50 IIAA O=C([C@H]1Cc2ccccc2O1)N1CCOc2ccc([C@H](O)CCc3ccccc3)cc2C1 12512765 OTSXWAAFTXHWNO-ZEQKJWHPSA-N 429.516 4.078 0 50 IIAA Cc1cc(=O)c(C(=O)N2CCCC[C@@H]2C)c(CCc2ccccc2)n1Cc1ccccn1 14997429 OJWBECFHBJNNGT-FQEVSTJZSA-N 429.564 4.400 0 50 IIAA Cc1n[nH]c(C)c1CCN(C)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2 20449668 NFGHVIDBVXFBBE-UHFFFAOYSA-N 443.551 4.342 0 50 IIAA O=C1[C@@H]2C(c3ccccc3)=NN(c3ccccc3)[C@H]2C(=O)N1c1ccc(Br)cc1 100915250 UQSXXTBTHMZVBV-TZIWHRDSSA-N 446.304 4.232 0 50 IIAA Cc1sc(C(N)=O)cc1S(=O)(=O)N(c1cccc(C(F)(F)F)c1)[C@@H](C)C1CC1 170609175 YHUSBHVBNXUKFN-JTQLQIEISA-N 432.489 4.168 0 50 IIAA CN1CCC(N(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2Cl)CC1 170617400 FJVQAGHRXSIDPK-UHFFFAOYSA-N 443.794 4.392 0 50 IIAA COC(=O)c1c(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccc(C)cc1 239235718 WODSXQKZZNQPAL-CWLKWCNXSA-N 425.506 4.280 0 50 IIAA CC(C)N(C(=O)COc1ccc(Cl)nc1I)c1ccccc1 241942363 ULXVMZKSWMJAPA-UHFFFAOYSA-N 430.673 4.160 0 50 IIAA O=C(CCCc1ccc2nc(O)[nH]c2c1)N[C@H](CO)c1ccc(Cl)cc1C(F)(F)F 478486119 UZCNBDOWSQABNO-QGZVFWFLSA-N 441.837 4.113 0 50 IIAA CN1CCC[C@@H](CN=c2cc(C(N)=O)c3ccccc3[nH]2)[C@H]1c1ccc(C(F)(F)F)cc1 1875259270 YSXAGCJVAZYZFM-KSFYIVLOSA-N 442.485 4.269 0 50 IIAA O=C(N=c1ccn(-c2ccccc2C(F)(F)F)[nH]1)c1cc(-c2c[nH]c3nccc-3c2)ccn1 1875353111 WYUYRPXBKYGTDW-UHFFFAOYSA-N 448.408 4.455 0 50 IIAA O=S1(=O)CCc2c(sc3nc(CCCc4cccc(C(F)(F)F)c4)nc(O)c23)C1 2325739471 GSJYSQSWZAMOQK-UHFFFAOYSA-N 442.484 4.062 0 50 IIAA CCOc1cc(C(=O)NC(=S)Nc2cc(C)c(C)cc2O)cc(OCC)c1OCC 1181741 NPMQXVMXBUSHRG-UHFFFAOYSA-N 432.542 4.332 0 50 IIAA CCOc1ccccc1N(CC(=O)NC(C(C)C)C(C)C)S(=O)(=O)c1ccc(C)cc1 2994657 IAZYWJBIDQYWJB-UHFFFAOYSA-N 446.613 4.386 0 50 IIAA COc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 9539601 KUGQFTDZBXMXHR-UHFFFAOYSA-N 444.940 4.178 0 50 IIAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(C(=O)/C=C/c2cccc(F)c2)C3)n1 11913169 CASYIVAESHEUFG-MDZDMXLPSA-N 434.467 4.339 0 50 IIAA CC(=O)Nc1cccc(C(=O)N(C)C[C@@H]2CCCN(CCc3ccc(Cl)cc3)C2)c1 12056844 WSEHLDBPOUTHGM-FQEVSTJZSA-N 427.976 4.325 0 50 IIAA COc1ccc(-c2noc(CN3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)n2)cc1 12090411 LXLFZEPBCFNXAR-UHFFFAOYSA-N 433.430 4.248 0 50 IIAA Cc1nc2ccccn2c1CN(C)C(=O)CCc1nnc(CCCCc2ccccc2)o1 12433882 KODKDMQTZJSKII-UHFFFAOYSA-N 431.540 4.182 0 50 IIAA CCCCn1c(CN(Cc2nccn2C)C(C)C)cnc1S(=O)(=O)CCCC(C)C 12444762 RMHXWUWGBSVIQC-UHFFFAOYSA-N 437.654 4.037 0 50 IIAA CCN(CC)C(=O)[C@@H]1CCCN(Cc2nc(-c3cc4c(cc3Cl)OCO4)oc2C)C1 12594311 MKAAFSDEXITBKK-OAHLLOKOSA-N 433.936 4.113 0 50 IIAA Cc1ccc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccsc3)C4=O)CC2)cc1 15002134 DYWVUHGGCAIKRU-UHFFFAOYSA-N 431.561 4.175 0 50 IIAA CC[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)n1nc(-c2ccccc2)c2c(c1=O)CCCC2 20095490 WKRZNLOSNFFLCR-NRFANRHFSA-N 445.519 4.150 0 50 IIAA CCCn1cc(Br)c(NC(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)n1 20608213 IPGHCBPVUOUEGU-UHFFFAOYSA-N 436.257 4.275 0 50 IIAA COc1ccccc1N1CCN([C@@H]2CCCN(C(=O)c3ccccc3C(F)(F)F)C2)CC1 55091113 QATDKMWNIKZAST-GOSISDBHSA-N 447.501 4.141 0 50 IIAA O=C(N[C@@H](CC(=O)N1CCC(Oc2ncccc2F)CC1)c1ccccc1)c1ccccc1 225566428 PURLCUHNRFGNOM-QHCPKHFHSA-N 447.510 4.152 0 50 IIAA O=C(c1cc(O)ccc1C(F)(F)F)N1CCC(O)(c2cccc(OC(F)(F)F)c2)CC1 801248319 UCSYJKLPWUFLKR-UHFFFAOYSA-N 449.347 4.433 0 50 IIAA COc1cccc(-c2cc(CNC(=O)[C@@H]3CC(=O)N(c4ccc(C(C)C)cc4)C3)on2)c1 952873549 LLBVQBOWXCUVCN-LJQANCHMSA-N 433.508 4.143 0 50 IIAA Cc1noc(-c2ccc(S(=O)(=O)N3CCC[C@H]3c3nc4cccc(C)c4[nH]3)o2)c1C 1506421470 GUEXAINDBJLZQH-INIZCTEOSA-N 426.498 4.262 0 50 IIAA COc1cc(-c2onc(N3CCC(c4nc(C(C)C)no4)CC3)c2C(=O)O)ccc1F 2356161903 OVBKDNOERQFGBB-UHFFFAOYSA-N 430.436 4.078 0 50 IIAA COC(=O)c1c(NC(=O)c2ccc(C)o2)sc(C(=O)Nc2ccccc2OC)c1C 648362 WYZNMJLEVRCRRW-UHFFFAOYSA-N 428.466 4.258 0 50 IIAA Cc1cccc(C(=O)Nc2ccc(NC(=S)NC(=O)c3ccc4c(c3)OCCO4)cc2)c1 1141563 UJHGITAQKUUZJS-UHFFFAOYSA-N 447.516 4.145 0 50 IIAA COC(=O)c1c(NC(=O)CSc2nnc3sc4ccccc4n23)sc(C)c1C 1801758 AGCYNCZFIZJTGK-UHFFFAOYSA-N 432.552 4.140 0 50 IIAA CC[C@H](C)NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 2998629 RQLNWNQFZSCCLS-AWEZNQCLSA-N 429.369 4.099 0 50 IIAA CC[C@@H](C)Nc1cnc2c(c1)c(NC(C)=O)c(C(=O)OC)n2CCc1ccc(OC)cc1 14536200 KPUOBKOMFUWONJ-OAHLLOKOSA-N 438.528 4.243 0 50 IIAA CCC(=O)Nc1cc(-c2ccc(=O)n([C@H](C)C(=O)Nc3ccc(C)cc3C)n2)ccc1C 16652185 HZGOGOMOSULMQY-GOSISDBHSA-N 432.524 4.384 0 50 IIAA COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 19632614 XGALLCVXEZPNRQ-UHFFFAOYSA-N 446.910 4.276 0 50 IIAA aggregator,biogenic,fda c1cc(CN(CCN2CCCCC2)C[C@H]2CCCN(C3CCCC3)C2)c2c(c1)OCO2 19733273 HZYUKNXZFFEUQD-JOCHJYFZSA-N 427.633 4.358 0 50 IIAA Cc1cccc(-n2cc(CN3CCN(C4CCN(C)CC4)CC3)c(-c3cccc(F)c3)n2)c1 23374279 FNTOPBRRVPWDRF-UHFFFAOYSA-N 447.602 4.199 0 50 IIAA COCc1nn2c(nnc3c(=O)n(CCC4=CCCCC4)ccc32)c1-c1ccc(F)cc1 40392149 HUDWSVNUZJUTOY-UHFFFAOYSA-N 433.487 4.282 0 50 IIAA CCOc1ccc(C(=O)NCCn2cccc2-c2nc(-c3ccccc3)no2)cc1OCC 169754430 MZDLREOSLITIGL-UHFFFAOYSA-N 446.507 4.433 0 50 IIAA O=C(Nc1ccc(-n2cnnc2)cc1)c1ccc(Oc2cccc(Br)c2)nc1 170614394 IZRRGGLLOQBLSM-UHFFFAOYSA-N 436.269 4.469 0 50 IIAA C[C@@H]1CN(c2ccc(NC(=O)N3CCC[C@H](N(C)C(=O)OC(C)(C)C)C3)cc2)C[C@@H](C)O1 170621686 WXHTZBXZAHLIRN-OPYAIIAOSA-N 446.592 4.163 0 50 IIAA COc1ccc([C@@H]2CCCCCN2CN2C(=O)N[C@](C)(c3ccc(F)c(F)c3)C2=O)cc1 229969381 PQSXDVDBONCONJ-XUZZJYLKSA-N 443.494 4.315 0 50 IIAA CCOc1ccc([C@H]2Cn3nc(-c4nc(-c5ccc(OC)c(F)c5)no4)cc3CO2)cc1 263616736 KGZYTFPCZMNASG-OAQYLSRUSA-N 436.443 4.418 0 50 IIAA Cc1oc(-c2cccc(Cl)c2)nc1Cn1ccn2nc(-c3ccccc3)c(CO)c2c1=O 263618226 RUXJSXUVWKDTJG-UHFFFAOYSA-N 446.894 4.320 0 50 IIAA Cc1cc(NS(=O)(=O)c2sc(C(=O)O)cc2Br)cc(Cl)c1F 2325841393 RWOYIOOJJVAGFV-UHFFFAOYSA-N 428.688 4.111 0 50 IIAA Cc1cc(F)ccc1[C@@H]1C(=O)NCCN1C(=O)c1ccc2[nH]c(-c3ccc(F)cc3)nc2c1 2325860300 BRPYRFXJZXLQDB-JOCHJYFZSA-N 446.457 4.130 0 50 IIAA CSc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)c2ccc(C)cc2)cc1 654977 ZUNFDOZKZRTOTF-UHFFFAOYSA-N 432.611 4.315 0 50 IIAA CCN(CC)C(=O)c1sc(NC(=S)N2c3ccccc3C[C@@H]2C)c(C(=O)OC)c1C 1118056 UVKKRRSVWIOFMB-ZDUSSCGKSA-N 445.610 4.473 0 50 IIAA CCOc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2ccccc2)cc1 1137101 NNHIITNDMZMHLF-UHFFFAOYSA-N 430.570 4.120 0 50 IIAA COC(=O)c1ccc([C@H]2[C@H](Oc3ccc(OC)cc3)C(=O)N2Cc2ccc(F)cc2)cc1 1444371 JPTMQBPNEPHVIH-GOTSBHOMSA-N 435.451 4.152 0 50 IIAA O=C(c1cccc(F)c1)N1CCN(c2nc(-c3cccs3)cc(C(F)(F)F)n2)CC1 4757800 LJQAVCIOIWXLRT-UHFFFAOYSA-N 436.434 4.325 0 50 IIAA Cc1ccccc1CCN1CCC(CN(C(=O)[C@@H](C)N2CCCC2=O)C2CCCC2)CC1 11878651 WLWAKGMZFUDWPM-JOCHJYFZSA-N 439.644 4.032 0 50 IIAA Cc1noc(C)c1CC(=O)N(Cc1ccc(OC[C@@H]2CCCO2)cc1)Cc1cccnc1 11880624 UYTNGDAQNLKYJA-QHCPKHFHSA-N 435.524 4.016 0 50 IIAA CCc1n[nH]c(C(=O)N(CC2CCN(Cc3ccccc3C)CC2)C[C@H]2CCCO2)c1C 12197835 MVGKXOQXJCHCSB-HSZRJFAPSA-N 438.616 4.122 0 50 IIAA CC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C(=O)c3ccc4c5c(cccc35)CC4)C2)cc1 12385384 CVIJGZWHNLOJNR-NRFANRHFSA-N 447.556 4.425 0 50 IIAA O=C(CCc1ccccc1)Nc1ccnn1C1CCN(Cc2ccc3nsnc3c2)CC1 12597517 NTSIITJNHFIQSY-UHFFFAOYSA-N 446.580 4.296 0 50 IIAA O=C1N[C@H](c2ccccc2Cl)[C@H](C(=O)c2ccc(Cl)cc2)[C@@](O)(C(F)(F)F)N1 12946430 RWECVCFVBJZYFD-CKEIUWERSA-N 433.213 4.097 0 50 IIAA CSc1cccc(NC(=O)c2cc(NCC3CC3)cc(S(=O)(=O)N3CCCC3)c2)c1 14741963 ZFAOLRAMJBZJGG-UHFFFAOYSA-N 445.610 4.267 0 50 IIAA CC[C@H](C)c1ccc(NC(=S)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 16361065 IWSZEKGCIAUHBB-INIZCTEOSA-N 433.599 4.030 0 50 IIAA Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2nc3c(C)cccc3s2)c2c(C)nn(C)c2n1 20606314 BNOWJRWCBNPKSB-UHFFFAOYSA-N 445.552 4.464 0 50 IIAA CC(C)N1CCC(N2CCN(Cc3ccc(-c4ccccc4Cl)o3)C[C@H]2CCO)CC1 104368564 MUNPOHATVIWYMF-OAQYLSRUSA-N 446.035 4.341 0 50 IIAA COc1ccc(C)cc1[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)c1ccc(Br)cc1 109880893 ZKWTUIDOCNHRCV-KXBFYZLASA-N 445.357 4.248 0 50 IIAA O=C(NCc1ccccc1C(F)(F)F)c1nnn(Cc2ccccc2)c1-c1ccncc1 206642819 VLBCSMJDDCVCBM-UHFFFAOYSA-N 437.425 4.337 0 50 IIAA Cc1cc(CN2CCN(C(=O)[C@H](Oc3ccc(Cl)cc3)c3ccccc3)CC2)on1 302950299 CUFQGBYXBLFNFQ-JOCHJYFZSA-N 425.916 4.101 0 50 IIAA CN(Cc1ccccc1N1CCOCC1)C(=O)[C@@H]1CCO[C@H]1c1ccc(Cl)c(F)c1 409679211 PYFWXLOFHUEFHK-GCJKJVERSA-N 432.923 4.052 0 50 IIAA NC(=O)[C@H]1CCCN(c2ccccc2CNC(=O)c2occc2CSc2ccccc2)C1 1875254540 NCWUMFMFSZLIRP-IBGZPJMESA-N 449.576 4.204 0 50 IIAA O=C(NCC[C@@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)C12CC3CC(CC(C3)C1)C2 1875288392 ZPYKDSGRTMPJKV-JPGHVHQMSA-N 442.567 4.311 0 50 IIAA Cc1noc(C(F)F)c1C(=O)NCC[C@@H]1CCN(C(=O)c2ccc(F)c3ccccc23)C1 1875326774 JLSKBLZBAKGLTP-CQSZACIVSA-N 445.441 4.495 0 50 IIAA CCn1c(C(=O)N2CCC[S@](=O)(=NC(=O)[C@@H]3C[C@H]3CC(C)C)CC2)cc2ccccc21 1875392520 GUGVXUQNGQQZNZ-IYZCWWITSA-N 443.613 4.184 0 50 IIAA O=C(O)c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1Cl 856477 RPNYGARFMLGHHX-LIKPIUCQSA-N 429.859 4.435 0 50 IIAA NC(=O)c1c(NC(=O)COc2ccc(Br)cc2Cl)sc2c1CCCC2 1148444 VNXOVEVGQIDPBF-UHFFFAOYSA-N 443.750 4.159 0 50 IIAA Cc1ccccc1Cn1cc(NC(=O)[C@]2(C)CC2(Br)Br)cn1 2103499 KISDSUVEWDOOHW-HNNXBMFYSA-N 427.140 4.074 0 50 IIAA COc1ccc(S(=O)(=O)NCCSc2ccc(Cl)cc2)cc1Br 2970655 ZEFMFDHYBLJLAI-UHFFFAOYSA-N 436.780 4.182 0 50 IIAA O=C(c1ccccc1)N1CCN(C(=O)c2cccc(COc3ccc4c(c3)CCC4)c2)CC1 8932024 REVAXKOCMDPVJZ-UHFFFAOYSA-N 440.543 4.353 0 50 IIAA Cc1cccc(-c2cccc(NC(=O)[C@H]3CCCN(C(=O)CCc4cnccn4)C3)c2)c1 11813760 REBYUCQVHDFYNX-QFIPXVFZSA-N 428.536 4.262 0 50 IIAA CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN(Cc2ccccc2F)CC1 11909255 BDDSGTDHYMFSNP-RUZDIDTESA-N 434.559 4.155 0 50 IIAA C[C@H]1CN(CC(=O)NCC[C@@]2(c3ccccc3)CCOC(C)(C)C2)Cc2ccccc2O1 11966657 QXEYARJVJMPDTK-KDYSTLNUSA-N 436.596 4.303 0 50 IIAA CN(Cc1ccc(OC[C@H]2CCCN(C(=O)Cc3cccs3)C2)cc1)Cc1ccon1 11998708 ULTQMFLYFGYHHW-FQEVSTJZSA-N 439.581 4.228 0 50 IIAA CCOC(=O)[C@@]1(Cc2cccc(OC)c2)CCCN(Cc2cccn2-c2nccs2)C1 12579580 MAZPNMZUYFHQQM-XMMPIXPASA-N 439.581 4.330 0 50 IIAA COc1ccc(/C=C/C(=O)N2CCC[C@@H]3CN(Cc4cccs4)CC[C@H]32)cc1OC 15069514 LOXOMTGNRFXWPZ-GRPDDSCNSA-N 426.582 4.292 0 50 IIAA c1cc2nonc2cc1CN(CCN1CCCCC1)C[C@H]1CCCN(C2CCCC2)C1 20538547 IGGXSFIFCWMBPU-JOCHJYFZSA-N 425.621 4.165 0 50 IIAA O=S(=O)(c1ccc(F)cc1)N1N=C(c2cccs2)C[C@H]1c1cnc2ccccc2n1 225511934 UGQXFYRWOZVSLE-FQEVSTJZSA-N 438.509 4.370 0 50 IIAA Cc1noc(C)c1COc1ccccc1C(=O)N1CCC(c2ncc3n2CCCC3)CC1 469237368 TUZAJNDIAWSKMX-UHFFFAOYSA-N 434.540 4.423 0 50 IIAA O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CC[C@]4(C3)OCc3ccccc34)ccc21 770037056 HIDHZGHWQQDISL-SHQCIBLASA-N 425.484 4.412 0 50 IIAA Cc1noc(C)c1CN1CCCC(=O)N2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857698049 UHZQUVSBNOMBQY-JOCHJYFZSA-N 425.573 4.280 0 50 IIAA COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OC(C)C 1005792 SKMRPJHZVVSIMM-NDENLUEZSA-N 440.521 4.466 0 50 IIAA Cc1ccccc1OCc1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C 1062547 SMQZEIAQXDNEFX-UHFFFAOYSA-N 425.539 4.043 0 50 IIAA COc1cccc(NC(=S)N[C@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c1 1187795 ZVBPTLPOBSQRQG-HNNXBMFYSA-N 432.760 4.108 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccccc2)c2cc(C)ccc2C)cc1 2962389 LCTLUTLQPMSIJN-UHFFFAOYSA-N 436.577 4.166 0 50 IIAA O=C(NCc1ccncc1)c1ccc(OC2CCN(CCCc3ccccc3)CC2)cc1 11937317 NSZXLAIZMOGITP-UHFFFAOYSA-N 429.564 4.488 0 50 IIAA Cc1oc(-c2ccccc2NC(=O)[C@H]2CCCO2)nc1CNC(=O)CCc1cccs1 12327816 NGPQUWLLDVDAFZ-HXUWFJFHSA-N 439.537 4.078 0 50 IIAA O=C(N[C@H](c1ccco1)C(F)(F)F)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1 12763175 QTRBDLRDOBTIGR-LJQANCHMSA-N 436.430 4.093 0 50 IIAA O=C1CC[C@](CCC(=O)N2CCC[C@H](c3ccccc3)CC2)(Cc2ccc3c(c2)OCO3)N1 15000943 BIWIFIQCWDVQJL-CUNXSJBXSA-N 448.563 4.183 0 50 IIAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccccc1F)C1CCN(C(=O)CC(C)C)CC1 23129047 UXAAILVBVPEVJI-DEOSSOPVSA-N 428.596 4.195 0 50 IIAA COc1ccc([C@H]2Cn3nnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)c3CO2)cc1 169758358 HBLNGDANJNYNOB-QGZVFWFLSA-N 443.385 4.294 0 50 IIAA O=C(NCc1ccnc(OCC2CC2)c1)c1c(Br)cccc1Br 225582159 ZWEQUCPDIIOFOB-UHFFFAOYSA-N 440.135 4.325 0 50 IIAA O=C(Nc1cccc2ccccc12)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 239174590 QGXRMOATNJAHIP-KJNIBPJZSA-N 438.527 4.421 0 50 IIAA O=C1[C@H]2[C@H]3C[C@@H]([C@@H]4ON=C(c5ccc(Cl)cc5Cl)[C@@H]34)[C@H]2C(=O)N1c1ccccc1 247715200 MQPYUIPCUCPDST-VAGBSCRKSA-N 427.287 4.168 0 50 IIAA O=C(C[C@@H](Cn1cccc1)c1ccc(Cl)cc1)NCCc1nc(-c2ccccn2)no1 253410366 NGFCDRWSEYLGKU-SFHVURJKSA-N 435.915 4.119 0 50 IIAA Cc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 462309817 DEQKTQMWJLVDTH-UHFFFAOYSA-N 445.343 4.480 0 50 IIAA CO[C@@H](c1ccccc1Cl)[C@H](C)NCC(=O)Nc1cc(C)ccc1-c1n[nH]c(C)n1 481352257 SQWLJYFIKSFXJL-LHSJRXKWSA-N 427.936 4.046 0 50 IIAA O=C(CN1CCCCCCC1)Nc1ccc(NC(=O)c2ccc3c(c2)CCC(=O)N3)cc1 727396698 JOONIQJWKWJXPX-UHFFFAOYSA-N 434.540 4.028 0 50 IIAA Cc1ccc2c(C(=O)N3CCC4(CC3)OCCc3sc(C(=O)O)cc34)cc(C)nc2c1 1857688256 ZJNNYNZHLFVCRX-UHFFFAOYSA-N 436.533 4.316 0 50 IIAA Cc1nn(-c2ccccc2)c2ncc(NC(=O)N[C@@H]3CCN(c4ncccc4Cl)C3)cc12 1875307360 BUNZSJWJTQAGNI-MRXNPFEDSA-N 447.930 4.178 0 50 IIAA O=C(Cn1cnc2ccc(Br)cc2c1=O)Nc1cccc(Cl)c1Cl 630038 ANEZVLIVHXGRGH-UHFFFAOYSA-N 427.085 4.105 0 50 IIAA Cc1ccc(N2CCN(S(=O)(=O)c3cc(C)c(Br)cc3C)CC2)cc1C 944452 GHBFBGBKGVDENJ-UHFFFAOYSA-N 437.403 4.194 0 50 IIAA CCc1cccc(CC)c1NC(=O)C1CCN(S(=O)(=O)c2cc(C)ccc2OC)CC1 1063149 KRYPOJKXVZMFHT-UHFFFAOYSA-N 444.597 4.168 0 50 IIAA CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(OC)cc3)cc2)cc1 2631116 GJYVYNRHJFFNIK-UHFFFAOYSA-N 440.521 4.076 0 50 IIAA CC[C@@H](Sc1nnc(NC(=O)c2ccccc2Cl)s1)C(=O)Nc1nccs1 2848170 OJBYFKPCRMSSFP-LLVKDONJSA-N 439.975 4.410 0 50 IIAA C[C@@H](NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O)c1ccccc1 2864297 NHNBEHSPVAZWNJ-LLVKDONJSA-N 435.760 4.290 0 50 IIAA O=C(OC12CC3CC(CC(C3)C1)C2)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 4583757 BTXMZTWROTVEOU-ZCUVORPTSA-N 429.516 4.406 0 50 IIAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN([C@@H](C)Cc3ccc(C)cn3)CC2)c1 11753544 NBMRYEGKEKKCRZ-FQEVSTJZSA-N 437.584 4.109 0 50 IIAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)N[C@@H]2CCOC(C)(C)C2)c1 11998833 JLIMMAMSMYYYHW-GOSISDBHSA-N 430.589 4.168 0 50 IIAA O=C(c1ccc(OC2CCN(Cc3c[nH]nc3-c3ccccc3)CC2)cc1)N1CCCC1 12302695 IHPDKDRCCWZAEN-UHFFFAOYSA-N 430.552 4.356 0 50 IIAA COc1cc(CNCc2cccc(F)c2F)ccc1OC[C@@H](O)CN(C)C1CCCCC1 12303967 UNJWGLBDTJNPGM-NRFANRHFSA-N 448.554 4.267 0 50 IIAA C/C=C(\C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(=O)/C(C)=C/C 13301703 PNTWXEIQXBRCPS-JLTIQLCOSA-N 426.465 4.393 0 50 IIAA biogenic,in-vitro COc1ccc2cc(-c3n[nH]cc3CN(C)Cc3nc(-c4cccnc4)no3)ccc2c1 20455477 YEBMTFWMKLAJEM-UHFFFAOYSA-N 426.480 4.316 0 50 IIAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)[C@H]2CCCCCN2C)C3)s1 39447084 SIYDXNJPITUCCD-IEBWSBKVSA-N 430.545 4.051 0 50 IIAA Cc1cc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)nc(N2CCCC2)n1 64799737 LQVWCHYKQAISGM-UHFFFAOYSA-N 427.552 4.015 0 50 IIAA COc1cc(C(=O)N2CCO[C@H](c3cc(F)c(Cl)cc3Cl)C2)cc(OC)c1OC 170622647 ACEHGULTERZPCN-SFHVURJKSA-N 444.286 4.372 0 50 IIAA CO[C@H]1CCN(C(=O)CCCOc2ccc(Cl)cc2)[C@@H](CNC(=O)OC(C)(C)C)C1 225571025 ABYALJYYJUYGSX-MJGOQNOKSA-N 440.968 4.030 0 50 IIAA COc1ccc([C@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C(C)C)cc1O 263585371 HWSCDVBEMQCQRT-JOCHJYFZSA-N 431.492 4.137 0 50 IIAA biogenic COc1cc(F)cc2sc(NC(=O)[C@]3(C)CCCN(C(=O)c4ccccc4)C3)nc12 304102460 YJGMZAHVVMHYOU-JOCHJYFZSA-N 427.501 4.325 0 50 IIAA COc1ccc(CNS(=O)(=O)c2cc(Br)c(C)cc2Br)cc1 316901671 UGBSJXYSZDEAKJ-UHFFFAOYSA-N 449.164 4.007 0 50 IIAA COc1ccc(CN(C)[C@@H]2C[C@@H]3CC(=O)N(C)C[C@@H]3C2)cc1OCc1cccc(F)c1 1704338228 PMEWZDQRXFMSCX-RZUBCFFCSA-N 426.532 4.102 0 50 IIAA Cc1ccc(C(=O)N=[S@]2(=O)CCCN(C(=O)C[C@@H]3CCc4ccccc43)CC2)cc1F 2332238717 JGODNTPAALSBES-RQZFFVEVSA-N 442.556 4.095 0 50 IIAA CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccccc2Br)NC(=S)N1 1158972 WXWUCKHXOUYABB-SFHVURJKSA-N 430.371 4.497 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCSC(C)(C)C)c2cc(C)ccc2C)cc1 2988521 IRTKHXSHSJEDIQ-UHFFFAOYSA-N 448.654 4.455 0 50 IIAA O=C1CCCN1c1ccc(S(=O)(=O)NCCOc2ccc(C3CCCCC3)cc2)cc1 8892184 XFCOFLFTBLXHHX-UHFFFAOYSA-N 442.581 4.218 0 50 IIAA O=C(CCC1CCN(Cc2ccc(F)c(F)c2)CC1)N[C@@H]1CCN(Cc2ccccc2)C1 11753661 OESRUJLMKWAEAV-HSZRJFAPSA-N 441.566 4.348 0 50 IIAA CCN(C[C@H]1CCCN(CCc2cccc(OC)c2)C1)C(=O)Nc1ccc2c(c1)OCO2 11817757 IGLWZWTXNSJLGA-FQEVSTJZSA-N 439.556 4.232 0 50 IIAA CCOc1ccccc1CN1CCC[C@@H](CCC(=O)NCc2ccc(OC)cc2OC)C1 11818482 KDMOYRSXZCEQJB-FQEVSTJZSA-N 440.584 4.411 0 50 IIAA COc1ccc(CN(Cc2ccncc2)CC2CCN(C3CCN(C)CC3)CC2)c(F)c1 11938396 KFURUWMVTFYZTR-UHFFFAOYSA-N 440.607 4.038 0 50 IIAA O=C(c1cccc(Cl)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3ccon3)s2)C1 11958263 JIOYPGAHWWMCQA-CQSZACIVSA-N 436.942 4.340 0 50 IIAA COc1cc(CN2CCC(n3nccc3NC(=O)Nc3cccc(F)c3)CC2)ccc1O 12074113 BJILSHXDJVRCMC-UHFFFAOYSA-N 439.491 4.218 0 50 IIAA O=C(Cc1ccccc1)Nc1ccnn1C1CCN(Cc2cccc3cccnc23)CC1 14981557 NJXLPXBTJMGOBW-UHFFFAOYSA-N 425.536 4.450 0 50 IIAA Cc1ccsc1CN1CCN(c2cccc3c2C(=O)N(Cc2cccc(F)c2)C3=O)CC1 15069179 CYVNVOAULQSFRA-UHFFFAOYSA-N 449.551 4.314 0 50 IIAA Cc1ccc(-c2c(C)sc(NC(=O)[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2C(N)=O)cc1 17094963 PIYRNWOWYSNVGD-RLNQZENFSA-N 426.538 4.206 0 50 IIAA CCOC(=O)c1c(NC(=O)CSc2nnc(C(C)C)n2C)sc2c1CC[C@@H](C)C2 17100737 SECXURSGOCTZHL-GFCCVEGCSA-N 436.603 4.032 0 50 IIAA COc1ccccc1N1CCN([C@H]2CCCN(C(=O)CCc3cc(C)cc(C)c3)C2)CC1 59308031 DVXQWOPSMWOMHZ-DEOSSOPVSA-N 435.612 4.058 0 50 IIAA CSc1ccc(-c2ccc(=O)n(CC(=O)N3CCC(Cc4ccccc4)CC3)n2)cc1 61719371 PPBBRVGEEWHYRK-UHFFFAOYSA-N 433.577 4.114 0 50 IIAA O=C(CC1(n2cccc2)CCOCC1)Nc1nc(-c2ccc3c(c2)OCCCO3)cs1 952964202 SYDYJIVTWVARSG-UHFFFAOYSA-N 439.537 4.307 0 50 IIAA Cc1nnc(-c2cccc(C(=O)N=c3nc(-c4cccc(C(F)(F)F)c4)[nH]s3)c2)o1 1875316110 VQZAKEQRARJMSX-UHFFFAOYSA-N 431.399 4.257 0 50 IIAA COC(=O)Cc1ccc(S(=O)(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)cc1 2325820406 UACHVLDRPKPZOO-UHFFFAOYSA-N 442.364 4.153 0 50 IIAA O=C(NCC1(Cn2cc(-c3ccc4ccccc4n3)nn2)CC1)c1cc(F)c(F)cc1F 2325853472 QIWPNMCNBFZKDC-UHFFFAOYSA-N 437.425 4.121 0 50 IIAA CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)COc2ccc(Cl)cc2)c1 1145333 ZLNBWESRRBGGRY-UHFFFAOYSA-N 426.325 4.234 0 50 IIAA aggregator CCOc1ccc(N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 1206261 ZVRADHPGLONOGP-UHFFFAOYSA-N 440.521 4.282 0 50 IIAA CC(=O)c1c(C)nn(C[C@@H](O)COc2ccc(C(=O)c3ccc(Cl)cc3)cc2)c1C 2709675 MDSJCLMJGIXBMR-HXUWFJFHSA-N 426.900 4.027 0 50 IIAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)CC(C)(C)C)CC2)[C@H]1OCc1ccncc1 11785595 RPCRFGXSUYZPQQ-RPBOFIJWSA-N 449.595 4.154 0 50 IIAA CCN(Cc1ccccc1)C(=O)c1cc(NC(C)=O)c2c(c1)ncn2CCc1ccccn1 11964876 MFRCTEOUSKQWKH-UHFFFAOYSA-N 441.535 4.295 0 50 IIAA CC(=O)Nc1ccc(CN2CCC[C@H](CCC(=O)NCc3ccc(F)c(F)c3)C2)cc1 12201241 GWEWFMIBHNDXSU-GOSISDBHSA-N 429.511 4.232 0 50 IIAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)[C@@H]2CCOC(C)(C)C2)C3)s1 14963081 RGSNLPOEHRLMIN-PBHICJAKSA-N 431.529 4.382 0 50 IIAA CCOC(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)Nc2ccc(OC)c(OC)c2)C1 15071678 BRARRUJHXBKSNI-XMMPIXPASA-N 426.513 4.124 0 50 IIAA Cc1cc(F)ccc1-c1ccc(C(=O)N2CCC(C(=O)Nc3nncs3)CC2)cc1F 170629801 WHQHNYFQHOAJSP-UHFFFAOYSA-N 442.491 4.283 0 50 IIAA O=C(NCCN1CCc2ccccc21)N1CC=C(c2cccc(Br)c2)CC1 1479267126 UENIJCUTJHSFSQ-UHFFFAOYSA-N 426.358 4.311 0 50 IIAA COc1ccc(C(=O)O)cc1OCCNC(=O)OCC1c2ccccc2-c2ccccc21 1857779618 PJACNLGLCNYAQD-UHFFFAOYSA-N 433.460 4.311 0 50 IIAA Cc1ccccc1C[C@@H](CO)CN[C@@H](C)CCc1ccc(I)cc1 2325841701 DKIYIDNGRIOKOC-PKOBYXMFSA-N 437.365 4.362 0 50 IIAA O=C(CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Nc1cccc(Cl)c1 990754 ZBNFTUZGCZOBCV-SNDHGLFQSA-N 442.902 4.171 0 50 IIAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)c2ccccc2)cc1 1140350 UWIDXPMLGGIMKC-UHFFFAOYSA-N 428.485 4.058 0 50 IIAA CCOc1ccc(Nc2nc(N)nc(CC(=O)CSc3ccc(Cl)cc3)n2)cc1 2330121 UHXLJFBKYZFHDN-UHFFFAOYSA-N 429.933 4.153 0 50 IIAA CC1=C(C(=O)OCC(F)(F)C(F)(F)F)[C@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1 4065398 TUEPIEKUVRHOCW-NSHDSACASA-N 433.160 4.362 0 50 IIAA O=C(O[C@@H]1[C@H]([C@@H]2COC3(CCCCC3)O2)O[C@H]2OC3(CCCCC3)O[C@@H]21)c1ccccc1 5224103 DNPZOTRCZLEXQU-YDLBFBONSA-N 444.524 4.089 0 50 IIAA biogenic O=C(Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N1CC=C(c3ccccc3)CC1)C2)c1ccco1 12190876 UYODOQZISFFDIA-KRWDZBQOSA-N 447.516 4.049 0 50 IIAA C[C@H](CCn1cccn1)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1 12199240 HDMWGJDBFHSHHU-OAQYLSRUSA-N 434.588 4.157 0 50 IIAA O=C(NCc1nnc(SC[C@@H]2CCCO2)n1Cc1ccccc1)c1cccc(Cl)c1 14990602 YWXLPIOGOQYCTN-IBGZPJMESA-N 442.972 4.181 0 50 IIAA COc1ccc(C(=O)Nc2ccc(N3CCC(NCCc4ccncc4)CC3)cc2)cc1 15003778 BDBBZTBQLFYCQP-UHFFFAOYSA-N 430.552 4.144 0 50 IIAA O=S(=O)(c1cccc2cccnc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19638859 YLZHPQXNSZDDIV-UHFFFAOYSA-N 443.572 4.331 0 50 IIAA CSc1ccc(-c2ccc(C(=O)NCc3cccs3)c(N(C)CCN(C)C)n2)cc1 20235430 HGEPMFBKRARITN-UHFFFAOYSA-N 440.638 4.460 0 50 IIAA C/C=C(\C)C(=O)N1CCC([C@@H](Cc2ccccc2F)N(C)Cc2cn(C)nc2C)CC1 20783298 OSFUDNORONTISZ-BXOFLIMVSA-N 426.580 4.116 0 50 IIAA CCOc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3ON2c2ccccc2)ccc1O 137518855 DGJULFFNUSNKAN-RBZQAINGSA-N 444.487 4.150 0 50 IIAA COc1ccc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c32)cc1O 217808792 DZMFABCNVCLCEL-KRWDZBQOSA-N 430.412 4.321 0 50 IIAA biogenic O=C(N[C@H]1CCCN(c2ccc(Cl)c(Cl)c2)C1=O)c1cccc(-n2cccc2)n1 1875317722 AQYRCIIJWCMWOO-SFHVURJKSA-N 429.307 4.105 0 50 IIAA O=C(NCc1cccc(Cn2cnc3ccccc32)c1)c1ccn(-c2ccc(F)cc2F)n1 2325770863 VKWBCMNEXBXBPN-UHFFFAOYSA-N 443.457 4.479 0 50 IIAA CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1cc2cccc(OC)c2o1 1060770 FHIRMHPLWQXDRP-UHFFFAOYSA-N 433.493 4.249 0 50 IIAA Cc1ccc(N(CC(=O)Nc2ccc(Br)c(C)c2)S(C)(=O)=O)cc1Cl 1173730 BCHMLGWZEDSTNL-UHFFFAOYSA-N 445.766 4.124 0 50 IIAA Cc1ccc(Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc4c(cc32)OCCO4)cc1 8598614 AHVFQWPVTBXEJE-UHFFFAOYSA-N 429.447 4.500 0 50 IIAA CC(C)OCCN[C@@H]1CCc2c(sc3ncn(CCc4ccccc4Cl)c(=O)c23)C1 11910214 MSQYYNRSDXHAEI-QGZVFWFLSA-N 446.016 4.226 0 50 IIAA COc1cccc(CCNC(=O)[C@@H]2CC23CCN(Cc2cn(C)c4ccccc24)CC3)c1 12098491 UDDPYHDYYXZKIO-DEOSSOPVSA-N 431.580 4.148 0 50 IIAA c1ccc(Cn2c(SC[C@H]3CCCO3)nnc2C2CCN(Cc3cccnc3)CC2)cc1 12513725 JZCKYKUPPVMPAK-HSZRJFAPSA-N 449.624 4.372 0 50 IIAA CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H](N(C)Cc1nc(-c3ccccc3)cs1)C2 14746261 OJBHBOCWMIJIHQ-IBGZPJMESA-N 449.624 4.252 0 50 IIAA O=C(c1c[nH]c2ccccc12)[C@@H](O)[C@H](c1ccccc1)N1CCN(c2ccccc2)CC1 15017182 LLVJIEHGRJCBLN-BDYUSTAISA-N 425.532 4.275 0 50 IIAA CCCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@]12C(=O)N(CC)c1ccccc12 16448179 JFEWEUIIXUKGGM-DEOSSOPVSA-N 436.895 4.312 0 50 IIAA CC(=O)c1ccc(N2CCN(c3nc(-c4cc(C)cs4)ccc3C(=O)N(C)C)CC2)cc1 19113294 KXTWHAJAYKJPNU-UHFFFAOYSA-N 448.592 4.350 0 50 IIAA COc1cc(OC)c(NC(=O)[C@@H](C)n2nc(-c3cc(C)ccc3C)ccc2=O)cc1Cl 20095723 TWUPMRPBIJZGPH-OAHLLOKOSA-N 441.915 4.397 0 50 IIAA FC(F)(F)c1cccc(N2CCN([C@H]3CCCN(C4CSCCSC4)C3)CC2)c1 20209773 NDCZHWGCUDNLQN-IBGZPJMESA-N 445.620 4.140 0 50 IIAA CCc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4c(C)cc(C)cc4C)CC3)c2c1 20213102 DBMCNPPTQXKULO-UHFFFAOYSA-N 447.579 4.037 0 50 IIAA CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@H](O)[C@@H]1CC[C@H](O)CCc1ccccc1 43772329 GGXICVAJURFBLW-NNMUMPSRSA-N 432.601 4.186 0 50 IIAA in-vitro CC1(C)C(=O)[C@]2(C(=O)Nc3cccc(NC(=O)[C@]45CC[C@@H](C4)C(C)(C)C5=O)c3)CC[C@H]1C2 100770107 YIOPSQSJZGTJQG-ZCBOPKAYSA-N 436.552 4.354 0 50 IIAA COc1cccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccc(Cl)cc4)[C@H]3c3cccs3)C2=O)c1 101879390 ZAYSVDYPHSILKN-SLFFLAALSA-N 440.908 4.461 0 50 IIAA O=c1[nH]cnc2c1CN(c1nc(/C=C/c3ccccc3)nc3sc4c(c13)CCCC4)CC2 170685843 JRCNFDXXOSTLSC-ZHACJKMWSA-N 441.560 4.387 0 50 IIAA COc1cccc(N2C(=O)[C@H]3[C@@H](c4ccc(SC)cc4)N(c4ccccc4)O[C@H]3C2=O)c1 230019929 GWDKFFDTNYDZTC-YTFSRNRJSA-N 446.528 4.468 0 50 IIAA C[C@H](Oc1ccc(Cl)cc1Br)C(=O)N1CCC[C@@H]1[C@@H]1CCCC[C@@H]1O 241644473 PRAVPOLHNVFSPT-SDNTUTLCSA-N 430.770 4.412 0 50 IIAA CC(C)[C@](C)(O)c1nc([C@@H](NC(=O)OC(C)(C)C)c2ccccc2OC(F)(F)F)no1 252496662 PODOHOKUOIJSJG-LIRRHRJNSA-N 445.438 4.446 0 50 IIAA COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N[C@@H](c1nc2ccccc2n1C)C(C)C 334162813 ZRVBOCIRLBDMHJ-RUZDIDTESA-N 447.535 4.443 0 50 IIAA C[C@@H]1CCCN(S(=O)(=O)c2ccc3nc(NC(=O)c4ccc(F)cc4)sc3c2)C1 1775975512 BYYBENFSKJBMJU-CYBMUJFWSA-N 433.530 4.108 0 50 IIAA C[C@@H](NC(=O)c1c[nH]nc1-c1cccc(Cl)c1)[C@H](O)c1ccc(Br)cc1 1875254718 BSSHCQNXNCMJMD-ZMZPIMSZSA-N 434.721 4.345 0 50 IIAA CCN(CCCN=c1ccc(C(=O)N(Cc2nccs2)C2CC2)c[nH]1)C1CCCCC1 1875361035 OASXWQVWDMEAJM-UHFFFAOYSA-N 441.645 4.221 0 50 IIAA Cc1ccc([C@H](C)C(=O)N2CCC([S@@](C)(=O)=NC(=O)[C@H]3CCC(F)(F)C3)CC2)cc1 2332238602 FEPCRDMURBAMIC-PAGHIRBPSA-N 440.556 4.149 0 50 IIAA COc1ccccc1-c1cc(C(=O)N2N=C(C(F)F)C[C@]2(O)C(F)F)c2ccccc2n1 653793 BLBOTYISDQDXKM-QFIPXVFZSA-N 447.388 4.331 0 50 IIAA CC(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccccc2OC(C)=O)C3=O)cc1 793758 FDCFBAXTAXBXFK-UHFFFAOYSA-N 430.416 4.163 0 50 IIAA COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc1 1128625 GEEUVWOOMIXTJG-LICLKQGHSA-N 436.533 4.168 0 50 IIAA COc1ccc(-n2c(=O)c3c(n4c(S)nnc24)-c2ccccc2CC32CCCC2)cc1 1179594 XIZIVOVBFRJYIP-UHFFFAOYSA-N 430.533 4.212 0 50 IIAA COc1ccccc1/C=C/[C@H]1C(C(=O)OCc2ccccc2)=C(C)N=C2SCCC(=O)N21 2508883 SLOGLAYDDALYLW-SJFMBGHLSA-N 448.544 4.430 0 50 IIAA Cc1ccc(N(CC(=O)NCCSc2ccccc2)S(=O)(=O)c2ccccc2)cc1 2994820 XTVBUPIXRVAHCL-UHFFFAOYSA-N 440.590 4.099 0 50 IIAA CN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)C(=O)CCc1ccccn1 11665305 VCYMNQSQPOLVKA-UHFFFAOYSA-N 433.518 4.446 0 50 IIAA Cc1ccc2nc(OCc3ccccc3Cl)c(CNC[C@@H]3CCS(=O)(=O)C3)cc2c1 11913640 TUPYEQJWAJNDCX-KRWDZBQOSA-N 444.984 4.300 0 50 IIAA COc1cc(CN(Cc2cccnc2)C(=O)c2ccccc2F)ccc1O[C@H]1CCOC1 12244372 DIOZUSBMGYKLQI-FQEVSTJZSA-N 436.483 4.240 0 50 IIAA CCS(=O)(=O)c1ncc(CN(C)[C@@H](C)c2nc(C)sc2C)n1CCc1ccccc1 12433367 IYWOUKLQRJMQTC-INIZCTEOSA-N 446.642 4.186 0 50 IIAA O=C(C1CC1)N1CCC(Oc2ccc(C(=O)N3CCCC[C@@H]3c3nccs3)cc2)CC1 12591950 IOJFYVKMAKDDFV-OAQYLSRUSA-N 439.581 4.290 0 50 IIAA CCC(=O)N1CCN(c2ccccc2NC(=O)COc2cc(C)c(Cl)c(C)c2)CC1 16286149 DDLNNEKYLMWQEJ-UHFFFAOYSA-N 429.948 4.033 0 50 IIAA c1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cnc(N3CCOCC3)s2)nc1 20294691 BCQWWPSNZXKBIA-QHCPKHFHSA-N 431.565 4.004 0 50 IIAA O=C(NC[C@H](c1cccs1)N1CCOCC1)c1cc(-c2ccc3c(c2)CCCC3)on1 21351921 NALMLJDQZFGRBZ-OAQYLSRUSA-N 437.565 4.085 0 50 IIAA O=C(Nc1ccc(Br)cc1)c1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 96901020 ZNQXZTWGLYOZBG-HDICACEKSA-N 427.298 4.381 0 50 IIAA O=C(Oc1ccccc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1ccc(Br)cc1 101068820 UILJWMXNKDWNKM-IYBDPMFKSA-N 426.266 4.124 0 50 IIAA COc1cccc(CCC(=O)N[C@@H]2CCCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)C2)c1 169753431 VIXHHDMVWQKMCP-HXUWFJFHSA-N 438.959 4.457 0 50 IIAA C[C@@H](Cn1cc(CN(C)C(C)(C)C)nn1)NC(=O)c1c(Cl)ccc(Cl)c1Cl 1875344975 QMLUSWIJMWEYAY-NSHDSACASA-N 432.783 4.287 0 50 IIAA CC(=O)NCc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(-c3ccc4ccccc4c3)[nH]n2)s1 2325873630 NPTKQULCYKTLCY-CQSZACIVSA-N 447.516 4.356 0 50 IIAA CC(C)(C)Oc1cc(Br)cc(C(=O)N[C@H](C(=O)O)c2cc(F)ccc2F)c1 2325876300 QELNUEJGMXDGFM-INIZCTEOSA-N 442.256 4.460 0 50 IIAA CCOC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc2c1CC(C)(C)OC2 752940 BMDQRDKFPBHTDD-UHFFFAOYSA-N 427.478 4.135 0 50 IIAA O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1)N1CCOCC1 831501 SSFHSPCGFJQZQL-UHFFFAOYSA-N 449.363 4.192 0 50 IIAA O=C(Nc1ccc(OC(F)(F)F)cc1)[C@@H]1CC(c2cccc(Br)c2)=NO1 1126277 NBGMPVHBFWUQMN-HNNXBMFYSA-N 429.192 4.479 0 50 IIAA CS(=O)(=O)N(CC(=O)Nc1ccc(F)cc1F)c1ccc(Oc2ccccc2)cc1 1137285 FQEQOMXJSSOHTJ-UHFFFAOYSA-N 432.448 4.162 0 50 IIAA CCc1ccccc1NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 1145904 JQEGJMIXBUXKOT-UHFFFAOYSA-N 434.867 4.326 0 50 IIAA CC[C@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1OC)C2=O)C(=O)c1ccccc1 1159382 GMWGTCVPNCPOFK-NRFANRHFSA-N 443.455 4.314 0 50 IIAA COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)c1 1181798 PMAPKMLVPFOJSU-UHFFFAOYSA-N 449.488 4.344 0 50 IIAA COC(=O)c1c(NC(=O)COc2ccc(C(C)(C)C)cc2)sc2c1[C@@H](C(=O)OC)CC2 1744158 JOPBXPMOGFOSFJ-HNNXBMFYSA-N 445.537 4.053 0 50 IIAA O=C(CSc1nc2ccccc2s1)Nc1ncc2c(n1)C[C@@H](c1ccco1)CC2=O 2236329 NKARQIXOVXZZAL-GFCCVEGCSA-N 436.518 4.323 0 50 IIAA Cc1ccc(SCCNC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)cc1 2858750 KOJYQIUJCFDOKB-UHFFFAOYSA-N 440.590 4.342 0 50 IIAA O=C(NC(=S)Nc1cc(Cl)ccc1N1CCOCC1)c1cccc2ccccc12 2874557 IDTCGTJGWRKPRC-UHFFFAOYSA-N 425.941 4.457 0 50 IIAA Cc1cc(C)cc(OCc2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)c1 2881551 FJEVVFHVBUIKPE-UHFFFAOYSA-N 439.566 4.351 0 50 IIAA CCn1cc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)c(C)n1 11814077 NIGFOKNTGDNHGU-UHFFFAOYSA-N 434.588 4.206 0 50 IIAA O=C(NCCc1ccccn1)[C@@H]1CC12CCN(Cc1nc(-c3ccccc3)cs1)CC2 11881035 RHRZIADTTIDQKN-NRFANRHFSA-N 432.593 4.166 0 50 IIAA CCOC(=O)N1CCC(NC(=O)CCc2nnc(-c3ccc(-c4ccccc4)cc3)o2)CC1 12074955 UXVOWGJAUHFPGP-UHFFFAOYSA-N 448.523 4.073 0 50 IIAA COc1ccc(C(=O)NCc2nnc(SCc3ccccc3F)n2CC(C)C)cc1 12244579 GOQJRUYZWWOXIR-UHFFFAOYSA-N 428.533 4.304 0 50 IIAA O=C(NC(=S)Nc1ccc(F)c(Cl)c1)c1ccccc1I 12292542 YKWLUEXNXSKTET-UHFFFAOYSA-N 434.661 4.211 0 50 IIAA O=C(NCCc1ccc(C(F)(F)F)cc1)[C@H]1CCC(=O)N(CCCc2ccccc2)C1 12594283 JUHWAQQRXYFDFE-FQEVSTJZSA-N 432.486 4.236 0 50 IIAA OCC[C@H]1CN(CC2=Cc3cc(Cl)ccc3OC2)CCN1CCCc1ccccc1 20781164 HKDWOQIEBCPHIO-DEOSSOPVSA-N 426.988 4.117 0 50 IIAA COc1ccc(-c2cc(N3CCC[C@@H](NC(=O)c4cc(Cl)ccc4OC)C3)[nH]n2)cc1 169753663 YUYWYSFLZDUTGV-QGZVFWFLSA-N 440.931 4.146 0 50 IIAA O=C(OCc1ccccc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 239090936 HMFCJTKNQLOPIX-NXQKYAITSA-N 437.923 4.026 0 50 IIAA C[C@@]1(c2ccc(F)c(F)c2)NC(=O)N(CN2CCC[C@H]2c2nc3ccccc3s2)C1=O 242339005 ZEDJCQHNOLGCDG-JTSKRJEESA-N 442.491 4.136 0 50 IIAA Cc1ccc(CN2CCSCC2)cc1NS(=O)(=O)c1cnc2ccc(F)cc2c1 2325732482 PBDWCMLLJOYZPN-UHFFFAOYSA-N 431.558 4.032 0 50 IIAA Cn1ncc(C(=O)N[C@@H]2C[C@]23CCc2cc(Br)ccc23)c1Cc1ccccc1 2325840455 AVQIQAUGMPKWNZ-GGAORHGYSA-N 436.353 4.160 0 50 IIAA Cc1ccc(Cl)c(NC(=S)N2CCN(Cc3cccc(F)c3)C(=O)C2)c1Cl 2325853310 LBMNBTZVCSQGPK-UHFFFAOYSA-N 426.344 4.482 0 50 IIAA Cc1ccc(NC[C@@H](O)COc2ccc(OC[C@H](O)CNc3ccc(C)cc3)cc2)cc1 758012 FBXKQZDIIYRQHD-DNQXCXABSA-N 436.552 4.007 0 50 IIAA COc1ccc(N([C@@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 821429 VVRLEZGNMWCFAB-KRWDZBQOSA-N 440.521 4.281 0 50 IIAA COc1ccccc1-n1c(SCC(=O)N2CCc3ccccc32)nc2ccccc2c1=O 3477583 VCPCLSGLWPYSCY-UHFFFAOYSA-N 443.528 4.076 0 50 IIAA COc1cc(-c2cnc3ccccc3c2)cc2c1OCCN(C(=O)Cc1c(C)noc1C)C2 12247160 SSKVKMNJPPITOZ-UHFFFAOYSA-N 443.503 4.479 0 50 IIAA Cc1nc(Nc2ccc(NC(=O)Cc3c[nH]c4ccccc34)cc2)cc(N2CCOCC2)n1 67604652 RXGZNXILTKBLMC-UHFFFAOYSA-N 442.523 4.028 0 50 IIAA COc1cccc(C(=O)N2CCCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)CC2)c1OC 169753018 GNSOHLNTWYTIFT-UHFFFAOYSA-N 440.931 4.100 0 50 IIAA CCCOc1ccccc1Oc1ncccc1CNC(=O)c1nc(-c2cnn(C)c2)oc1C 437667319 HYHQDLDXWOETJR-UHFFFAOYSA-N 447.495 4.290 0 50 IIAA CCS(=O)(=O)c1ccc(CCc2nc([C@@H](C)OC)nn2-c2ccc(Cl)cc2)cc1 1875348879 FUKHLVKOLTWOJZ-OAHLLOKOSA-N 433.961 4.207 0 50 IIAA Cc1ccc2oc(C(=O)NCC[C@H](C)N(C)C(=O)c3cnn(C4CCCC4)c3C)cc2n1 2325827993 WAJGNXQSMHVKBZ-INIZCTEOSA-N 437.544 4.037 0 50 IIAA CCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccccc3C(=O)OC)sc2c1 2338477 VJFINLOJMZMRSJ-UHFFFAOYSA-N 429.523 4.162 0 50 IIAA COCCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccccc1 2837099 NBQMSJIAUABJRA-UHFFFAOYSA-N 447.358 4.085 0 50 IIAA COc1ccc2c(c1)CC[C@@H]1C2=NN(C(C)=O)[C@@H]1c1cccc(I)c1 8431155 NDLXUNDYJMHUIG-UYAOXDASSA-N 446.288 4.170 0 50 IIAA COc1ccc(CNC(=O)Cc2ccc(NC(=O)N3CCSc4ncccc43)cc2)cc1 8594753 CVQPKPLNVLFHDC-UHFFFAOYSA-N 448.548 4.093 0 50 IIAA O=C(c1cn(Cc2ccc(Cl)cc2)nn1)N1CCCC[C@H]1c1nc2cc(F)ccc2[nH]1 11935174 HZKMOEMJDXRXKP-FQEVSTJZSA-N 438.894 4.363 0 50 IIAA O=C(CSc1ncccn1)N1CCC[C@H](c2ncncc2-c2ccccc2Cl)C1 11969590 QJPHLVHBGDEQMM-HNNXBMFYSA-N 425.945 4.085 0 50 IIAA COc1cccc(NC(=O)CCC2CCN(Cc3cnc(N4CCCC4)s3)CC2)c1 12056928 PXHYYOQOQZINPP-UHFFFAOYSA-N 428.602 4.383 0 50 IIAA COc1ccc(OC)c(NC(=O)N(C)C[C@H]2CCCN(CCc3ccc(F)cc3)C2)c1 12298660 BGJBKPDLYXUISV-LJQANCHMSA-N 429.536 4.261 0 50 IIAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)NCCc2ccccc2)CC1 12584095 YBEPWDZCMPYDOU-UHFFFAOYSA-N 428.960 4.480 0 50 IIAA CN(C)Cc1cccc(N/C(=C2\C(=O)Nc3cc(C(=O)N(C)C)ccc32)c2ccccc2)c1 52509453 HOMJAAIVTDVQJA-IZHYLOQSSA-N 440.547 4.383 0 50 IIAA in-vitro COC(=O)CCCNc1nc(CN2CCCC[C@@H]2c2nccs2)nc2ccccc12 55053435 UJEFYYLJKWAFTF-GOSISDBHSA-N 425.558 4.179 0 50 IIAA OC1(c2ccc3c(c2)CN(Cc2ccncc2)CCO3)CCN(c2ccccc2F)CC1 55182531 ATGVKSZFORTMSQ-UHFFFAOYSA-N 433.527 4.103 0 50 IIAA COc1ccc(-c2cc(N3CCC[C@H](NC(=O)c4cc(F)ccc4Cl)C3)[nH]n2)cc1 169753682 UAOKWSPTCRGZDL-INIZCTEOSA-N 428.895 4.277 0 50 IIAA C[C@@H]1CCc2c(sc(NC(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)c2C(=O)NC2CCCC2)C1 239038834 FAAHUNQTHDRRLO-MEYPQBBUSA-N 442.581 4.007 0 50 IIAA Cc1ccccc1NC(=O)c1c(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)sc2c1CCC2 239402650 QWNXAPJFFFWNRO-KODHJQJWSA-N 436.533 4.259 0 50 IIAA O=C(NC[C@H](c1ccc(Cl)cc1)N1CCCCC1)c1ccccc1N1CCOCC1 825535334 VRHBPOATOPEWAA-HSZRJFAPSA-N 427.976 4.134 0 50 IIAA C[C@H]1CN(Cc2ccccn2)CC[C@@H]1NC(=O)c1ccc2c(c1)ncn2Cc1ccccc1 2325732148 LEBQYJZPRHUHMA-RDPSFJRHSA-N 439.563 4.120 0 50 IIAA Cc1ccc(C(=O)Nc2ccc(Br)cc2)cc1S(=O)(=O)Nc1ccccn1 888024 VTRLTAODKYTUNO-UHFFFAOYSA-N 446.326 4.206 0 50 IIAA Cc1ccc(OCC(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)c(C)c1 1058421 NPVHAOAPEVAHIS-UHFFFAOYSA-N 443.547 4.283 0 50 IIAA COC(=O)c1c(NC(=O)COc2ccc(C(C)C)c(C)c2)sc2c1[C@H](C(=O)OC)CC2 1770630 JADISZPFSRCEFI-MRXNPFEDSA-N 445.537 4.187 0 50 IIAA COC(=O)C(C)(C)[C@H]1c2cc(Br)ccc2OC(=O)[C@@H]1C(=O)c1ccccc1 2438157 KIDRWENGXWBOFA-IRXDYDNUSA-N 431.282 4.150 0 50 IIAA CCCN1C(=O)[C@@](O)(CC(=O)c2ccc(OCC)cc2)c2cc(Br)ccc21 3105173 NPCZJLYEUMLYGO-OAQYLSRUSA-N 432.314 4.065 0 50 IIAA COC(=O)c1sc2nc(CN3CCSCC3)ccc2c1NC(=O)c1ccccc1C 11785866 KVGSLVIWGMFNDT-UHFFFAOYSA-N 441.578 4.192 0 50 IIAA COCCN(Cc1cccn1-c1ccccn1)C[C@H]1CCCN(C2Cc3ccccc3C2)C1 11818107 UNOOOWGTMZJMOW-HSZRJFAPSA-N 444.623 4.200 0 50 IIAA COCCN1CCC(CN(Cc2ccncc2)Cc2ccc(OC(F)(F)F)cc2)CC1 11873366 HJGLSMNLHJTEND-UHFFFAOYSA-N 437.506 4.341 0 50 IIAA Cc1ccc(-c2nn(-c3cccc(F)c3)cc2CN2CCC(O)(c3ccccn3)CC2)o1 12305776 XZCWCZQVDOLCAZ-UHFFFAOYSA-N 432.499 4.458 0 50 IIAA CCn1ccnc1CN1CCC(Oc2cc(Cl)ccc2C(=O)N2CCCCC2)CC1 12316469 JGLISNCUBYTNRS-UHFFFAOYSA-N 430.980 4.226 0 50 IIAA COc1ccc(Cl)cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 16226995 WJMCPHLOYYEMRN-UHFFFAOYSA-N 448.903 4.322 0 50 IIAA CC(C)N1CCC(N2CCN(Cc3sc4ccccc4c3Cl)C[C@@H]2CCO)CC1 19227933 YPHFAJHRKHJJGN-IBGZPJMESA-N 436.065 4.296 0 50 IIAA C[C@H](NC(=O)[C@H](c1ccccc1)N(C)C)c1nc(-c2ccc(Br)cc2)c[nH]1 170606029 UQQWFCSWCNVVSX-LIRRHRJNSA-N 427.346 4.319 0 50 IIAA CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(F)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 229898760 CLDHLEJEAVKJKI-YTFSRNRJSA-N 432.451 4.276 0 50 IIAA O=C(c1cc2ncccn2n1)N(Cc1cccc(OCc2ccsc2)c1)C[C@@H]1CCCO1 299760140 NUJVHGPEBSXSCQ-NRFANRHFSA-N 448.548 4.191 0 50 IIAA O=C(NC[C@H]1[C@H]2c3ccccc3C[C@H]21)c1ccc(C(=O)NC[C@@H]2[C@@H]3Cc4ccccc4[C@@H]23)cc1 488716768 SDCOXSDXNHAZIK-WBKISLEQSA-N 448.566 4.318 0 50 IIAA CN1CC[C@@H](CNC(=O)c2cc3c(cc2Cl)NC(=O)C3)[C@@H]1c1ccc(Cl)c(F)c1 1336244889 RPEQHEARPABEAZ-YUNKPMOVSA-N 436.314 4.050 0 50 IIAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cn(-c2ccccc2)nc1-c1ccccc1 638348 DZXMKIRZVSQDHT-UHFFFAOYSA-N 443.503 4.120 0 50 IIAA CC(C)NC(=O)c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 674778 GJNKCVILJLUVAW-UONOGXRCSA-N 431.256 4.444 0 50 IIAA Cc1ccc(C)c(N2CCN(C(=O)c3cc4cc(Br)ccc4oc3=O)CC2)c1 719809 ISOQOXCFSNUQHM-UHFFFAOYSA-N 441.325 4.135 0 50 IIAA COc1ccc(N(CC(=O)Nc2cccc(SC)c2)S(=O)(=O)c2ccccc2)cc1 1213931 IWEJAFSRWWSZOQ-UHFFFAOYSA-N 442.562 4.251 0 50 IIAA O=C(NC[C@@H]1CCCO1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2 8660818 RQFZLFHJMVVECP-SQWLQELKSA-N 428.842 4.106 0 50 IIAA COc1ccc([C@@H](C)N(C)C(=O)C2CCN(c3nc(C)c4ccc(OC)cc4n3)CC2)cc1 14884923 QQGJPGGMPJSMJF-GOSISDBHSA-N 448.567 4.391 0 50 IIAA O=C(NCc1nnc(SCc2ccncc2)n1Cc1ccccc1)c1ccc(F)cc1 14977218 UHFZKEOJLLINIJ-UHFFFAOYSA-N 433.512 4.083 0 50 IIAA Cc1cccc(-n2cc(CN3CCN(c4nonc4C)CC3)c(-c3cccc(F)c3)n2)c1 15076419 BNDXYGSXPNITAB-UHFFFAOYSA-N 432.503 4.000 0 50 IIAA Cc1nc2cc(OCc3cc(C(=O)N4CCN(C)[C@@H](c5ccccc5)C4)no3)ccc2s1 20210162 FIWMLSJKUHJFAP-JOCHJYFZSA-N 448.548 4.301 0 50 IIAA Cc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)Cn1cnc2ccccc2c1=O 20915504 GQMUZADNTBBLTM-HHHXNRCGSA-N 448.526 4.361 0 50 IIAA O=C1Nc2c(Br)cc(Br)cc2C1(Br)Br 22590166 UNTVJWYGRFKTHU-UHFFFAOYSA-N 448.734 4.106 0 50 IIAA biogenic O=C(Nc1nc(-c2ccc(F)cc2)ns1)c1ccc(OCC(F)(F)C(F)F)nc1 732944371 QNCHEDFWBMHCFQ-UHFFFAOYSA-N 430.358 4.271 0 50 IIAA O=C(NCC1(c2ccc(Br)cc2)CCOCC1)[C@H](O)c1ccccc1Cl 764946056 IPRIMJCLTSOZMJ-GOSISDBHSA-N 438.749 4.001 0 50 IIAA C[C@H](OC(=O)[C@H]1CC(=O)N(c2nccs2)C1)c1ccc(Cl)c(Br)c1 2325703421 DMGJCSFSANEGMD-ONGXEEELSA-N 429.723 4.216 0 50 IIAA O=C(c1c(C(F)(F)F)nn(-c2ccccc2)c1C(F)F)N(CCO)Cc1ccccc1 2325709944 ANWAHONGHIPQRX-UHFFFAOYSA-N 439.384 4.463 0 50 IIAA CC(=O)Oc1cccc(NC(=O)c2cccc(C(=O)Nc3cccc(OC(C)=O)c3)c2)c1 1234964 VRUTXMQQNLYKSZ-UHFFFAOYSA-N 432.432 4.042 0 50 IIAA CCc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCc4cn(C)nc4C)c3n2)s1 2794261 QXXRWOIYZBJPNP-UHFFFAOYSA-N 448.474 4.011 0 50 IIAA CCc1c(O)nc(S[C@@H](C)C(=O)Nc2cccc(Cl)c2)n(-c2ccccc2)c1=O 10034986 NAJUCUALPXGDNB-ZDUSSCGKSA-N 429.929 4.273 0 50 IIAA COc1ccc(CN(C)Cc2ccc(C)o2)cc1OC[C@H](O)CN1CCCCCCC1 12057393 RJRZNVXKRTXTGV-JOCHJYFZSA-N 430.589 4.234 0 50 IIAA CCc1nnc(SCC(=O)N[C@H]2CC(C)(C)Cc3c2cnn3-c2ccccc2C)o1 12314372 NTKBDXRGFMHRKQ-INIZCTEOSA-N 425.558 4.048 0 50 IIAA O=C1CCCc2occ(C(=O)N(CC3CCN(C4CCCC4)CC3)C[C@H]3CCCO3)c21 14976287 CGKVWVNDOXPIDK-HXUWFJFHSA-N 428.573 4.074 0 50 IIAA Cc1ccc(OCCOCCOc2ccc(Cl)cc2/C=C2\SC(=N)NC2=O)cc1 15800283 JMCRSTKNJVAIDQ-UYRXBGFRSA-N 432.929 4.261 0 50 IIAA COc1cccc(-c2cc(C(=O)N3CCOCC3)c3cc(Br)ccc3n2)c1 16392123 RJMLWTRDSYQQEX-UHFFFAOYSA-N 427.298 4.145 0 50 IIAA CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(OC)c(Cl)cc1OC 19645486 IEBZGXUNMWNNJX-UHFFFAOYSA-N 446.960 4.290 0 50 IIAA CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@@H]21 38309999 XWLXKKNPFMNSFA-KKZPJREQSA-N 436.589 4.106 0 50 IIAA in-vitro O=C1NC(=O)[C@](CCc2ccccc2)(C2CCN(C/C(Cl)=C/c3ccccc3)CC2)N1 55120145 HBXKRRNRIFEIKK-BDPRQDHOSA-N 437.971 4.189 0 50 IIAA C[C@H]1CO[C@H](c2cccc(C(F)(F)F)c2)CN1C(=O)c1ccc2c(c1)N[C@H](C)CC(=O)N2 1298394720 CIDUIEQMGDUEIV-CKNLXJGOSA-N 447.457 4.450 0 50 IIAA Cc1cc(Br)cc(C)c1S(=O)(=O)Nc1cc(Cc2ccccc2)nn1C 2325841927 KJQBPYYWXDCCED-UHFFFAOYSA-N 434.359 4.191 0 50 IIAA COc1ccccc1OS(=O)(=O)c1cnc(-c2ccc(Br)cc2)s1 2325879499 XKGKRAKIIYEGFA-UHFFFAOYSA-N 426.313 4.349 0 50 IIAA O=C(O)CSc1nnc(COc2cccc3cccnc23)n1-c1ccc(Cl)cc1 1058185 DFBMRYUHFMQFPM-UHFFFAOYSA-N 426.885 4.225 0 50 IIAA CCOC(=O)COc1ccc2c(=O)c(Oc3cnn(-c4ccccc4)c3)c(C)oc2c1C 1143083 MZXDYPAMKFPWPW-UHFFFAOYSA-N 434.448 4.330 0 50 IIAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C)cc1 1167371 XRDVCUWSAIXIGO-UHFFFAOYSA-N 440.306 4.125 0 50 IIAA COc1ccc(NC(=O)c2cnn3c2N[C@@H](c2ccco2)C[C@@H]3C(F)(F)F)c(OC)c1 6924572 LDCHHMCNLPLOEI-RHSMWYFYSA-N 436.390 4.406 0 50 IIAA COc1ccc(CCNC(=O)Cc2c(C)c3cc4c(C)coc4cc3oc2=O)cc1OC 8612920 KDEYRTCQFYWDSX-UHFFFAOYSA-N 435.476 4.075 0 50 IIAA biogenic O=C(c1cn2ccsc2n1)N(Cc1cccc(OC[C@H]2CCOC2)c1)Cc1ccccn1 11789526 DMRNRBMFXXXLPQ-IBGZPJMESA-N 448.548 4.049 0 50 IIAA CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C[C@H]3C(=O)NCCCc2ccncc2)cc1 12247399 KAPNUBNCELUUQU-QHCPKHFHSA-N 433.596 4.370 0 50 IIAA CSc1nnc2c(n1)O[C@H](c1cn(C(C)=O)c3ccccc13)N(C(C)=O)c1ccccc1-2 12380266 USTJWQLCXFRSPD-JOCHJYFZSA-N 445.504 4.319 0 50 IIAA COc1ccc(CN(C)Cc2ccsc2)cc1OC[C@@H](O)CN(C)Cc1ccccc1 12703867 YWMBIIZZZGLBMV-QHCPKHFHSA-N 440.609 4.260 0 50 IIAA CC[C@@H](C)CN1CCC2(CC1)C(=O)N(Cc1cccc(OC)c1)C(=O)N2CCC(C)C 14536625 OYPRTBGIGBOWOF-HXUWFJFHSA-N 429.605 4.386 0 50 IIAA Cc1ncsc1CCOc1cccc(CN(C[C@@H]2CCCO2)C(=O)c2cccnc2)c1 20271379 KMAMGVGYJJGNLQ-QFIPXVFZSA-N 437.565 4.289 0 50 IIAA CCn1ccc(CN(CCc2c[nH]c3ccccc23)S(=O)(=O)c2ccc(C)c(C)c2)n1 20607042 GONWPJJWTFRZPN-UHFFFAOYSA-N 436.581 4.435 0 50 IIAA CC(C)Cn1ccc2c(NC(=O)CC[C@H]3N=C(O)N(Cc4ccccc4)C3=O)cccc21 253394431 BCCIZYGXJAVXNM-OAQYLSRUSA-N 432.524 4.341 0 50 IIAA O=C(C[C@@H](c1ccsc1)n1cccc1)Nc1ccc(N2CCCCS2(=O)=O)cc1 263587013 BBWZFMARYQAOSG-FQEVSTJZSA-N 429.567 4.098 0 50 IIAA O=S(=O)(NCc1ccccn1)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 263639679 DEOMPDFEUCIMTL-UHFFFAOYSA-N 443.834 4.420 0 50 IIAA Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)NC[C@H]4[C@H]5c6ccccc6C[C@H]54)cc3C2=O)c1 488701469 HEAWHGCKTVQXBP-PWWKTKHKSA-N 436.511 4.420 0 50 IIAA Cc1cc2ncn(C[C@H](O)CNC(=O)Nc3nc(-c4cccc(F)c4)cs3)c2cc1C 1875253130 RFODRIAPLJYZAY-QGZVFWFLSA-N 439.516 4.098 0 50 IIAA O=c1ccccn1Cc1ccc(-c2nc(Cc3ccc(F)c(Br)c3)no2)o1 1875260263 DGMXSJPMPMRSRI-UHFFFAOYSA-N 430.233 4.032 0 50 IIAA O=C1C[C@@H]2CCCCN2CCCN(C(=O)c2cc(C3CC3)nc3ccccc23)CCCCN1 2100533417 OHYPERQWDUOAME-NRFANRHFSA-N 448.611 4.099 0 50 IIAA C[C@@H]1C[C@H]1CCNC(=O)c1cccnc1N1CCOc2c(Br)cccc2C1 2325825184 ICDQQQCYLVCDAF-HUUCEWRRSA-N 430.346 4.019 0 50 IIAA O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCc1ccco1 1072620 HQQKADUXJCAZAK-UHFFFAOYSA-N 439.320 4.098 0 50 IIAA CCCc1cc2c(=O)c(-c3nc4ccccc4s3)c(COCC(=O)O)oc2cc1O 1155565 QICRAZJGPNUXLJ-UHFFFAOYSA-N 425.462 4.329 0 50 IIAA biogenic CCCCOC[C@@H]1C[C@@]2(C[C@](C)(c3csc(Nc4ccc(C)cc4)n3)OC2=O)C(=O)O1 2109335 QYVHMNFSAAPKOQ-JJEOQYAHSA-N 444.553 4.476 0 50 IIAA biogenic COc1ccc(Cl)cc1S(=O)(=O)Oc1ccc(C(=O)OCc2ccccc2)cc1 3000081 IHQCNRNAAZTRIP-UHFFFAOYSA-N 432.881 4.473 0 50 IIAA COc1ccc(OC)c(CC(=O)N[C@@H]2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)c1 11661031 HREOERVJOYACMR-OAQYLSRUSA-N 437.515 4.401 0 50 IIAA COc1ccc(OC2CCN(C(=O)C3CC3)CC2)c(C(=O)N(C)Cc2sccc2C)c1 11873611 JRCWTOJLAFKWAM-UHFFFAOYSA-N 442.581 4.117 0 50 IIAA C[C@H]1CCCN(C(=O)C[C@@]2(c3ccc(-c4ccccc4)cc3)CC(=O)N(C3CC3)C2=O)C1 12155188 UYMFSCBNFABKMI-PPHZAIPVSA-N 430.548 4.161 0 50 IIAA O=C(OCc1ccc(Br)cc1)c1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1 16247326 AYLWBDPEIRUBNA-KDURUIRLSA-N 440.293 4.262 0 50 IIAA CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCC3)C1 19636299 DJLWLETXZADIIA-DLBZAZTESA-N 442.537 4.146 0 50 IIAA Cc1oc(-c2cccs2)nc1CN1CCN(CCCc2ccccc2)[C@@H](CCO)C1 22919250 AGBRGDCVWZLOLU-NRFANRHFSA-N 425.598 4.213 0 50 IIAA C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2CCc3cccc(F)c32)c1 491172776 STCUZKGMGLHBKA-INIZCTEOSA-N 436.508 4.169 0 50 IIAA O=C(/C=C/c1ccc2ccccc2n1)Nc1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1 916426122 GSIYOJMQFROVBF-FOCLMDBBSA-N 448.482 4.486 0 50 IIAA COc1ccc(CNS(=O)(=O)c2cc(C)c(Br)cc2Br)cc1 1775971985 QWDKWZGYTLINQN-UHFFFAOYSA-N 449.164 4.007 0 50 IIAA O=C(Nc1cccc(-c2cc[nH]n2)c1)C(=O)N[C@H](COc1ccccc1F)c1ccccc1 1875316648 FHQGEFJRSSITLE-JOCHJYFZSA-N 444.466 4.091 0 50 IIAA C=CC(=O)NC[C@@H](Cc1ccccc1)[C@@H]1CCCCN1C(=O)c1nc2ccccc2s1 1875383373 RDKDFRXFWRIRAQ-CTNGQTDRSA-N 433.577 4.452 0 50 IIAA COc1ccc(C(=O)COC(=O)/C=C/c2ccc(Oc3cccnc3)c(F)c2)c(OC)c1 2325729644 HSHBNNVXQKDTMR-UXBLZVDNSA-N 437.423 4.470 0 50 IIAA O=C(c1nc(=NCc2ccco2)[nH]cc1Cl)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822615 DZUYGPRAXBAJEO-UHFFFAOYSA-N 447.322 4.094 0 50 IIAA CCN(CC)[C@@H](CN=c1[nH]nc(C(F)(F)F)cc1Br)c1cccc(OC)c1 2325862333 QMCUXDHLCVQEGP-HNNXBMFYSA-N 447.299 4.183 0 50 IIAA O=C(CN1C(=O)c2ccccc2C1=O)O[C@H](C(=O)c1ccc(Cl)cc1)c1ccccc1 1120581 UZCYCNGTJYZXQT-QFIPXVFZSA-N 433.847 4.103 0 50 IIAA O=C(O)CCC(=O)Nc1cccc(Oc2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1 1163762 AJCYTRVOBWHYIY-UHFFFAOYSA-N 430.416 4.083 0 50 IIAA CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)cc1 1190044 USQFJJVIOVIYNH-QULSYZCUSA-N 437.495 4.357 0 50 IIAA Cn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1ccccn1 2368903 MOTJDIKONUIKNQ-UHFFFAOYSA-N 431.521 4.187 0 50 IIAA COc1ccccc1OCc1ccc(C(=O)NCCCn2cc(Br)cn2)cc1 2730018 VCLHRVPNHSSEFC-UHFFFAOYSA-N 444.329 4.053 0 50 IIAA CCOC(=O)c1sc2ncn3nc(-c4cccc(Cn5nc(C)cc5C)c4)nc3c2c1C 2793892 OJVMCYLQNYWPCD-UHFFFAOYSA-N 446.536 4.353 0 50 IIAA O=C(COc1ccc2ccccc2c1)Nc1ccc(I)c(C(=O)O)c1 2836802 VITLCPUDCRRLFK-UHFFFAOYSA-N 447.228 4.160 0 50 IIAA Cc1cc(C)cc(N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 2978891 CEJAYISCBVSZBG-UHFFFAOYSA-N 434.867 4.380 0 50 IIAA CN(C(=O)CCc1nnc(CCCCc2ccccc2)o1)C1CC(C)(C)NC(C)(C)C1 12205692 IDDYGXOICRRQLI-UHFFFAOYSA-N 426.605 4.335 0 50 IIAA CN(Cc1n[nH]c2c1CCCCC2)C(=O)c1cc(COc2cccc3cccnc23)on1 12302346 INFNPXPDHLHYCE-UHFFFAOYSA-N 431.496 4.066 0 50 IIAA O=C(CC[C@@H]1CCCN(Cc2ccc(F)c(F)c2)C1)N1CCN(Cc2ccccc2)CC1 12432392 GXVPDWJKFZMJJU-QFIPXVFZSA-N 441.566 4.301 0 50 IIAA Cn1nc(C2CC2)c2c(C(=O)N3CC[C@@H](C(F)(F)F)n4nccc43)cc(C3CC3)nc21 13960959 GFBQCJCCHIZTEJ-HNNXBMFYSA-N 430.434 4.074 0 50 IIAA COc1ccc(C(=O)[C@H]2CCCN(Cc3ccc4c(NC(C)=O)cccc4n3)C2)cc1OC 20117805 PVMAPOCKCHKYBN-IBGZPJMESA-N 447.535 4.305 0 50 IIAA CC(C)OCCCn1cnc2sc3c(c2c1=O)CC[C@H](NCc1cccc(F)c1)C3 20906634 NVSBDTZKVZQMDE-SFHVURJKSA-N 429.561 4.059 0 50 IIAA CC1(C)OC(=O)C(=C2CCC(Nc3ccccc3)=C2CC(=O)Nc2ccccc2)C(=O)O1 34799550 FBKALWTXSSSTAR-UHFFFAOYSA-N 432.476 4.308 0 50 IIAA Cc1ccccc1N1CCN([C@@H]2CCCN(C(=O)CCc3ccc(F)c(F)c3)C2)CC1 55089459 BYHFTQHGXYDQSF-OAQYLSRUSA-N 427.539 4.019 0 50 IIAA COc1cc(C(=O)OCCCCN2CC=C(c3ccccc3)CC2)cc(OC)c1OC 96027429 QDKWKHXUQWGITH-UHFFFAOYSA-N 425.525 4.439 0 50 IIAA CCCOc1ccc(OCC(=O)N[C@@H](C)c2cc(F)ccc2N2CCN(CC)CC2)cc1 303177752 ZQJQDAVQJYGWOY-IBGZPJMESA-N 443.563 4.013 0 50 IIAA CC(C)(C)c1ccc(OCCNC(=O)c2cccc(NC(=O)CCn3ccnc3)c2)cc1 497964450 BTWYXDAJGZKRGB-UHFFFAOYSA-N 434.540 4.018 0 50 IIAA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]2CC[C@@]2(C)[C@@H]3C[C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1 498049255 DGPZKDQQKGWWSJ-WCZIMPLQSA-N 432.557 4.354 0 50 IIAA CC(C)N(C)Cc1cc(O[C@H]2CCN(Cc3c(F)c(F)c(F)c(F)c3F)C2)ccn1 856597916 NSQQYANTBUAZGE-HNNXBMFYSA-N 429.433 4.271 0 50 IIAA C[C@@H]1CC(=O)Nc2ccc(C(=O)N3C[C@H](c4cccc(C(F)(F)F)c4)OC[C@H]3C)cc2N1 1298394719 CIDUIEQMGDUEIV-ARGWCVDVSA-N 447.457 4.450 0 50 IIAA CN1CCN(Cc2cccc(CNC(=O)N3CCC[C@H]3c3nc4ccccc4s3)c2)CC1 1318235264 VYQIMSNHADXABL-QFIPXVFZSA-N 449.624 4.090 0 50 IIAA O=C(c1ccc2nn[nH]c2c1)N1CCCCN2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857704266 LDPUHXWWBVAQIV-JOCHJYFZSA-N 447.583 4.060 0 50 IIAA C[C@@]12CC3(F)CC(NC(=O)N[C@@H]4CC(=O)N([C@H]5C[C@@H]5c5ccccc5)C4)(C1)C[C@](C)(C3)C2 1875352795 PPCPIAQJLIIHHU-GVDWFFFSSA-N 439.575 4.284 0 50 IIAA CN(C)c1ccc(-c2nc(-c3occ4c3CCOC4)n(C[C@@H]3CCCCO3)n2)c(F)c1 2325839797 FOPFXCYTQVADSE-KRWDZBQOSA-N 426.492 4.052 0 50 IIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)c2ccccc2)cc1 816957 QTVBXKLNIOXCER-UHFFFAOYSA-N 430.913 4.183 0 50 IIAA COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)cc3Cl)CC2)cc1 1163581 LODVWENOHTZIGS-UHFFFAOYSA-N 443.352 4.041 0 50 IIAA CCOc1cc(C=O)cc(I)c1OC(=O)c1cccc(Cl)c1 1166879 XBSHZXDATJDHHU-UHFFFAOYSA-N 430.625 4.375 0 50 IIAA CCOC(=O)c1ccc(Nc2nc3nonc3nc2NC2C3CC4CC(C3)CC2C4)cc1 1195286 RMYXUQKEFFTVLR-UHFFFAOYSA-N 434.500 4.170 0 50 IIAA COc1ccc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)cc1OC 1204045 BBWVEHSVQLVGQL-UHFFFAOYSA-N 432.358 4.278 0 50 IIAA O=C(NCc1ccco1)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1 1212776 CNZUBTSDXNZPKA-CPNJWEJPSA-N 425.282 4.129 0 50 IIAA Cc1ccc(NC(=O)c2ccn(C(=O)c3cccc(I)c3)n2)c(C)c1 1217432 HPBIJUGKNNKDBT-UHFFFAOYSA-N 445.260 4.045 0 50 IIAA O=C(N[C@@H](C(Cl)(Cl)Cl)S(=O)(=O)c1ccccc1)c1ccccc1Cl 2674922 NODDGBOFSUNCTA-CQSZACIVSA-N 427.136 4.240 0 50 IIAA Cc1cc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)no1 8735709 OLKWAXFOSUIXTR-UHFFFAOYSA-N 426.523 4.091 0 50 IIAA COc1ccc(OC)c([C@H]2CC(=O)c3c([nH]c(C(=O)OCCOc4ccccc4)c3C)C2)c1 9559788 LWGVWNBGLYRDRM-QGZVFWFLSA-N 449.503 4.489 0 50 IIAA Cc1cccc(Nc2ccc(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)nn2)n1 11697182 CFHKCZAGXDHKKX-UHFFFAOYSA-N 430.556 4.184 0 50 IIAA O=C(CC[C@@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1)NCc1ccccc1Cl 12031718 UFFMKMFPOOZQCM-INIZCTEOSA-N 428.916 4.018 0 50 IIAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(C(=O)CCc2ccccc2)CC1 12762869 GKCLWQZUQPUOOY-UHFFFAOYSA-N 447.539 4.332 0 50 IIAA C[C@H](C1CC1)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(NCCN(C)C)nc21 1772820612 GHRNSZVMIARHIS-CQSZACIVSA-N 447.509 4.402 0 50 IIAA O=C(NC[C@@H](O)C1CCCC1)c1cc(-c2ccncc2)nc2ccc(Br)cc12 1875259236 LGTLXQDVYKPHST-OAQYLSRUSA-N 440.341 4.340 0 50 IIAA COc1ccc([C@H](CNC(=O)c2ccc(=NCC3CC3)[nH]c2)c2c[nH]c3ccccc23)cc1 1875316325 IWUJCYJTXVSHEM-QHCPKHFHSA-N 440.547 4.377 0 50 IIAA C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NC(=O)c1ccc2c(c1)ncn2Cc1ccccc1 2325746643 DZLWUBCVTPTXLX-GHTZIAJQSA-N 448.567 4.460 0 50 IIAA O=C(Nc1cc(F)ccc1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O)c1ccoc1 2325877387 QBRFNXRZPYXEEL-QFIPXVFZSA-N 446.434 4.250 0 50 IIAA COc1ccc(N(CC(=O)Nc2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1 875778 AZWCDJJIOYIMQH-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA COc1ccc(OC)c(-c2cc(C(=O)Nc3ccccc3C(N)=O)c3ccccc3n2)c1 1002505 OKXODNDIHCQYNF-UHFFFAOYSA-N 427.460 4.270 0 50 IIAA in-vitro COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCc4ccccc4F)c3n2)cc1 1003192 QGNVISVRVZBLIG-UHFFFAOYSA-N 426.398 4.412 0 50 IIAA CC(=O)[C@@H](C[C@H](C(C)=O)C(=O)Nc1ccccc1Cl)C(=O)Nc1ccccc1Cl 2161701 WGLGFAXMURDXDQ-HUUCEWRRSA-N 435.307 4.371 0 50 IIAA CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(C(F)(F)F)n2)sc2c1CCC2 2321296 YVMXKZPNNRBGJR-UHFFFAOYSA-N 445.488 4.262 0 50 IIAA NC(=O)C1(N2CCCCC2)CCN(c2nc(-c3ccc(Cl)cc3Cl)cs2)CC1 2875276 GQYHPZCTTANBRA-UHFFFAOYSA-N 439.412 4.427 0 50 IIAA CC(C)C(=O)N1CCN(c2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2)CC1 9721073 GLQMUMCHYODDHZ-UHFFFAOYSA-N 431.989 4.375 0 50 IIAA O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@@H](NCCc1ccncc1)CC3 11913450 DILSGBKJWALECO-NRFANRHFSA-N 444.604 4.175 0 50 IIAA CCOC(=O)c1cnn(-c2ccc(C)cc2)c1CNC1CCN(Cc2ccccc2)CC1 11979868 NGGNGEUIPKMFHA-UHFFFAOYSA-N 432.568 4.112 0 50 IIAA CN(Cc1ccc(OC[C@@H]2CCCN(C(=O)Cc3cccs3)C2)cc1)Cc1ccon1 11998704 ULTQMFLYFGYHHW-HXUWFJFHSA-N 439.581 4.228 0 50 IIAA O=C1CC[C@@](CCC(=O)N(CC2CCC2)C[C@H]2CCCO2)(Cc2ccc(Cl)cc2)N1 12164176 ZABWOEGPHSNUQC-ZJSXRUAMSA-N 432.992 4.119 0 50 IIAA O=C(c1ccc2oc(CCCc3ccccc3)nc2c1)N1CCN(C(=O)c2ccco2)CC1 12202282 ZJNZKDBKXZIAIO-UHFFFAOYSA-N 443.503 4.194 0 50 IIAA Cc1cc(C(=O)N2CCC[C@H](C(=O)Nc3ccc(-c4cccc(F)c4)cc3)C2)nc(C)n1 12458387 FOMHJHIUOUIYMU-FQEVSTJZSA-N 432.499 4.390 0 50 IIAA Cc1ccc(-c2nnc(S[C@@H]3CC(=O)N(c4cccc(C(F)(F)F)c4)C3=O)[nH]2)cc1 18322459 UVXNNWUGXUKGAB-OAHLLOKOSA-N 432.427 4.223 0 50 IIAA COC(=O)c1sc2nc(CN(C)[C@@H]3CCOC3)ccc2c1NC(=O)CC1CCCCC1 64093879 NENQWCLCVJRFCD-QGZVFWFLSA-N 445.585 4.213 0 50 IIAA O=C(COc1cccc(Br)c1)N1CCC([C@H](O)c2ccc(Cl)cc2)CC1 170623585 LHSQYXVYWBMGEJ-HXUWFJFHSA-N 438.749 4.454 0 50 IIAA COc1cccc2c1ccn2CCC(=O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]21 225421927 ACPVXEYCFGHXGP-VSJOZVSVSA-N 433.596 4.462 0 50 IIAA Cc1ccc(NC(=O)c2sc(-c3cccc(Cl)c3)nc2C)cc1N1C(=O)CNC1=O 225439169 ICVFLMVRMSQBGP-UHFFFAOYSA-N 440.912 4.389 0 50 IIAA Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1Cl 239235354 VVIVOIAXYNYCOM-KLVHLEODSA-N 432.907 4.458 0 50 IIAA C[C@H]1CN(Cc2ccccc2)C[C@@H](C)[C@@H]1N(C)C(=O)c1cnc2c(F)cc(F)cc2c1O 240278288 DQAUQTUIKBZMFW-MICWEPACSA-N 439.506 4.447 0 50 IIAA Cn1ccnc1[C@H](NC(=O)NC[C@H](O)c1ccc(-c2ccccc2)cc1)c1ccccc1F 768182356 SASHLSLNTRQIQC-BJKOFHAPSA-N 444.510 4.348 0 50 IIAA CCc1cc(Br)cc2c1O[C@@]1(C=C2)CCN(S(=O)(=O)c2ccccc2)C1 1857797913 DOQQIAWJLNTJNS-FQEVSTJZSA-N 434.355 4.251 0 50 IIAA CC(C)[C@@H](NC(=O)NCCc1ccc(S(C)(=O)=O)cc1)c1cccc(C(F)(F)F)c1 1875261058 WATFRVFGKZWUHG-LJQANCHMSA-N 442.503 4.348 0 50 IIAA COc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1I 1051316 LJDZTTLQQWQHNP-UHFFFAOYSA-N 439.274 4.254 0 50 IIAA CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccc(O)c(Cl)c2)NC(=O)N1 1126893 BGBMADNBTREPCM-MRXNPFEDSA-N 425.794 4.331 0 50 IIAA COC(=O)c1cc(=O)n(Cc2cccs2)/c(=N/c2cccc(C(F)(F)F)c2)s1 1425555 YRHMTADLDWWJRL-XLNRJJMWSA-N 426.441 4.057 0 50 IIAA COc1ccc(NC(=O)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1OC 6270025 UUIISFPOIGHQFU-UHFFFAOYSA-N 441.509 4.457 0 50 IIAA Cc1nc2cccnc2n1-c1cccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1 8592389 CVORODKOODGGMP-UHFFFAOYSA-N 431.927 4.345 0 50 IIAA C=Cc1ccc(C(=O)NC[C@H]2Cc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3O2)cc1 12210675 YVGJQCRSGKLCQO-JOCHJYFZSA-N 433.529 4.134 0 50 IIAA O=C(NC1CC1)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccc(Cl)cc1 12246599 IZYYAYZZHXATHA-PXNSSMCTSA-N 426.973 4.230 0 50 IIAA COc1ccc(-c2nc(CN3CCCC[C@H]3CCN3CCCC3=O)c(C)o2)c(OC)c1 12711374 OBISNQFKJDUNJH-SFHVURJKSA-N 427.545 4.034 0 50 IIAA CCOC(=O)C[C@H]1CCCCN1C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1 15064804 BAJZYLWYFFVFIK-OAHLLOKOSA-N 440.418 4.220 0 50 IIAA O=C(NC[C@H]1CCCN(Cc2nc(-c3ccccc3)cs2)C1)c1ccc2c(c1)OCO2 15077850 KHRXEFUZHQGSHT-QGZVFWFLSA-N 435.549 4.181 0 50 IIAA COC[C@@H](CCCNC(=O)OC(C)(C)C)N[C@H]1CCN(c2ccc(C(F)(F)F)cc2)C1 225633270 NEGZSWKQGPVOFX-ZWKOTPCHSA-N 445.526 4.194 0 50 IIAA COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2sccc2F)cc1 815334369 RVLAIETXWHYNFN-FQEVSTJZSA-N 438.480 4.431 0 50 IIAA O=C(Nc1cccc(S(=O)(=O)N2C[C@H](c3ccccc3)[C@@H]3CCC[C@@H]32)c1)C(F)(F)F 1463670045 QRABBUQNHZWVGJ-OTWHNJEPSA-N 438.471 4.144 0 50 IIAA CCOC(=O)c1c(NC(=O)c2ccc(Br)o2)sc2c1CC(C)(C)OC2 752941 GAIGENRJQXZCMC-UHFFFAOYSA-N 428.304 4.384 0 50 IIAA CC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c(Cl)cc2Cl)cc1 1157046 QEULZCPBCTWFQY-UHFFFAOYSA-N 441.336 4.233 0 50 IIAA CCn1cc(Cl)c(C(=O)Nn2c(C)nc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)n1 2778684 HKWISYHBZYZGHI-GFCCVEGCSA-N 447.992 4.171 0 50 IIAA CC(=O)c1ccc(NC(=O)CSc2nnc3ccc(-c4ccc(Cl)cc4)nn23)cc1 8601487 DDFMIAROTXZVPW-UHFFFAOYSA-N 437.912 4.378 0 50 IIAA COc1cccc([C@@H]2CCCN2Cc2nc(-c3ccc(OC)c(OC)c3OC)no2)c1 11713813 ZWXXSYHASSCTSX-SFHVURJKSA-N 425.485 4.108 0 50 IIAA COc1ccccc1[C@@H]1CN(CCNC(=O)c2sc(C)nc2C)Cc2ccccc2O1 12034366 ZOJDGKBNDDVKHY-QFIPXVFZSA-N 437.565 4.134 0 50 IIAA CN(Cc1ccc(OC[C@@H]2CCCN(C(=O)Cc3ccsc3)C2)cc1)Cc1ccon1 12331176 ZTZTWNVRRMKDIR-OAQYLSRUSA-N 439.581 4.228 0 50 IIAA COc1ccccc1CCC(=O)N1CCC[C@@H](CCC(=O)NCc2ccc(F)c(F)c2)C1 12476530 HIIHMTVDAXAMOL-SFHVURJKSA-N 444.522 4.241 0 50 IIAA O=C(Cc1ccsc1)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@H]1CCCO1 12753608 FDUAKJUGDYLXLR-RUZDIDTESA-N 438.637 4.178 0 50 IIAA COc1ccc(CCCc2nnc(SCc3nc(O)c4ccccc4n3)n2C)c(C)c1 13497484 KEOWVMYIOMVAIP-UHFFFAOYSA-N 435.553 4.249 0 50 IIAA Cc1nn(Cc2cccc(C(F)(F)F)c2)c(C)c1NC(=O)c1n[nH]cc1Br 13960130 RJUYERDNCWRXLA-UHFFFAOYSA-N 442.239 4.305 0 50 IIAA Cc1cc(=O)[nH]c(SCCOCCOc2ccc3ccccc3c2Br)n1 16381898 CHAVZBAJBMDMLC-UHFFFAOYSA-N 435.343 4.182 0 50 IIAA COc1ccc([C@@H](C)N(C)Cc2nc(N3CCOCC3)c3ccc(Cl)cc3n2)cc1 59705993 ZPHJUQGIQVMLCG-MRXNPFEDSA-N 426.948 4.321 0 50 IIAA COc1ccc(OC)c2c1CN(C(=O)Nc1ccc3oc(C(C)(C)C)nc3c1)C[C@@H]2O 170630691 DISVGECGFDYZOR-INIZCTEOSA-N 425.485 4.224 0 50 IIAA COc1cccc(N2C(=O)[C@H]3[C@@H](c4ccc(C)cc4C)N(c4ccccc4)O[C@H]3C2=O)c1 230043384 VFKCYELEJVTKDB-RBZQAINGSA-N 428.488 4.363 0 50 IIAA C[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)c1ncc(Br)cn1 239654056 BMODCGIBVGOCDB-LLVKDONJSA-N 433.379 4.362 0 50 IIAA Cc1nc(NC(=O)c2cnn3c(-c4cccnc4)ccnc23)sc1Cc1ccccc1 1875279522 RWZQIMBXYODYNX-UHFFFAOYSA-N 426.505 4.399 0 50 IIAA O=C(N[C@H]1CCc2c[nH]nc2C1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1 1875329692 DIKYRGLAKHOMAW-LHXUXXTBSA-N 442.563 4.010 0 50 IIAA CCOc1ccccc1N1CCN(C(=O)c2cc(OCC)c(OCC)c(OCC)c2)CC1 656158 APMBWUPAMIYVHE-UHFFFAOYSA-N 442.556 4.244 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)Cc2ccccc2F)cc1 1164111 PBMVWAPHUOLURY-UHFFFAOYSA-N 432.561 4.164 0 50 IIAA COc1cccc(OCCOCCOc2ccc(C)cc2I)c1 2983854 PBDJKDSRFBXPFK-UHFFFAOYSA-N 428.266 4.083 0 50 IIAA Cc1cc(C)c(Cn2c3ccccc3c3cnn(CC(=O)N4CCCCC4)c(=O)c32)c(C)c1 8610578 WVTQAZXATAGWFF-UHFFFAOYSA-N 442.563 4.337 0 50 IIAA aggregator COc1ccc(C(=O)N2CCC(C(=O)Nc3ccc(Br)cc3F)CC2)cc1 9892635 PFAJMIGKPPVDQW-UHFFFAOYSA-N 435.293 4.088 0 50 IIAA C[C@@H](c1nccs1)N(C)Cc1c(C(=O)N(C)CCc2ccccc2)nc2sccn12 12316787 FCAYPPPOMYVMGL-INIZCTEOSA-N 439.610 4.360 0 50 IIAA COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(Cl)cc1Cl 14374945 RLVRKPXIJHPXQB-UHFFFAOYSA-N 443.352 4.429 0 50 IIAA C[C@H](CNC(=O)c1cn2ccccc2n1)Oc1cccc(CN(C)Cc2cccs2)c1 14986897 FPRJZTFLPPMGID-GOSISDBHSA-N 434.565 4.225 0 50 IIAA CCCn1c(SCC(=O)Nc2sccc2C(=O)OC)nnc1-c1csc(C)c1 17100702 ATBKMDVQSTVLNE-UHFFFAOYSA-N 436.584 4.304 0 50 IIAA Cn1c(=O)c([C@H]2c3ccccc3Oc3c2c(=O)n(C)c2ccccc32)c(O)c2ccccc21 100759778 ITFULUCYHTWREB-OAQYLSRUSA-N 436.467 4.382 0 50 IIAA Cc1ccc(-c2nc(Cn3c(-c4ccc(F)cc4)nc(C)c(CCO)c3=O)c(C)o2)cc1 169754360 OQDLYLNSNQWVTN-UHFFFAOYSA-N 433.483 4.213 0 50 IIAA COC(=O)CN[C@@H](c1ccccc1)c1cc(Cl)ccc1NC(=O)c1cccc(OC)c1 170618390 VWKBHUVDCGAHID-QHCPKHFHSA-N 438.911 4.453 0 50 IIAA Cc1cccc([C@H]2NC(=O)N(c3cccc(C(=O)N4CCc5ccccc54)c3)C2=O)c1C 445948547 ZYTJTNQMSPQBBY-HSZRJFAPSA-N 425.488 4.304 0 50 IIAA Cc1nc2cc(F)ccc2cc1C(=O)N1CCC[C@H](NC(=O)c2cc3ccccc3o2)C1 446631329 LMDDVBRTGKVVGR-IBGZPJMESA-N 431.467 4.463 0 50 IIAA C[C@@H](CN(C(=O)c1ccncc1Cl)c1ccccc1)NC(=O)c1ccncc1Cl 465133720 ZAARDPFZXPEYAR-AWEZNQCLSA-N 429.307 4.249 0 50 IIAA C[C@@H](CNC(=O)c1cc(-c2nc3ccccc3s2)nc2ccccc12)c1nncn1C 797759242 YMXDUUKYVTVTEM-AWEZNQCLSA-N 428.521 4.174 0 50 IIAA CC(=O)Nc1ccc(NC(=O)[C@@H]2Cc3ccccc3N2C(=O)OCc2ccccc2)cc1 1875264683 XKSSLYZOBXWXKS-QHCPKHFHSA-N 429.476 4.352 0 50 IIAA CCN(C(=O)c1cccc(C(=O)N(CC)c2ccccc2OC)n1)c1ccccc1OC 1908708286 BNCACVMFFUHEAK-UHFFFAOYSA-N 433.508 4.432 0 50 IIAA O=C1c2ccccc2C(=O)N1[C@@H]1C(=O)N(c2ccc(Br)cc2)[C@@H]1c1ccccc1 1189384 NKDLLUMNWOVTBB-UXHICEINSA-N 447.288 4.202 0 50 IIAA COc1ccc(C(=O)N2CCC[C@H](CCC(=O)NCc3ccc(F)c(F)c3)C2)cc1F 12385205 HWVJIDIYJWJORC-OAHLLOKOSA-N 434.458 4.061 0 50 IIAA Cc1nc(SCC(=O)c2ccc(Br)cc2)[nH]c(=O)c1Cc1ccccc1 16400685 WDZRFVDDYQVCHJ-UHFFFAOYSA-N 429.339 4.407 0 50 IIAA C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=S)NCCc2ccccc2)cc1 17097691 DOIIOLYBRIYDRC-QZTJIDSGSA-N 431.627 4.167 0 50 IIAA CCCC[C@@H](CC)CN(CN1C(=O)c2ccccc2C1=O)CN1C(=O)c2ccccc2C1=O 19335775 CLSLQBRSBIUFTI-GOSISDBHSA-N 447.535 4.012 0 50 IIAA CN(C)c1nc(Cl)c(CN(CC2CCN(C3CCCC3)CC2)C[C@H]2CCCO2)s1 95508971 MMTZJONWYUQFGN-LJQANCHMSA-N 441.085 4.498 0 50 IIAA CCOc1cc(C(N)=O)cc(Br)c1OCc1ccc(Br)cc1 226328986 KMXVFLDINPSVPD-UHFFFAOYSA-N 429.108 4.288 0 50 IIAA CCOc1ccc([C@@H]2C[C@@H]2C(=O)NC[C@@H](c2ccc(Cl)cc2)N2CCOCC2)cc1 1775964918 LKUHPNJFAPVZQM-VABKMULXSA-N 428.960 4.032 0 50 IIAA FC(F)(F)c1cccc(-n2ncc(-c3nnc([C@H]4COCCO4)o3)c2C(F)(F)F)c1 1875259544 OBDGQCVXTRLQKO-GFCCVEGCSA-N 434.296 4.048 0 50 IIAA FC(F)(F)Oc1ccc(-n2nc(-c3ccncc3)nc2[C@@H]2CCCc3c[nH]nc32)cc1 1875348927 HIGIPUKFIYXYBH-QGZVFWFLSA-N 426.402 4.419 0 50 IIAA Cc1cc(F)sc1C(=O)N1Cc2ccccc2C[C@@H]1CNC(=O)c1cccc2[nH]ncc12 1875359056 SFNUZOXVBPJOQF-QGZVFWFLSA-N 448.523 4.069 0 50 IIAA COc1ccc(NC(=O)c2cnn3c2N[C@H](c2ccco2)C[C@H]3C(F)(F)F)c(OC)c1 866685 LDCHHMCNLPLOEI-YOEHRIQHSA-N 436.390 4.406 0 50 IIAA COc1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)cc2)c1 949962 NHFBFOVRNCFDIR-UHFFFAOYSA-N 431.521 4.377 0 50 IIAA O=S(=O)(NC(c1ccccc1)c1ccccc1)c1ccc(I)cc1 1114645 IEZXHVZZWBKSCK-UHFFFAOYSA-N 449.313 4.359 0 50 IIAA CCOC(=O)[C@@](O)(c1ccc2nc(NC(=O)Nc3ccccc3)sc2c1)C(F)(F)F 2869431 LIURNEXKLONTHV-SFHVURJKSA-N 439.415 4.253 0 50 IIAA COc1ccc(CCN(C)CCC(=O)Nc2ccc(Br)c(C)c2)cc1OC 10077036 QFBJEHWLNGCHLW-UHFFFAOYSA-N 435.362 4.278 0 50 IIAA CC(=O)c1cc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)c2ccc(C)cc2)C3)cs1 11964185 PWCIPMZTHFFUDG-UHFFFAOYSA-N 447.560 4.091 0 50 IIAA CCCCNC(=O)c1sc2ncnc(NCCc3ccc(OC)c(OC)c3)c2c1C 12512344 UASXLIAJJNKYHH-UHFFFAOYSA-N 428.558 4.201 0 50 IIAA Cc1ccc2c(CC(=O)N[C@H]3CCCc4c3cnn4-c3ccc(F)cc3F)cc(=O)oc2c1 12596261 ITXBQZQMUHQJAN-FQEVSTJZSA-N 449.457 4.302 0 50 IIAA COc1cc(CN2CCC(n3c([C@H]4CCCO4)nc4ccccc43)CC2)cc2c1OCO2 14997137 ILUVAYKQMLLSNM-OAQYLSRUSA-N 435.524 4.462 0 50 IIAA O=C(NCCc1cccc(Cl)c1)c1cccc(OC2CCN(C(=O)C3CC3)CC2)c1 15072525 REJRMMWFVSTCJA-UHFFFAOYSA-N 426.944 4.092 0 50 IIAA CCCCOc1ccc(-c2nc3s/c(=C/C4=Cc5ccccc5O[C@@H]4C)c(=O)n3n2)cc1 26503195 AWIUCVZCBWPXQG-QFNCUCFLSA-N 445.544 4.361 0 50 IIAA CCCOc1ccc(/C=c2\sc3nc(-c4ccc(Cl)cc4)nn3c2=O)cc1OCC 28629665 JJHJRJKBCCVPOQ-UYRXBGFRSA-N 441.940 4.207 0 50 IIAA Cc1ccccc1N1CCN([C@@H]2CCCN(C(=O)CCc3c[nH]c4ccccc34)C2)CC1 55575262 QKPPKJJERFBBGS-HSZRJFAPSA-N 430.596 4.222 0 50 IIAA Cc1cccc(N2CCN(C(=O)c3cc4n(n3)C[C@@H](c3ccc(Cl)cc3)OC4)CC2)c1 169759581 DWTZJNWEQSEVRR-QHCPKHFHSA-N 436.943 4.079 0 50 IIAA C[C@H](Oc1ccc(Cl)cc1Br)C(=O)N1CCC[C@@H]1[C@H]1CCCC[C@H]1O 241644472 PRAVPOLHNVFSPT-LBRJOISOSA-N 430.770 4.412 0 50 IIAA Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)N[C@H]2CCSc3ccccc32)c(C)c1 247864473 HZSUCEMMLNVAPO-VQTJNVASSA-N 444.622 4.118 0 50 IIAA C[C@H]1C[C@@H](C)CN(C(=O)c2cc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)ccc2Cl)C1 257356607 JIDZJTLPNGYJFY-YYIAUSFCSA-N 427.010 4.125 0 50 IIAA Cc1nn(CCC(=O)O)c(C)c1[C@H]1CC(=O)Nc2cccc3c2c1cn3Cc1ccccc1 263587065 BPYZLOWHVXKYRI-IBGZPJMESA-N 442.519 4.452 0 50 IIAA O=C(CCn1cnc2ccccc21)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCCO2 798127169 YZJDCXGXDAIOLD-UHFFFAOYSA-N 442.475 4.089 0 50 IIAA CN(C)Cc1cccc(C(=O)N2CCC[C@]3(CCc4cnc(-c5ccccc5)nc43)C2)c1 1704298830 KMKZGMDBBLDHDB-MHZLTWQESA-N 426.564 4.325 0 50 IIAA O=C(NCCC[C@H]1CCCN1C(=O)c1cccc(Cl)n1)c1cc2ccoc2cc1F 1875383362 QULMTAUCLWYTHQ-HNNXBMFYSA-N 429.879 4.435 0 50 IIAA COc1ccc2c(c1)[C@](O)(CNC(=O)/C=C/c1ccc(Oc3cccnc3)c(F)c1)CCC2 2325719751 OYHJXGLAYWJWFA-UWAOBNACSA-N 448.494 4.375 0 50 IIAA O=C(NC[C@@H]1CCCO1)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 865951 TZVMGQHYKZQKII-NHCYSSNCSA-N 434.871 4.167 0 50 IIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)c2cccc(Cl)c2)cc1 1111604 PPUCRMXPZJOVOC-UHFFFAOYSA-N 448.903 4.322 0 50 IIAA CCOC(=O)c1c(NC(=O)CCSc2nnc3ccccn23)sc2c1CC[C@@H](C)C2 1130287 KDLADXTWQPPPKR-CYBMUJFWSA-N 444.582 4.213 0 50 IIAA O=C(NC(=S)Nc1ccc(I)cc1Cl)c1ccccc1F 1169865 WAEDKSMSWLZMNS-UHFFFAOYSA-N 434.661 4.211 0 50 IIAA Cc1cc(S(=O)(=O)NCc2ccccc2)c(C)c(S(=O)(=O)c2ccc(Cl)cc2)c1 1196334 XJSCLCSAVIGKOJ-UHFFFAOYSA-N 449.981 4.268 0 50 IIAA COc1ccc(C(=O)CSc2nnc(CCCc3ccc(OC)cc3C)n2C)cc1 4808642 KZLPDGIACQMNFC-UHFFFAOYSA-N 425.554 4.291 0 50 IIAA O=C(Nc1ccc(Cl)cc1N1CCOCC1)c1ccccc1I 12136959 GDYCQMWJRMEUHX-UHFFFAOYSA-N 442.684 4.034 0 50 IIAA CN(CCc1ccccn1)C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(F)cc1)N2 22147814 IKGLOPMGYXDTBL-IEBWSBKVSA-N 447.436 4.392 0 50 IIAA O=c1c2ccccc2nnn1C[C@H]1CC[C@H](C(=O)Nc2ccccc2C(F)(F)F)CC1 245328697 WODMSIIIJSMFJK-SHTZXODSSA-N 430.430 4.255 0 50 IIAA NC(=O)C1CCC(NC(=O)N[C@@H](c2ccc(F)cc2)c2cccc(C(F)(F)F)c2)CC1 1875262077 ALUPOKQCUYDOBM-FPCQFERPSA-N 437.437 4.277 0 50 IIAA CCCC(c1c(C)n(C)n(-c2ccccc2)c1=O)c1c(C)n(C)n(-c2ccccc2)c1=O 910867 HDWBDLKIQZBFBD-UHFFFAOYSA-N 430.552 4.214 0 50 IIAA COC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)cc12 911333 IUUOKPKYGYQLLM-UHFFFAOYSA-N 436.445 4.048 0 50 IIAA COc1cc(Br)cc2cc(C(=O)Oc3cccc4cccnc34)c(=O)oc12 1067338 UTLPUOTWOMJYCZ-UHFFFAOYSA-N 426.222 4.332 0 50 IIAA COc1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 1138293 XYHPGEKFEPTNJU-UHFFFAOYSA-N 430.913 4.183 0 50 IIAA CCOC(=O)c1ccc(N2C(=O)[C@H](Oc3ccc(OC)cc3)[C@H]2c2ccccc2OC)cc1 1141523 VXNKSSUFQWLFIW-DNQXCXABSA-N 447.487 4.416 0 50 IIAA O=C1[C@@H]2C3c4ccccc4C(C(=O)O)(c4ccccc43)[C@@H]2C(=O)N1c1ccc2ccccc2c1 1220863 JVGQDQDURUBNNW-SIAIGSQXSA-N 445.474 4.475 0 50 IIAA CCOC(=O)[C@@]1(Cc2cccc(OC)c2)CCCN(C(=O)c2cc3sccc3[nH]2)C1 11715190 DHXQQJSJLKTONZ-HSZRJFAPSA-N 426.538 4.266 0 50 IIAA COc1cc(CN2CCC3(CC2)C[C@@H]3C(=O)NCCC2=CCCCC2)cc2c1OCO2 12167148 BVQOZWCYWLFITE-HXUWFJFHSA-N 426.557 4.033 0 50 IIAA COc1ccc(-c2ccc(C(=O)N3CCC[C@@H](C(=O)c4ccc5c(c4)OCO5)C3)o2)cc1 12226410 JIKNVAWHZNBWDF-GOSISDBHSA-N 433.460 4.419 0 50 IIAA COC(=O)c1ccc(-c2nc(CN(CCO)CC34CC5CC(CC(C5)C3)C4)c(C)o2)cc1 12588416 ZTUBPTYKUPMLIG-UHFFFAOYSA-N 438.568 4.447 0 50 IIAA CCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN([C@@H](C)CSC)CC2 14539354 ILGMYYFKWIWCDQ-SFHVURJKSA-N 425.598 4.210 0 50 IIAA O=C(O)CCC(=O)Nc1sc2c(c1C(=O)Nc1cccc(C(F)(F)F)c1)CCC2 17094786 DLZNEMYDBPLGGS-UHFFFAOYSA-N 426.416 4.311 0 50 IIAA C=CC(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 35328010 XYFPWWZEPKGCCK-SFHVURJKSA-N 440.507 4.217 0 50 IIAA in-vitro O=C(CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)NC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 104333809 AWZCVPWQPCKCBS-QDBOGNJDSA-N 446.591 4.011 0 50 IIAA O=C(Cc1cccc(Cl)c1)N1CCC(n2cc(-c3nc(-c4ccccc4)no3)nn2)CC1 169777576 GNPHFGFIEWOYQU-UHFFFAOYSA-N 448.914 4.055 0 50 IIAA O=C(OCc1nnc(-c2ccc(Cl)cc2)o1)[C@@H]1C[C@H]2CCCC[C@H]2N1c1ncccn1 252512399 QEJZIMLDMUTPKZ-NXHRZFHOSA-N 439.903 4.061 0 50 IIAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)NC[C@@H]2Cc3ccccc3O2)cc1 824692068 BENCCAUQNHDYIZ-IBGZPJMESA-N 445.471 4.032 0 50 IIAA biogenic Cc1cncc(CC(=O)N2CCC[C@H]([C@H]3CCN(C(=O)c4ccc5ccccc5c4)C3)C2)c1 2325817975 KXYCXZOFAUEVDT-UIOOFZCWSA-N 441.575 4.487 0 50 IIAA Cc1cccc(-n2c(SC[C@H]3CC[C@H](CO)CO3)nc3cc(Cl)ccc3c2=O)c1 2325853324 LOXKGYIQPNMSPM-CRAIPNDOSA-N 430.957 4.227 0 50 IIAA C[C@@H](CCc1ccccc1)NC(=O)c1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1 781873 YTMGFGDNIFDFJG-MHECFPHRSA-N 430.504 4.216 0 50 IIAA O=C(O)c1ccccc1S[C@@H]1CC(=O)N(c2ccc(Cl)c(C(F)(F)F)c2)C1=O 1184437 FCWWGUYLDIXRDR-CQSZACIVSA-N 429.803 4.481 0 50 IIAA COC(=O)CNC(=O)c1cc(-c2ccccc2Cl)nc2ccc(Br)cc12 2867827 KMNXLWQUNGRZAD-UHFFFAOYSA-N 433.689 4.221 0 50 IIAA O=C(CC[C@@]1(Cc2ccc(F)cc2)CCC(=O)N1)NCc1scnc1-c1ccccc1 11881981 CEGITHHYRPMMHZ-DEOSSOPVSA-N 437.540 4.237 0 50 IIAA O=C(CN1Cc2ccccc2O[C@H](c2ccsc2)C1)N[C@H](c1cccnc1)C(F)(F)F 11996317 SORAVFXPCPAUOQ-PZJWPPBQSA-N 447.482 4.499 0 50 IIAA O=C(NCCCc1ccncc1)c1cnn(-c2nccc(-c3ccccc3F)n2)c1C1CC1 11997268 DXMYFBXIFIWNQL-UHFFFAOYSA-N 442.498 4.103 0 50 IIAA CC(C)C[C@]1(C2CCN(C(=O)C3CCCC3)CC2)NC(=O)N(Cc2cccs2)C1=O 12161900 PNAFFLLKWMXOBZ-HSZRJFAPSA-N 431.602 4.014 0 50 IIAA COCCN(Cc1cccn1-c1ccccn1)CC1CCN(Cc2ccccc2F)CC1 12431905 VHUOALACQRTEFW-UHFFFAOYSA-N 436.575 4.372 0 50 IIAA COc1ccc(C(=O)NC2CC2)cc1OC1CCN(Cc2ccc(SC)cc2)CC1 12587744 JAASJZGNCOJYMD-UHFFFAOYSA-N 426.582 4.353 0 50 IIAA COc1cccc(CCC(=O)N2CCC[C@@H](CCC(=O)NCc3ccccc3F)C2)c1 14956200 SOCKJEYEQSRRGN-FQEVSTJZSA-N 426.532 4.102 0 50 IIAA O=C(Cc1cccc(C(F)(F)F)c1)N[C@H]1CCCN(c2ccc(C(F)(F)F)cn2)C1 19839980 KDMJZUHFRIQDKU-INIZCTEOSA-N 431.380 4.447 0 50 IIAA O=C(CCN1Cc2ccccc2O[C@H](c2ccccc2)C1)NCc1ccc2nsnc2c1 20601064 KIGKFIBOKCBLJG-DEOSSOPVSA-N 444.560 4.334 0 50 IIAA O=C(NCc1ccccn1)[C@@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2 20717186 QPLTZPBZAIAHOX-DEOSSOPVSA-N 425.532 4.450 0 50 IIAA CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@H](O)CCc1ccccc1 27642074 GGXICVAJURFBLW-DTGLUBJASA-N 432.601 4.186 0 50 IIAA in-vitro CCCCC[C@H](O)[C@@H](/C=C/C=C\C=C\C/C=C\CCCC(=O)O)SC[C@@H](N)C(=O)O 27647246 JLJNENVYAVKECZ-CRFRALLASA-N 439.618 4.311 0 50 IIAA in-vitro Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c2ccc(Cl)cc2)cc1 101670430 QGSWZNOOEZKYJU-FIKGOQFSSA-N 432.973 4.149 0 50 IIAA CCOc1ccc(C)cc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2Cl)CC1 231423544 SIOJRVFUWIOKEW-UHFFFAOYSA-N 429.369 4.211 0 50 IIAA CCc1c(C)sc(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)c1C(=O)NC1CCCCC1 239402816 REVIYHNBHXJQAC-DFEHZGFQSA-N 430.570 4.143 0 50 IIAA COc1ccc([C@H](CNC(=O)N2CCC(c3ncc(C)s3)CC2)N2CCCC2)cc1 431207407 GXBNPGTXIJNSHH-NRFANRHFSA-N 428.602 4.186 0 50 IIAA C[C@@H]1C[C@H](CNC(=O)NC[C@H]2C[C@@H](C)N(Cc3ccccc3)C2)CN1Cc1ccccc1 2325748904 RUZKIBGEBMRHAN-SAZLYLDSSA-N 434.628 4.107 0 50 IIAA CC[C@H](Cc1cccc(Br)c1)C(=O)N[C@@H](CCc1ccc(OC)cc1)C(=O)O 2325877113 JNBPBCNTFDDDPS-XLIONFOSSA-N 448.357 4.229 0 50 IIAA CC1=NN(C(=O)c2ccc(COc3ccccc3Br)o2)[C@@](O)(C(F)(F)F)C1 653429 RSPDQXYSEKLWOT-INIZCTEOSA-N 447.207 4.094 0 50 IIAA CC(C)COC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 830257 JEVMAHCWDUFDJQ-UHFFFAOYSA-N 427.320 4.454 0 50 IIAA Cc1ccc(N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c2ccccc2)cc1C 2987946 PTBOUISOHAMBKM-UHFFFAOYSA-N 434.627 4.147 0 50 IIAA CCCCC(=O)N[C@](Nc1ccc(OC(F)(F)Cl)cc1)(C(=O)OCC)C(F)(F)F 8854910 JVOYRLIEXFZYBW-OAHLLOKOSA-N 446.800 4.395 0 50 IIAA C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)NCCC2=CCCCC2)cc1)c1ccccc1 9601268 OBRKSTJCFHHZHN-LJQANCHMSA-N 442.581 4.112 0 50 IIAA COc1ccc([C@H](C)N(C)C(=O)CCc2nnc(CCc3c[nH]c4ccccc34)o2)cc1 11813540 IIKDKXJYVSJEHG-KRWDZBQOSA-N 432.524 4.497 0 50 IIAA O=C1C[C@H](c2ccc(OCc3cccc(Cl)c3)cc2)c2c(n3ccsc3nc2=O)N1 12428709 RBYHLHWWVCDDMT-QGZVFWFLSA-N 437.908 4.463 0 50 IIAA COc1ccc(CN2CCC(n3nccc3NC(=O)c3cccc(F)c3)CC2)c(F)c1 12708512 CWESQXROJNWEJL-UHFFFAOYSA-N 426.467 4.259 0 50 IIAA O=C(COc1ccccc1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CCCO1 12755087 RZGHNUZHACTYMB-DEOSSOPVSA-N 440.559 4.124 0 50 IIAA Cc1ccc(-c2ccc(=O)n([C@H](C)C(=O)Nc3ccc(F)cc3)n2)cc1NC(=O)C(C)C 16651452 ISYQCIIVSAHNCI-MRXNPFEDSA-N 436.487 4.152 0 50 IIAA O=C([C@H]1C[C@H]1c1c(F)cccc1F)N(c1ccc(O)cc1)S(=O)(=O)c1ccccc1 170629421 BXQKQMOXZPUSJU-MSOLQXFVSA-N 429.444 4.196 0 50 IIAA CC[C@H](C)ON1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 216088593 CZXJFLFCDWFFTH-HHMFJFTJSA-N 441.953 4.163 0 50 IIAA CC(=O)N1CCC2(CC1)CC(=O)c1ccc3c(c1O2)[C@@H](c1cccc(Cl)c1)CC(=O)O3 253399989 DNQJTNCUYYQGQG-GOSISDBHSA-N 439.895 4.127 0 50 IIAA biogenic Cc1cc(-c2cc(C(=O)NC[C@@H](c3ccccc3)N3CCOCC3)no2)ccc1OC(C)C 1857799625 OUQOGJBGCZDUSE-QHCPKHFHSA-N 449.551 4.241 0 50 IIAA COCc1nccc([C@@H]2CCCN(CC(=O)N3c4ccccc4CCc4ccccc43)C2)n1 2325748895 MKGIDJJUZAPKPH-JOCHJYFZSA-N 442.563 4.266 0 50 IIAA CCCn1cc(C(=O)N[C@@H]2CCC[C@H]2NC(=O)C2(c3c(Cl)cccc3Cl)CC2)cn1 2325829696 PYTDZHMJORBZNQ-QZTJIDSGSA-N 449.382 4.099 0 50 IIAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)NC1CCCC1 828944 JIOUXVCMWXJUBI-UHFFFAOYSA-N 439.606 4.477 0 50 IIAA Cc1ccc(N2C[C@@H](C(=O)Nc3nnc(Cc4ccc(Cl)cc4)s3)CC2=O)cc1 1049111 XFIZTSGCQGQZBR-HNNXBMFYSA-N 426.929 4.082 0 50 IIAA COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2OC)c(OC)c1 1140213 WOGZEMPPPNBGEL-UHFFFAOYSA-N 436.464 4.226 0 50 IIAA O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)NC1CCCCC1 1163345 MKSCOGDOMKLAGN-UHFFFAOYSA-N 438.952 4.119 0 50 IIAA CCCc1ccc(OCc2ccc(C(=O)N3CCN(c4ccccn4)CC3)o2)c(OC)c1 4197232 KDMUWRKNEZUEDC-UHFFFAOYSA-N 435.524 4.177 0 50 IIAA Cc1cc(C)n(-c2ccc(NC(=O)[C@@H]3CCCCN3C(=O)c3c(F)cccc3F)cc2)n1 11843193 JJMITIGNEPOPNM-NRFANRHFSA-N 438.478 4.401 0 50 IIAA COc1ccc(-c2ccc(C(=O)N[C@H](C)c3cnn(-c4ccccc4)c3C)c(=O)[nH]2)cc1 11933786 UACBHVJZZXNTPF-MRXNPFEDSA-N 428.492 4.036 0 50 IIAA Cc1cc(C)cc(-n2ncc3c2CCC[C@H]3NC(=O)c2ccccc2N2CCOCC2)c1 11938294 MHASYVFJBABUFP-HSZRJFAPSA-N 430.552 4.133 0 50 IIAA Cc1c([C@H](C)NCc2ccc(Sc3nncn3C)o2)cnn1-c1ccc(F)cc1F 12459787 FKCKEWOCEZHDCZ-LBPRGKRZSA-N 430.484 4.182 0 50 IIAA O=c1c2ccccc2nc(-c2ccccc2)n1NCn1nc(Cc2ccccc2)oc1=S 13751071 VCOBRCULDFWMPQ-UHFFFAOYSA-N 441.516 4.374 0 50 IIAA COCc1ccc(CN2CCC[C@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)o1 19218766 UCFKTSINIWTKBD-FQEVSTJZSA-N 437.506 4.231 0 50 IIAA Cc1cc(C(=O)N2CCC[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c(C)o1 55368914 PRTGPHXDLJKNBD-HXUWFJFHSA-N 435.490 4.342 0 50 IIAA CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3C[C@H]4C[C@H]3CC(C)(C)C4)c12 245312026 RWCMATOEQGUTIZ-IRXDYDNUSA-N 441.572 4.121 0 50 IIAA COCCn1c(C)cc(C)c(C(=O)N[C@@H]2CCCc3c2[nH]c2c(Cl)cccc32)c1=O 252490544 KWUJAMUIXBBWEG-GOSISDBHSA-N 427.932 4.054 0 50 IIAA COc1ccc(-c2noc([C@@H]3CCCN3C(=O)Cc3ccc(OC)c(Cl)c3)n2)cc1 263615911 FXDDMWCDMZEIJH-SFHVURJKSA-N 427.888 4.313 0 50 IIAA COC(=O)CCCCC(=O)N1CCN(c2cccc(OCc3ccccc3Cl)c2)CC1 328591516 PYVXBWLXRSXBCX-UHFFFAOYSA-N 444.959 4.301 0 50 IIAA C[C@@H]1CN(c2nnc(-c3nnc(O)c4ccccc34)n2C[C@@H]2CCCCO2)[C@@H]2CCCC[C@H]12 461854942 QQKJYCHHMNCCEW-BMQTXXJKSA-N 448.571 4.178 0 50 IIAA O=C(NC[C@H](O)Cc1ccccc1)c1c(C(F)(F)F)nn(-c2ccccc2)c1C(F)F 2325725959 VQYBZBCJGBBTJR-OAHLLOKOSA-N 439.384 4.162 0 50 IIAA COc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccco2)N3)c(OC)c1 865844 MYWNFNJOGDIANC-SUMWQHHRSA-N 436.390 4.406 0 50 IIAA O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccnc1 1137825 BAMDBHWGQKKSFA-UHFFFAOYSA-N 436.320 4.222 0 50 IIAA COC(=O)c1cccc(N2C(=O)c3ccc(Oc4cccc(NC(C)=O)c4)cc3C2=O)c1 1517430 ZDJZALPOIKVWRR-UHFFFAOYSA-N 430.416 4.025 0 50 IIAA CCCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=C3SCCC(=O)N32)cc1OCC 2486128 NEIARCXQCBSCFZ-HXUWFJFHSA-N 432.542 4.087 0 50 IIAA COc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)NCCc1c(C)[nH]c2ccccc12 3626713 LLVXGQBNGWJCSK-KQWNVCNZSA-N 443.503 4.208 0 50 IIAA biogenic,in-vitro CC(C)Oc1ccc(CN2CCC([C@@]3(C)NC(=O)N(Cc4ccsc4)C3=O)CC2)cc1 12042684 LDQZGOACVTUOSC-XMMPIXPASA-N 441.597 4.258 0 50 IIAA Cc1ccccc1NC(=O)Nc1ccnn1C1CCN(Cc2cccc3c2OCO3)CC1 19740400 SELBNHKMIZURNK-UHFFFAOYSA-N 433.512 4.401 0 50 IIAA CCc1ccc(OCc2ccc(-c3n[nH]c(=S)n3CCCN3CCOCC3)cc2)cc1 20028609 MHRWSYAOWSQDCL-UHFFFAOYSA-N 438.597 4.471 0 50 IIAA Cc1ccn2c(CNC[C@H]3OCCc4ccccc43)c(C(=O)N3CCCCCC3)nc2c1 20149496 OZNRBUQKSDONLU-HSZRJFAPSA-N 432.568 4.063 0 50 IIAA COc1cc(/C=C/CN2CCC[C@H](N3CCN(c4cccc(Cl)c4)CC3)C2)ccc1O 20149579 YJMMIKOUOSGIHT-OJZQOFKYSA-N 442.003 4.354 0 50 IIAA Cc1ccc(-c2nn(-c3cccc(F)c3)cc2CN2CCC(O)(c3cccnc3)CC2)o1 20868215 SKDFPOMKAOMQRT-UHFFFAOYSA-N 432.499 4.458 0 50 IIAA COc1cccc(NC(=O)N2CCN(c3cc(Nc4ccc(C)cc4)nc(C)n3)CC2)c1 21795310 MUYDZEYGHFJMSC-UHFFFAOYSA-N 432.528 4.200 0 50 IIAA O=C(CN1Cc2ccccc2O[C@@H](c2ccsc2)C1)NCc1nc(-c2ccccc2)no1 42484244 CQSWUURSRNSTDS-OAQYLSRUSA-N 446.532 4.050 0 50 IIAA CCOc1ccc(N2C(=O)C[C@H](SCCC(=O)Nc3ccc(Cl)cc3)C2=O)cc1 101160244 BYIRPHVDXMIYCL-SFHVURJKSA-N 432.929 4.133 0 50 IIAA CC[C@H](c1ccccc1)[C@H]1CCCN1C(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 252474475 FTPJZAFZHLJCHA-QPTUXGOLSA-N 440.609 4.272 0 50 IIAA Cc1nc(NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)OC(C)(C)C)sc1C 263587665 JSFVWNBGWIXLRW-KRWDZBQOSA-N 428.558 4.326 0 50 IIAA Cn1c(-c2ccc(Br)cc2)cn(CC(=O)c2ccc(Br)cc2)c1=N 334157522 GDBBTJNBVNUBNN-UHFFFAOYSA-N 449.146 4.381 0 50 IIAA C[C@@H](NC(=O)c1cccc(-c2cnc3nc(O)n(C)c3c2)c1)c1ccccc1-n1cccn1 475243376 RANQNYAMTMJUSR-MRXNPFEDSA-N 438.491 4.018 0 50 IIAA O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)N[C@@H]1CCC[C@H](c2ccccc2)C1 486259155 XOMGOGFAYSLHKH-JTHBVZDNSA-N 441.535 4.392 0 50 IIAA O=C(c1ccccc1OC(F)F)N1CCN(C[C@@H](O)c2ccc(Cl)cc2Cl)CC1 759067258 QGKKDTWBQFOXKG-QGZVFWFLSA-N 445.293 4.086 0 50 IIAA CCc1ccc(CN2C[C@H](C(=O)Nc3ccc(Oc4cccc(OC)c4)nc3)CC2=O)cc1 823517616 QITYODDLMRVNQK-HXUWFJFHSA-N 445.519 4.432 0 50 IIAA COc1ccccc1-c1c(C)nn(C)c1NC(=O)[C@H]1CCCCN1C(=O)c1ccccc1 1529104373 OMARFNFTBMLSDI-HXUWFJFHSA-N 432.524 4.038 0 50 IIAA Cc1ccc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3s2)cc1 1775975419 ATDLKHBRTMIPCH-OAHLLOKOSA-N 429.567 4.278 0 50 IIAA O=C(NC[C@@H]1CCN(c2ccc(F)cc2F)C1)c1cc2cc(Br)ccc2[nH]1 1875311442 ZGYZFWIDCGXOMY-LBPRGKRZSA-N 434.284 4.465 0 50 IIAA Cc1ccccc1C[C@H](CO)CN[C@@H](C)CCc1ccc(I)cc1 2325841698 DKIYIDNGRIOKOC-HKUYNNGSSA-N 437.365 4.362 0 50 IIAA CCCOc1ccc(/C=C/C(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)cc1OC 1771582 DVNIMHYXTTXAQF-RNVIBTMRSA-N 428.554 4.421 0 50 IIAA Cc1ccccc1NC(=O)c1sc(NC(=O)c2cnccn2)c(C(=O)OC(C)C)c1C 2763509 VVRIWHQMCBUGEY-UHFFFAOYSA-N 438.509 4.225 0 50 IIAA COC(=O)c1cccc(O[C@@H](NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)c1 3019028 JHWLVENKKHBBTD-DOJUMQAQSA-N 428.699 4.378 0 50 IIAA CCOc1ccccc1N1CCN([C@@H]2CCC(=O)N(Cc3ccc(F)c(F)c3)CC2)CC1 11786022 UTVYESZSVZQEAC-HXUWFJFHSA-N 443.538 4.067 0 50 IIAA CC[C@H](Nc1ncnc2sc(C(=O)N3CCC(CO)CC3)c(C)c12)c1cccs1 12149133 VMHDNXSAIMHYBY-HNNXBMFYSA-N 430.599 4.469 0 50 IIAA COc1cccc(CN2CCC(n3nccc3NC(=O)[C@@H](OC)c3ccccc3)CC2)c1 12715531 IFHRQSQMXRXCHB-DEOSSOPVSA-N 434.540 4.055 0 50 IIAA CCc1cc(C(=O)OC)c(NC(=O)Cn2nc(C)c3c(C(F)(F)F)cc(C)nc32)s1 20602197 FBQNVJOEMNJXLL-UHFFFAOYSA-N 440.447 4.116 0 50 IIAA Cc1ccc(NC(=O)c2ccc(Cn3ccn4nc5c(c4c3=O)CCCC5)cc2)cc1F 169775354 ZLOGYWPWSWJGQG-UHFFFAOYSA-N 430.483 4.123 0 50 IIAA Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)cc2)cc1Cl 239235353 VVIVOIAXYNYCOM-DVBWKPSCSA-N 432.907 4.458 0 50 IIAA O=C(N[C@@H](C(=O)Nc1cn[nH]c1)c1ccccc1)[C@H]1C[C@H]1c1ccc(C(F)(F)F)cc1 477791360 OQYJBAWBSNOQRO-GBESFXJTSA-N 428.414 4.028 0 50 IIAA C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NC(=O)c1ccc2c(c1)ncn2Cc1ccccc1 2325746644 DZLWUBCVTPTXLX-NQIIRXRSSA-N 448.567 4.460 0 50 IIAA Cc1c(C(=O)Nc2ccccc2)sc2ncn([C@@H](C)C(=O)OC3CCCCC3)c(=O)c12 791192 JGSXKJNPKWMTJV-HNNXBMFYSA-N 439.537 4.456 0 50 IIAA O=C(C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21)c1cccnc1 1067693 PWCYMQRHIRZXKJ-JOCHJYFZSA-N 427.287 4.396 0 50 IIAA COc1ccc([C@H]2OC(=O)N(Cc3cccc(OC)c3)[C@]2(O)c2ccc(OC)cc2)cc1 1422854 ATSHULCUNFIMPK-NOZRDPDXSA-N 435.476 4.251 0 50 IIAA COc1ccc(CC(=O)Nc2ccc(N3CCC(NCCc4ccccn4)CC3)cc2)cc1 11910352 MEUXBDBXAXNHSZ-UHFFFAOYSA-N 444.579 4.073 0 50 IIAA CC(=O)Nc1ccc(CN2CCC(Oc3ccccc3C(=O)N3CCCCC3)CC2)cc1 12029004 SHRHMLBBSVOFDO-UHFFFAOYSA-N 435.568 4.315 0 50 IIAA COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=O)N2CCc2ccccc2)cc1 12420943 PPVMUHQNEMYERG-QHCPKHFHSA-N 443.503 4.104 0 50 IIAA COc1ccccc1/C=C/CN1CCC(n2nccc2NC(=O)Cc2ccccc2)CC1 12431201 QXERPZFOQLSXCO-YRNVUSSQSA-N 430.552 4.423 0 50 IIAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NCC(C)C)cc12 14750278 KENFXSOAXKTOCS-RDJZCZTQSA-N 430.549 4.054 0 50 IIAA O=C(CCc1nc(-c2ccccc2)no1)N[C@@H]1CCCN(c2nc3ccccc3s2)C1 20450627 KOJHKCFJOAKFTK-QGZVFWFLSA-N 433.537 4.064 0 50 IIAA O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)CC1 95483127 KTAZNXMOTFHTMF-QMUXLKCJSA-N 445.563 4.345 0 50 IIAA CCCc1ccc(OC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)cc2)cc1 239308791 GZBMSJGLBGTBNB-FMWSTDPOSA-N 427.500 4.416 0 50 IIAA Cc1c(C(=O)NCCc2cccs2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 299798550 SIAZRJSXKUUFML-UHFFFAOYSA-N 429.549 4.160 0 50 IIAA O=C(Nc1cccc(CN2CCCC2)c1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 952990565 WELVGDPVIDFHOQ-UHFFFAOYSA-N 425.960 4.427 0 50 IIAA O=C(CN1C(=O)CCCc2ccccc21)OCc1nc(-c2ccc(C(F)(F)F)cc2)no1 1875253475 YUAUKUDYSSHLOG-UHFFFAOYSA-N 445.397 4.168 0 50 IIAA Cc1ccccc1[C@H]1CN(C(=O)c2ccccc2C(=O)c2ccc3c(c2)OCCO3)CCO1 1875260425 JAYKJJNPLKAYCV-RUZDIDTESA-N 443.499 4.211 0 50 IIAA O=C([C@@H]1CCO[C@@H]1c1cnn(-c2ccccc2F)c1)N1Cc2ccccc2C(F)(F)C1 1875329258 NFMBUSFSVUHCRL-DYESRHJHSA-N 427.426 4.223 0 50 IIAA C[C@@H](C(=O)NC1(CNC(=O)c2cnn3ccccc23)CCC1)[C@@H](C)c1ccc(Cl)cc1 2325827924 UPEQJJFUBZCMQE-IAGOWNOFSA-N 438.959 4.196 0 50 IIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)C2CCCCC2)cc1Cl 1051541 ZLJZPRFFHLMWJI-UHFFFAOYSA-N 436.961 4.311 0 50 IIAA CCCSc1nnc2c(n1)O[C@@H](c1cc(OC)c(O)c(OC)c1)Nc1ccccc1-2 2911950 PQEHNNKBQVANCE-IBGZPJMESA-N 426.498 4.267 0 50 IIAA Cc1ccc(N2C(=S)N(c3ccc(Cl)c(Cl)c3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 6157458 UTWXLWKYHILFFW-SJORKVTESA-N 427.378 4.079 0 50 IIAA CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cccc(OCC)c2)cc1OC 9291143 RUWHYVOWURGBQO-UHFFFAOYSA-N 429.542 4.349 0 50 IIAA COc1ccc(NC(=O)CCC2CCN(C(=O)[C@H](OC)c3ccccc3)CC2)c(OC)c1 12387140 KFKPTBPXPJZGRG-XMMPIXPASA-N 440.540 4.049 0 50 IIAA O=C(CCOc1ccccc1)N1CC[C@H]2[C@H](CCCN2C(=O)/C=C/c2cccc(F)c2)C1 14992972 AHFYQJLRLHKQCQ-RAMPRORUSA-N 436.527 4.148 0 50 IIAA COc1ccc(NS(=O)(=O)c2ccc(NC(=S)N3[C@@H](C)CCC[C@@H]3C)cc2)cc1 17098603 IUCRBKDKMRSVOS-HOTGVXAUSA-N 433.599 4.456 0 50 IIAA COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccccc2)cc1CN1CCOCC1 19559195 BGVAWLOHHDAECK-RUZDIDTESA-N 429.520 4.299 0 50 IIAA Cc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@H](N(C)Cc2cscn2)C4)cc1 19852899 XNUSMYQZJUBQPP-SFHVURJKSA-N 436.606 4.261 0 50 IIAA O=c1c2c3c(sc2ncn1C1Cc2ccccc2C1)C[C@@H](NCc1ccccc1)CC3 20454784 JBGNWRUAJLORDY-FQEVSTJZSA-N 427.573 4.445 0 50 IIAA CCCCS[C@H]1CC(=O)N(c2ccc(N3C(=O)C[C@H](SCCCC)C3=O)cc2)C1=O 101345641 YDXRWCDASZUDBV-ROUUACIJSA-N 448.610 4.017 0 50 IIAA O=C(c1ccccc1Cl)N1CCC(n2cc(-c3nc(-c4ccccc4)no3)nn2)CC1 169777574 RFTUIJBDQSDYER-UHFFFAOYSA-N 434.887 4.126 0 50 IIAA CCn1ccnc1CN(C(=O)c1ccsc1)[C@@H]1CC12CCN(C(=O)OC(C)(C)C)CC2 225669273 HTPFSEREWLWSCS-GOSISDBHSA-N 444.601 4.397 0 50 IIAA Cc1ccc(NC(=O)C2CCC(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)CC2)cc1Cl 239203511 SNQKOBFWJCADOG-LUWKRYMZSA-N 438.955 4.199 0 50 IIAA CCOCN(C(=O)CN1CCO[C@H](c2ccc(F)c(F)c2)C1)c1c(C)cccc1CC 771309924 KNYDASYPSWJJGH-QFIPXVFZSA-N 432.511 4.236 0 50 IIAA COc1cc(O)cc(C(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3CC2)c1 1857702975 KSHGRIWXAYGUGC-JOCHJYFZSA-N 438.568 4.113 0 50 IIAA CN(C(=O)COC(=O)[C@H](O)Cc1cccc(Cl)c1)C(c1ccccc1)c1ccccc1 1875263403 HLUBYNAEOMCKKO-JOCHJYFZSA-N 437.923 4.035 0 50 IIAA CCO[C@@H](C)c1nc(-c2cc(N3CCC(O)CC3)ccn2)n(-c2c(C)cccc2CC)n1 1875348833 DJTXWHZQEJMOBO-SFHVURJKSA-N 435.572 4.259 0 50 IIAA O=C(Nc1ccc(F)cc1)N[C@@H]1CCN(c2nc(-c3ccncc3)cc(C(F)(F)F)n2)C1 1875389497 QPFXQJNGAFNSSG-MRXNPFEDSA-N 446.408 4.097 0 50 IIAA CCOc1cc(C(=O)NC(=S)Nc2cc(C)cc(C)c2O)cc(OCC)c1OCC 678695 MMDBMTVSGCLENS-UHFFFAOYSA-N 432.542 4.332 0 50 IIAA O=C(O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1Cl 856480 RPNYGARFMLGHHX-UJKMTWAASA-N 429.859 4.435 0 50 IIAA COc1cc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCCC2)cc(OC)c1OC 1076201 WYOJSEWKHHQPSG-UHFFFAOYSA-N 449.960 4.093 0 50 IIAA CC1CCN(S(=O)(=O)c2ccc(N3C(=O)c4ccccc4C3=O)c3ccccc23)CC1 1194785 WFXPVERWVLHPJN-UHFFFAOYSA-N 434.517 4.061 0 50 IIAA O=C(CSc1nccc(-c2ccc(OC(F)F)cc2)n1)c1ccc2c(c1)OCCO2 2788816 XPEVHKSYQFLDCJ-UHFFFAOYSA-N 430.432 4.491 0 50 IIAA COc1ccc(N[C@H](CC(=O)c2ccccc2)C(=O)OCC(=O)c2ccc(F)cc2)cc1 2818687 PRGGODSISCUCBE-JOCHJYFZSA-N 435.451 4.314 0 50 IIAA Cc1cccc(-c2nnc(SCC(=O)Nc3cc(C)c(C)cc3Br)n2N)c1 2841614 AVPWSFMGQPAHEN-UHFFFAOYSA-N 446.374 4.077 0 50 IIAA CCN(CC(=O)Nc1cccc(Br)c1)S(=O)(=O)c1ccc2ccccc2c1 2882022 MIVLXYMOOQMVTC-UHFFFAOYSA-N 447.354 4.252 0 50 IIAA COc1ccccc1NC(=S)N[C@@H](NC(=O)Cc1ccccc1)C(Cl)(Cl)Cl 3070976 RSAGIDVRTLNXAD-MRXNPFEDSA-N 446.787 4.037 0 50 IIAA CCOc1ccc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OCC 9322210 KRJQNFKYVLWTHU-GZTJUZNOSA-N 445.313 4.339 0 50 IIAA COc1cc(CN(C)Cc2nc(C)cs2)ccc1OC[C@H](O)CN(C)C1CCCCC1 55131868 LYHVPHNXZGRYRQ-OAQYLSRUSA-N 447.645 4.096 0 50 IIAA CCOc1ccc([C@H]2Cn3nnc(-c4nc(-c5ccccc5OCC)no4)c3CO2)cc1 169758416 NZAICSSKAVAXOK-HXUWFJFHSA-N 433.468 4.064 0 50 IIAA CCC(CC)C(=O)N1N=C(c2ccccc2NS(C)(=O)=O)C[C@@H]1c1cccc(C)c1 170619411 SJSRGOSXONKWPG-JOCHJYFZSA-N 427.570 4.480 0 50 IIAA Cc1c(C2CC2)nc2ccc(Br)cc2c1C(=O)N[C@H](C)CO[C@H]1CCOC1 440874663 XSZXMSBVFXUEMK-WBMJQRKESA-N 433.346 4.107 0 50 IIAA Cc1sc(NC(=O)c2cccc(N3CCOC3=O)c2)nc1-c1ccc2c(c1)CCC(=O)N2 794743150 NEICWQQEICPHSU-UHFFFAOYSA-N 448.504 4.212 0 50 IIAA COc1ccc([C@H](C)NC(=O)N2CCC(O)(c3ccccc3Cl)CC2)c(C)c1OC 807603976 XYLXOYRAEZHSNN-INIZCTEOSA-N 432.948 4.420 0 50 IIAA Cn1cc([C@H](NC(=O)CN(C(=O)c2ccccc2)c2ccccc2)c2ccc(F)cc2)cn1 1459201887 HVBIIFDJIKZWAL-RUZDIDTESA-N 442.494 4.112 0 50 IIAA O=C(c1scc2c1OCCO2)N1CCC[C@]2(CCc3cnc(-c4ccccc4)nc32)C1 1704329679 YBTUPHSUCOQBFZ-DEOSSOPVSA-N 433.533 4.097 0 50 IIAA O=C(N[C@@H](CO)C[C@@H](O)c1ccccc1)N[C@@H]1CCC[C@H]1c1ccc(C(F)(F)F)cc1 1875338648 FRSCAZGQIQNECJ-PLACYPQZSA-N 436.474 4.125 0 50 IIAA COc1ccc(-c2csc3ncn(CC(=O)Nc4ccccc4Cl)c(=O)c23)cc1 955652 HYATVGRGKNHZGI-UHFFFAOYSA-N 425.897 4.426 0 50 IIAA CCn1ncc(Cl)c1-c1nnc(S)n1-c1ccn(Cc2c(F)cccc2Cl)n1 2808399 XLNXQYQWVVHNPS-UHFFFAOYSA-N 438.319 4.130 0 50 IIAA COc1cc(OC)c(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCCC4)cc1Cl 8588275 GKXWAHUHZORXEI-UHFFFAOYSA-N 433.917 4.026 0 50 IIAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3ccc(OC)c(C)c3)C2)c(OC)c1 11842547 GKKGXEYTZJAYBP-FQEVSTJZSA-N 440.584 4.329 0 50 IIAA CCOC(=O)C[C@H](NC(=O)COc1ccc(Cl)cc1Cl)c1ccc(OC)cc1 12413190 NDGLMVDFUKHXRF-KRWDZBQOSA-N 426.296 4.192 0 50 IIAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)c2cc(C)c(C)[nH]c2=O)CC1 12472401 DTHYFHLUOLYZRK-UHFFFAOYSA-N 439.600 4.011 0 50 IIAA CSc1ccc2cc(CNC[C@@H](C)O)c(OCc3cc4c(cc3Cl)OCO4)nc2c1 12726530 DCWOBKUIZUVXBO-CYBMUJFWSA-N 446.956 4.388 0 50 IIAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)[C@@H]2Cc3ccccc3O2)CC1 12748187 ONHRGYNNRWSOQA-NRFANRHFSA-N 427.928 4.058 0 50 IIAA O=C(O[C@@H]1[C@H]([C@@H]2COC3(CCCCC3)O2)O[C@@H]2OC3(CCCCC3)O[C@@H]21)c1ccccc1 13425128 DNPZOTRCZLEXQU-IUHILOBXSA-N 444.524 4.089 0 50 IIAA biogenic COC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(C3CC3)nc3ccccc23)CN1Cc1ccc(C)s1 14993073 DCYOQMPSLGYZRE-HXOBKFHXSA-N 449.576 4.028 0 50 IIAA COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1ccc(F)cc1 15658860 APSJHUWHVJYIFD-XKZIYDEJSA-N 432.476 4.184 0 50 IIAA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc2c(c1)OCCO2 16474352 YZWMFODEJFYILK-UHFFFAOYSA-N 430.489 4.128 0 50 IIAA O[C@H](CN1CCN(Cc2ccccc2)CC1)CN1c2ccccc2Sc2ccccc21 19372254 PCQRDLBIHRUXQX-JOCHJYFZSA-N 431.605 4.468 0 50 IIAA COc1ccc(OC)c(S(=O)(=O)Nc2ccn(Cc3ccc(Cl)c(Cl)c3)n2)c1 19635355 NKGKUQDTMVEERG-UHFFFAOYSA-N 442.324 4.056 0 50 IIAA COc1cc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2)ccc1O 35807524 BKGNLSHFTSZWQC-FOVJLYNBSA-N 444.959 4.361 0 50 IIAA biogenic CC(=O)O[C@H]1C[C@@H]2[C@@H]3C[C@@H](OC(C)=O)C[C@@]3(C)CC[C@H]2[C@@]2(C)CC[C@@H](OC(C)=O)C[C@H]12 39941914 VNILAENJJRBBKT-KBRQKNTGSA-N 434.573 4.434 0 50 IIAA Cc1cccc(Oc2ncccc2NS(=O)(=O)c2cc3c(cc2Cl)NC(=O)C3)c1C 170620834 WZAHDDVPBQHRDA-UHFFFAOYSA-N 443.912 4.440 0 50 IIAA Cc1nc(-c2ccc(N3CCC[C@@H](c4nc(-c5cccc(F)c5)no4)C3)nc2)nc(O)c1C 301410285 OQKZDYTZYBCKSF-GOSISDBHSA-N 446.486 4.434 0 50 IIAA O=C(/C=C/c1ccc(-c2nc3ccccc3s2)o1)NCc1nc(-c2ccncc2)no1 1875260495 OQOUEJPHGZDNED-SOFGYWHQSA-N 429.461 4.331 0 50 IIAA O=C(NCCC1CCN(c2ccncc2)CC1)N[C@H](CO)c1c(Cl)cccc1Cl 1875261915 WATLZVVPQBKCTP-LJQANCHMSA-N 437.371 4.028 0 50 IIAA COc1ccc(C(=O)NC[C@]2(C)C[C@H](NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1 671343 METJVLVNMRGPAL-FQRUVTKNSA-N 438.568 4.449 0 50 IIAA CCOc1ccc(N(CC(=O)Nc2cccc(F)c2)S(=O)(=O)c2ccc(C)cc2)cc1 1139395 YBKVYHXGBGJQOW-UHFFFAOYSA-N 442.512 4.367 0 50 IIAA CSc1nnc2c(n1)O[C@H](c1ccc(C)o1)N(C(C)=O)c1ccc(Br)cc1-2 1159554 RYELABPSDJUQJC-QGZVFWFLSA-N 447.314 4.369 0 50 IIAA Cc1c(C(N)=O)sc(NC(=O)Cc2ccc(Cl)c(Cl)c2)c1C(=O)OC(C)C 2795119 QUHBCULMSHSKLU-UHFFFAOYSA-N 429.325 4.209 0 50 IIAA CCOc1cccc([C@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)c1OC 2874283 UAGCHBAIZDSRGX-OAQYLSRUSA-N 438.509 4.112 0 50 IIAA COc1ccc(-n2c(=O)c3ccccc3n(Cc3ccc(F)cc3Cl)c2=O)cc1OC 8593404 KVAPSSPPLIQOAW-UHFFFAOYSA-N 440.858 4.010 0 50 IIAA COc1cccc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)c1OCc1ccccc1 9892662 MMQBGEKJHAZQSD-UHFFFAOYSA-N 448.519 4.421 0 50 IIAA CCCCNC(=O)c1cc(NC(=O)CC2CCCC2)cc2nc([C@H]3CCCO3)n(C)c12 11790984 XFOBWWARKWCGKW-HXUWFJFHSA-N 426.561 4.474 0 50 IIAA CCOC(=O)C1(Cc2ccccc2Cl)CCN(Cc2cccc(OCCO)c2)CC1 12387439 AUMJEQXKADBHSU-UHFFFAOYSA-N 431.960 4.099 0 50 IIAA Cc1cc(F)ccc1NC(=O)Cn1c(=O)cc(C(=O)NCc2ccccc2)c2ccccc21 12445928 HIIUQBVPSRCVGY-UHFFFAOYSA-N 443.478 4.018 0 50 IIAA biogenic,in-vitro Cc1ccc(C)c(-c2nc(Cn3c(=O)c4cccnc4n(-c4ccccc4)c3=O)c(C)o2)c1 12447386 GLSBXUVXCLDCNA-UHFFFAOYSA-N 438.487 4.176 0 50 IIAA CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)c2cc3sccc3[nH]2)CC1 12594716 ONTMFQJFTFVBLA-UHFFFAOYSA-N 426.538 4.266 0 50 IIAA CN(C)CCNC(=O)c1ccc(OC2CCN(CCCc3ccccc3)CC2)c(Cl)c1 15074504 VHCSHSUFRRCCSE-UHFFFAOYSA-N 444.019 4.107 0 50 IIAA COc1ccc(NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)c(C)c1 18172689 HVDFIBVELPXFOP-XFKLWTPLSA-N 445.361 4.292 0 50 IIAA COc1ccc(OC)c(NC(=O)CCN2CCN(Cc3cccc4ccccc34)CC2)c1 19883144 IZSJMGMPTFSAGQ-UHFFFAOYSA-N 433.552 4.003 0 50 IIAA Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)nc2n3CCN(Cc3ccccc3)C2)cc1 39006816 SKXUNYLMUZTGRV-UHFFFAOYSA-N 432.549 4.161 0 50 IIAA aggregator CCCc1c(OCCCOc2ccc(OCC(=O)OCC)cc2)ccc(C(C)=O)c1O 214470827 VDZMTYPFGVVCRJ-UHFFFAOYSA-N 430.497 4.337 0 50 IIAA Cc1ccc(NC2CCN(S(C)(=O)=O)CC2)cc1NC(=O)CC/C=C/c1ccccc1 225390942 RJEDHUMMLZHCMS-UXBLZVDNSA-N 441.597 4.263 0 50 IIAA C[C@@H]1CC[C@H](O)[C@@H]([C@H]2CCCCN2Cc2csc(-c3ccc(S(C)(=O)=O)cc3)n2)C1 252489386 JPUUZIVPOXBCIV-DHWLSRIRSA-N 448.654 4.365 0 50 IIAA Cc1oc(-c2ccc(Cl)cc2)nc1Cn1ccn2nc(-c3ccccc3)c(CO)c2c1=O 263618795 VPIWDVSLLVNISV-UHFFFAOYSA-N 446.894 4.320 0 50 IIAA O=S(=O)(Cc1ccc(Br)c(F)c1)N[C@H]1CCc2cc(F)c(F)c(F)c21 1475302323 UDQUETVRVUSNEK-ZDUSSCGKSA-N 438.240 4.112 0 50 IIAA COc1cc(C(=O)N=[S@](C)(=O)C2CCN(C(=O)[C@@H](C)C(C)(C)C)CC2)ccc1Cl 2332238760 KMSGGOOBJDEONF-IZPCHGGPSA-N 443.009 4.260 0 50 IIAA O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccccc2F)N1Cc1ccc2c(c1)OCO2 2703948 SUZSUFCIEQCLEX-QFIPXVFZSA-N 429.403 4.406 0 50 IIAA CCOc1ccc(NC(=O)CSc2nnc(COc3ccc(C)cc3)n2CC)cc1 2843786 WMSNVXDRXWCSAA-UHFFFAOYSA-N 426.542 4.315 0 50 IIAA Cc1cc(C)cc(N([C@@H](C)C(=O)NCCSc2ccc(Cl)cc2)S(C)(=O)=O)c1 2880155 QEXMFWRFZCKYPX-INIZCTEOSA-N 441.018 4.020 0 50 IIAA COC(=O)c1c(NC2=NS(=O)(=O)c3ccccc32)sc2c1CC[C@@H](C(C)(C)C)C2 3272722 HRFDSADGGLZCNG-GFCCVEGCSA-N 432.567 4.247 0 50 IIAA COc1ccc(CN2CCc3ccccc3C2)cc1OC[C@@H](O)CN(C)Cc1ccccc1 12052150 HMSXKNVHOLTDKN-SANMLTNESA-N 446.591 4.125 0 50 IIAA Cc1ccc2nc(OCc3ccccc3Cl)c(CN[C@H]3CCS(=O)(=O)C3)cc2c1 15067127 HYDPCVBNPRSRCV-IBGZPJMESA-N 430.957 4.052 0 50 IIAA COC(=O)c1ccc(C)c(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c1 16448642 RSSCNZGLFQPXMR-UHFFFAOYSA-N 438.505 4.143 0 50 IIAA COc1ccccc1NC(=O)c1c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)sc(C)c1C 17096999 KUHQBCNOTVNTAD-HUUCEWRRSA-N 430.526 4.455 0 50 IIAA O[C@@H](CN1CCN(C/C=C/c2ccccc2)CC1)Cn1c2ccccc2c2ccccc21 19313123 IFHXPTNRJZKDAL-DDVUFSRBSA-N 425.576 4.486 0 50 IIAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N(C)Cc1cnn(C)c1C 19637039 GGTAAXRHENSANK-UHFFFAOYSA-N 442.610 4.386 0 50 IIAA OCC[C@H]1CN(Cc2cnc(-c3cccc4ccccc34)nc2)CCN1C1CCCCC1 19790229 LDTYNCRAEFZYDJ-DEOSSOPVSA-N 430.596 4.498 0 50 IIAA O=S(=O)(c1ccc(F)cc1)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1 19889744 HBUCLFMAFWFRFF-UHFFFAOYSA-N 426.513 4.125 0 50 IIAA COCCN(Cc1ccc(F)c(OC)c1)CC1CCN(Cc2ccccc2OC)CC1 39362854 SXXCPWRZRLOIPG-UHFFFAOYSA-N 430.564 4.204 0 50 IIAA Cc1ccc(CN(C)Cc2cnc(S(=O)(=O)C(C)C)n2CCc2ccccc2)cc1 55212064 BYTNCAKHRRUJTI-UHFFFAOYSA-N 425.598 4.248 0 50 IIAA COc1ccc(-c2n[nH]cc2CNc2nc(C)c(-c3ccn([C@@H]4CCOC4)n3)s2)cc1 299778885 PBHZXYHCZFVKNP-QGZVFWFLSA-N 436.541 4.287 0 50 IIAA COCc1c(C(=O)N[C@@H]2CCCN(C(=O)Cc3ccccc3)C2)sc2cccc(F)c12 328589596 SZNFEJSREOOSEW-QGZVFWFLSA-N 440.540 4.150 0 50 IIAA O=C(c1cccc(CNC(=O)N2C[C@H](c3ccccc3)[C@@H]3CCCC[C@H]32)c1)N1CCOCC1 486778481 RCUUTRQDHPBLGV-ISJGIBHGSA-N 447.579 4.027 0 50 IIAA C[C@@H]1CN(c2ccc(CNC(=O)N[C@H]3CCc4ccc(-c5ccccc5)cc43)cn2)CCO1 487899993 UNTFXXBVYVJGJU-CLOONOSVSA-N 442.563 4.460 0 50 IIAA CC(C)n1nc(CC(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)c2ccccc2c1=O 888105607 ZLXDZQPMFKZJGU-UHFFFAOYSA-N 426.520 4.317 0 50 IIAA CCO[C@@H]1C[C@@H](NC(=O)[C@@H]2CCCN2c2ncc(C(F)(F)F)cc2Cl)C12CCC2 1875260390 MKQTZAVBPSYXPE-ARFHVFGLSA-N 431.886 4.187 0 50 IIAA Cc1ccc(-n2nc(C(=O)N3CC[C@]4(C)[C@@H](C3)C4(F)F)c3ccccc3c2=O)cc1Cl 2325722337 KNMGDLKKDZLQDA-XMSQKQJNSA-N 443.881 4.465 0 50 IIAA CC1=C(C(=O)OCC(C)C)[C@H](c2ccccc2Br)N2C(=O)CCSC2=N1 702590 VITPMTCZDPILKL-KRWDZBQOSA-N 437.359 4.299 0 50 IIAA O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1cccc(I)c1 1210322 DPSRZTZBHCTOAM-UHFFFAOYSA-N 440.244 4.277 0 50 IIAA O=C(c1ccc(-c2ccccc2)cc1)N1CC[C@H]2[C@H](CCC(=O)N2CCCn2ccnc2)C1 11784543 QBEZAUHSRTXONW-RPBOFIJWSA-N 442.563 4.094 0 50 IIAA COC(=O)c1ccc(-c2nc(CN3CCC([C@@H](O)c4cccs4)CC3)c(C)o2)cc1 12200736 PXPBZZJVUHTTSD-OAQYLSRUSA-N 426.538 4.444 0 50 IIAA CCc1c(C)sc(NC(=S)NC2CCN(Cc3ccccc3)CC2)c1C(=O)OC 16361131 GUCGBCDYLMXYAX-UHFFFAOYSA-N 431.627 4.357 0 50 IIAA CCc1cc2c(=O)c(-c3nc(C)cs3)c(C(F)(F)F)oc2cc1OCC(=O)OC 19924470 SRMJYMXGIRUWOB-UHFFFAOYSA-N 427.400 4.358 0 50 IIAA CS(=O)(=O)Nc1ccccc1[C@@H]1CC(c2ccccc2F)=NN1C(=O)c1cccs1 252503768 VGUJWSOVQSNIFR-IBGZPJMESA-N 443.525 4.250 0 50 IIAA CC[C@H](C)[C@H](NC(=O)COc1cccc2c1ccn2CCOC)c1nc2ccccc2[nH]1 263587302 FHXIVKGWHFKBNE-XDHUDOTRSA-N 434.540 4.446 0 50 IIAA NS(=O)(=O)c1ccc(N2CCC[C@@H](c3nc4c(s3)CCCC4)C2)c(C(F)(F)F)c1 490125013 GVWYIUUAUNCBOO-GFCCVEGCSA-N 445.532 4.072 0 50 IIAA CCOc1cccc(/C=C/C(=O)N2CCN[C@H](c3cccnc3)C2)c1OC1CCCCC1 1875252346 KXEYDDCTVNJIGQ-ZVQQDINOSA-N 435.568 4.378 0 50 IIAA Cc1c(NC(=O)COc2c(Cl)cc(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C 630678 DVGPOXYAWNYJNU-UHFFFAOYSA-N 440.714 4.462 0 50 IIAA CCOc1ccccc1N(CC(=O)Nc1ccccc1F)S(=O)(=O)c1ccccc1 869374 RTADTGIQDLNUBF-UHFFFAOYSA-N 428.485 4.058 0 50 IIAA COc1ccccc1CNC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 1061996 ULVQBYPXOXDMGE-UHFFFAOYSA-N 438.549 4.351 0 50 IIAA COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1 1113599 OYNZMKNJJVYCKM-OVCLIPMQSA-N 434.517 4.099 0 50 IIAA CC(=O)Oc1cc(C(=O)Nc2cc(C)ccc2O)cc(C(=O)Nc2cc(C)ccc2O)c1 1174972 OTTACHYVFOWWPO-UHFFFAOYSA-N 434.448 4.145 0 50 IIAA CC[C@H](NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)Nc1ccc(OC)cc1 3146515 RNDYUNJKXTUNEG-NRFANRHFSA-N 431.492 4.095 0 50 IIAA COC(=O)CC[C@@H](C)N1CCC(Oc2ccc(C(=O)NC3CCCC3)cc2Cl)CC1 12093274 SCOWBGZVQGOZOG-MRXNPFEDSA-N 436.980 4.197 0 50 IIAA COc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2cncs2)cc1OCc1ccco1 12099375 QJCZGIXAUSQRIE-KRWDZBQOSA-N 428.510 4.145 0 50 IIAA CCOC(=O)c1cnn(-c2ccc3c(c2)OCCO3)c1CN[C@H](CC)c1cccs1 12281149 OMJHJGVTTDYIDH-QGZVFWFLSA-N 427.526 4.123 0 50 IIAA Cc1ccc(C[C@@]2(CCC(=O)N3CCC[C@H](OCc4ccccc4)C3)CCC(=O)N2)cc1 15008469 BNMCJNZLKHHSDW-IGKIAQTJSA-N 434.580 4.174 0 50 IIAA COc1ccc(NC(=O)/C(=C\c2cccc(Br)c2)NC(=O)c2ccco2)cc1 15768116 BDSFUYZQVKIHFC-QGOAFFKASA-N 441.281 4.460 0 50 IIAA CCOC(=O)c1c(NC(=S)N2CCN(c3ccc(O)cc3)CC2)sc2c1CCCC2 19643972 AICXJGNTCYFVJO-UHFFFAOYSA-N 445.610 4.028 0 50 IIAA COc1ccc(OC)c(NC(=O)CC(=O)N2CCC[C@H]2c2nc3ccccc3s2)c1 55211244 QBSDGCZYHOIFCG-KRWDZBQOSA-N 425.510 4.006 0 50 IIAA Cc1ccc(N(CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)C(=O)c2ccccc2)cc1Cl 239284792 CAZYEQBHRKXPQS-UCHKQQSZSA-N 446.934 4.306 0 50 IIAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1C=C[C@H]3[C@]34C=Cc5ccccc5[C@]13C=C4)C2 248330772 GIIRPVKLFDBSEJ-JWZYTORKSA-N 439.559 4.385 0 50 IIAA S=C(NC1CCN(Cc2ccccc2)CC1)N[C@H]1CCN(c2ccc(Cl)cc2)C1 253392691 MHCVGVIBPMDMFM-NRFANRHFSA-N 429.033 4.047 0 50 IIAA Cc1nc2cc(Cl)c(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccccc3)cc2s1 484696693 ANBLYFLHOBXEJM-QGZVFWFLSA-N 435.958 4.050 0 50 IIAA C[C@@H](c1nnnn1C1CCCCC1)S(=O)(=O)Cc1cc(F)c(C(F)(F)F)cc1F 488991680 CMBXYOMYOYRGFQ-JTQLQIEISA-N 438.422 4.151 0 50 IIAA COc1ccc(-c2cc(C(=O)N3CCCN(Cc4cc(C)on4)CC3)sc2C)cc1 1318146578 SMXATQUZVBERFP-UHFFFAOYSA-N 425.554 4.377 0 50 IIAA C[C@H]1CCCCN1CCCn1c(-c2ccc(Cl)nc2)nnc1N(C)CC[C@H]1CCCO1 1875334859 IFFFCEVLCWGKRR-AZUAARDMSA-N 447.027 4.263 0 50 IIAA COc1cc(NC(=S)NC(=O)c2ccco2)ccc1NC(=O)c1cc2ccccc2o1 678848 TZHJUWMXOAZVBT-UHFFFAOYSA-N 435.461 4.414 0 50 IIAA O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 723476 GSDUZVVKIQFVTB-MRXNPFEDSA-N 433.744 4.439 0 50 IIAA COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1Cl 6267786 GJXFORSIMDWISM-UHFFFAOYSA-N 430.913 4.079 0 50 IIAA COc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCC(=O)O)cc1 8432386 VUPKWDIIYDMNQQ-GOSISDBHSA-N 431.286 4.000 0 50 IIAA CN(CC1CCN(CCc2ccc(F)cc2)CC1)C(=O)[C@H]1CCCN(Cc2ccco2)C1 11773456 ZIXGOXOYWXKOKO-QHCPKHFHSA-N 441.591 4.044 0 50 IIAA CCN1CCC[C@@H]1CNC(=O)c1cc(Cl)ccc1OC1CCN(C2CCCC2)CC1 11933143 IICMSWKYIHKMDD-HXUWFJFHSA-N 434.024 4.340 0 50 IIAA COc1ccccc1CCNC(=O)CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1 14883750 VZWFEAMNZOCANA-HHHXNRCGSA-N 430.548 4.179 0 50 IIAA O=C(CC[C@@]1(Cc2cccs2)CCC(=O)N1)NCc1nc(-c2ccccc2)cs1 14993122 FGYGVQBTEPXMAQ-QFIPXVFZSA-N 425.579 4.160 0 50 IIAA CC1=C(C)C[C@H](C(=O)Nc2sc3c(c2C(=O)NC2CCCC2)CCC3)[C@@H](C(=O)O)C1 17097121 BCBBDAMMUJMBBE-IRXDYDNUSA-N 430.570 4.295 0 50 IIAA COCCN(Cc1ccc(F)c(OC)c1)C[C@H]1CCCN(C2Cc3ccccc3C2)C1 55253307 XWTJSSYFFFLELD-OAQYLSRUSA-N 426.576 4.162 0 50 IIAA Cc1ccc(N(CN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)C(=O)c2ccccc2)cc1Cl 239284793 CAZYEQBHRKXPQS-ZNHHMURHSA-N 446.934 4.306 0 50 IIAA COc1ccccc1-c1n[nH]cc1C(=O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@@H]21 299754427 NYFNOLMYHKOVBN-DZNWXHPMSA-N 432.568 4.121 0 50 IIAA biogenic O=C(Nc1nnc(SCc2ccccc2)s1)[C@@H]1CC(=O)N(c2ccc(F)cc2F)C1 409600286 IGIPKMBDRHMXQX-CYBMUJFWSA-N 446.504 4.100 0 50 IIAA Cc1cc(N2CCC(N[C@@H](C)c3cccc(OCc4cn5ccccc5n4)c3)CC2)n[nH]1 439134103 NIKKWQAZOIYXJP-IBGZPJMESA-N 430.556 4.264 0 50 IIAA COc1ccc([C@@H](CC(=O)NCCCNc2ccccc2)c2cc3c(cc2O)OCO3)cc1 824655267 ZXFXMJZMSIACAO-OAQYLSRUSA-N 448.519 4.270 0 50 IIAA biogenic O=C(NCc1cccnc1)/C(=C\c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 827603857 NUWFETVXHPOVHN-DEDYPNTBSA-N 446.450 4.232 0 50 IIAA CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cc2c(Cl)cncc2s1 1347821630 JDFJCZWBJCWLHU-UHFFFAOYSA-N 430.917 4.009 0 50 IIAA COc1ncc(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)cc1Br 2325822637 FURJLSMIEBSKAL-UHFFFAOYSA-N 425.710 4.190 0 50 IIAA O=C(C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1ccc2c(c1)OCCO2 780131 OURFSCALLMCRKW-RUZDIDTESA-N 449.890 4.119 0 50 IIAA Cc1cccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1 1773806 AVJFISPPWLFDPR-UHFFFAOYSA-N 431.539 4.050 0 50 IIAA CCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2ccc(OC)c(OC)c2)C1 11753525 VQXVOMXPHYOLDE-XMMPIXPASA-N 447.478 4.010 0 50 IIAA Cc1ccccc1N1CCN(C(=O)c2cn(Cc3cccc4ccccc34)nn2)[C@H](C)C1 11844155 ONIDARDNIMOZED-HXUWFJFHSA-N 425.536 4.139 0 50 IIAA CN1CCC(N(C)C(=O)CC[C@H]2CCCN(CC3=Cc4cc(Cl)ccc4OC3)C2)CC1 11934835 TZPATYRXRMHEIW-LJQANCHMSA-N 446.035 4.161 0 50 IIAA CN(C[C@@H](O)COc1ccccc1CN1CCC(c2ccncc2)CC1)C1CCCCC1 12436310 RKMXLBZHEFAEJT-AREMUKBSSA-N 437.628 4.465 0 50 IIAA O=C(c1ccccc1)[C@H]1CCCN(Cc2c(C(=O)N3CCCCC3)nc3sccn23)C1 19225559 PPMGJXYHVKSBQZ-IBGZPJMESA-N 436.581 4.117 0 50 IIAA O=C1[C@H]2C(c3ccccc3)=NN(c3ccccc3)[C@H]2C(=O)N1c1ccc(Br)cc1 100915252 UQSXXTBTHMZVBV-PZJWPPBQSA-N 446.304 4.232 0 50 IIAA Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H](C(=O)O)[C@H]2C(=O)c2ccc(F)cc2)cc1 109794760 IYGRDGXDYIRQGZ-HDMKZQKVSA-N 429.494 4.074 0 50 IIAA CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)Nc1nnc([S@@](=O)Cc2ccccc2)s1 170609118 CWOLCQOYMLFZQF-NJAKMQSKSA-N 430.382 4.376 0 50 IIAA COc1cc(CCC(=O)NCc2cccc(-c3nc(-c4ccncc4)no3)c2)cc(OC)c1 170610168 SMEJFOMTQYKCBJ-UHFFFAOYSA-N 444.491 4.065 0 50 IIAA C=Cc1ccc(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2N2CCCC2)cc1 170613610 WGZRVKFAZIEUIG-UHFFFAOYSA-N 427.570 4.213 0 50 IIAA Cc1ccc(S(=O)(=O)N2N=C(c3ccccc3)C[C@@H]2c2cnc3ccccc3n2)cc1 225511215 PMRLIKQFOROEJO-XMMPIXPASA-N 428.517 4.478 0 50 IIAA CN(C(=O)N1CCC[C@H](c2nncn2C2CC2)C1)c1ccc(Br)cc1Cl 225645008 ROYRZFQTCRAMJR-LBPRGKRZSA-N 438.757 4.465 0 50 IIAA CCOc1c(F)cccc1C(=O)N[C@@H](c1ccccc1)c1cccc(S(C)(=O)=O)c1 443929746 QKVCZKJHZVZFMH-NRFANRHFSA-N 427.497 4.147 0 50 IIAA C[C@H](NC(=O)N1C[C@H](c2ccccc2)[C@@H]2COCC[C@@H]21)c1ccc(NC(=O)NC2CC2)cc1 482600030 CAFWMLYGGLXJOU-JDGBCZCZSA-N 448.567 4.246 0 50 IIAA CS(=O)(=O)N(CC(=O)Nc1ccc(OCc2ccccc2)cc1)c1cccc(Cl)c1 879226 QKTPOQUKLNLBFG-UHFFFAOYSA-N 444.940 4.324 0 50 IIAA O=C(NC1CCCCC1)c1ccccc1NS(=O)(=O)c1ccc(Br)s1 983157 SRKBERTWTBSZCS-UHFFFAOYSA-N 443.388 4.374 0 50 IIAA O=C(c1ccc(CN2CCc3ccccc3C2)cc1)N1CCN(c2ccccc2F)CC1 1151399 OXNXVQTZXYLPED-UHFFFAOYSA-N 429.539 4.346 0 50 IIAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4cccs4)cc3n2)cc1 1216486 IYJJKEJYDRFQHF-UHFFFAOYSA-N 432.427 4.415 0 50 IIAA O=C(Nc1ncn(Cc2cccc(Cl)c2)n1)c1ccn(COc2ccc(Cl)cc2)n1 2786402 WBKUDCXLWAZKSV-UHFFFAOYSA-N 443.294 4.119 0 50 IIAA COC(=O)c1ccccc1NC(=O)Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1 2857588 BCDZPSZOECLXEE-UHFFFAOYSA-N 440.328 4.058 0 50 IIAA CCCOc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cc1 2984058 GTGNTPVDEPTJBX-UHFFFAOYSA-N 449.511 4.475 0 50 IIAA CCOc1cc(C(=S)N2CCOCC2)ccc1OCc1ccc(Br)cc1 2993041 OCMAITMDZIBXKB-UHFFFAOYSA-N 436.371 4.435 0 50 IIAA O=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(NC1CCCC1)c1sccc12 8589349 QZTAWXTVENKNDC-UHFFFAOYSA-N 433.946 4.180 0 50 IIAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(C(=O)c3cccc(Cl)c3)C2)c(OC)c1 12089900 NWLKBFCPZYJYKL-KRWDZBQOSA-N 444.959 4.306 0 50 IIAA CC(=O)N[C@H](C(=O)N(CC1CCN(CCc2ccccc2C)CC1)C1CCCC1)C(C)C 12193654 MGWOQQXHOIAHJA-SANMLTNESA-N 441.660 4.181 0 50 IIAA O=C(Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)N1CCSCC1 16193527 BKYFQYDVGXLSMG-UHFFFAOYSA-N 428.521 4.335 0 50 IIAA CCOc1ccccc1NC(=O)CSc1nnc(-c2cc(Cl)ccc2OC)n1C 17098248 UQHJDGHDWLOEGW-UHFFFAOYSA-N 432.933 4.274 0 50 IIAA COc1ccc(CN2CCN(C(=O)c3ccccc3OC)CC2)cc1OCc1ccccc1 19790113 CAFOWMPGJHMVTJ-UHFFFAOYSA-N 446.547 4.241 0 50 IIAA Cc1ccc(CC(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2c2ccccc2Cl)cn1 225718709 YXGWLDYHERTUQZ-FQEVSTJZSA-N 429.948 4.407 0 50 IIAA COc1cc(/C=C/c2nn3c(-c4c(C)nc5ccccn45)nnc3s2)cc(OC)c1OC 227143710 DOLZRBDRENUQFD-CMDGGOBGSA-N 448.508 4.005 0 50 IIAA COC(=O)c1ccc2c(c1)c1c(n2CC(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1 242554606 MOGNIPWCFZSMNX-UHFFFAOYSA-N 444.528 4.063 0 50 IIAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]2[C@H](OC(C)=O)C[C@@]2(C)C[C@H](OC(C)=O)C[C@@H]32)C1 257348232 COKYYNCXGADZHN-GTZXEKJWSA-N 434.573 4.434 0 50 IIAA COC(=O)c1ccc(S(=O)(=O)Nc2noc3ccc(C(F)(F)F)cc23)cc1Cl 328593923 ACVJKGNVKCRRLP-UHFFFAOYSA-N 434.779 4.087 0 50 IIAA Cc1cccc(-c2cncc(C(=O)N3CCc4ccc(S(=O)(=O)N5CCCC5)cc43)c2)c1 490659423 RGZHJDLYBPQKIJ-UHFFFAOYSA-N 447.560 4.044 0 50 IIAA O=C(Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)N[C@H]1CCc2ccccc2C1 749424273 ODQHJGORTIXQOF-NRFANRHFSA-N 434.565 4.326 0 50 IIAA O=C(NCc1cccnc1-n1cccn1)c1cc(-c2ccccc2)nc2onc(C3CC3)c12 2325708751 WWWRKMQOGQMTOF-UHFFFAOYSA-N 436.475 4.278 0 50 IIAA CC(=O)c1ccc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 833425 JSPUBCHLOIOPNL-UHFFFAOYSA-N 438.505 4.086 0 50 IIAA CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 2848301 JTQGTGPEDGYOLL-UHFFFAOYSA-N 434.924 4.421 0 50 IIAA COCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc2c1Cl 2987142 CTCZVGCHQWXADA-UHFFFAOYSA-N 433.217 4.098 0 50 IIAA CN(C[C@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)COc1ccccc1 12093595 WYECCYRQQDGJDD-HXUWFJFHSA-N 434.502 4.497 0 50 IIAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1F)C1CCN(Cc2cnn(C)c2)CC1 12191106 ATXYQWXOIRWTQH-QFIPXVFZSA-N 440.588 4.216 0 50 IIAA CCOC(=O)[C@@]1(CCCc2ccccc2)CCCN(C(=O)CSc2ccncc2)C1 12304583 ZAQOBGLNZMXNCB-DEOSSOPVSA-N 426.582 4.369 0 50 IIAA CC[C@H](C)Nc1cnc2c(c1)c(NC(=O)C1CCC1)c(C(=O)OC)n2CCc1ccccn1 14541157 HHEXYQHNFHWLPO-INIZCTEOSA-N 449.555 4.410 0 50 IIAA COc1ccc(-c2cc3c(n(C)c2=O)CCN(Cc2ccc(O)cc2)C3)c2ccc(C)nc12 14541515 NPLWYPAFNDGFAD-UHFFFAOYSA-N 441.531 4.181 0 50 IIAA CCOC(=O)N1CCC(N2CCC[C@@H](C(=O)Nc3ccc(-c4ccco4)cc3)C2)CC1 14954313 FNTBBUVXBBQAOG-LJQANCHMSA-N 425.529 4.218 0 50 IIAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(c2cc(C)nc(N(C)C)n2)C1 14965623 BKFXPLUDVWEELV-MRXNPFEDSA-N 431.968 4.148 0 50 IIAA COc1cccc(-c2nn(-c3ccccc3)cc2CN2CCC[C@H](c3nncn3C)C2)c1 15073921 WYLJRLMTFUZIFM-FQEVSTJZSA-N 428.540 4.056 0 50 IIAA c1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cnc(N3CCOCC3)s2)nc1 20294693 BCQWWPSNZXKBIA-HSZRJFAPSA-N 431.565 4.004 0 50 IIAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2-c2ccccc2)CN1Cc1sccc1C 39372155 LQDJDVVVLDVNPX-KNQAVFIVSA-N 434.561 4.269 0 50 IIAA COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCn1ccc2cccc(OC)c21 409414882 QOHABHYRBNGTAM-XZOQPEGZSA-N 441.616 4.170 0 50 IIAA biogenic Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1NC(=O)c1ccc2c(c1)C(C)(C)CCC2(C)C 464050107 CRJQJKOVWNIFTM-SFHVURJKSA-N 443.613 4.461 0 50 IIAA Cc1sc(-c2cccnc2)nc1NC(=O)c1nnn(-c2cccc3cccnc23)c1C 1875254259 RFSSQNIZWPWHKP-UHFFFAOYSA-N 427.493 4.203 0 50 IIAA CCCN1CC[C@H](Nc2ccc(S(=O)(=O)N[C@@H](C)c3cccc(C(C)C)c3)cn2)C1 1875350746 ZASKJYAWZOZQDX-RXVVDRJESA-N 430.618 4.141 0 50 IIAA O=C(c1cncc(F)c1)N1C[C@H]2CC[C@H]1[C@H](Nc1cc(-c3ccccc3)nc3ccnn13)C2 1875359798 QFSCFJGBHYYLMP-USCONSEESA-N 442.498 4.036 0 50 IIAA Cc1c(CNS(=O)(=O)c2cccc(OC(F)(F)F)c2F)noc1-c1ccccc1 2325818949 IHUOMUFDRXWMEW-UHFFFAOYSA-N 430.379 4.166 0 50 IIAA Cc1c(Br)cccc1S(=O)(=O)Nc1cc(C(C)(C)C)nn1-c1ccccn1 2325841654 CCUJIECUWOLFOS-UHFFFAOYSA-N 449.374 4.437 0 50 IIAA CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(OC)cc(OC)c4)cc3n2)cc1 977598 JNIYSOLJPLJTKF-UHFFFAOYSA-N 432.480 4.397 0 50 IIAA COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1F)S(=O)(=O)c1ccccc1 1174752 PSECVUQEVLQCLM-UHFFFAOYSA-N 448.903 4.322 0 50 IIAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCSc3ccccc3)cc2)cc1 6269912 ILWJKSVMQFLIGR-UHFFFAOYSA-N 426.563 4.318 0 50 IIAA O=C(Nc1ccccc1)c1cc(S(=O)(=O)N2CCC(=O)[C@@H]3CCCC[C@@H]32)ccc1Cl 8856592 ROOGAUYECSHAAP-XLIONFOSSA-N 446.956 4.115 0 50 IIAA COc1cccc(-c2cccc(NC(=O)[C@H]3CCCCN3C(=O)c3cccnc3OC)c2)c1 12073668 LCRMFLMLMGNFPZ-HSZRJFAPSA-N 445.519 4.399 0 50 IIAA COc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3NC(=O)Cn2cc3ccccc3n2)cc1 12718817 VGVCLNWERWOOCR-QFIPXVFZSA-N 429.524 4.061 0 50 IIAA COc1ccc(OC)c(-n2c(S)nnc2Cn2c(-c3ccccn3)nc3ccccc32)c1 13521091 IAHAPTHQANSBOZ-UHFFFAOYSA-N 444.520 4.033 0 50 IIAA CCCCn1c(CN2CCCC[C@@H]2c2nccs2)cnc1S(=O)(=O)CC1CCC1 15065767 QRXGZHABNBDTTO-LJQANCHMSA-N 436.647 4.441 0 50 IIAA COc1cccc(NC(=O)c2c(NC(=O)CCCC(=O)O)sc3c2CC[C@H](C)C3)c1 17097019 AFKRYUGDFHYDQZ-ZDUSSCGKSA-N 430.526 4.327 0 50 IIAA Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccccn3)c2)c(Br)c1 253424810 IGQMJYDFHKTISA-UHFFFAOYSA-N 446.326 4.206 0 50 IIAA CCOCN(C(=O)CN1CCO[C@@H](c2ccc(F)c(F)c2)C1)c1c(C)cccc1CC 771309923 KNYDASYPSWJJGH-JOCHJYFZSA-N 432.511 4.236 0 50 IIAA Cc1ccc(-n2c(SCC(=O)Nc3ccc4cn[nH]c4c3)nc3ccccc3c2=O)cc1 731706 LXVSRDUTXGJSPY-UHFFFAOYSA-N 441.516 4.301 0 50 IIAA O=C(Nc1ccc(Br)cc1)c1cccc(S(=O)(=O)Nc2cccc(O)c2)c1 1196963 XNCFWTGYPNGXFE-UHFFFAOYSA-N 447.310 4.208 0 50 IIAA CCCOC(=O)c1c(NC(=O)COc2ccc(C)c(C)c2)sc(C(=O)OCC)c1C 2105375 RGUBAYJKLAFSGM-UHFFFAOYSA-N 433.526 4.434 0 50 IIAA Cc1ccccc1NC(=O)CSc1nnc(Cc2cccn2C)n1-c1ccc(F)cc1 6577729 GOMUFXZBBYUJBO-UHFFFAOYSA-N 435.528 4.375 0 50 IIAA CC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(C4CCCCC4)cc3)cc2)CC1 9410966 SQHDTVHBPCCKLX-UHFFFAOYSA-N 435.568 4.420 0 50 IIAA Cc1ccc(CCC(=O)N2CCOc3ccc(CN(C)CCc4ccccn4)cc3C2)cc1 12155397 YYOZQBSYFHWDPC-UHFFFAOYSA-N 443.591 4.418 0 50 IIAA COc1ccccc1-c1cn2c(C(=O)N(Cc3c(C)nn(C)c3C)C3CC3)csc2n1 12198809 OEGJPEXKANFPAE-UHFFFAOYSA-N 435.553 4.227 0 50 IIAA Cc1noc(C)c1CC(=O)N1CCC(n2c(CCc3ccccc3)nc3cccnc32)CC1 12218467 JALHHYKGFMHDHW-UHFFFAOYSA-N 443.551 4.228 0 50 IIAA O=C(NCCc1ccccn1)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 12307834 RSPIRFIELJNCPK-UHFFFAOYSA-N 429.564 4.140 0 50 IIAA COc1ccccc1-n1cc([C@@H]2C[C@H]3CN(Cc4ccccc4C)C(=O)[C@]34CCCN24)cn1 12706958 XZVDFZDEICRLJJ-DPPGTGKWSA-N 442.563 4.127 0 50 IIAA CCOC(=O)c1nn(CCC(F)(F)F)c2c1CN(C(=O)c1c(F)cccc1Cl)CC2 14533289 HWDQULONSAVSLJ-UHFFFAOYSA-N 447.816 4.003 0 50 IIAA COc1cccc(C(=O)N2CCC[C@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c1 15076470 ARQIZYJGCPNAPK-NRFANRHFSA-N 447.501 4.141 0 50 IIAA CCOC(=O)c1c(NC(=S)N2CCN(c3cccc(O)c3)CC2)sc(C)c1CC 17098607 RYSLWUFEGUFCOK-UHFFFAOYSA-N 433.599 4.020 0 50 IIAA O=C(c1ccccc1)[C@@H]1CCCN(Cc2c(C(=O)N3CCCCC3)nc3sccn23)C1 19225556 PPMGJXYHVKSBQZ-LJQANCHMSA-N 436.581 4.117 0 50 IIAA CCOC(=O)C(CCOCCOc1c(Cl)cc(Cl)cc1Cl)C(=O)OCC 22170665 HHALQLRZXXBRNG-UHFFFAOYSA-N 427.708 4.175 0 50 IIAA c1ccc2c(c1)CC(N1CCC(CN(Cc3nc4ccccc4[nH]3)C[C@@H]3CCCO3)CC1)C2 23339358 UJKWQZDYNYYHKD-VWLOTQADSA-N 444.623 4.423 0 50 IIAA Cc1ccc(S(=O)(=O)Nc2nc3n(n2)[C@H](c2ccccc2)C=C(c2ccccc2)N3)cc1 100634341 FPCLLDZYBDMZBB-QFIPXVFZSA-N 443.532 4.443 0 50 IIAA Cc1cccc(CN2CCN(Cc3ccc(-c4ccccc4Cl)o3)C[C@H]2CCO)n1 104532868 PXTTTZWVOFBNBM-HXUWFJFHSA-N 425.960 4.372 0 50 IIAA O=C1Cc2cc(CCCC(=O)N3CC[C@H]4[C@H](CCCN4Cc4ccccc4)C3)ccc2N1 483597239 WJMYWRGPYNJJRR-RDGATRHJSA-N 431.580 4.017 0 50 IIAA CCCOC(=O)c1cc(-c2cncnc2)ccc1NC(=O)c1ccnc(N2CC[C@H](C)C2)c1 749162967 NRSYQLMCDIZTAG-KRWDZBQOSA-N 445.523 4.204 0 50 IIAA Cc1[nH]nc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1-c1ccccc1 1306093865 GIWTZLIXJRDIFR-UHFFFAOYSA-N 438.534 4.500 0 50 IIAA Cc1cncc(CC(=O)N2CCC[C@H]([C@@H]3CCCN(C(=O)c4ccc5[nH]ccc5c4)C3)C2)c1 1875360826 MFIYZCXLVLVACF-BJKOFHAPSA-N 444.579 4.205 0 50 IIAA CCNc1cnc(-c2noc(-c3cc(C4CC4)nc4c3cnn4Cc3ccc(C)o3)n2)cn1 2325735557 YNQHAZLOJVCFLD-UHFFFAOYSA-N 442.483 4.197 0 50 IIAA CCOC(=O)c1ccc(NC(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)cc1 784560 FJQNFRMXOAWFOI-INIZCTEOSA-N 438.427 4.324 0 50 IIAA CC(C)N(Cc1nc(-c2ccccc2)no1)S(=O)(=O)c1ccc(Br)cc1 1061875 RCTYUDSNPTWIIT-UHFFFAOYSA-N 436.331 4.098 0 50 IIAA CCc1ccc(OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)c(Br)c1 1145666 RILQECVJJXDYED-UHFFFAOYSA-N 437.765 4.393 0 50 IIAA Cc1ccc(CN(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1154637 YPLZQPZDVDCTCF-UHFFFAOYSA-N 434.989 4.242 0 50 IIAA O=C(NC1CCCCCC1)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1 1165653 MHWQJKBJGQZAAE-UHFFFAOYSA-N 443.407 4.076 0 50 IIAA COc1cc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)cc(OC)c1OC 1201019 NZZPWLHOODOVDH-ZDUSSCGKSA-N 446.569 4.276 0 50 IIAA O=C(CSc1nnc(-c2cccc(F)c2)n1-c1ccccc1)NCCOc1ccccc1 2290799 QZKPLXSNDVTZQB-UHFFFAOYSA-N 448.523 4.361 0 50 IIAA Cc1ccc(CNC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 2978483 CZPVBZNLKKYZQZ-UHFFFAOYSA-N 436.577 4.432 0 50 IIAA O=C1NC(=O)[C@](CCCc2ccccc2)(C2CCN(Cc3ccc(Cl)cc3)CC2)N1 12041380 WGDZGTCUCQDNEF-DEOSSOPVSA-N 425.960 4.153 0 50 IIAA COCCc1ncc(CN2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)cn1 12302462 KJPFFEYWVGOVDS-UHFFFAOYSA-N 448.542 4.322 0 50 IIAA CCN1CCC[C@H]1CNC(=O)CCC1CCN(Cc2ccc3cc(Cl)ccc3n2)CC1 12434966 RITNWOXUNBJMTI-QHCPKHFHSA-N 443.035 4.481 0 50 IIAA CSc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(Cl)cc2)cc1 16732039 TZDBEOMQHZLIMI-RLFYNMQTSA-N 444.862 4.166 0 50 IIAA C[C@H]1C[C@@H]1CCNC(=O)c1cccnc1N1CCOc2c(Br)cccc2C1 2325825183 ICDQQQCYLVCDAF-GJZGRUSLSA-N 430.346 4.019 0 50 IIAA CCOc1c(Br)cc([C@H]2CC(=O)Nc3cc4c(cc32)OCCO4)cc1OC 816261 TXGBWTRZSLWBSP-GFCCVEGCSA-N 434.286 4.102 0 50 IIAA CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 1128391 QKFJQJPMZCGJHQ-HSZRJFAPSA-N 438.549 4.004 0 50 IIAA O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1cccnc1 1169794 PEKMVUXIDLLCPA-UHFFFAOYSA-N 436.320 4.222 0 50 IIAA COc1ccc(Cl)cc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1 1189273 RJHZNHBRNJFDGJ-UHFFFAOYSA-N 444.940 4.178 0 50 IIAA CCOC(=O)N[C@@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl 2983392 NXXQKZWDSKDXTQ-SECBINFHSA-N 449.585 4.178 0 50 IIAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)[C@H]1CCCN(C(=O)CCN2CCCO2)C1 12111819 NQVPCHIRJVSWNG-NRFANRHFSA-N 446.551 4.039 0 50 IIAA O=C(Nc1ccnn1C1CCN(Cc2cccn2-c2cccnc2)CC1)c1ccccc1 12308382 VMSOBDFBFGLGNM-UHFFFAOYSA-N 426.524 4.158 0 50 IIAA O=C(Nc1ccc(-n2cccn2)cc1)[C@@H]1CCCCN1Cc1ccccc1Cn1cccn1 12472437 KRSQZIANRNGHON-VWLOTQADSA-N 440.551 4.110 0 50 IIAA C[C@@H](CCc1ccccc1)NCc1cc(NC(=O)c2ccccn2)cc(C(=O)N(C)C)c1 14994780 LZMSEVVHKUKTGS-IBGZPJMESA-N 430.552 4.147 0 50 IIAA COc1ccc(OCC(=O)N2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)cc1 19790255 GLGDZDFMUQUVQG-UHFFFAOYSA-N 432.520 4.211 0 50 IIAA CC(C)c1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)cc1 20550320 XGVGORHYZHUIND-UHFFFAOYSA-N 431.536 4.390 0 50 IIAA COc1ccc(NC(=O)N2CCN(c3cc(C)nc(Nc4ccc(C)cc4)n3)CC2)cc1 64800427 KPGFCXYJSUEORL-UHFFFAOYSA-N 432.528 4.200 0 50 IIAA C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Cl)cc4)cc3)C(=O)[C@H]21 239309918 HXYXQUQMNOCQHZ-RFVSGWPVSA-N 437.879 4.081 0 50 IIAA CCOCCN1CCN(C[C@@H](C)C(=O)c2ccccc2NC(=O)OC(C)(C)C)C[C@@H]1CC 252550213 SHTSUYDYNQWHCN-UXHICEINSA-N 447.620 4.285 0 50 IIAA Cn1c(-c2cccc(Br)c2)cn(CC(=O)c2cccc(Br)c2)c1=N 334157507 DDWJAIOEELZEIE-UHFFFAOYSA-N 449.146 4.381 0 50 IIAA CC(=O)Nc1ccc(NC(=O)c2cnn(-c3cccc(Br)c3)c2C)cc1C 729947030 SNVVCBKQGWNGSY-UHFFFAOYSA-N 427.302 4.462 0 50 IIAA C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CCCc2ccc3c(c2)-c2ccccc2C3)C1=O 747470710 ZPTXHCVNGOWVDD-MHZLTWQESA-N 439.515 4.079 0 50 IIAA CCOc1cccc(/C=C/C(=O)N2CCN[C@@H](c3cccnc3)C2)c1OC1CCCCC1 1875252345 KXEYDDCTVNJIGQ-YAOQVBECSA-N 435.568 4.378 0 50 IIAA C[C@@H]1CN(C(=O)C23CC4CC(CC(C4)C2)C3)CC[C@H]1CN=c1[nH]nc(C(C)(C)C)s1 1875336860 OEOFZSJATQLKEQ-XBFVLMAESA-N 430.662 4.370 0 50 IIAA COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(OC)cc2)cc1 634664 ZZNPNBUHIPOYLU-UHFFFAOYSA-N 447.516 4.134 0 50 IIAA Cc1ccc(C(=O)NC(=S)Nc2ncc(Br)cc2Br)cc1 635238 YJEFQXFNNTUMQA-UHFFFAOYSA-N 429.137 4.042 0 50 IIAA C[C@H](CCc1ccccc1)NC(=O)c1ccc(NC(=O)[C@@H]2COc3ccccc3O2)cc1 781876 YTMGFGDNIFDFJG-KOSHJBKYSA-N 430.504 4.216 0 50 IIAA COC(=O)c1cccc(COC(=O)c2ccc(CS(=O)(=O)c3ccc(C)cc3)cc2)c1 1116184 SMCIIGOQGQJHFN-UHFFFAOYSA-N 438.501 4.113 0 50 IIAA Cc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)c(C)c1 1162546 OXEZTMZKLLEPEF-UHFFFAOYSA-N 426.513 4.272 0 50 IIAA CCOC(=O)c1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(C)(c4ccccc43)[C@@H]2C1=O 2967500 WUUMRXLAYWDUKN-BAWWGMJKSA-N 437.495 4.434 0 50 IIAA O=c1nc(N2CCOCC2)c(Cl)cn1-c1nc(-c2ccccc2)oc1-c1ccccc1 3102011 ZBEMRDUROJLBHN-UHFFFAOYSA-N 434.883 4.045 0 50 IIAA O=C1c2cc(I)ccc2-c2ccc(I)cc21 4552044 JDLJRWMARKAKIA-UHFFFAOYSA-N 431.998 4.107 0 50 IIAA biogenic O=C(CSc1nnc(-c2ccccc2Cl)o1)Nc1ccc(Br)cn1 9288361 PKWQVZOIMYDSGM-UHFFFAOYSA-N 425.695 4.278 0 50 IIAA O=C1CC[C@](CCC(=O)N(CC2CCC2)C[C@H]2CCCO2)(Cc2ccc(Cl)cc2)N1 12164170 ZABWOEGPHSNUQC-QPPBQGQZSA-N 432.992 4.119 0 50 IIAA O=C(CSc1nnnn1-c1ccc(OC(F)(F)Cl)cc1)Nc1ccccc1Cl 12375645 OVXNJPLGXCWBDN-UHFFFAOYSA-N 446.266 4.214 0 50 IIAA CCC(=O)N1CCN(c2ccc(NC(=O)COc3cc(C)cc(C)c3)cc2Cl)CC1 16474646 XRALQFRFQNGCPD-UHFFFAOYSA-N 429.948 4.033 0 50 IIAA COc1ccc(C(=O)[C@@H]2CCCN(C3CCN(CCc4ccccc4)CC3)C2)c(OC)c1 19229318 QORUNDRZDQDJBS-JOCHJYFZSA-N 436.596 4.306 0 50 IIAA O[C@H](COc1ccc2cc(Br)ccc2c1)CN1CCN(c2ccccc2)CC1 20325250 YGOFNQBBGPAPKB-QFIPXVFZSA-N 441.369 4.164 0 50 IIAA CCN(CCOc1ccc(Br)cc1)C(=O)c1cc(COC(C)(C)C)on1 170597941 SGJGNRIVBZFYCT-UHFFFAOYSA-N 425.323 4.293 0 50 IIAA O=C1Nc2ccc(Br)cc2[C@@]12Nc1ccccc1-c1nc(-c3ccccc3)nn12 170640361 UUAZHERCXKOESB-QFIPXVFZSA-N 444.292 4.453 0 50 IIAA CSc1ccc2c(c1)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)CCO2 2325875882 DQHGXTKSDSATTH-PKTZIBPZSA-N 446.572 4.390 0 50 IIAA CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCCCC3 755316 IUQWSUDQWHIEQN-UHFFFAOYSA-N 444.578 4.380 0 50 IIAA O=C(O)c1cccc(N[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)c1 1052991 KEWCXUVGESEIRB-HXUWFJFHSA-N 430.913 4.170 0 50 IIAA CCOC(=O)C1=C(CSc2nc3ccccc3[nH]2)NC(=O)N[C@@H]1c1cc(C)ccc1C 1422889 UWVHNEJMIIXTEY-HXUWFJFHSA-N 436.537 4.143 0 50 IIAA Cc1cccc(C(=O)Nc2ccc(I)cc2C(=O)N2CCCC2)c1 2825727 WVJFAYSOIDVWPC-UHFFFAOYSA-N 434.277 4.088 0 50 IIAA Cc1ncc(COC(=O)C(C)C)c2cc(C(=O)Nc3ccccc3C(F)(F)F)c(=O)oc12 8608588 JUGPURQHLLAOLF-UHFFFAOYSA-N 448.397 4.467 0 50 IIAA O=C(c1ccccc1)[C@H]1CCCN(C(=O)c2cc(COc3cncc(Cl)c3)on2)C1 11873328 RBSNEXNMWKGJFY-INIZCTEOSA-N 425.872 4.037 0 50 IIAA CC(C)OCCCn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1ccc(F)cc1F)C3 19800119 CDHVKRCXNSYLKC-QGZVFWFLSA-N 447.551 4.198 0 50 IIAA COc1ccc(Br)c2c1C(=O)C(Br)(Br)CCC2 25540875 IFDUYUJCDKHABV-UHFFFAOYSA-N 426.930 4.463 0 50 IIAA CCCN(Cc1cnc(S(=O)(=O)CC2CC2)n1CC1CCCCC1)C[C@@H]1CCCO1 55369189 LMEHIPFHYFCOIA-QFIPXVFZSA-N 437.650 4.038 0 50 IIAA C=CC(=O)NC[C@@H](Cc1ccccc1)[C@H]1CCCCN1C(=O)c1nc2ccccc2s1 1875383376 RDKDFRXFWRIRAQ-TZIWHRDSSA-N 433.577 4.452 0 50 IIAA COc1cc(C)c(S(=O)(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1C 2841003 DJWPGOOKPMEDAM-UHFFFAOYSA-N 429.369 4.130 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2C)c2cc(C)ccc2C)cc1 2982302 FLFDNOAUQCRYAY-UHFFFAOYSA-N 436.577 4.432 0 50 IIAA CCCCOC(=O)c1cccc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)c1 4283805 IFHXTDXDHZSKSH-UHFFFAOYSA-N 436.508 4.439 0 50 IIAA CC1=C(C)C[C@H](C(=O)Nc2cc(C(=O)OC(C)C)cc(C(=O)OC(C)C)c2)[C@@H](C(=O)O)C1 8454449 ZZAGQSGKZPKVQD-PMACEKPBSA-N 445.512 4.203 0 50 IIAA COc1cc(-c2cnc3ccccc3c2)cc2c1OCCN(C(=O)Cn1nc(C)cc1C)C2 11995477 HOYXQDRBHZPGQY-UHFFFAOYSA-N 442.519 4.145 0 50 IIAA COc1ccc(CCN2CCC[C@@H](CN(C)Cc3c(OC)cc(OC)cc3OC)C2)cc1 12053813 LGCBWDTYSGZZTR-NRFANRHFSA-N 442.600 4.108 0 50 IIAA CC(C)Cn1cc(C(=O)NCc2cccc(Cl)c2)c(=O)c(C(=O)N2CCCCCC2)c1 12099457 USLRMPXOTUREQW-UHFFFAOYSA-N 443.975 4.104 0 50 IIAA Cc1cc(C)nc(-c2cccc3c2O[C@H](CNC(=O)CCc2c[nH]c4ccccc24)C3)n1 12128795 SQHDYBOUCHSLNB-FQEVSTJZSA-N 426.520 4.294 0 50 IIAA CCn1nc(C)c(CNC(=O)CCc2nnc(-c3ccc(-c4ccccc4)cc3)o2)c1C 12716650 JVMYFXOAIABFES-UHFFFAOYSA-N 429.524 4.486 0 50 IIAA COc1cc(CNCCc2ccc(F)cc2)ccc1OC[C@@H](O)CN(C)C1CCCCC1 14965417 FFSIZODKUFCCJD-DEOSSOPVSA-N 444.591 4.171 0 50 IIAA CCCCn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1cccc(-n2cccn2)c1)C3 20232329 FLJYIEOGZASIBL-GOSISDBHSA-N 433.581 4.091 0 50 IIAA COc1c(C)cc(C(=O)[C@@H]2CCCN(Cc3c(C)n(C)n(-c4ccccc4)c3=O)C2)cc1C 20350875 HCNYAQRZYHCMDH-OAQYLSRUSA-N 447.579 4.205 0 50 IIAA CCOc1ccccc1-c1nc(CN2CCN(C(=O)c3cccc(OC)c3)CC2)c(C)o1 20453839 WRBXMMHCXLPECG-UHFFFAOYSA-N 435.524 4.015 0 50 IIAA Cc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H](C)C=CC[C@H]4C3=O)c2)cc1C 101228332 PGINAICVSKRJIB-VZPUWSDOSA-N 431.488 4.045 0 50 IIAA COc1ccc(-c2noc(CC3CCN(C(=O)Cc4ccccc4Cl)CC3)n2)cc1 169759503 BKSOKHMXRJGBJG-UHFFFAOYSA-N 425.916 4.422 0 50 IIAA CCOC(=O)[C@]12C(=O)Oc3ccc(Br)cc3[C@H]1[C@]2(C)C(=O)c1ccc(C)cc1 239275141 BFZUDWWDMZJZKM-WTOYTKOKSA-N 443.293 4.212 0 50 IIAA O=C(Nc1nnc(SCc2ccccc2)s1)[C@H]1CC(=O)N(c2ccc(F)cc2F)C1 409600287 IGIPKMBDRHMXQX-ZDUSSCGKSA-N 446.504 4.100 0 50 IIAA Cc1n[nH]cc1C(=O)NC[C@@H](NC(=O)c1cncc2ccccc12)c1ccc2ccccc2c1 1875361651 XZEFHCHNEWWCSP-RUZDIDTESA-N 449.514 4.321 0 50 IIAA Cc1cnc(F)c(C(=O)N[C@@H](CNC(=O)c2cocc2C)c2ccc3ccccc3c2)c1 1875389675 XXLMREDARGMKAS-QFIPXVFZSA-N 431.467 4.485 0 50 IIAA C[C@H](c1ccc(Br)cc1)N1CCN(Cc2cnc(-c3ncccn3)s2)CC1 2325720199 WRDAGDPOOVLHKZ-OAHLLOKOSA-N 444.402 4.241 0 50 IIAA CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(Br)ccc1OCc1ccccc1 1118739 URGCNARHPINTAC-IBGZPJMESA-N 445.313 4.219 0 50 IIAA COc1cccc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)c1OC(C)C 1143666 NTFYCRGLBOLPEE-GZTJUZNOSA-N 445.313 4.338 0 50 IIAA Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)c1C 2879289 YMLXRTZVUWYWRB-UHFFFAOYSA-N 436.961 4.149 0 50 IIAA COc1ccc(/C=C(\NC(=O)c2ccc(Cl)cc2)C(=O)NCc2ccco2)cc1OC 2967927 HBPOAHDMQOIWNN-UNOMPAQXSA-N 440.883 4.038 0 50 IIAA COc1ccc(NC(=O)CCC2CCN(C(=O)Cc3ccccc3F)CC2)c(OC)c1 11716209 PFEWXSAFCSQTPE-UHFFFAOYSA-N 428.504 4.043 0 50 IIAA CCN1CCC[C@@H]1CNC(=O)CCC1CCN(Cc2c(OC)ccc3ccccc23)CC1 11958436 RHJVIXBWPAVMSI-HSZRJFAPSA-N 437.628 4.441 0 50 IIAA Cc1ccsc1C(=O)N1CCC(Oc2cccc(CN(C)Cc3ccon3)c2)CC1 12097850 BTJCGKBNAXXNGA-UHFFFAOYSA-N 425.554 4.360 0 50 IIAA CCOC(=O)C1(C[C@@H]2CCCCO2)CCN(Cc2cc(F)ccc2-n2cccn2)CC1 12749954 LCEZHSAFZVIPCZ-NRFANRHFSA-N 429.536 4.116 0 50 IIAA O=C1CCCc2occ(C(=O)N(CC3CCN(C4CCCC4)CC3)C[C@@H]3CCCO3)c21 14976284 CGKVWVNDOXPIDK-FQEVSTJZSA-N 428.573 4.074 0 50 IIAA O=C1CC[C@](CCC(=O)N2CCC[C@@H](c3ccccc3)CC2)(Cc2ccc3c(c2)OCO3)N1 15000937 BIWIFIQCWDVQJL-AMGIVPHBSA-N 448.563 4.183 0 50 IIAA O=C(NCCc1c[nH]c2ccccc12)[C@H]1CC12CCN(Cc1ccc3nsnc3c1)CC2 15001397 JCVYLBKVTZFMEE-HXUWFJFHSA-N 445.592 4.134 0 50 IIAA O=c1c2c3c(sc2ncn1Cc1ccccc1)C[C@@H](NCc1ccc(F)cc1F)CC3 15006500 ACSWUDZIHWWTGI-SFHVURJKSA-N 437.515 4.432 0 50 IIAA Cc1cc(=O)c(C(=O)N2CCC[C@H](C)C2)c(CCc2ccccc2)n1Cc1ccncc1 15072716 QRHYOKPOWYNICO-FQEVSTJZSA-N 429.564 4.257 0 50 IIAA O=C(Nc1ccc(Br)cc1)c1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 17988046 ZNQXZTWGLYOZBG-ROUUACIJSA-N 427.298 4.381 0 50 IIAA Clc1cccc(CN2CCC[C@@H](c3nc4c5cnn(-c6ccccc6)c5ncn4n3)C2)c1 19639469 VEGZBUVEJPFQCJ-GOSISDBHSA-N 443.942 4.496 0 50 IIAA O=C(CN1Cc2ccccc2O[C@@H](c2ccccc2)C1)NCc1c[nH]nc1-c1ccccc1 43056841 QHTNDVYCUBMJSZ-RUZDIDTESA-N 438.531 4.329 0 50 IIAA CCO[C@@H](CNC(=O)[C@H](CCSC)NC(=O)c1ccccc1Cl)c1ccccc1 170615156 HFGOJHAFDMKNOF-PMACEKPBSA-N 434.989 4.086 0 50 IIAA Cc1csc(SCc2c(C(=O)N3CC[S@@](=O)C[C@H](C)C3)oc3ccccc23)n1 225461094 IDCWWDYPNSRRKU-DBDZUICISA-N 434.608 4.331 0 50 IIAA CCOc1cc(-c2noc(-c3cc4n(n3)C[C@H](c3ccc(F)cc3)OC4)n2)ccc1OC 263617835 PYRBXFMRMIAFQI-OAQYLSRUSA-N 436.443 4.418 0 50 IIAA CC[C@H]1Oc2cc([C@@H](C)NC(=O)CCc3ncc(-c4ccccc4F)o3)ccc2NC1=O 465363975 IQCQPOWPGIKDJP-AUUYWEPGSA-N 437.471 4.400 0 50 IIAA CC(=O)N1C[C@@H](C(=O)Nc2ccc(-c3nc4cc(F)ccc4[nH]3)cc2)Oc2ccccc21 729957863 XETAEKZLKOKASK-QFIPXVFZSA-N 430.439 4.122 0 50 IIAA Cn1c(CCNC(=O)CC2(CN3Cc4ccccc4C3=O)CCCCC2)nc2ccccc21 1772500915 NXQHSRCAYQKVMU-UHFFFAOYSA-N 444.579 4.229 0 50 IIAA Cc1[nH]nc(C(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3CC2)c1Cl 1857707798 ZVZWMQMFWVCKOA-LJQANCHMSA-N 430.980 4.084 0 50 IIAA Cc1cncc(CC(=O)N2CCC[C@H]([C@@H]3CCN(C(=O)c4ccc5ccccc5c4)C3)C2)c1 2325817974 KXYCXZOFAUEVDT-IZZNHLLZSA-N 441.575 4.487 0 50 IIAA C[C@@H]1CCCC[C@H]1CC(=O)N=[S@@](C)(=O)C1CCN(C(=O)c2scnc2Cl)CC1 2332238747 JTNMRUADOPBYKJ-VSGRFQRGSA-N 446.038 4.242 0 50 IIAA CC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(C(C)=O)cc3)c2)cc1 754855 DGPJSMZISWRXMR-UHFFFAOYSA-N 436.489 4.145 0 50 IIAA COc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1157924 GAUVAJIJRNFNQA-UHFFFAOYSA-N 436.961 4.311 0 50 IIAA COC(=O)c1cc(S(=O)(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)ccc1Cl 1196269 VNGUZODNOCPWLQ-UHFFFAOYSA-N 444.896 4.180 0 50 IIAA COc1ccccc1NC(=O)N1CCN(c2cc(C)nc(Nc3ccc(C)cc3)n2)CC1 64800261 BGBJLJFEAKBRGP-UHFFFAOYSA-N 432.528 4.200 0 50 IIAA CCOC(=O)C1=C(CSc2nc3ccccc3[nH]2)NC(=O)N[C@H]1c1cc(C)ccc1C 1422888 UWVHNEJMIIXTEY-FQEVSTJZSA-N 436.537 4.143 0 50 IIAA Cc1ccccc1S(=O)(=O)N1N=C(c2ccccc2)C[C@@H]1c1ccc2nccnc2c1 241326098 LZGKMXZREOJRAX-HSZRJFAPSA-N 428.517 4.478 0 50 IIAA CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C[C@H](C)C(=O)O 1248379378 KEXUXKNARJSTMZ-SVMVAKDDSA-N 425.525 4.081 0 50 IIAA Cc1nn(C)c(C)c1[C@@H](C)N(C)Cc1cc2ccc(F)cc2n(Cc2ccncc2)c1=O 299778588 QNBFCKGEDVOHHG-QGZVFWFLSA-N 433.531 4.127 0 50 IIAA CCO[C@@H](CNC(=O)[C@@H](CCSC)NC(=O)c1ccccc1Cl)c1ccccc1 170615154 HFGOJHAFDMKNOF-UXHICEINSA-N 434.989 4.086 0 50 IIAA CC[C@@H](Oc1ccccc1F)C(=O)Nc1ccn([C@H]2CCN(C(=O)OC(C)(C)C)C2)n1 170611540 VGGUARSXOYETDA-DOTOQJQBSA-N 432.496 4.000 0 50 IIAA Cc1cc2c(c(-c3cnccn3)c1)O[C@@H](CNC(=O)c1ccc(CN3CCCCC3)cc1)C2 11783278 JUIDIILZQZNQLG-HSZRJFAPSA-N 442.563 4.171 0 50 IIAA CCOC(=O)[C@]1(Cc2ccccc2)CCCN(Cc2ccc(OC)c(OC)c2OC)C1 11873628 QBBIXMHAVMXFJV-VWLOTQADSA-N 427.541 4.100 0 50 IIAA O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@H](NCCc1ccncc1)CC3 11913451 DILSGBKJWALECO-OAQYLSRUSA-N 444.604 4.175 0 50 IIAA COc1cccc(CNC(=O)CC[C@H]2CCCN(C(=O)CSc3ccccc3)C2)c1 12074404 PNXWBVRPCSEUOB-LJQANCHMSA-N 426.582 4.123 0 50 IIAA Cc1nc2cc(OCc3cc(C(=O)N(C)CCc4nc5ccccc5[nH]4)no3)ccc2s1 12300468 YYEMRIZJXVCJJC-UHFFFAOYSA-N 447.520 4.363 0 50 IIAA COCCNC(=O)c1ccc(OC)cc1OC1CCN(C[C@@H](C)CCC=C(C)C)CC1 12465463 VPPCWDRALORBEZ-FQEVSTJZSA-N 432.605 4.297 0 50 IIAA O=C1CC[C@](CCC(=O)N2CCCC[C@H]2c2nc3ccccc3[nH]2)(Cc2cccs2)N1 14992493 PKTJXEJZEDXEMH-RDPSFJRHSA-N 436.581 4.350 0 50 IIAA O=C(NCc1ccco1)/C(=C\c1ccccc1)NC(=O)c1ccc(Br)cc1 15767411 JWWIUUUKXQATBP-CPNJWEJPSA-N 425.282 4.129 0 50 IIAA COc1cccc([C@@H]2Cn3nnc(-c4nc(-c5cccc(C(F)(F)F)c5)no4)c3CO2)c1 169758463 OIORYVYYZWPXFG-KRWDZBQOSA-N 443.385 4.294 0 50 IIAA Cc1nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)cc(C(F)(F)F)n1 169772571 FBFLXNIJMBZAIV-UHFFFAOYSA-N 446.395 4.355 0 50 IIAA COC(=O)COc1ccc(CN2C[C@H](C(C)(C)C)O[C@H](c3ccccc3)C2)cc1OC 1875250182 DQBNMWXMIROJOP-XZOQPEGZSA-N 427.541 4.235 0 50 IIAA O=C(Nc1ccc(Cc2nc(C3CC3)no2)cc1)c1cnc2ccc(Br)cn12 1875352312 BFOQSXRFCRPKJO-UHFFFAOYSA-N 438.285 4.200 0 50 IIAA C[C@H]1CN(C(=O)C23CC4CC(CC(C4)C2)C3)CC[C@H]1CN=c1[nH]nc(C(C)(C)C)s1 1875336858 OEOFZSJATQLKEQ-IHHSBJLRSA-N 430.662 4.370 0 50 IIAA COC(=O)c1ccc([C@@H]2[C@@H](Oc3ccc(OC)cc3)C(=O)N2CCc2ccc(F)cc2)cc1 1441256 AQXBQGYAFTXKCN-DNQXCXABSA-N 449.478 4.195 0 50 IIAA Cc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)NCc2ccc3c(c2)OCO3)cc1C 2152623 PKRVYQHDYRLGPP-UDWIEESQSA-N 434.517 4.181 0 50 IIAA CCOc1ccc(C(=O)Nc2sc3c(c2C(=O)NC[C@H]2CCCO2)CCCC3)cc1 908255 TXOLFLCPXRFMAI-QGZVFWFLSA-N 428.554 4.187 0 50 IIAA COc1ccc(OC)c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)c1 1059514 MLFMSYSBXWUXJW-UHFFFAOYSA-N 440.521 4.374 0 50 IIAA CSc1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1 1132068 KEHASAJLUKZMKM-UHFFFAOYSA-N 430.526 4.382 0 50 IIAA CCN(CC)C(=O)C1CCN(c2cccc3c2C(=O)N(C2CCCCCCC2)C3=O)CC1 11790706 COXSAWXJNWPYEG-UHFFFAOYSA-N 439.600 4.480 0 50 IIAA Cc1cc(C(=O)N(Cc2cccc(OCCc3ccsc3)c2)C[C@H]2CCCO2)n(C)n1 11881108 GAUHPXGAKLNRTQ-JOCHJYFZSA-N 439.581 4.233 0 50 IIAA C[C@H](Sc1nnc(-c2cccc(NC(=O)c3cccc4ccccc34)c2)n1C)C(=O)O 12381047 YYTMLXVVWBEKNP-AWEZNQCLSA-N 432.505 4.453 0 50 IIAA O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](CCc3ccccc3)N2C(=O)CN1Cc1ccco1 16042309 PTDDFBWIBIEQFY-DNQXCXABSA-N 439.515 4.231 0 50 IIAA biogenic Cc1nccn1-c1ccc(CNc2ccc(F)cc2S(=O)(=O)C(F)(F)F)cc1F 170618552 XTQPCMLYFMHUPG-UHFFFAOYSA-N 431.386 4.365 0 50 IIAA COc1cc(C(=O)N2CCO[C@@H](c3cc(F)c(Cl)cc3Cl)C2)cc(OC)c1OC 170622648 ACEHGULTERZPCN-GOSISDBHSA-N 444.286 4.372 0 50 IIAA COc1cc(C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@]3(C)C[C@@H](O)[C@@H]2C(C)C)cc(OC)c1OC 254485296 PIQUYFLQHCNSEL-CDHRTYLYSA-N 448.556 4.159 0 50 IIAA Cc1ccc(O)c(C2=C/C(=C(/O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)N=N2)c1 334158146 TUEPIRKMQRHYPO-SDXDJHTJSA-N 428.495 4.360 0 50 IIAA COC(=O)c1ccccc1CC(=O)N[C@@H](c1ccc(F)c(F)c1)C(C)(C)N1CCCC1 486579685 ZEVGINNCFZGQPU-QFIPXVFZSA-N 430.495 4.026 0 50 IIAA CCc1ccc(CN2C[C@@H](C(=O)Nc3ccc(Oc4cccc(OC)c4)nc3)CC2=O)cc1 823517615 QITYODDLMRVNQK-FQEVSTJZSA-N 445.519 4.432 0 50 IIAA O=C(NC[C@H](c1cccs1)N1CCOCC1)c1cc(-c2ccc3ccccc3c2)on1 1775975697 KGOWAAYOJYEKCZ-OAQYLSRUSA-N 433.533 4.360 0 50 IIAA Cn1cncc1C(=O)N1CCC2(CC1)OCCc1cc(-c3cccc(F)c3F)sc12 1857700091 MIUHQNRFDYSXOJ-UHFFFAOYSA-N 429.492 4.131 0 50 IIAA CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1CC[C@@H]2NC(=O)c1cc(C2CC2)nc(C(F)(F)F)c1 1875329630 APBKEUFHEBADJD-OAGGEKHMSA-N 439.478 4.496 0 50 IIAA O=C(c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Br)N1CCCCC1 707199 KZQKGTMCIHZZJZ-UHFFFAOYSA-N 443.223 4.397 0 50 IIAA NC(=O)CSc1nc2scc(-c3ccccc3Cl)c2c(=O)n1-c1ccccc1 937459 ZZYXEOMILDPLCM-UHFFFAOYSA-N 427.938 4.345 0 50 IIAA CC(C)OC(=O)C(O)(c1ccc(Br)cc1)c1ccc(Br)cc1 2017393 FOANIXZHAMJWOI-UHFFFAOYSA-N 428.120 4.399 0 50 IIAA in-vitro O=C(Nc1ccc(I)cc1)c1ccc(Cn2cc(Cl)cn2)cc1 2763612 RBJLEPMJTWHCAX-UHFFFAOYSA-N 437.668 4.442 0 50 IIAA Cc1cc(NC(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)ccc1Br 2980857 KOEKMBVQPOVKJG-UHFFFAOYSA-N 447.354 4.315 0 50 IIAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(Cc3cccc(F)c3F)CC2)c1 11879332 XQRXCPFAHXFYFO-UHFFFAOYSA-N 430.495 4.253 0 50 IIAA Cc1ccccc1-c1cccc(CN2CCC3(CC[C@H](CNC(=O)[C@H]4CCCO4)O3)CC2)c1 11995791 XNZSWRMZHGZAHD-AOYPEHQESA-N 448.607 4.471 0 50 IIAA Cc1nn(C)cc1[C@H](C)NCc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn12 12300865 FMBPQRZSJBQFTJ-INIZCTEOSA-N 442.995 4.287 0 50 IIAA O=C1C[C@H](N2CCC(c3nc4ccccc4[nH]3)CC2)C(=O)N1c1ccc(C(F)(F)F)cc1 12360094 SOAVQXHGWHDQAZ-IBGZPJMESA-N 442.441 4.093 0 50 IIAA Cc1nonc1C(=O)N(Cc1ccncc1)Cc1ccc(OCc2cccc(F)c2)cc1 14999821 AHJNDKDQPXHRJF-UHFFFAOYSA-N 432.455 4.334 0 50 IIAA Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2ccccc2OC(F)F)c2c(C)nn(C)c2n1 20606316 KCLMWKCLJLSLAE-UHFFFAOYSA-N 440.454 4.148 0 50 IIAA C[C@H](NC(=O)c1ccc(CN(C)CCc2ccccn2)[nH]c1=O)c1cccc2ccccc12 20780310 HSZHEIWMPPXJCA-IBGZPJMESA-N 440.547 4.089 0 50 IIAA COc1cc2cc(C(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)n(C)c2c(OC)c1OC 30819270 JYHVYOHMNZRSCL-UHFFFAOYSA-N 448.523 4.100 0 50 IIAA COc1ccc(CCN(Cc2ccccc2)C[C@@H](O)COc2cccc(C)c2)cc1OC 34077531 RWAPDDZKWZBSNX-XMMPIXPASA-N 435.564 4.497 0 50 IIAA Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc3[nH]ncc23)CC1 43204100 FYXRSVDHGLUMHB-UHFFFAOYSA-N 445.424 4.295 0 50 IIAA investigational O=C1N(Cc2ccc(C(F)(F)F)o2)c2ccccc2[C@]12COc1cc3c(cc12)OCO3 113473392 NEBUOXBYNAHKFV-NRFANRHFSA-N 429.350 4.252 0 50 IIAA investigational C[C@@H]1C[C@H]1C(=O)Nc1ccc(C(=O)N(C)C2C[C@@H]3CC[C@H](C2)N3C(=O)OC(C)(C)C)cc1 242047930 VRIUPVAZXAIFQG-MUUICVMPSA-N 441.572 4.284 0 50 IIAA Cc1nc(-c2cccc(C(F)(F)F)c2)[nH]c1C(=O)OCCOc1cncc(Cl)n1 2325722022 JLECWRYBHGFMNQ-UHFFFAOYSA-N 426.782 4.083 0 50 IIAA O=C(Cc1cccnc1)N1CCC[C@H]([C@H]2CCN(C(=O)c3ccc4ccccc4c3)C2)C1 2325817999 NXYUWBADVMOOHY-DQEYMECFSA-N 427.548 4.178 0 50 IIAA COc1ccc(N(CC(=O)Nc2ccccc2C)S(=O)(=O)c2ccccc2)cc1Cl 652442 IDLABCVTYJZJQO-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA O=C(CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1)NCc1ccco1 707617 GYJGILKNZODAEB-UHFFFAOYSA-N 443.532 4.224 0 50 IIAA O=C(Cn1cc(C(=O)c2ccccc2F)c2ccccc21)NCc1ccc2c(c1)OCO2 817629 UVHFPRRBBHMLTO-UHFFFAOYSA-N 430.435 4.057 0 50 IIAA COc1ccc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(Cl)cc2Cl)c(OC)c1 1157068 TXOPOFOXKXZGEB-GOSISDBHSA-N 436.295 4.277 0 50 IIAA CCOC(=O)c1c(NC(=O)CCSc2nnc(C)s2)sc2c1CC[C@H](C)C2 2833649 ZBEIHAPVLYQKAB-JTQLQIEISA-N 425.601 4.330 0 50 IIAA CN(C)CCCNc1oc(-c2ccccc2Cl)nc1S(=O)(=O)c1ccc(F)cc1 2866658 ZHSXNWKLLXOUNW-UHFFFAOYSA-N 437.924 4.331 0 50 IIAA Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCN(c3ccccc3)CC2)ccc1C 2890561 TUOWMNFPSCKCJV-UHFFFAOYSA-N 449.576 4.067 0 50 IIAA COC(=O)C1=CN(CC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1cccs1 4451490 KUDVVTVTHSVYOY-UHFFFAOYSA-N 427.566 4.478 0 50 IIAA COC(=O)c1ccccc1C(=O)N1CCC[C@@H](CCC(=O)Nc2ccc(F)cc2C)C1 11932674 WEAZUXYBEVNMAP-KRWDZBQOSA-N 426.488 4.192 0 50 IIAA CCN1CCC[C@@H]1CNC(=O)CCC1CCN(Cc2ccc3cc(Cl)ccc3n2)CC1 12434965 RITNWOXUNBJMTI-HSZRJFAPSA-N 443.035 4.481 0 50 IIAA Cc1ccsc1CN1CCC[C@H](CCC(=O)N2CCN(Cc3ccccc3)CC2)C1 12707013 VEJYBVZVULSUJB-HSZRJFAPSA-N 425.642 4.393 0 50 IIAA O=S(=O)(c1cccc2ccccc12)n1ccc2ccc(N3CCN4CCC[C@@H]4C3)cc21 13645866 XNELKPKYCQGGFW-JOCHJYFZSA-N 431.561 4.316 0 50 IIAA in-vitro CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCc1nc3ccccc3s1)C2 14533154 MZKMWNBLXHLYCD-QGZVFWFLSA-N 437.613 4.176 0 50 IIAA CN1C(=O)N(CCCc2ccncc2)C(=O)C12CCN(Cc1cc3ccccc3s1)CC2 14748145 KNFRJFMIFIRVSH-UHFFFAOYSA-N 448.592 4.158 0 50 IIAA COc1cccc(C(=O)NC[C@H]2Cc3cc(-c4ccnc(SC)n4)cc(Cl)c3O2)c1 14990165 BLNHYZOFWHRRRQ-QGZVFWFLSA-N 441.940 4.261 0 50 IIAA O=C(Nc1ccc(Oc2ccccc2)nc1)C1CCN(C2CSCCSC2)CC1 15070117 SLZMMUAHJGVWRN-UHFFFAOYSA-N 429.611 4.373 0 50 IIAA COc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)CCn1nc(C)cc1C)C2 20271588 APDSYODPNRHZOO-UHFFFAOYSA-N 425.554 4.357 0 50 IIAA CCn1nccc1CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 20614285 STHCMADFXXTXJG-UHFFFAOYSA-N 434.359 4.057 0 50 IIAA O=C(CSC(=S)N1CCSCC1)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1 38216761 FTMRHYYQCLKPLU-HXUWFJFHSA-N 441.647 4.431 0 50 IIAA O=C(Cc1ccccc1Br)N[C@@H]1CCCN(c2cc(-c3ccccc3)n[nH]2)C1 169753306 ZYHBYRJPUXCHMM-GOSISDBHSA-N 439.357 4.167 0 50 IIAA COc1cc(S(=O)(=O)Oc2ccc(Cl)c3cccnc23)ccc1Br 170615049 ZKXYSOSCFOCHES-UHFFFAOYSA-N 428.691 4.427 0 50 IIAA O=C(c1ccc(-n2cnc3ccccc32)cc1)N1CCC(CO)(Cc2ccccc2)CC1 225529635 YUZBNYFJDCBDIQ-UHFFFAOYSA-N 425.532 4.483 0 50 IIAA O=S(=O)(NC1(c2nc(-c3cccnc3)no2)CCCCC1)c1ccc(F)c(Cl)c1 263618061 RBPSXJPVQBTPGD-UHFFFAOYSA-N 436.896 4.062 0 50 IIAA CC(C)(C)OC(=O)C1=NO[C@@H](C(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)C1 2325820376 RHZZPCQSCZSVHD-MRXNPFEDSA-N 427.328 4.061 0 50 IIAA CC(C)(C)OC(=O)NCc1cncc(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)c1 2325822948 XWUZLDZSCNQBCK-UHFFFAOYSA-N 445.947 4.443 0 50 IIAA CN(CC(=O)Nc1ccccc1Sc1ccccc1)S(=O)(=O)c1ccc(F)cc1 667554 QAYINZNNWQZREC-UHFFFAOYSA-N 430.526 4.236 0 50 IIAA CCOC(=O)c1ccc(NC(=O)c2cc(I)ccc2Cl)cc1 1186935 UZSMARFFFWGNDW-UHFFFAOYSA-N 429.641 4.374 0 50 IIAA COc1ccc(N(CC(=O)Nc2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 2979148 QJQSXQZERDATIO-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA CCOc1cccc(-c2cc(C(=O)N3N=C(C)C[C@@]3(O)C(F)F)c3ccccc3n2)c1 4199781 WDFYURJKPREQQR-HSZRJFAPSA-N 425.435 4.476 0 50 IIAA CS(=O)(=O)c1ncc(CN2CCC[C@@H]2c2ccc(F)cc2)n1CCCc1ccccc1 11663540 KHLWKVKMWOSTNV-HSZRJFAPSA-N 441.572 4.396 0 50 IIAA COc1ccc(CNCC2(c3ccccc3)CCCC2)cc1OC[C@@H](O)CN(C)C(C)C 11814736 HIRFARHNKJCOMY-DEOSSOPVSA-N 440.628 4.377 0 50 IIAA Cc1ccc(CCC(=O)N(CCN(C)C)Cc2cc3cccc(C)c3nc2N(C)C)cc1 12164896 AMBNOASVIZJXHO-UHFFFAOYSA-N 432.612 4.441 0 50 IIAA O=C(C1CC1)N1CCC(Oc2ccc(C(=O)N3CCCC[C@H]3c3nccs3)cc2)CC1 12591955 IOJFYVKMAKDDFV-NRFANRHFSA-N 439.581 4.290 0 50 IIAA NC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O 17103066 NXZGRUAULRAGJW-VXGBXAGGSA-N 439.320 4.426 0 50 IIAA CCCC[C@H](CC)CN(CN1C(=O)c2ccccc2C1=O)CN1C(=O)c2ccccc2C1=O 19335780 CLSLQBRSBIUFTI-SFHVURJKSA-N 447.535 4.012 0 50 IIAA COc1ccc(CN2CCN(Cc3c[nH]nc3-c3cc(C)ccc3C)C[C@@H]2CCO)cc1C 19788086 ZRLBYEBJYLBWIF-DEOSSOPVSA-N 448.611 4.079 0 50 IIAA Cc1cc(NCCN2CCOCC2)n2nc(C(F)(F)F)c(-c3ccccc3Cl)c2n1 23118914 QXOBFHOYXAZZIK-UHFFFAOYSA-N 439.869 4.121 0 50 IIAA COC(=O)c1ccccc1NC(=O)NCC1(c2cc(Cl)ccc2OC)CCOCC1 252508773 XTCXITVXQVBMMS-UHFFFAOYSA-N 432.904 4.005 0 50 IIAA C[C@H]1c2c(F)cccc2CCN1C(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1 737964524 NCTZEHSIXVULQY-HNNXBMFYSA-N 449.507 4.146 0 50 IIAA Cc1cc(-c2ccc(S(=O)(=O)N3CCC[C@H]3c3ccc(CN(C)C)cc3)s2)on1 952973978 ABDVOGKUSQDHIP-SFHVURJKSA-N 431.583 4.299 0 50 IIAA O=C(NC1CCN(c2ccncc2)CC1)N[C@@H](c1c[nH]c2cccc(F)c12)C(F)(F)F 1466932249 MLHZCWGDEAMGFD-IBGZPJMESA-N 435.425 4.274 0 50 IIAA O=C(N=c1[nH]ccn(C2CC2)c1=O)c1cn(-c2ccccc2)nc1-c1cccc2ccccc12 1875257785 MDIQCUMYKSVGER-UHFFFAOYSA-N 447.498 4.258 0 50 IIAA Cc1noc(C)c1[C@@H](C)c1nc(-c2cccc(S(C)(=O)=O)c2)nn1CCC(F)(F)F 1875348297 MMUQHSIZXTVPNW-LLVKDONJSA-N 442.463 4.058 0 50 IIAA Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3F)oc2N2C[C@H](C)O[C@@H](C)C2)cc1 1052960 WNTDXSPXONUVMD-HOTGVXAUSA-N 430.501 4.236 0 50 IIAA CCCCCOC(=O)c1ccc2c(c1)C(=O)N(CNc1ccc(Br)cc1)C2=O 3109392 RAKAVOKALOBYCE-UHFFFAOYSA-N 445.313 4.462 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2cc(Cl)ccc2C)cc1 6348663 NFDWXCHKUTXJDG-UHFFFAOYSA-N 429.929 4.186 0 50 IIAA CC(C)Cc1ccc(CN2CCC[C@H](NC(=O)c3ccc(N4CCN(C)CC4)cc3)C2)cc1 11820760 XDPUMBYARJIMNY-SANMLTNESA-N 448.655 4.031 0 50 IIAA COCCNC(=O)c1ccc(OC)cc1OC1CCN(Cc2ccc(C(C)C)cc2)CC1 11842824 QUQIIEROAQJUMD-UHFFFAOYSA-N 440.584 4.238 0 50 IIAA Cc1onc(-c2ccccc2)c1C(=O)NC[C@@H]1Cc2cc(-c3cncnc3)cc(Cl)c2O1 11872832 WQXSHWFFIFVZQD-IBGZPJMESA-N 446.894 4.494 0 50 IIAA Cc1cnc(-n2ncc(C(=O)N[C@H](C)CCCC(C)(C)O)c2C)nc1-c1cccs1 12047673 XELKIIBNTBJITB-OAHLLOKOSA-N 427.574 4.067 0 50 IIAA O=C(CSC1=N/C(=C/c2ccco2)C(=O)N1c1ccccc1)Nc1ccc(Cl)cn1 15303833 VJSAOIWHILRHBB-GZTJUZNOSA-N 438.896 4.444 0 50 IIAA C[C@@H]1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)[C@H]2Cc3cc(Cl)ccc3O2)c1 242155966 WUTQVQAYZPSBJV-SPLOXXLWSA-N 445.922 4.234 0 50 IIAA Cc1cc(C[C@H](C)NC(=O)c2cc(COc3ccccc3F)on2)n(-c2ccccc2)n1 466526192 CHQFWSYKRXMFNL-INIZCTEOSA-N 434.471 4.248 0 50 IIAA CC(=O)c1cccc(NC(=O)[C@H](NCc2cc3ccccc3n(C)c2=O)c2ccccc2)c1 1875263641 ABGSZIZHSLTUAD-RUZDIDTESA-N 439.515 4.211 0 50 IIAA O=C1C[C@@]2(CCN(c3nc(-c4cccnc4)nc4scc(-c5ccccc5)c34)C2)CN1 1875264065 GYVPZEFRAFBRBP-DEOSSOPVSA-N 427.533 4.137 0 50 IIAA CCN(CC)C(=O)[C@H]1CCCN(c2ncnc3c2sc(=S)n3-c2ccccc2)C1 780295 YHKYAEHHPPCYFQ-HNNXBMFYSA-N 427.599 4.296 0 50 IIAA O=C(NC1CCCCC1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 1069808 UNEXBJQURORPOU-KSSFIOAISA-N 436.434 4.335 0 50 IIAA O=C(N/C(=C/c1cccc(Oc2ccccc2)c1)C(=O)N1CCOCC1)c1ccccc1 1787110 OBJBNRRRVFHJDE-LYBHJNIJSA-N 428.488 4.109 0 50 IIAA CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4ccc(Br)o4)c3)nn12 2884574 JFCOSHVPGZNZAW-UHFFFAOYSA-N 432.303 4.331 0 50 IIAA COc1ccc(CN(Cc2cccnc2)C(=O)c2cccc(N3CCCC3=O)c2)cc1OC 11786707 ITCCBPYEFZAXBM-UHFFFAOYSA-N 445.519 4.068 0 50 IIAA O=C(c1ccc(Cl)cc1OC1CCN(CCCn2cccn2)CC1)N1CCCCC1 12589933 QQWPDIFNTGWXHZ-UHFFFAOYSA-N 430.980 4.096 0 50 IIAA CCn1nc(C(=O)N(C)Cc2ccco2)c2c1CC[C@@H](N1CC=C(c3ccccc3)CC1)C2 14540907 RPZNBAQNPNXOCX-JOCHJYFZSA-N 444.579 4.415 0 50 IIAA Cc1cc(F)ccc1N1CCC(N2CCC[C@@H](N3CCN(c4ccccc4)CC3)C2)CC1 19219982 LTOWNUVFTTWBPT-AREMUKBSSA-N 436.619 4.390 0 50 IIAA Cc1nn(C)c(Cl)c1CN(CCN1CCCCC1)C[C@@H]1CCCN(C2CCCC2)C1 19760201 MSUFHCGMVMMMSV-NRFANRHFSA-N 436.088 4.324 0 50 IIAA Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3cccc(CN4CCOCC4)c3)cc12 20616114 IHPXBHFWEXYBLX-UHFFFAOYSA-N 432.549 4.480 0 50 IIAA CNC(=O)[C@@H]1C[C@H](NCc2ccc(-c3ccccc3)cc2)CN1Cc1cccc(Cl)c1 32537433 NZMZYRRIIANQDW-DQEYMECFSA-N 433.983 4.486 0 50 IIAA CCN(C)[C@H](C(=O)NCc1cccc(-c2nc(-c3ccncc3)no2)c1)c1ccccc1 170610179 NYIJNUAIJUBLTQ-QFIPXVFZSA-N 427.508 4.108 0 50 IIAA O=C(NCc1nccn1-c1ccccc1)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O 170617857 HQTXMORKRFZNHY-UHFFFAOYSA-N 436.874 4.245 0 50 IIAA CC(C)(C)OC(=O)NCCC[C@H](NC(=O)Cn1cnc(-c2ccccc2)n1)c1ccccc1 253429229 QWTCNFVYJBGBIS-NRFANRHFSA-N 449.555 4.108 0 50 IIAA Cc1cnc(-n2ncc(C(=O)N(C)[C@@H](C)c3ccon3)c2C2CC2)nc1-c1cccs1 299795684 LWCUVSAZYZLZGC-AWEZNQCLSA-N 434.525 4.398 0 50 IIAA O=C(N[C@H](CO)c1ccccc1)c1ccccc1Cn1cc(-c2cccc3ncccc23)nn1 2325862422 TTXMNBVTXYMCHW-AREMUKBSSA-N 449.514 4.005 0 50 IIAA CC1=C(C(=O)Nc2ccc(F)c(F)c2)[C@@H](c2ccccc2Br)NC(=S)N1 1162472 FRILGEYCKVDRAV-MRXNPFEDSA-N 438.297 4.159 0 50 IIAA Cc1ccc(OCC(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3C)c2)cc1 1176566 ALZLBWTXIRZQHO-UHFFFAOYSA-N 433.533 4.448 0 50 IIAA CCOc1ccc(CN2CCC(n3nccc3NC(=O)[C@@H](OC)c3ccccc3)CC2)cc1 11816562 FZHOTNKZLXDMNJ-VWLOTQADSA-N 448.567 4.445 0 50 IIAA CN(C)CCOc1ccc(CN2CCC[C@@H](CCC(=O)Nc3ccccc3F)C2)cc1 12704064 LEIKMUSFWZTZCV-FQEVSTJZSA-N 427.564 4.397 0 50 IIAA O=C1CCCc2c1cc(C(=O)Nc1ccc(Cl)cn1)c(=O)n2-c1ccc(Cl)cc1 13479795 BTOHMECLVGNWJM-UHFFFAOYSA-N 428.275 4.311 0 50 IIAA CN(C)C(=O)c1cn(CC2CCCCC2)cc(C(=O)NCc2cccc3ccccc23)c1=O 20271264 NVTPXWRAARRNJZ-UHFFFAOYSA-N 445.563 4.214 0 50 IIAA COc1ccc(NC(=O)c2cn(C)nc2C(=O)Nc2ccc(OC)c(Cl)c2)cc1Cl 20616702 RTPWJNYEYVNVBQ-UHFFFAOYSA-N 449.294 4.249 0 50 IIAA CCOC(=O)c1c(CC(C)C)csc1NC(=O)c1cccc(N2C(=O)CCC2=O)c1 999332 NWNLMXLRPSDMEE-UHFFFAOYSA-N 428.510 4.029 0 50 IIAA COc1ccc(-c2cn3cc(I)ccc3n2)cc1Br 1429461 XBJKMTSNGMKSGO-UHFFFAOYSA-N 429.055 4.377 0 50 IIAA Cc1ccccc1C(=O)N[C@@H](NC(=S)Nc1ccccc1O)C(Cl)(Cl)Cl 1446570 AQSFQFLWMWLVMT-HNNXBMFYSA-N 432.760 4.113 0 50 IIAA CCOC(=O)c1c(NC(=O)C(C)C)sc(C(=O)Nc2cc(OC)ccc2OC)c1C 2880077 NQKOWQZJGAMCJX-UHFFFAOYSA-N 434.514 4.097 0 50 IIAA O=C(NCc1ccc(Cl)s1)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O 11783572 QBBRSWVQAIBMMF-UHFFFAOYSA-N 447.988 4.234 0 50 IIAA O=S(=O)(NNC(=S)Nc1cc(Cl)cc(Cl)c1)c1cc(Cl)ccc1Cl 19642669 KLEXWPUBVSUCHH-UHFFFAOYSA-N 445.180 4.480 0 50 IIAA CC(C)NC(=O)[C@@H]1C[C@H](NC2C3CC4CC(C3)CC2C4)CN1Cc1cccc(Cl)c1 23362666 ZHWCMNJYDFIEKS-ZGECXOHASA-N 430.036 4.222 0 50 IIAA COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)[C@H](C)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 245311005 LEGKJVVVXGOXPJ-OWWKKJFISA-N 427.545 4.191 0 50 IIAA C[C@@]1(C(=O)Nc2nc(CN3CCCCC3)cs2)CCCN(C(=O)c2ccccc2)C1 436440370 SDFYOMINPAKLPU-HSZRJFAPSA-N 426.586 4.010 0 50 IIAA C[C@H]1C[C@H](CNC(=O)NC[C@H]2C[C@@H](C)N(Cc3ccccc3)C2)CN1Cc1ccccc1 2325748905 RUZKIBGEBMRHAN-USXZWKKNSA-N 434.628 4.107 0 50 IIAA Cc1nnnn1-c1ccc(C(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)c(F)c1 2325820222 HSAOVKWCVDORCK-UHFFFAOYSA-N 434.302 4.312 0 50 IIAA Cc1ccc(N2C[C@H](C(=O)Nc3nnc(Cc4ccc(Cl)cc4)s3)CC2=O)cc1 1049112 XFIZTSGCQGQZBR-OAHLLOKOSA-N 426.929 4.082 0 50 IIAA COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@H](OC)c2ccccc2)cc1 1151235 UCWBLAVHQIKRPE-JOCHJYFZSA-N 440.521 4.131 0 50 IIAA Cc1cccc(C)c1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1 1171416 JKAQDZKYFNUUFN-UHFFFAOYSA-N 426.513 4.272 0 50 IIAA Cc1cc(N2CCN(c3ccccn3)CC2)n2nc(C(F)(F)F)c(-c3ccccc3)c2n1 10383599 NNILWNOVYFLYNI-UHFFFAOYSA-N 438.457 4.445 0 50 IIAA O=C(CCc1nnc(Cc2c[nH]c3ccccc23)o1)N1CCCC[C@@H]1CCc1ccccn1 11754217 AOVJEKNHYHEXBP-OAQYLSRUSA-N 443.551 4.483 0 50 IIAA COC(=O)[C@@](NC(=O)Nc1cccc(C(F)(F)F)c1)(Oc1ccccc1)C(F)(F)F 12417283 TYXICAJXIBJQBV-MRXNPFEDSA-N 436.308 4.338 0 50 IIAA Cc1cccc(NC(=O)[C@H](C)n2nc(-c3ccc(C)c(NC(=O)C(C)C)c3)ccc2=O)c1 16648304 GNEZQDRCGUCDCU-SFHVURJKSA-N 432.524 4.321 0 50 IIAA Cc1csc(CN[C@H]2CCc3c(sc4ncn(CC5CCCCC5)c(=O)c34)C2)n1 20775373 KOZAIEKDHHHRLW-INIZCTEOSA-N 428.627 4.450 0 50 IIAA COc1cccc(CNC(=O)CC[C@H]2CCCN(C(=O)Nc3cc(C)ccc3OC)C2)c1 67773148 KBNIFKFTCNGORP-LJQANCHMSA-N 439.556 4.353 0 50 IIAA Cc1cccc(/N=c2/scc(-c3ccc(Br)cc3)n2N2CCN(C)CC2)c1 101123565 BSKYNFDGFDEBIN-XTQSDGFTSA-N 443.414 4.403 0 50 IIAA O=S(=O)(NCc1cccc(F)c1)c1cccc(CNCc2cc3c(F)cccc3[nH]2)c1 436285684 FSEGZELWLDBFBD-UHFFFAOYSA-N 441.503 4.214 0 50 IIAA Cc1ccc(-c2nc(O)n[nH]2)cc1NC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 773313968 HKCCQCRIOTXEGC-OAQYLSRUSA-N 440.459 4.192 0 50 IIAA c1ccc(CCn2nc(-c3nccn4nccc34)nc2CCCc2c[nH]c3ccccc23)nc1 1875341400 RDCONAAVPROYAD-UHFFFAOYSA-N 448.534 4.282 0 50 IIAA CC(C)(C)OC(=O)Nc1ccc(CC(=O)Nc2ccc(-n3cnc4ccccc43)nc2)cn1 1875359267 ZPVPXKPOLKJEAH-UHFFFAOYSA-N 444.495 4.344 0 50 IIAA C[C@@H](Cc1cccc(Cl)c1)NC(=O)c1cc(C(=O)O)ccc1I 2325876154 LSOWUQCXTHOSDM-JTQLQIEISA-N 443.668 4.004 0 50 IIAA Cc1nc2ccc(I)cc2c(=O)n1-c1cccc(Br)c1 777928 PYUNKMNULOVWNX-UHFFFAOYSA-N 441.066 4.061 0 50 IIAA CCOc1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)cc1 821476 VLRNZOGYUIFKIB-UHFFFAOYSA-N 428.485 4.058 0 50 IIAA CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(OC)c1OCc1ccccc1Cl 1114100 MFVJQXFDJCTTHT-LJQANCHMSA-N 430.888 4.119 0 50 IIAA COc1ccc(C)cc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 1171519 JQELUJOXCXMHQE-UHFFFAOYSA-N 438.549 4.454 0 50 IIAA O=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 2562545 LORJESUTFPMFAV-DEOSSOPVSA-N 442.471 4.408 0 50 IIAA CC(C)Cn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1ccncc1 9226113 PKAFIVDISBIQBP-UHFFFAOYSA-N 425.602 4.173 0 50 IIAA Cc1cccc(-n2ncc3c2CCC[C@@H]3NCc2cn(CC(N)=O)c3ccccc23)c1C 11938080 LISKTHGLIAROMH-QFIPXVFZSA-N 427.552 4.096 0 50 IIAA COc1ccc(CCN(Cc2cn(C)nc2-c2ccccc2)CC2CCN(C)CC2)cc1 12718312 IQICYDBVAARZEP-UHFFFAOYSA-N 432.612 4.482 0 50 IIAA CCOC(=O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12 34309480 OZNXGTASXGNNDC-UHFFFAOYSA-N 447.438 4.179 0 50 IIAA CC(C)(C)OC(=O)N1CCC[C@@H](N(CCOc2ccccc2)Cc2cncnc2)CC1 241653392 PUUBTFHNBRNYAT-OAQYLSRUSA-N 426.561 4.147 0 50 IIAA C[C@H](Cc1ccc2ccccc2n1)Sc1nc(C2CC2)nc2c1c(O)nc(=O)n2C1CC1 434791623 CWLWAKMFCMDVNY-CYBMUJFWSA-N 445.548 4.376 0 50 IIAA CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2cccc(-n3cccn3)c2)NC(=O)N1 760335220 LIDHZEJBDHYBGI-LJQANCHMSA-N 441.413 4.158 0 50 IIAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@@H]4[C@H](CCN4C)C3)c12 1875318586 URZXHDYOZSACSD-DNVCBOLYSA-N 444.457 4.383 0 50 IIAA O=C(NCC1CCCCC1)N[C@@H]1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1 1875389505 QSYCDZTVNFUZPS-QGZVFWFLSA-N 448.493 4.016 0 50 IIAA O=C(Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2c3c(sc21)CCC3)c1ccccc1 2361723 OXXDIMANKBWALB-UHFFFAOYSA-N 436.920 4.239 0 50 IIAA CCCCn1nnc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)n1 2865918 HRWQBBPCUAEGLR-UHFFFAOYSA-N 439.328 4.167 0 50 IIAA CC1(C)Cc2c(sc(NC(=O)N3CCC(Cc4ccccc4)CC3)c2C(N)=O)CO1 6755607 ZXBNYDCVGWLUTN-UHFFFAOYSA-N 427.570 4.185 0 50 IIAA Cc1nccn1CC[C@H](NC(=O)c1cn(Cc2ccccc2Cl)nn1)c1ccccc1 11661612 ILUKBAIDOXJAOR-NRFANRHFSA-N 434.931 4.046 0 50 IIAA CCc1nc2cc(C(=O)N(C)Cc3ccco3)cc(NC(=O)c3ccccc3OC)c2n1C 11784749 BKWUBTMTFHNGNO-UHFFFAOYSA-N 446.507 4.262 0 50 IIAA CSc1ccccc1OCc1cc(C(=O)N(Cc2ccncc2)C[C@H]2CCCO2)no1 12307880 NSZFJIADGLHEAZ-GOSISDBHSA-N 439.537 4.192 0 50 IIAA Cc1ccc(S(=O)(=O)N(C)c2cc(S(=O)(=O)Nc3ccccc3)c(C)cc2C)cc1 16248050 FPAXKDVVYKJQHB-UHFFFAOYSA-N 444.578 4.238 0 50 IIAA CS(=O)(=O)N(CC(=O)N1CCCCCC1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 16248268 KCQRVMDALSAFQD-UHFFFAOYSA-N 444.641 4.323 0 50 IIAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N(C)Cc1cn(C)nc1C 17096114 XADBCWMCYSVPBS-UHFFFAOYSA-N 428.583 4.463 0 50 IIAA Cc1ccc(CNC(=O)c2c(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)sc3c2CCC3)cc1 17102482 IFHAEFQOWYCNBZ-IAGOWNOFSA-N 438.549 4.081 0 50 IIAA CCCOc1ccc(N2C(=O)C[C@@H](N3CCC(c4nc5ccccc5o4)CC3)C2=O)cc1 100156134 RCDDSJPWSHTDAP-OAQYLSRUSA-N 433.508 4.128 0 50 IIAA CCOc1ccc([C@H]2Cn3nnc(-c4nc(-c5ccc(SC)cc5)no4)c3CO2)cc1 169758422 DSUFWTJVLKXWOQ-LJQANCHMSA-N 435.509 4.387 0 50 IIAA Cc1nc2cc(N(CC(=O)N3CCc4sccc4C3)Cc3cccc(O)c3)ccc2o1 252499935 SJMIQRHGQCWTEM-UHFFFAOYSA-N 433.533 4.495 0 50 IIAA CO[C@@H](c1ccccc1Cl)[C@@H](C)NCC(=O)Nc1cc(C)ccc1-c1n[nH]c(C)n1 481352259 SQWLJYFIKSFXJL-SPLOXXLWSA-N 427.936 4.046 0 50 IIAA Cc1ccc(C)c(OCCc2nnc(NC(=O)[C@@H]3CCCN(c4ccccn4)C3)s2)c1 1529178791 PKEZXYWFPRNYFH-GOSISDBHSA-N 437.569 4.027 0 50 IIAA COc1cc(C)c(C)cc1S(=O)(=O)Oc1ccc(C(=O)OCc2ccccc2)cc1 1776004366 PXKCPWZZDIYOSP-UHFFFAOYSA-N 426.490 4.437 0 50 IIAA O=C(N[C@@H](Cc1ccc(F)cc1)[C@@H]1COc2ccccc2O1)c1ccc(-c2cn[nH]c2)cc1 2325839696 BLQKENQZBIKRGO-DHLKQENFSA-N 443.478 4.397 0 50 IIAA Cc1ccc(Cl)c(S(=O)(=O)NC(=O)c2cc(Cl)c(Br)s2)c1 2325875172 JCFVFEMYUFRDJJ-UHFFFAOYSA-N 429.144 4.245 0 50 IIAA COc1ccc(C(=O)NC(=S)Nc2c(O)ccc3ccccc23)cc1Br 678863 ZECAIOGPYBKDEP-UHFFFAOYSA-N 431.311 4.443 0 50 IIAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)NCc1ccc(Cl)cc1 1014984 ROROYSJQSPSGPB-UHFFFAOYSA-N 438.952 4.119 0 50 IIAA Cc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4nc3-c3ccccc3)CC2)cc1 1069535 GCYJEGOVVSVXJO-UHFFFAOYSA-N 444.560 4.116 0 50 IIAA O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cccc(I)c1 1088217 RLKGPHUDPWUKKL-UHFFFAOYSA-N 434.277 4.170 0 50 IIAA CCOC(=O)c1c(NC(=O)c2ccc(OCC)c(Cl)c2)sc(C(=O)OC)c1C 1156316 FNPQWFKGZZQVFD-UHFFFAOYSA-N 425.890 4.324 0 50 IIAA CSc1nnc2c(n1)O[C@H](c1cccc(Br)c1)N(C(C)=O)c1ccccc1-2 2878300 FMSPDHXQGOBMKZ-GOSISDBHSA-N 443.326 4.467 0 50 IIAA CC(C)OC(=O)CCC/C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc1ccccc1 4097345 GGXICVAJURFBLW-RDSJPUOVSA-N 432.601 4.186 0 50 IIAA in-vitro O=C(CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NC1CC1 9720591 NZNFHENNSZXXJH-UHFFFAOYSA-N 447.771 4.116 0 50 IIAA COc1cc(-c2cccs2)cc2c1OCCN(C(=O)c1c(OC)cccc1OC)C2 11840340 UUEODUJILQBIDV-UHFFFAOYSA-N 425.506 4.476 0 50 IIAA O=C(NCc1c[nH]nc1-c1ccc(Cl)cc1)c1cn(Cc2ccc(F)cc2Cl)nn1 11936204 ZMPMFZYUUCIIMW-UHFFFAOYSA-N 445.285 4.092 0 50 IIAA O=C(NCCCc1ccncc1)[C@@H]1CC12CCN(C(=O)c1ccccc1C(F)(F)F)CC2 12247499 TTXGGRITFZNWJX-FQEVSTJZSA-N 445.485 4.092 0 50 IIAA COc1ccccc1N1CCN([C@H]2CCCN(C(=O)c3cccc4c(C)c(C)[nH]c34)C2)CC1 67755060 UXMYALODCWAEFN-NRFANRHFSA-N 446.595 4.220 0 50 IIAA COc1cc2c(cc1OC)[C@H](C)N([C@H]1CC(=O)N(c3cccc4ccccc34)C1=O)CC2 138948315 YJJJOTODILVMKC-AOMKIAJQSA-N 430.504 4.108 0 50 IIAA O=C(c1cccc(Cl)c1)N1CCC2(CC1)NC(c1ccc(Br)cc1)=NO2 169755051 ZWGIVRJOYCRKQV-UHFFFAOYSA-N 434.721 4.016 0 50 IIAA O=C(Nc1ccc(F)c(Cl)c1)C1CCN(C(=O)c2cc(-c3cccnc3)on2)CC1 170626605 TYGGRGMUBCXCBM-UHFFFAOYSA-N 428.851 4.020 0 50 IIAA O=C(Nc1ccccc1)c1c(NC(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)O)sc2c1CCC2 225767855 BYIULLHAEZASGE-KODHJQJWSA-N 436.533 4.341 0 50 IIAA CSCC[C@H](C(=O)Nc1cccc(OC2CCCC2)c1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 241775934 RQKDKIOTCTZBHR-NJDAHSKKSA-N 444.597 4.243 0 50 IIAA Cc1cnc(O)n1-c1ccc(C(=O)N2CCC3(CCN(Cc4ccccc4)C3)CC2)cc1 763183241 AKHFZTKDQXKZSC-UHFFFAOYSA-N 430.552 4.015 0 50 IIAA CCOc1ccccc1N1CCN(S(=O)(=O)c2ccc(OCC)c(C(C)(C)C)c2)CC1 1875319312 WXXBWYBNXZNTNY-UHFFFAOYSA-N 446.613 4.292 0 50 IIAA C[C@@H]1CCCCN1CCCn1c(-c2ccc(Cl)nc2)nnc1N(C)CC[C@@H]1CCCO1 1875334861 IFFFCEVLCWGKRR-QUCCMNQESA-N 447.027 4.263 0 50 IIAA O=C(COc1ccc(CN=c2nc(-c3ccccc3)[nH]o2)cc1)Nc1ccc(Cl)cc1 1875353312 OLJNAOYBHPNEQD-UHFFFAOYSA-N 434.883 4.442 0 50 IIAA C[C@@H](NC(=O)CCCCCCCn1cc(C[C@@H](C(=O)O)C2CC2)nn1)c1ccc(F)cc1 1875355417 JYVVTFDWIDQWBL-VGOFRKELSA-N 444.551 4.289 0 50 IIAA C[C@@H]1CCc2n[nH]cc2[C@H]1C(=O)N1CCc2c(cccc2NC(=O)Nc2ccc(F)cc2)C1 2325875544 VSWKHHKLZURMNZ-CMJOXMDJSA-N 447.514 4.444 0 50 IIAA Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)ccc1C(C)C 946944 IHOQGMOCOHJVRV-UHFFFAOYSA-N 445.566 4.393 0 50 IIAA CCN(CC(=O)Nc1ccccc1Br)S(=O)(=O)c1ccc2ccccc2c1 1116981 LYLCLHISSGFJDM-UHFFFAOYSA-N 447.354 4.252 0 50 IIAA CCOc1cc(C(=S)N2CCCCC2)ccc1OC(=O)c1ccc(OC)c(OC)c1 1163315 VYGDCMBTWQRRSV-UHFFFAOYSA-N 429.538 4.483 0 50 IIAA CCOC(=O)C1=C(C)NC(=O)N(C(=O)Cc2ccccc2)[C@H]1c1ccc(OC(C)C)cc1 1432648 DQSBBDZCFDWWIY-QHCPKHFHSA-N 436.508 4.147 0 50 IIAA C[C@@H](C(=O)Nc1ccc(I)cc1)N1C(=O)c2cccc3cccc1c23 2875263 XBFLIUKURONVKY-LBPRGKRZSA-N 442.256 4.432 0 50 IIAA CC(C)Oc1ccc(-c2nc3s/c(=C/c4ccc(Cl)cc4Cl)c(=O)n3n2)cc1 6238461 BGFMRPFIPPZSMX-RQZCQDPDSA-N 432.332 4.460 0 50 IIAA CCOC(=O)[C@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cc(C(F)(F)F)n[nH]2)C1 11935291 DBHOZLMNCFYMJI-IBGZPJMESA-N 443.853 4.110 0 50 IIAA COc1ccc(/C=C/C(=O)NC[C@H]2Cc3cccc(-c4ccc(C)cn4)c3O2)cc1OC 12191056 CQFFYDNTMSENEZ-RGFVMQALSA-N 430.504 4.207 0 50 IIAA CCc1c(C(=O)N2CCN(c3cc(C)ccc3C)CC2)c(=O)cc(C)n1Cc1cccs1 12248078 NHHLYELTBAKCEO-UHFFFAOYSA-N 449.620 4.408 0 50 IIAA O=C1C[C@H](N(Cc2ccc(F)cc2)C(=O)Nc2ccccc2)C(=O)N1c1ccc(F)cc1 16382852 WLJYVMHDCNMHMO-NRFANRHFSA-N 435.430 4.331 0 50 IIAA O=C(Nc1ccccc1C(=O)O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 20352010 ACOGEPWEEZJOAM-UHFFFAOYSA-N 430.869 4.091 0 50 IIAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(-c2ccc(OC)cc2)o1 25694741 RUASDMXDUZFRMQ-UHFFFAOYSA-N 425.481 4.316 0 50 IIAA C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1NC(=O)c1cccc(CSc2nccn2C)c1 170601392 FBCQVUBJENOWBJ-VQIMIIECSA-N 444.601 4.088 0 50 IIAA O=C(NCCOc1ccccc1)[C@H]1CC[C@@H](n2cc(COc3ccc(Cl)cc3)nn2)C1 1875333752 KEPSGSLORMEJEF-FXAWDEMLSA-N 440.931 4.047 0 50 IIAA CC(C)(C)c1cc(NS(=O)(=O)c2cnc(-c3ccccc3)s2)n(-c2ccccn2)n1 2325853336 LWYDLHGCJKFCBX-UHFFFAOYSA-N 439.566 4.489 0 50 IIAA COc1ccccc1-c1cc(C(=O)N2N=C(C(F)F)C[C@@]2(O)C(F)F)c2ccccc2n1 653796 BLBOTYISDQDXKM-JOCHJYFZSA-N 447.388 4.331 0 50 IIAA CCN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1 1075702 SKVDNJXAXGZYGJ-UHFFFAOYSA-N 434.867 4.317 0 50 IIAA COc1ccc(OC)c(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)c1 1128328 NHUXYZGRPNFQIE-UHFFFAOYSA-N 440.521 4.090 0 50 IIAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2CC)c2ccccc2)cc1 1155002 SSEFIZBFWHYATF-UHFFFAOYSA-N 438.549 4.482 0 50 IIAA O=C(Oc1ccc(Br)cc1C(=S)N1CCOCC1)c1cccc(Cl)c1 1167375 KPCITFLDXJTSLT-UHFFFAOYSA-N 440.746 4.329 0 50 IIAA CC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C(C)=O)(c5ccccc54)[C@H]3C2=O)cc1 1171074 ZKZAHGICYKMXEU-QDBPJBAASA-N 435.479 4.029 0 50 IIAA CCCn1c2ccccc2c2nnc(SCC(=O)Nc3nnc(SCC)s3)nc21 2746450 GMHRQSFMFHBAFE-UHFFFAOYSA-N 445.599 4.084 0 50 IIAA COc1c(F)c(F)c(C(=O)Nc2ccccc2I)c(F)c1F 2891234 SXXCFWYUCXSBOT-UHFFFAOYSA-N 425.119 4.109 0 50 IIAA Cc1ccccc1C[C@@H](C1CCN(C(=O)C2=CCCCC2)CC1)N(C)C(=O)Cn1cccn1 12164944 NSPSGWOFLVKIGS-VWLOTQADSA-N 448.611 4.000 0 50 IIAA O=C(Nc1ccccc1Oc1cccnc1)[C@@H]1CCCN(C(=O)/C=C/c2ccccn2)C1 12203278 VSOQWTWHHARJSQ-JXOMPUQVSA-N 428.492 4.159 0 50 IIAA O=C(NC[C@@H]1CCC2(CCN(C(=O)c3cc4ccccc4o3)CC2)O1)c1ccccc1F 14881978 KOJMIXGNVULXFM-SFHVURJKSA-N 436.483 4.156 0 50 IIAA Cn1c(=O)n(C)c2cc(NC(=O)c3ccc(Cl)cc3Cl)c(Br)cc21 16425840 PHIBNNPDIWSHTD-UHFFFAOYSA-N 429.101 4.199 0 50 IIAA Cc1nn(C)cc1-c1csc(NC(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)n1 20616948 UCEXEKMBBBPQPF-UHFFFAOYSA-N 426.449 4.071 0 50 IIAA COc1cc2cc(CN3CCC[C@H]3C(N)=O)c(-c3cccc(Cl)c3)nc2cc1OC 72481403 HTRITWSIFFUKIG-IBGZPJMESA-N 425.916 4.022 0 50 IIAA FC(F)(F)c1cccc(Cc2noc(CN3CCN(c4ccc(Cl)cn4)CC3)n2)c1 95348799 BITPXRXRDNBETM-UHFFFAOYSA-N 437.853 4.050 0 50 IIAA Cn1cc(-c2nc(COC(=O)c3c(NC(=O)C(C)(C)C)sc4c3CCC4)cs2)cn1 918821651 AOMYUQCEGNPREE-UHFFFAOYSA-N 444.582 4.435 0 50 IIAA O=C1CN(C(=O)c2ccc(Br)c(Cl)c2)CCN1Cc1ccc(Cl)cc1 1435211685 FKJYCVKYWPSVFJ-UHFFFAOYSA-N 442.140 4.241 0 50 IIAA Cc1ccc(N2CCN(S(=O)(=O)c3ccc(Br)c4ccccc34)CC2)cc1 1775967693 SQEZRELBAYBGLO-UHFFFAOYSA-N 445.382 4.422 0 50 IIAA O=C(NCc1nc(-c2ccco2)n[nH]1)N[C@@H](c1cccc(C(F)(F)F)c1)C1CCOCC1 1875258046 FNOULRDYLXMKGU-GOSISDBHSA-N 449.433 4.051 0 50 IIAA NC(=O)C1CCC(NC(=O)N[C@H](c2ccc(F)cc2)c2cccc(C(F)(F)F)c2)CC1 1875262076 ALUPOKQCUYDOBM-DNOPENIRSA-N 437.437 4.277 0 50 IIAA C[C@H](NC(=O)N[C@H](CO)c1cccc(C(F)(F)F)c1)c1cnn(Cc2ccccc2)c1 1875337036 PKNGGSVZNNAQHM-MGPUTAFESA-N 432.446 4.044 0 50 IIAA CN(C(=O)CCC(=O)c1ccc2c(c1)CCC(=O)N2)c1ccc(Oc2ccccn2)cc1 2325738152 SSNDYVDFUJMJBZ-UHFFFAOYSA-N 429.476 4.385 0 50 IIAA O=c1[nH]c2ccc(Br)cc2cc1-c1noc(Cc2ccc3cnccc3c2)n1 2325863786 WSGYQUXDHCCSAQ-UHFFFAOYSA-N 433.265 4.480 0 50 IIAA CC[C@]1(C(=O)c2ccccc2)[C@H](c2ccc(Br)cc2)C1(C(=O)OC)C(=O)OC 1065373 CSUOQOAYHSWOFO-LAUBAEHRSA-N 445.309 4.158 0 50 IIAA COc1cccc(C(=O)NC(=O)Nc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)c1 1428134 KFIDHRPWIKUASR-UHFFFAOYSA-N 434.349 4.272 0 50 IIAA COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1Cl 6267779 NKYVUOYLUBQEEG-UHFFFAOYSA-N 444.940 4.122 0 50 IIAA CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1 8433190 VWLDFXNKKZBVCT-UHFFFAOYSA-N 430.460 4.031 0 50 IIAA O=C(c1cc(COc2ccc3c(c2)CCCC3)on1)N1CCCC[C@@H]1CCn1cccn1 11715064 ZVDVJZUTPOGOQO-OAQYLSRUSA-N 434.540 4.414 0 50 IIAA CC(C)c1ccc(CN2CCc3nnc([C@H](C)NC(=O)CCc4ccccc4)n3CC2)cc1 11782206 OZMMAFGQGISWLS-NRFANRHFSA-N 445.611 4.270 0 50 IIAA Cc1cccc(OC2CCN(C(=O)c3cn(Cc4cccc5ccccc45)nn3)CC2)c1 11813194 NYABDYRNGUTQHP-UHFFFAOYSA-N 426.520 4.472 0 50 IIAA CN(C)CCN(C[C@H]1CCCN(Cc2ccccc2F)C1)C(=O)CCc1ccccc1 11879503 BWMJXJRGKIIERS-QHCPKHFHSA-N 425.592 4.061 0 50 IIAA CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)CSc2nc(C)cs2)CC1 11955517 MOLMIGIOVUMTSO-UHFFFAOYSA-N 432.611 4.348 0 50 IIAA COc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3NC(=O)CCc2cn3ccccc3n2)cc1 12316555 KPUPHUGSGTXTBQ-QFIPXVFZSA-N 443.551 4.291 0 50 IIAA Cc1cc(C)cc(N2CC3=C(C2=O)[C@@H](c2ccc(Br)cc2)NC(=O)N3C)c1 12445727 USXLDVVKDJUEKY-LJQANCHMSA-N 426.314 4.063 0 50 IIAA CCOC(=O)C(C(=O)OCC)[C@@H](NC(=O)OCc1ccccc1)c1cccc(Cl)c1 14007400 PIGBEJLRNMTWIW-IBGZPJMESA-N 433.888 4.050 0 50 IIAA in-vitro CC[C@@H](NC(=O)c1cc(OC)ccc1OC1CCN(C(C)=O)CC1)c1ccc(F)cc1 14977859 BALMHNIPSYJUDX-JOCHJYFZSA-N 428.504 4.105 0 50 IIAA COc1cc(/C=c2/sc3nc(-c4cccs4)nn3c2=O)ccc1OCc1ccccc1 19879334 MTESVQRCLKBJDM-DEDYPNTBSA-N 447.541 4.015 0 50 IIAA Cc1cccc(N2CCN(CCCOc3cc(O)c4c(c3)OC(C)(C)CC4=O)CC2)c1C 96028225 GYOVPNAXLWXTBN-UHFFFAOYSA-N 438.568 4.344 0 50 IIAA O=C(CC[C@@H]1N=C(O)N(c2ccccc2)C1=O)NCC[C@@H](c1ccc(F)cc1)c1ccco1 252498009 QTTHKOMTQWWRDZ-SFTDATJTSA-N 449.482 4.167 0 50 IIAA COC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 252517326 FTQVBKGOZCWNKB-YVZMIFCQSA-N 438.406 4.443 0 50 IIAA Cc1cnn(C[C@H]2CN(Cc3c(-c4ccc(Cl)cc4)nc4sccn34)CCO2)c1 303395952 ZQPOGZOIZBBNLM-GOSISDBHSA-N 427.961 4.122 0 50 IIAA COCCn1c(-c2cccc3ccccc23)nnc1N(C)Cc1cn(C)nc1C(F)(F)F 802544033 VLQNCACVOLRKOY-UHFFFAOYSA-N 444.461 4.133 0 50 IIAA COc1ccc(Br)c2c1[C@H](NC(=O)c1cnn(C)c1Cc1ccccc1)CC2 2325840614 ITQHJVUBDJLBME-GOSISDBHSA-N 440.341 4.199 0 50 IIAA O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc(Br)ccc1Cl 3613448 ALUIPZJZIJHNPP-UHFFFAOYSA-N 443.750 4.139 0 50 IIAA Cc1ccccc1[C@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1C(=O)c1cccs1 9060547 IUUNLTJLNXMHFN-HXUWFJFHSA-N 439.562 4.420 0 50 IIAA COc1cc(NC(=O)CC[C@H]2CCCN(Cc3ccc(F)c(OC)c3)C2)cc(OC)c1 12714085 MSRNULIQIBVDIP-QGZVFWFLSA-N 430.520 4.482 0 50 IIAA CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2sc3c(c2C(=O)NC2CC2)CC[C@H](C)C3)C1 239403226 RQOCKONQWNUXKZ-MZPVMMEZSA-N 430.570 4.151 0 50 IIAA O=C(CN1Cc2ccccc2O[C@@H](c2ccccc2F)C1)NC[C@H]1OCCc2ccccc21 244742102 OBZXAGHFOPRKEZ-CLJLJLNGSA-N 446.522 4.192 0 50 IIAA COc1ccccc1C(=O)N1[C@H](C(=O)Nc2ccc(NC(C)=O)cc2)C[C@H]2CCCC[C@H]21 247910284 DGHPHMVBXBBHAA-YHYVQYDKSA-N 435.524 4.066 0 50 IIAA Cc1nn(C)c(C)c1-c1cc(C(=O)N[C@@H](c2nc3ccccc3n2C(C)C)C(C)C)n[nH]1 252508747 XSJPQBGMMANWCP-JOCHJYFZSA-N 433.560 4.485 0 50 IIAA CCN(Cc1ccncc1)Cc1ccc2c(c1)CN(C(=O)c1ccc(OC)c(F)c1)CCO2 299755738 CQNDYNVZRWOOKO-UHFFFAOYSA-N 449.526 4.286 0 50 IIAA COc1ccc2cc1OCCCCN(C(=O)[C@H]1CCOC1)CCc1c([nH]c3ccccc13)C2 1857704791 GJTMVTGEWFAIBG-FQEVSTJZSA-N 448.563 4.348 0 50 IIAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3Cl)cc2)cc1 1111265 UBVWWMUYWUOCBK-UHFFFAOYSA-N 430.913 4.426 0 50 IIAA CN(C)c1ccc(NC(=O)c2cc3c(n(-c4ccc(Cl)cc4)c2=O)CCCC3=O)cc1 1122374 LAUVAGYFWIXMBA-UHFFFAOYSA-N 435.911 4.328 0 50 IIAA Cc1cc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)ccc1NC(=O)c1ccccc1 2860871 CXJOQEHPHBSKLV-UHFFFAOYSA-N 433.489 4.103 0 50 IIAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccn3)ccc2Cl)cc1C 6023436 IONLGROWVAPKLI-UHFFFAOYSA-N 429.929 4.083 0 50 IIAA CC(C)Cc1cc(CN2CCC[C@@H](CNC(=O)C3(c4ccc(Cl)cc4)CC3)C2)n[nH]1 11819018 KKYDDHTYRTXRNZ-SFHVURJKSA-N 429.008 4.322 0 50 IIAA COc1ccc(CN2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3ccn(C)n3)CC2)cc1 12040321 QVYIIZWKWPYGLL-SANMLTNESA-N 446.595 4.024 0 50 IIAA COC(=O)c1sccc1NC(=O)CSc1nnc2c3ccccc3n(C(C)C)c2n1 12401767 BMGVWAYPHPLNLI-UHFFFAOYSA-N 441.538 4.139 0 50 IIAA CCn1nc(C)c(CN2CCC3(CC2)C[C@@H]3C(=O)NCc2ccccc2C(F)(F)F)c1C 14885677 JJRBMWPSOPQNGJ-OAQYLSRUSA-N 448.533 4.457 0 50 IIAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)[C@@H]2CCCCCN2C)C3)s1 15001986 SIYDXNJPITUCCD-HKUYNNGSSA-N 430.545 4.051 0 50 IIAA CCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)N(CC)[C@H]2CCCCCN2C3=O)c1 169766347 SBDAEXXQWPYCSY-JOCHJYFZSA-N 435.524 4.298 0 50 IIAA COc1ccc([C@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C(C)C)cc1OC 253414219 WUUARYRCZUTHBL-HSZRJFAPSA-N 445.519 4.440 0 50 IIAA biogenic COc1ccc(-c2noc([C@H]3CCN(c4ccccc4Br)C3=O)n2)cc1OC 328592959 HRMSGPDDXQSOKU-CYBMUJFWSA-N 444.285 4.037 0 50 IIAA CC(C)c1ccc(Cn2nccc2NC(=O)N2CCC(c3nnc4n3CCCC4)CC2)cc1 429525684 AQQCDFJMHVJAFR-UHFFFAOYSA-N 447.587 4.394 0 50 IIAA COC[C@H](C)n1c(SC[C@H](O)c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 916983232 MNFLDAPAIQNDKG-UGSOOPFHSA-N 438.471 4.448 0 50 IIAA Cc1nn(-c2ccccc2)c2ncc(NC(=O)NCc3ccc(C4(C)OCCO4)cc3)cc12 1875330265 VLVUJKROWUCTQG-UHFFFAOYSA-N 443.507 4.270 0 50 IIAA CC(C)[C@@H]1N(C(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)CC12CC=CC2 1875333577 CCIXSWVMSCEYMC-NRFANRHFSA-N 435.549 4.064 0 50 IIAA O=C(N[C@@H](CO)C[C@H](O)c1ccccc1)N[C@@H]1CCC[C@H]1c1ccc(C(F)(F)F)cc1 1875338647 FRSCAZGQIQNECJ-MHTWAQMVSA-N 436.474 4.125 0 50 IIAA COc1ccc2c(c1)CCc1cc(C(=O)NCc3ccnc(N4CCO[C@@H](C)C4)c3)sc1-2 2325740406 GUSDTEVKOQXNLB-INIZCTEOSA-N 449.576 4.072 0 50 IIAA COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2C)cc(Cl)c1OC 1127000 KKJOTICSXVSJOA-SFHVURJKSA-N 431.945 4.097 0 50 IIAA CCc1cccc(C)c1NC(=O)CSc1nnc(-c2cc3cccc(OC)c3o2)n1N 1127446 LAFKTLZNGXQXCT-UHFFFAOYSA-N 437.525 4.015 0 50 IIAA CCOC(=O)c1c(NC(=O)COC(=O)c2cc(C)nc3ccccc23)sc2c1CCC2 1161708 YKHBQUOWXMPZMK-UHFFFAOYSA-N 438.505 4.066 0 50 IIAA Cc1cc(I)ccc1NC(=S)NC(=O)c1cccc(Cl)c1 1167017 GQBGXLYKZLMGRE-UHFFFAOYSA-N 430.698 4.380 0 50 IIAA COc1cc(OC)c(CN2CCOc3ccc([C@@H](O)Cc4ccccc4)cc3C2)c(OC)c1 11784255 SEGADNQTBBCFGY-DEOSSOPVSA-N 449.547 4.383 0 50 IIAA CC(=O)Nc1cc(CNCc2ccc(OC(F)(F)F)cc2)cc(C(=O)N2CCCC2)c1 11815369 PZPWLVGMEARQKY-UHFFFAOYSA-N 435.446 4.069 0 50 IIAA CN1CCC(N(C)C(=O)CC[C@H]2CCCN(C(=O)CC34CC5CC(CC(C5)C3)C4)C2)CC1 12000869 WSQVOTGSTUMHMR-PZIRLDSMSA-N 443.676 4.164 0 50 IIAA COc1ccc(C(=O)N[C@H]2CCCc3c2cnn3-c2ccc(C)c(C)c2)c(OC)c1OC 12575778 BNWGKOSUNZTYGB-FQEVSTJZSA-N 435.524 4.322 0 50 IIAA CSc1ncccc1C(=O)N1CCC[C@H](CCC(=O)NCc2ccc(F)c(F)c2)C1 12706672 QMQFQHSBDGICKB-OAHLLOKOSA-N 433.524 4.031 0 50 IIAA O=C(c1ccccc1N1CCOCC1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccn1 15074355 VWFRZQFZBRMSOJ-SANMLTNESA-N 438.531 4.187 0 50 IIAA CC[C@@H](C)NCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)CN[C@H](C)CC)c1Cl 16225870 JJALUAKPVYXZBL-VXGBXAGGSA-N 436.906 4.012 0 50 IIAA O[C@@H](COc1ccc(Cl)cc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 20421544 VQHAOQQISZFQJS-XMMPIXPASA-N 436.983 4.487 0 50 IIAA CC(C)Cn1c(CN(CCc2ccccc2)Cc2ccccc2)cnc1S(C)(=O)=O 23339493 NFLFLXDQXBWPJR-UHFFFAOYSA-N 425.598 4.188 0 50 IIAA O=C(c1nc2sccn2c1CN1CCOc2ccc(Cl)cc2C1)N1CCCCC1 55284594 FGZUOJDBNZLVKD-UHFFFAOYSA-N 430.961 4.070 0 50 IIAA CN1CCN(Cc2ccc(NCc3ccc(-c4cccnc4)o3)cc2Br)CC1 225593919 CVZDQDPOTCHTNO-UHFFFAOYSA-N 441.373 4.464 0 50 IIAA Cc1ccc(Cl)cc1NC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239009514 ASYHFXGDDMMZAR-FKLZIFBASA-N 432.907 4.458 0 50 IIAA CN(C[C@H](c1cccs1)N1CCOCC1)C(=O)[C@@H]1C[C@H]1c1ccc(Br)cc1 252517449 IUYYZDHQZGEMMB-IPMKNSEASA-N 449.414 4.146 0 50 IIAA CC(=O)N(CCC(=O)N[C@H]1C[C@H](c2ccc(F)c(Br)c2)C1)Cc1ccccc1 252535659 GNZKGMAJQCLBAJ-WGSAOQKQSA-N 447.348 4.389 0 50 IIAA O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)N[C@@H]1CC[C@H](c2cccc(F)c2)C1 475517394 IXGWDHUQGGBNNC-SIKLNZKXSA-N 445.498 4.141 0 50 IIAA C[C@@H](CNC(=O)c1cc(-c2cccnc2)nc2onc(C3CC3)c12)N(C)c1ccccc1 1875254895 VZDPJQVJHCEZIR-INIZCTEOSA-N 427.508 4.417 0 50 IIAA C[C@H]1CN(c2cccc(CN(C)[C@@H]3CCc4c(Br)cccc43)c2)S(=O)(=O)C1 1875391788 ICFJFBQWHJFJIO-YCRPNKLZSA-N 449.414 4.354 0 50 IIAA Cc1cccc(C)c1NC(=O)[C@H](c1ccccn1)N(C(=O)c1ccccc1)c1cnn(C)c1 2325826899 PNLIQNVNDZASTQ-DEOSSOPVSA-N 439.519 4.459 0 50 IIAA C=CC(=O)Nc1cccc(C(=O)N2CCc3cc(Br)c(O)cc3[C@@H](C)C2)c1 2325888918 MSJGHWGFKOJWMO-ZDUSSCGKSA-N 429.314 4.081 0 50 IIAA CC(=O)c1cccc(NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)c1 1133493 KRIBYDZMESBRES-UHFFFAOYSA-N 436.533 4.416 0 50 IIAA Cn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1-c1ccco1 2854599 DXKHLGJBNVDEGN-UHFFFAOYSA-N 427.711 4.222 0 50 IIAA Cc1nc(CNC(=O)CCN2Cc3ccccc3O[C@@H](c3ccccc3F)C2)cs1 14879089 WVWJFNLOYFCZJB-JOCHJYFZSA-N 425.529 4.233 0 50 IIAA CN(Cc1cccc(OC[C@@H]2CCCN(C(=O)c3cccs3)C2)c1)Cc1cnn(C)c1 14966404 VMHHRVIULGKJHM-HXUWFJFHSA-N 438.597 4.045 0 50 IIAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)[C@H]2Cc4ccccc4O2)C3)s1 14989895 IBENAUYBJHBGBU-FXAWDEMLSA-N 437.492 4.180 0 50 IIAA Cn1c(COc2ccccc2Cl)nnc1SC[C@H]1CCN(C(=O)OC(C)(C)C)C1 170635878 ZMJQBNIYKBDOBP-AWEZNQCLSA-N 438.981 4.397 0 50 IIAA COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)c2)cc1 241383470 MVOCVYBPMTZKLD-SCYDXJQRSA-N 442.581 4.075 0 50 IIAA Cc1nc2ncnn2c(C)c1CCC(=O)Nc1cc(Cl)ccc1N1CCC[C@H](C)C1 822416781 OUTPHASHJCPCJF-AWEZNQCLSA-N 426.952 4.202 0 50 IIAA CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)cc1 792535 JICFRIASYYNYNI-UHFFFAOYSA-N 447.623 4.181 0 50 IIAA CC(=O)N1N=C(c2cccc(NS(=O)(=O)c3ccccc3)c2)C[C@@H]1c1cccs1 1077364 NAQYWYUYTUUCIM-HXUWFJFHSA-N 425.535 4.247 0 50 IIAA Cc1ccc(NC=C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c(C)c1 1113835 LQMQKMOKTNVKIH-UHFFFAOYSA-N 427.547 4.462 0 50 IIAA aggregator Cc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 1130866 PWHQWLZNJNFYFJ-UHFFFAOYSA-N 427.353 4.341 0 50 IIAA Cc1cccc(CN(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccc(Cl)cc2)c1 1161823 PCEWBWGJTAVXAP-UHFFFAOYSA-N 434.989 4.242 0 50 IIAA Cc1ccc(C(C)C)c(OCc2ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)o2)c1 2760054 ARNGIGBTDHSRRR-UHFFFAOYSA-N 428.510 4.190 0 50 IIAA CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1ccc(Br)cc1 2835363 NBSFJQHVAUYVHT-UHFFFAOYSA-N 447.358 4.467 0 50 IIAA CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3 3961849 NXFFJDQHYLNEJK-CYBMUJFWSA-N 435.904 4.390 0 50 IIAA world O=C(Nc1cccc(O)c1)[C@H](Cc1ccccc1)N1C(=O)c2cccc3cccc(c23)C1=O 8685598 FGMQQTLUGPSKQV-QHCPKHFHSA-N 436.467 4.391 0 50 IIAA Cc1cc(C)n(Cc2ccc(C(=O)N(C)[C@H]3CCCN(Cc4ccccc4F)C3)cc2)n1 11933874 HGZLIXUYRJIWEX-DEOSSOPVSA-N 434.559 4.424 0 50 IIAA O=C1CCN(Cc2cn(-c3ccccc3)nc2-c2ccccc2)CCN1Cc1ccncc1 12079774 XHUUEEKXSOZTRH-UHFFFAOYSA-N 437.547 4.169 0 50 IIAA C/C=C(\C)CNc1cnc2c(c1)c(NC(=O)[C@H](C)CC)c(C(=O)OC)n2C[C@@H]1CCCO1 14532826 KXEBZTNGPANWRD-YWOCQTOXSA-N 442.560 4.365 0 50 IIAA Cn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCc1nc(-c3ccccc3)cs1)C2 14542700 BVUJSJYHOJIDCR-LJQANCHMSA-N 449.624 4.207 0 50 IIAA O=C(NC1CCCC1)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccc(O)cc2)C1 14754198 OVZFTCXEWZTXOR-VQTJNVASSA-N 426.532 4.107 0 50 IIAA O=C(CCOc1ccccc1)Nc1ccnn1C1CCN(C(=O)[C@@H]2CC23CCCC3)CC1 14976684 VKEINNKNEURIJC-NRFANRHFSA-N 436.556 4.035 0 50 IIAA O=C(NCc1cccs1)[C@@H]1CC12CCN(Cc1ccc(Oc3ncccn3)cc1)CC2 15067284 VWMDWSODWPCWMF-NRFANRHFSA-N 434.565 4.249 0 50 IIAA COC(=O)c1ccccc1NC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(Cl)cc1Cl 16448210 WQQWLJIYQWDQMB-KRWDZBQOSA-N 434.279 4.047 0 50 IIAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@H]1C[C@H]([C@@]1(O)C(=O)Nc3ccccc31)C2=O 253508250 ANRFRODGBYZULY-ILVAMBRNSA-N 437.580 4.025 0 50 IIAA Cc1ccc(C)c([C@@H]2CN(Cc3nc(O)c4cnn(-c5ccccc5)c4n3)[C@@H](C)CO2)c1 444200093 WKWLIFQLQIDIDG-AVRDEDQJSA-N 429.524 4.100 0 50 IIAA CN(C)Cc1ccccc1CN(C)C(=O)c1ccc(-c2cccc(-n3cnnc3)c2)cc1 534592812 PQJUJPCIPHPTKY-UHFFFAOYSA-N 425.536 4.268 0 50 IIAA CCOC(=O)N1CCC[C@@H]([C@@H](C)NC(=O)NCc2ccnc(Oc3ccccc3F)c2)C1 787317279 CNFMJLZHIBMUIM-SJLPKXTDSA-N 444.507 4.069 0 50 IIAA CC(C)c1cc(C(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3C(=O)C2)no1 1857700593 XAXWWAFUMUIRKH-HXUWFJFHSA-N 439.556 4.037 0 50 IIAA CCOc1ccccc1C(=O)N[C@@H]1CCN(C(=O)c2nc(Cl)ccc2Cl)C[C@H]1C 1875383174 JUOWKQLVQXDZSN-CZUORRHYSA-N 436.339 4.068 0 50 IIAA CCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)c(Cl)c2)c1 623990 XJZXTJUGWLHMPH-UHFFFAOYSA-N 429.948 4.296 0 50 IIAA COc1cccc(-c2cc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)c3ccccc3n2)c1 654190 APCPSMYQBTYKND-QFIPXVFZSA-N 447.388 4.331 0 50 IIAA CCn1c(CCCc2ccc(OC)c(C)c2)nnc1SCc1nc2ccccc2c(=O)[nH]1 1064633 ADXZSWKIZWKSLY-UHFFFAOYSA-N 449.580 4.319 0 50 IIAA O=C(NC(=S)Nc1ccc(I)cc1F)c1cc2ccccc2o1 1069707 DGVMTFVCKHFQQB-UHFFFAOYSA-N 440.237 4.303 0 50 IIAA Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n2)cc1 1196455 VOCCMZYQXUNBHU-UHFFFAOYSA-N 427.551 4.155 0 50 IIAA Cc1cccc(NC[C@H](O)COc2ccc(OC[C@@H](O)CNc3cccc(C)c3)cc2)c1 1227794 BJNITXOIVZEKEY-ZEQRLZLVSA-N 436.552 4.007 0 50 IIAA Cn1ncc2c1ncn1nc(-c3cccc(COc4cccc(Br)c4)c3)nc21 2800009 KDXCGFCYEDWUIH-UHFFFAOYSA-N 435.285 4.020 0 50 IIAA COc1ccc(-c2nc(NC(=O)c3cc(OC)c(OC)c(OC)c3)sc2C)cc1OC 2972255 MCEGWRDJGBRWEG-UHFFFAOYSA-N 444.509 4.414 0 50 IIAA COc1cccc(N(CC(=O)Nc2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)c1 2978553 UBCHYXAKEBSYFX-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA C[C@@H]1CN(CC(=O)NCC[C@@]2(c3ccccc3)CCOC(C)(C)C2)Cc2ccccc2O1 11966653 QXEYARJVJMPDTK-JIPXPUAJSA-N 436.596 4.303 0 50 IIAA CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)cc1 12249578 JEMGWGCWCKJESO-UHFFFAOYSA-N 447.900 4.210 0 50 IIAA COc1ccc(Cl)cc1CN1CCN(C(=O)Nc2cccc(Br)c2)CC1 13324897 JHKALYWNWWLIMQ-UHFFFAOYSA-N 438.753 4.461 0 50 IIAA Nc1nnc(SCC(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C2CCCCC2)s1 14981185 BWMORWCAFBIVIR-IBGZPJMESA-N 427.599 4.400 0 50 IIAA O=C(Oc1ccc(Br)cc1)c1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 17987387 GWDYMXIQIXUHKC-QZTJIDSGSA-N 428.282 4.348 0 50 IIAA CCOc1ccc([C@@H]2Cn3nnc(-c4nc(-c5cccc(OCC)c5)no4)c3CO2)cc1 169758417 NDBVONPXMJVUKX-FQEVSTJZSA-N 433.468 4.064 0 50 IIAA COC(=O)c1nc(NC(=O)c2cnn(-c3ccccc3)c2C)sc1-c1ccccc1OC 170622259 LXIRQLWVNNZODB-UHFFFAOYSA-N 448.504 4.352 0 50 IIAA O=C(Nc1ccc(F)cc1)N[C@@H]1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1 170642817 YIVAYPKFSACHLR-MRXNPFEDSA-N 446.408 4.097 0 50 IIAA CC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=Cc3cc(Cl)ccc3N1[C@H]2C(=O)c1ccccc1 245257029 VTIPBHAMWXBXQO-UVZNROCMSA-N 434.923 4.207 0 50 IIAA O=C(NC[C@@H](O)c1cc(Cl)cc(Cl)c1)c1c[nH]cc1-c1ccc2c(c1)OCCO2 742078925 HMTTYRCJEBNYRM-GOSISDBHSA-N 433.291 4.223 0 50 IIAA Cc1c(Cl)c(COC(=O)/C(=C/c2cccc(F)c2)n2nnnc2C)nc2ccccc12 818195928 NVNIAZJCNLTDGZ-JAIQZWGSSA-N 437.862 4.372 0 50 IIAA O=S(=O)(NC[C@@H](O)c1cccc2ccccc12)c1cccc(Cl)c1Br 1309669914 BQTRTLVLRBRYIO-MRXNPFEDSA-N 440.746 4.268 0 50 IIAA O=C(O)c1csc([C@@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)CCO2)n1 1857781079 OMUCYCXWBYPPLX-FQEVSTJZSA-N 436.489 4.164 0 50 IIAA O=C(CCCCC(=O)Nc1ccc2ncc(Cl)n2c1)Nc1ccc2ncc(Cl)n2c1 2325734256 KQBNMTCSFPHBQP-UHFFFAOYSA-N 445.310 4.426 0 50 IIAA Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N(C)Cc4cn(C)nc4C)c3N2)cc1 647226 KVKUHORDIPPNRA-RBUKOAKNSA-N 446.477 4.166 0 50 IIAA CCOC(=O)c1c(NC(=O)c2c(-c3ccccc3)noc2C)sc(C(=O)OC)c1C 1002492 BUOCCADPFZVKHN-UHFFFAOYSA-N 428.466 4.236 0 50 IIAA CCOC(=O)c1c(NC(=O)c2cc3cc(Cl)ccc3oc2=O)sc(C(C)=O)c1C 1054147 PLVBPBBFJTYFFS-UHFFFAOYSA-N 433.869 4.448 0 50 IIAA COC(=O)C(C)(C)[C@H]1c2cc(Br)ccc2OC(=O)[C@H]1C(=O)c1ccccc1 2438152 KIDRWENGXWBOFA-SJORKVTESA-N 431.282 4.150 0 50 IIAA COC(=O)c1ccccc1NC(=O)c1ccc(=O)n(Cc2ccc(Cl)cc2Cl)c1 3041709 RBQCYSMUCDTKGJ-UHFFFAOYSA-N 431.275 4.242 0 50 IIAA CCOc1ccccc1NC(=O)C(F)(F)C(F)(F)C(=O)Nc1ccccc1OCC 8398096 JYOASSXRNYLGDO-UHFFFAOYSA-N 428.382 4.332 0 50 IIAA CCC[C@]1(C2CCN(Cc3ccc4ccccc4c3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 11789003 PHBRFUFXARLZCH-SHQCIBLASA-N 449.595 4.322 0 50 IIAA O=C(c1ccco1)N1CCCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1 11816174 HJZRJHHSRPWCKS-UHFFFAOYSA-N 442.519 4.191 0 50 IIAA C[C@@H](NC(=O)c1ccco1)c1nnc2n1CCN(Cc1ccc(-c3ccccc3)cc1)CC2 12005129 YZHHYDFEEKEVPC-LJQANCHMSA-N 441.535 4.087 0 50 IIAA COc1ccc(-n2cc(CN[C@@H](CC(C)C)C(N)=O)c(-c3ccccc3Cl)n2)cc1 12373537 KKAXVGIOHGVONB-NRFANRHFSA-N 426.948 4.191 0 50 IIAA CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1cc3ccccc3[nH]1)CC2 14750244 YAZYEFWTHKPGBZ-UHFFFAOYSA-N 445.567 4.018 0 50 IIAA Cc1c(C(=O)NCCCc2ccccc2)sc2ncnc(NCCc3ccccn3)c12 14997851 FLEPONGAOZAANI-UHFFFAOYSA-N 431.565 4.412 0 50 IIAA CCOC(=O)c1ccc(N2C(=O)c3ccc(Oc4cccc(NC(C)=O)c4)cc3C2=O)cc1 22205209 CEDSRCMYTASJLQ-UHFFFAOYSA-N 444.443 4.415 0 50 IIAA CCc1ccc([C@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)N2CCCC2)cc1 28293184 MKXDTMCXYRLPSV-QFIPXVFZSA-N 447.535 4.242 0 50 IIAA CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2nc3ccc(F)cc3[nH]2)CC1 53523461 GJSORYZFHJWBQO-UHFFFAOYSA-N 425.504 4.316 0 50 IIAA COc1ccc(-c2cc(C(=O)N[C@H](CCSC)c3nc4ccccc4n3C)n(C)n2)cc1 252488156 ILXYCZWRGZXBJM-LJQANCHMSA-N 449.580 4.207 0 50 IIAA COc1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccc(C)s2)cc1OCC1(C)COC1 299787609 POKZCWIYXIMDFB-LJQANCHMSA-N 445.581 4.302 0 50 IIAA CC[C@@H]1Oc2cc([C@H](C)NCC(=O)Nc3c(C(C)=O)oc4ccccc34)ccc2NC1=O 1875256769 KITXSMWNSNTRRW-UGSOOPFHSA-N 435.480 4.034 0 50 IIAA Cc1ccn2c(NC(=O)C[C@H](NC(=O)OCc3ccccc3)c3ccccc3)nnc2c1 1875265264 ANQARRSHHUWLSZ-FQEVSTJZSA-N 429.480 4.034 0 50 IIAA Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)NCc3ccc(-c4cnc[nH]4)cc3)c12 1875318572 UOLFKQBKHSCMBA-UHFFFAOYSA-N 428.521 4.325 0 50 IIAA COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Cl)cc3)C2=O)cc1OC 1124496 ZCCJHNVYTUHINX-MFOYZWKCSA-N 432.885 4.032 0 50 IIAA O=C(C[C@@H]1C(=O)N(c2ccccc2)C(=O)N1CCc1ccccc1)Nc1ccc(F)cc1 1125682 MKWOEQRXKMLNRS-JOCHJYFZSA-N 431.467 4.234 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2cc(C)ccc2C)cc1 1172154 UFHXVEPZEJXFLA-UHFFFAOYSA-N 448.588 4.392 0 50 IIAA CS(=O)(=O)c1ccc(Cn2c3c(c4cc(F)cc(F)c42)CCC[C@H]3CC(=O)O)cc1 3787135 GMJWAIMJHBTYPD-AWEZNQCLSA-N 433.476 4.266 0 50 IIAA investigational C[C@H]1CN(CC(=O)NCc2nc(-c3ccccc3)cs2)Cc2cc(Cl)ccc2O1 11965042 CQLNNXBURMQOKQ-HNNXBMFYSA-N 427.957 4.363 0 50 IIAA CC(C)c1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCCc4c[nH]cn4)c3n2)cc1 13961268 OSBCBUYXWMSSOQ-UHFFFAOYSA-N 442.445 4.234 0 50 IIAA Cc1ccc(C[C@]2(CCC(=O)N3CCC(OCc4ccccc4)CC3)CCC(=O)N2)cc1 14999571 BGPZDXOYAKMDDG-HHHXNRCGSA-N 434.580 4.174 0 50 IIAA COC(=O)c1ccccc1C(=O)N(C)C[C@H]1CCCN(CCc2ccc(Cl)cc2)C1 15068129 KIVLDCJOCHPCRW-LJQANCHMSA-N 428.960 4.153 0 50 IIAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N(C)Cc1cnn(C)c1C 17096103 BXAUNSPUCHJESL-UHFFFAOYSA-N 428.583 4.463 0 50 IIAA C/C=C(/C)C(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(=O)/C(C)=C/C 31475754 PNTWXEIQXBRCPS-OWQLKOAJSA-N 426.465 4.393 0 50 IIAA C[C@H](Sc1nnc(-c2cccs2)n1[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2)C(=O)N1CCNC1=O 251921344 AVBAIGAJXSPGDG-OLMNGRFOSA-N 445.614 4.036 0 50 IIAA O=C(COc1ccc([C@@H]2CC(c3ccco3)=NN2C(=O)c2cccs2)cc1)N1CCCC1 252507689 WRRNMKBNDRGIBY-FQEVSTJZSA-N 449.532 4.334 0 50 IIAA COCCn1ccc2c(OCC(=O)NCCn3ccc4c(Cl)cccc43)cccc21 263588292 RIJNQUZCQPBDGS-UHFFFAOYSA-N 425.916 4.091 0 50 IIAA C[C@@H](Cc1ccc2ccccc2n1)Sc1nc(C2CC2)nc2c1c(O)nc(=O)n2C1CC1 434791624 CWLWAKMFCMDVNY-ZDUSSCGKSA-N 445.548 4.376 0 50 IIAA O=C(c1ccc(CSc2ccccn2)cc1)N1CCc2nc[nH]c2[C@@H]1c1ccccn1 827972476 JLGWFRGKFXUHJP-QHCPKHFHSA-N 427.533 4.280 0 50 IIAA Cc1cc(C)cc(C2(C(=O)Nc3ccc(S(=O)(=O)NC4=NCCCCC4)cc3)CC2)c1 917569408 UZPNGZMGHTWPHM-UHFFFAOYSA-N 439.581 4.225 0 50 IIAA Cc1noc(C)c1COc1ccc(CC(=O)N2CCN(Cc3ccccc3)[C@H](C)C2)cc1 1460880439 PLTOCDMMNBYYJV-LJQANCHMSA-N 433.552 4.146 0 50 IIAA COc1ccc(CN(C)C(=O)c2cc(-c3ccc(F)cc3)nn2C)cc1Br 2332239375 LOZRCIFBLHZEHE-UHFFFAOYSA-N 432.293 4.270 0 50 IIAA CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1ccccc1 1156668 LUYWBCUNBIWMBO-ZEQRLZLVSA-N 426.516 4.407 0 50 IIAA CCCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc2c1CCCC2 2081964 OZRBKTVQZXTIIL-UHFFFAOYSA-N 433.526 4.472 0 50 IIAA O=C(CSc1ncnc2sc3c(c12)CCCCC3)NCc1ccc2c(c1)OCO2 2845733 GPEVMADZXKDQAN-UHFFFAOYSA-N 427.551 4.097 0 50 IIAA COc1ccc(C)cc1N(CC(=O)Nc1ccccc1F)S(=O)(=O)c1ccc(C)cc1 2979962 WOUBIJWRZSXPFB-UHFFFAOYSA-N 442.512 4.285 0 50 IIAA Cc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(C(C)C)nc(N)n2)n1 12373323 OTZJDWCVGULCNT-QHCPKHFHSA-N 426.524 4.155 0 50 IIAA Cc1ccc(C(=O)N[C@H]2CCCc3c2cnn3-c2cccc(C)c2C)cc1N1CCNC1=O 12707169 QAJGVTXRJCYFKX-NRFANRHFSA-N 443.551 4.135 0 50 IIAA COc1ccc(CCN2C[C@H](C(=O)NC3c4ccccc4-c4ccccc43)CCC2=O)cc1 12716677 HTRDPVGYPNPMAB-HXUWFJFHSA-N 440.543 4.363 0 50 IIAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN1CCC[C@@H](C(=O)N2CCOCC2)C1 12761807 DHLDUEUWGRGJNB-XMMPIXPASA-N 445.563 4.388 0 50 IIAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NCCC(C)C)cc12 14741385 DRUBPKGYGQHBRO-AEFFLSMTSA-N 444.576 4.445 0 50 IIAA O=C1C[C@@H](N2CCN(c3ccc(Cl)cc3)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1 19720567 QZFUVBQRVIYKQD-GOSISDBHSA-N 438.742 4.101 0 50 IIAA COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2ccc(O)cc2)CC(=O)O4)cc1O 217671781 DZZMCXMLGHKYLT-HNNXBMFYSA-N 446.411 4.026 0 50 IIAA biogenic O=C(NC1(Cc2ccc(Cl)cc2)CC1)[C@H]1CC(=O)N(c2nc3ccccc3s2)C1 1857728825 NQJJPYBSFWJBKY-HNNXBMFYSA-N 425.941 4.194 0 50 IIAA O=C(NCc1nc(-c2ccco2)n[nH]1)N[C@H](c1cccc(C(F)(F)F)c1)C1CCOCC1 1875258047 FNOULRDYLXMKGU-SFHVURJKSA-N 449.433 4.051 0 50 IIAA O=C(NC[C@@H]1Cc2ccccc2CN1C(=O)c1cc2ccccn2c1)c1occ2c1CCC2 1875354831 QFXYBRIKPRMFFS-QHCPKHFHSA-N 439.515 4.018 0 50 IIAA Cc1cc(-c2nnc(-c3cccc(C(F)(F)F)c3)o2)cc(S(=O)(=O)N(C)C)c1C 2325723190 DBFQLRZHQJKYPH-UHFFFAOYSA-N 425.432 4.290 0 50 IIAA COCc1nccc([C@H]2CCCN(CC(=O)N3c4ccccc4CCc4ccccc43)C2)n1 2325748896 MKGIDJJUZAPKPH-QFIPXVFZSA-N 442.563 4.266 0 50 IIAA CCN(CC)C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 637914 ZHQVGYKTDRWQCW-UHFFFAOYSA-N 427.595 4.287 0 50 IIAA COc1ccc(CN2C(=O)N(c3ccccc3)C(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)cc1 1125749 WZGGDLFPBQERCX-QFIPXVFZSA-N 447.466 4.201 0 50 IIAA O=C(Cc1ccc(Br)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 1151416 FDNMXKASTFBBBW-UHFFFAOYSA-N 427.264 4.359 0 50 IIAA CC[C@@H](NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)Nc1cccc(OC)c1 1174810 CTCUUWMRSZVDDQ-OAQYLSRUSA-N 431.492 4.095 0 50 IIAA Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCc4c(C)nn(C)c4C)c3n2)cc1 2753622 JPAMRNLSRNZPEJ-UHFFFAOYSA-N 442.445 4.004 0 50 IIAA COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@](CO)(Cc2cccc(Cl)c2)C1 12198030 CGQIGGKKNDUGOE-HXUWFJFHSA-N 444.380 4.008 0 50 IIAA CC[C@H](NC(=O)CCc1nnc(Cc2cc(OC)ccc2OC)o1)c1ccc(F)cc1 12576731 FGHBZUJNMIWNHD-IBGZPJMESA-N 427.476 4.017 0 50 IIAA N=C1S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C(=O)N1c1ccc2c(c1)OCO2 13520870 HMHHYXVEIIMULW-ZSJQBNEXSA-N 434.429 4.429 0 50 IIAA COc1ccc(NS(=O)(=O)c2ccc(NC(=S)Nc3cccc(OC)c3)cc2)cc1 13936369 QBOJZKTYQFIHFQ-UHFFFAOYSA-N 443.550 4.314 0 50 IIAA COc1cc2c(cc1OC)[C@@H](C)N([C@H]1CC(=O)N(c3cccc4ccccc34)C1=O)CC2 245329227 YJJJOTODILVMKC-ZHRRBRCNSA-N 430.504 4.108 0 50 IIAA CN(C)Cc1ccc([C@@H]2CCCN2C(=O)c2ccc3sc4c(c3c2)CCNC4=O)cc1 952989249 RFVBVQNIBZHGIQ-NRFANRHFSA-N 433.577 4.226 0 50 IIAA CC[C@H]1Oc2cc([C@@H](C)NCC(=O)Nc3c(C(C)=O)oc4ccccc34)ccc2NC1=O 1875256767 KITXSMWNSNTRRW-FZKQIMNGSA-N 435.480 4.034 0 50 IIAA Cc1ccc(NC(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)cc1O[C@H](C)C(=O)O 1875257458 MARBNBPICPZLEE-XMSQKQJNSA-N 446.503 4.347 0 50 IIAA C[C@@](CC(=O)Nc1ccc([C@H]2CCC(=O)N2)cc1)(C(=O)O)c1ccc(Cl)c(Cl)c1 1875323217 BPRBCFCOTICXAO-UTKZUKDTSA-N 435.307 4.316 0 50 IIAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OCC(=O)N[C@H]1CCS(=O)(=O)c2ccc(Cl)cc21 2325739214 UPHBTCQDRGASHN-JZGRTCEGSA-N 427.994 4.152 0 50 IIAA Cc1nc(CN2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)n[nH]1 2325821094 BIWPJTCDWZBOFO-HXUWFJFHSA-N 432.915 4.053 0 50 IIAA Brc1cnccc1CCN1C[C@H]2CC[C@H]1[C@@H]1CN(Cc3ccccc3)C[C@@H]21 2325879896 LOZDXYLYPKYODJ-SRUXOGRHSA-N 426.402 4.229 0 50 IIAA Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N(C)Cc4cn(C)nc4C)c3N2)cc1 647221 KVKUHORDIPPNRA-MOPGFXCFSA-N 446.477 4.166 0 50 IIAA COc1ccc(CCN2C(=O)c3ccc(C(=O)OCc4ccc(C)cc4)cc3C2=O)cc1 937839 YSALLXPUGKFPTA-UHFFFAOYSA-N 429.472 4.199 0 50 IIAA COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Cl)c1O 1008216 QPDISMXOEPGZAZ-SXGWCWSVSA-N 432.885 4.038 0 50 IIAA C[C@H](C(=O)Nc1ccccc1Br)N1c2cccc3cccc(c23)S1(=O)=O 1111025 AIDINPFWWZLQCB-GFCCVEGCSA-N 431.311 4.138 0 50 IIAA O=C(c1cccc(F)c1)N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3Cl)on2)CC1 1126435 DSFILYOSYSWMOU-UHFFFAOYSA-N 448.281 4.386 0 50 IIAA O=C(NCCc1ccccc1)/C(=C/c1ccco1)NC(=O)c1cccc(Br)c1 2117556 RDPSLEYBWWXWTD-HKWRFOASSA-N 439.309 4.172 0 50 IIAA O=C(N[C@@H](C(Cl)(Cl)Cl)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 3129969 ZZYSDLAPCBVEJV-CQSZACIVSA-N 427.136 4.240 0 50 IIAA CCOc1ccc(NC(=O)c2ccc(CNS(=O)(=O)c3cccc(Cl)c3)cc2)cc1 8441866 PVEJGMZKFRFQBK-UHFFFAOYSA-N 444.940 4.470 0 50 IIAA Cc1cc(C(=O)N(C)[C@@H](Cc2ccccc2)C2CCN(C[C@H]3CC=CCC3)CC2)n(C)n1 11782990 AYSSXVPSIPTJDW-ZCYQVOJMSA-N 434.628 4.480 0 50 IIAA O=S(=O)(Nc1ccc(N2CCC(NCCc3cccs3)CC2)cc1)c1ccccc1 11785335 JDYMYXOEAVSTKF-UHFFFAOYSA-N 441.622 4.350 0 50 IIAA CCC[C@@]1(C2CCN(Cc3ccc4ccccc4c3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 11789002 PHBRFUFXARLZCH-SQHAQQRYSA-N 449.595 4.322 0 50 IIAA O=C(Cc1ccccc1)Nc1ccnn1C1CCN(Cc2cccn2-c2cccnc2)CC1 12303725 VBRQKYINTRJIOJ-UHFFFAOYSA-N 440.551 4.087 0 50 IIAA COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)Cn1nc2ccccc2n1 12573148 WISZJAYBDQCOAB-AREMUKBSSA-N 437.503 4.096 0 50 IIAA O=C(Nc1ccccc1F)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 16488255 ANGXUHUCBPZCHE-GFCCVEGCSA-N 431.316 4.172 0 50 IIAA Cc1ccc(NC(=O)Cn2nc(-c3ccc(C)c(NC(=O)C(C)C)c3)ccc2=O)cc1C 16624353 CKPXYCPOLJYDRT-UHFFFAOYSA-N 432.524 4.069 0 50 IIAA Cc1ccc(-c2cc3c(=O)n(CCNC(=O)c4cc(Cl)ccc4F)ccn3n2)cc1C 169775948 NAJRIRKMDOPBBT-UHFFFAOYSA-N 438.890 4.002 0 50 IIAA CC(C)(C)OC(=O)[C@@H](N)CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1 514287233 IKBJPGWJMCFUFR-QHCPKHFHSA-N 430.548 4.154 0 50 IIAA 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 888090880 YOIYNKDARMAMBK-SWXNCQPZSA-N 448.600 4.070 0 50 IIAA O=C(Nc1ncc(Cc2ccc(Cl)cc2F)s1)N1CCC(Oc2cnccn2)CC1 1875257998 PORDXALJYZZQSE-UHFFFAOYSA-N 447.923 4.392 0 50 IIAA Cc1cc(C(=O)NC2CC3(CCN(C(=O)c4nc(C)n5ccccc45)CC3)C2)cc(C)c1F 1875326597 GDEFQUXJOLTMJY-UHFFFAOYSA-N 448.542 4.213 0 50 IIAA Cn1ncc(C(=O)N[C@H]2C[C@@]23CCc2cc(Br)ccc23)c1Cc1ccccc1 2325840457 AVQIQAUGMPKWNZ-JTHBVZDNSA-N 436.353 4.160 0 50 IIAA Cc1occc1C(=O)N1CCC([S@](C)(=O)=NC(=O)[C@@H]2CC[C@@H]2c2ccc(F)cc2)CC1 2332238675 HIQGBUPOFZWYER-OTTFNGSOSA-N 446.544 4.150 0 50 IIAA O=C(Nc1ccccc1Br)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 633163 YOHAKYQWLIUMEM-FQEVSTJZSA-N 449.304 4.295 0 50 IIAA CCOc1ccc(C(=O)NCc2cccc(CNC(=O)c3ccc(OCC)cc3)c2)cc1 669679 JSWIQOUPFBGEEY-UHFFFAOYSA-N 432.520 4.344 0 50 IIAA CCOC(=O)[C@@H](C)Sc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1 818797 CQSFSFNXDOFOQI-GFCCVEGCSA-N 433.327 4.192 0 50 IIAA CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3cccs3)[C@@H](c3ccco3)C2)cc1 1052999 NXARQWUNNHUZOY-QGZVFWFLSA-N 429.523 4.094 0 50 IIAA O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(N2CCOCC2)cc1 1182944 BJJLODVEWOFRFS-KRXBUXKQSA-N 436.364 4.356 0 50 IIAA COc1ccc(OC)c([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)c(Cl)c2)c1 1190300 XQWQOZPEHOZOCD-LJQANCHMSA-N 431.945 4.097 0 50 IIAA O=C(Cc1cccc(F)c1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CCCO1 12297190 YMCSNAOFVUIEBU-DEOSSOPVSA-N 442.550 4.427 0 50 IIAA CCn1ncc(CN(CC2CCN(C3Cc4ccccc4C3)CC2)C[C@@H]2CCCO2)c1C 12465688 XZBLLSABPWNJAT-MHZLTWQESA-N 436.644 4.072 0 50 IIAA COc1ccc(-c2nn(-c3ccccc3F)cc2CN2CCC[C@@H](c3nncn3C)C2)cc1 19227014 MXNKUQZYWCAANX-LJQANCHMSA-N 446.530 4.195 0 50 IIAA CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(/C=C/c3n[nH]c4ccccc34)cc2)CC1 116620294 YVUSNVIMBHNBQQ-JLHYYAGUSA-N 432.524 4.426 0 50 IIAA O=C(COc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)c1ccc(Cl)cc1 239038466 DGOVMYSXRBQODL-BJFYZAGBSA-N 433.891 4.159 0 50 IIAA C[C@@H]1[C@@H](N2C(=O)[C@@](NC(=O)CCC3CCCCC3)(C(F)(F)F)N=C2O)CCC[C@H]1C 245254805 CDTOJBWUWRECHM-URYASSDKSA-N 431.499 4.303 0 50 IIAA Cc1nn(-c2ccccc2Cl)c2sc(C(=O)N3CCCC[C@H]3c3nc(O)n[nH]3)cc12 328592013 NFAMHOPFPRAKHC-HNNXBMFYSA-N 442.932 4.240 0 50 IIAA CC[C@@H]1Oc2cc([C@@H](C)NCC(=O)Nc3c(C(C)=O)oc4ccccc34)ccc2NC1=O 1875256766 KITXSMWNSNTRRW-ACJLOTCBSA-N 435.480 4.034 0 50 IIAA Cc1ccc([C@H](OC[C@@H](O)CN2CCc3cc(C(=O)N(C)C)ccc32)c2ccccc2)cc1 1875264727 ZDACSIHJDVLCPP-AHKZPQOWSA-N 444.575 4.226 0 50 IIAA CCc1ncnc(N(C)CC2CCN(C(=O)c3[nH]c4cc(F)ccc4c3C)CC2)c1F 1875330407 QJFDWBLDWHOVDL-UHFFFAOYSA-N 427.499 4.096 0 50 IIAA CCOc1cc([C@H]2NC(=S)NC(C)=C2C(=O)OC)cc(Cl)c1OCc1ccccc1 1121320 NLKUSEXDEHWVGF-LJQANCHMSA-N 446.956 4.284 0 50 IIAA O=C(c1cc(COc2ccc(F)cc2Cl)on1)N(Cc1ccncc1)C[C@H]1CCCO1 11816557 ADLLWCUWULNRHD-QGZVFWFLSA-N 445.878 4.263 0 50 IIAA C[C@@H]1CN(CCC(=O)N2CCCC[C@@H]2c2nc3cc(F)ccc3[nH]2)Cc2ccccc2O1 12078474 CDGNBWWVLIWAKE-VGOFRKELSA-N 436.531 4.429 0 50 IIAA O=C(NCc1ccccn1)c1cc2cc(C3(O)CCN(Cc4cccs4)CC3)ccc2o1 14976246 HLYZFTQPUDVXON-UHFFFAOYSA-N 447.560 4.303 0 50 IIAA Cc1cccc2c(NCc3ccccc3F)nc(CNS(=O)(=O)c3cccs3)nc12 15004848 RATPOGRNVJLUFK-UHFFFAOYSA-N 442.541 4.229 0 50 IIAA O=C(NCc1ccccc1)/C(=C\c1ccco1)NC(=O)c1ccccc1Br 16115354 JCSWXUGTGSRVJA-CPNJWEJPSA-N 425.282 4.129 0 50 IIAA COc1cc(-n2ccc3c(cnc4c(-c5ccccc5)c(C)nn43)c2=O)cc(OC)c1OC 19818815 JPSJNTJVADHXMF-UHFFFAOYSA-N 442.475 4.035 0 50 IIAA O=C(CSc1nc2ccccc2[nH]1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 37867405 RJNLVVKANFGPEU-UHFFFAOYSA-N 436.459 4.149 0 50 IIAA C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)N[C@H]2CCSc3ccccc32)cc1 248063054 DGNRCPDHLFRQQP-UZLBHIALSA-N 430.595 4.217 0 50 IIAA C[C@H]1CN(c2ccc(C(F)(F)F)cc2)C[C@H](C)N1C(=O)c1nnc(O)c2ccccc12 426180380 YVRYQCFMFWJCPM-KBPBESRZSA-N 430.430 4.094 0 50 IIAA CCN(CC)CCO[C@H]1CCN(C(=O)Cn2c(-c3ccc(C)cc3)csc2=S)C1 1875261657 IPIOVZMETMOYQN-IBGZPJMESA-N 433.643 4.214 0 50 IIAA O=C1OCc2c(Br)c(Br)c(Br)c(Br)c21 622828 VJPFNMREYDOHSR-UHFFFAOYSA-N 449.718 4.407 0 50 IIAA CCOC(=O)c1c(NC(=O)c2ccccc2OC)sc(C(=O)N2CCCCC2)c1C 709987 GTAPACYKMNNOAG-UHFFFAOYSA-N 430.526 4.120 0 50 IIAA COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1OC 1166192 VIKPRROJTDQLBR-UHFFFAOYSA-N 440.521 4.374 0 50 IIAA Cc1cc(NC(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)ccc1Br 1170187 CJKQOJBMDMCGIT-UHFFFAOYSA-N 439.375 4.286 0 50 IIAA COc1ccc(CNC[C@H](CO)[C@@]2(Cc3ccccc3)CCOC(C)(C)C2)cc1OC 4831855 VEUHOUAMXIFPBM-ATIYNZHBSA-N 427.585 4.220 0 50 IIAA COCCN(Cc1ccc(OC)cc1F)C[C@@H]1CCCN(C2Cc3ccccc3C2)C1 11840941 MAZMLLXDDNMQTA-FQEVSTJZSA-N 426.576 4.162 0 50 IIAA Cc1cc(C)nc(-c2cccc3c2O[C@@H](CNC(=O)CCc2c[nH]c4ccccc24)C3)n1 12128804 SQHDYBOUCHSLNB-HXUWFJFHSA-N 426.520 4.294 0 50 IIAA Cc1ccccc1-c1ccc(CN2CCC[C@H](n3cc(C(=O)N4CCCC4)nn3)C2)cc1 12212438 SDSAAMPKFKMNHO-QHCPKHFHSA-N 429.568 4.327 0 50 IIAA CN(CCOc1ccccc1)C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 12298180 ASFMDVAADKUQJG-UHFFFAOYSA-N 445.563 4.276 0 50 IIAA Cc1ccc2c(CC(=O)N[C@@H]3CCCc4c3cnn4-c3ccc(F)cc3F)cc(=O)oc2c1 12596255 ITXBQZQMUHQJAN-HXUWFJFHSA-N 449.457 4.302 0 50 IIAA COc1ccc([C@H](C)N(C)C(=O)C2CCN(c3nc(C)c4ccc(OC)cc4n3)CC2)cc1 14884925 QQGJPGGMPJSMJF-SFHVURJKSA-N 448.567 4.391 0 50 IIAA COc1ccc(C[C@]2(CCC(=O)NCCc3ccc(C(F)(F)F)cc3)CCC(=O)N2)cc1 15068748 HFSGEHCNGWWGRL-QHCPKHFHSA-N 448.485 4.044 0 50 IIAA O=C(Nc1cccc2ccccc12)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 101465271 QGXRMOATNJAHIP-RSAWAZGESA-N 438.527 4.421 0 50 IIAA Cc1cc(C)cc(NC(=O)c2ccc(Cn3ccn4nc5c(c4c3=O)CCCC5)cc2)c1 169760255 KDJWGNIANRBYPN-UHFFFAOYSA-N 426.520 4.292 0 50 IIAA CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)c1 221949366 ZYWUURDMVVCBPO-NFJMJWFLSA-N 448.357 4.493 0 50 IIAA CC(=O)N1N=C(c2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2)C[C@H]1c1ccco1 225514586 RQCQHIVRRTUKLT-FQEVSTJZSA-N 443.912 4.431 0 50 IIAA CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc(OC)c4)[C@H]3C2=O)cc1 239347323 MSOIFKSYWYSVLK-WXFUMESZSA-N 444.487 4.145 0 50 IIAA CN(C)Cc1ccc([C@@H]2CCCCN2C(=O)C2CCN(C(=O)C3CCCC3)CC2)cc1 1506399960 KXXCBCFMKYPJDV-DEOSSOPVSA-N 425.617 4.231 0 50 IIAA Cc1ccc(N2CCN(S(=O)(=O)c3cc(C)c(Br)cc3Cl)CC2)cc1 1775967692 RZAMTBUTVABQJL-UHFFFAOYSA-N 443.794 4.230 0 50 IIAA COc1ccc(-c2cn(CCCCNC(=O)C(F)(F)/C=C/c3ccccc3)nn2)c(F)c1 2325870998 YISZMJSEBHYHGP-VAWYXSNFSA-N 444.457 4.338 0 50 IIAA COc1ccc(-c2ccc(CCC(=O)N[C@H](Cc3cccc(Cl)c3)C(=O)O)o2)cc1 2325877329 OUMFAYMDTASTAG-HXUWFJFHSA-N 427.884 4.353 0 50 IIAA O=C(CSc1nnc(CCc2ccccc2)n1-c1ccc(Cl)cc1)N1CCCC1 1111610 APHLVHDPLQBVKS-UHFFFAOYSA-N 426.973 4.420 0 50 IIAA COc1ccc(CCNC(=O)COc2ccc(C(C)C)cc2Br)cc1OC 1139657 OMXKEZYBYXMYFM-UHFFFAOYSA-N 436.346 4.327 0 50 IIAA O=C(N[C@H](C(Cl)(Cl)Cl)S(=O)(=O)c1ccccc1)c1ccccc1Cl 2674921 NODDGBOFSUNCTA-AWEZNQCLSA-N 427.136 4.240 0 50 IIAA Cc1cc(NC(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)ccc1Br 2978440 HJSGIVODZSKLQX-UHFFFAOYSA-N 445.766 4.124 0 50 IIAA Cc1cc(F)ccc1NC(=O)CC[C@H]1CCCN(C(=O)Cc2ccc3c(c2)OCO3)C1 11767302 ZFBFYXMYGYOAKM-QGZVFWFLSA-N 426.488 4.063 0 50 IIAA Cc1cccc(N2CCN(Cc3nc(C(c4ccccc4)c4ccccc4)no3)CC2)n1 11842728 BJISCGPOAPMEPU-UHFFFAOYSA-N 425.536 4.275 0 50 IIAA COc1cccc(CC2(CO)CCN(Cc3cc(F)ccc3-n3nc(C)cc3C)CC2)c1 12297792 DTEXIYUSULQFOF-UHFFFAOYSA-N 437.559 4.454 0 50 IIAA O=C(C1CC1)N1CCC(Oc2ccc(C(=O)N3CCCC[C@@H]3c3cccnc3)cc2)CC1 12308734 OIIUEUCJPSEHBA-XMMPIXPASA-N 433.552 4.229 0 50 IIAA O=C(Cc1ccccc1)Nc1ccnn1C1CCN(Cc2cccn2-c2nccs2)CC1 14962372 SBCHXPYHNRBBSS-UHFFFAOYSA-N 446.580 4.149 0 50 IIAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(C(=O)c2ccsc2)CC1 15073494 BLVFOGYKOGAIDD-UHFFFAOYSA-N 425.514 4.075 0 50 IIAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1 77360422 DXSYYBWVMLQXLJ-HNNXBMFYSA-N 444.915 4.348 0 50 IIAA Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1Cl 101696729 UZFWYYBJRMHIEX-RGBOINFLSA-N 436.939 4.229 0 50 IIAA aggregator Cc1ncsc1COC(=O)c1cc(I)ccc1Br 170593431 PALBAPAWWUNNNT-UHFFFAOYSA-N 438.084 4.176 0 50 IIAA NC(=O)CNC(=O)c1ccc(NCc2ccccc2Oc2ccc(F)cc2Cl)cc1 170616142 FCUXBSUAOYLNJD-UHFFFAOYSA-N 427.863 4.099 0 50 IIAA O=C(Oc1cccc2cccnc12)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1 245377520 MAPLVLOABLTMIV-PWCQDKJGSA-N 436.467 4.012 0 50 IIAA C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)N3c4ccccc4C[C@H]3C)ccc2Cl)C1 252214994 XJWRPMPSJBGOOU-JKSUJKDBSA-N 432.973 4.352 0 50 IIAA C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CN2CC[C@H](Oc3ccccc3Cl)C2)C1=O 1875289997 FEEIWSZDNWAVQY-CPJSRVTESA-N 449.938 4.371 0 50 IIAA C[C@@H](NC(=O)c1n[nH]c2ccccc12)C(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1 2325711047 VSQSYVFZPVBXAE-GFCCVEGCSA-N 439.928 4.021 0 50 IIAA COC(=O)[C@H](NC(=O)c1cc2sc(Cl)cc2[nH]1)c1ccc(Br)cc1 2325826969 QWFIHAFZIPMXIT-CQSZACIVSA-N 427.707 4.289 0 50 IIAA Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N(C)Cc4cn(C)nc4C)c3N2)cc1 647225 KVKUHORDIPPNRA-RTBURBONSA-N 446.477 4.166 0 50 IIAA CCOC(=O)c1c(N[C@H](NC(=O)C(C)C)C(Cl)(Cl)Cl)sc(C(C)=O)c1C 822191 UXILBUOBLIMHFF-HNNXBMFYSA-N 443.780 4.316 0 50 IIAA Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)NC1CCCCC1 832274 DFZGXJMUNLWERK-UHFFFAOYSA-N 427.975 4.092 0 50 IIAA CCOc1cc(C2C(C(=O)OC)=CN(C3CCCCC3)C=C2C(=O)OC)cc(Cl)c1O 1118104 LTZSCAVXFFCAMU-UHFFFAOYSA-N 449.931 4.290 0 50 IIAA COc1ccc(CNC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1 1144450 OZFNPTTWQZOMKA-UHFFFAOYSA-N 430.533 4.351 0 50 IIAA CCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)cc2C)sc2c1CCCCC2 2082130 ZOWXXPQURYLOHX-UHFFFAOYSA-N 429.464 4.356 0 50 IIAA Cc1ccc(S(=O)(=O)Oc2cccc(/C=C3/N=C(c4ccccc4F)OC3=O)c2)cc1 2822786 TVCRJJURTRDUOP-KGENOOAVSA-N 437.448 4.246 0 50 IIAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCSc2ccc(Cl)cc2)cc1 2856885 QWDUEJSEYQIOEO-UHFFFAOYSA-N 426.991 4.491 0 50 IIAA O=C(c1cnn2c1N[C@H](c1ccco1)C[C@@H]2C(F)(F)F)N1CCN(c2ccccc2)CC1 3012923 HJRMRSMWWPFLOC-PKOBYXMFSA-N 445.445 4.099 0 50 IIAA Cc1ccc(C)c(NC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)C[S@@]3=O)c1 6577706 MWYJZRBSCGEUEY-WJOKGBTCSA-N 436.508 4.349 0 50 IIAA CCOC(=O)[C@@]1(Cc2ccccc2C)CCCN(C(=O)c2ccc(N3CCCC3=O)cc2)C1 11769428 DHHOPVPDXXPXJK-HHHXNRCGSA-N 448.563 4.150 0 50 IIAA CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2ccc(OC)c(OC)c2)CC1 11934741 MDIXUDJWURYUAR-UHFFFAOYSA-N 427.541 4.100 0 50 IIAA CCN(C[C@@H]1CCCN(CCc2cccc(F)c2)C1)C(=O)c1ccc(C(=O)OC)cc1 12092447 KJBRRHNBDKRETL-HXUWFJFHSA-N 426.532 4.029 0 50 IIAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc3ncccn3n2)c(F)c1 12202187 ZHAHLWWSJCREDB-XMMPIXPASA-N 441.466 4.146 0 50 IIAA CC(=O)c1cccc(CN2CCC[C@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c1 12440792 GGGFUHBWIJFDNS-RUZDIDTESA-N 447.623 4.226 0 50 IIAA Cc1nn(C)cc1[C@@H](C)NC(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 12459442 YYRXIBBNPKBYHB-HXUWFJFHSA-N 446.595 4.305 0 50 IIAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)[C@H]2Cc3ccccc3O2)CC1 12748193 ONHRGYNNRWSOQA-OAQYLSRUSA-N 427.928 4.058 0 50 IIAA COC(=O)c1cccc(C(=O)NC[C@H]2Cc3cc(-c4ccccc4C(C)=O)ccc3O2)c1 14989566 GPKHBUDYLXHQEU-OAQYLSRUSA-N 429.472 4.076 0 50 IIAA CC[C@@H](C(=O)Nc1ccc2c(c1)OCO2)n1nc(-c2ccccc2)c2c(c1=O)CCCC2 20095410 WJQIQFYJDWYKPM-FQEVSTJZSA-N 431.492 4.108 0 50 IIAA CCc1nc2ccc(Cl)cn2c1C(=O)N1CCO[C@H](c2cccc(OC(F)F)c2)C1 462274291 SYEPXMAYBVWKKJ-KRWDZBQOSA-N 435.858 4.365 0 50 IIAA Cc1c(Cl)cccc1NC(=O)C[C@@H]1Cc2c(O)nc(SCCC(C)C)nc2NC1=O 1848442687 FPUCPTNSJYVUOX-ZDUSSCGKSA-N 448.976 4.422 0 50 IIAA CCOc1ccccc1N(CC(=O)Nc1ccc(F)cc1F)S(=O)(=O)c1ccccc1 1128087 KWBXKGIPJITQSG-UHFFFAOYSA-N 446.475 4.198 0 50 IIAA CN(Cc1cccc(OC2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)c1)Cc1ncc[nH]1 12242464 UREQGBGERNQJQI-CMDGGOBGSA-N 448.542 4.264 0 50 IIAA Cc1ccccc1CN1CCC(CN(C[C@@H]2CCCO2)C(=O)c2scnc2C)CC1 12303867 RLDZVPBHMDVEKT-QFIPXVFZSA-N 427.614 4.293 0 50 IIAA Cc1ccccc1C(=O)N1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1 12752527 CJDZKIJJNIYOEV-UHFFFAOYSA-N 432.524 4.076 0 50 IIAA CCCN(CC1CC1)C(=O)c1cnn(-c2nccc(-c3cc(C)sc3C)n2)c1COC 14953558 GRYVCTOWMONHGM-UHFFFAOYSA-N 439.585 4.416 0 50 IIAA O=C(CCOc1ccccc1)N1CC[C@H]2[C@H](CCCN2C(=O)Cc2ccccc2Cl)C1 14992027 MSDJDHMUNVQHDM-OFNKIYASSA-N 440.971 4.191 0 50 IIAA Cc1ccccc1N(CC(=O)N[C@@H]1C[C@H]2CC[C@H]1C2)S(=O)(=O)c1ccc(Cl)cc1 101468282 ZWLYMXICLVEZPH-ABSDTBQOSA-N 432.973 4.149 0 50 IIAA C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(Cl)cc4)c3)C(=O)[C@H]21 239433645 YGJHETJKGOEWDE-RFVSGWPVSA-N 437.879 4.081 0 50 IIAA Cc1ccc([C@H]2CN(S(=O)(=O)c3ccc(C)cc3)C3(COC3)N2Cc2ccccc2)cc1 258833845 MHZMZLLFIUTVCB-RUZDIDTESA-N 448.588 4.278 0 50 IIAA O=C(NCCOc1ccccc1)[C@@H]1CC[C@@H](n2cc(COc3ccc(Cl)cc3)nn2)C1 1875333755 KEPSGSLORMEJEF-YLJYHZDGSA-N 440.931 4.047 0 50 IIAA O=C(CCC(=O)N1CCc2c(cccc2NC(=O)Nc2ccccc2)C1)Nc1nccs1 2325725714 HILXLWAYLPDAJL-UHFFFAOYSA-N 449.536 4.091 0 50 IIAA CC(=O)c1[nH]c(C)c(C(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N2[C@H]3CCC(C)C)c1C 2356156578 ISXMJSXDLYZVJC-ANULTFPQSA-N 427.589 4.112 0 50 IIAA COc1ccc(OC)c(NC2=C(Cl)C(=O)N(c3cc(Cl)ccc3Cl)C2=O)c1 941293 RLFHPXVLWKOASJ-UHFFFAOYSA-N 427.671 4.446 0 50 IIAA COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](OC)c2ccccc2)cc1 1151236 UCWBLAVHQIKRPE-QFIPXVFZSA-N 440.521 4.131 0 50 IIAA CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(Br)cc2)N2C(=O)CCSC2=N1 2486140 LFHYSYJSKNOHFR-QGZVFWFLSA-N 437.359 4.299 0 50 IIAA CC(C)(C)c1ccc(OCc2ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)cc1 2762966 QVXRNQIBBUFDKW-UHFFFAOYSA-N 438.549 4.463 0 50 IIAA O=C(NCCSc1ccccc1)c1ccc(C(=O)NCCSc2ccccc2)nc1 2812256 QMYRGYXLBVRAKP-UHFFFAOYSA-N 437.590 4.126 0 50 IIAA O=C(COc1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1)c1ccc(Br)cc1 13858301 WXIDKYMCUOOFRR-KDURUIRLSA-N 440.293 4.166 0 50 IIAA CC[C@@H](C)N1CCC2(CC1)C(=O)N(CCCc1cccnc1)C(=O)N2Cc1ccccc1 14538511 CIVWRFARXJSJPZ-OAQYLSRUSA-N 434.584 4.112 0 50 IIAA COc1ccc(C[C@@]2(CCC(=O)N[C@H](c3ccccc3)c3ccco3)CCC(=O)N2)cc1 14885877 OJBGNHRMUIVAQX-CLJLJLNGSA-N 432.520 4.166 0 50 IIAA CCOc1ccc(NC(=O)[C@@H]2[C@@H](C(=O)O)ON(c3ccccc3)[C@@H]2c2ccccc2)cc1 15022523 LWVYEWWEIPRHFH-ZRBLBEILSA-N 432.476 4.286 0 50 IIAA CCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(OC)c(OC)c3)N2C1=O 23550036 WUQWHTANBXFKFN-WMZHIEFXSA-N 433.508 4.264 0 50 IIAA CCS(=O)(=O)c1ncc(CN2CCCC[C@H]2c2cccnc2)n1CCc1ccccc1 55212177 NFMZEHWSAUYUHN-QHCPKHFHSA-N 438.597 4.042 0 50 IIAA CC(=O)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 245310386 IRFGYOQMQZJKTO-WTGUMLROSA-N 427.287 4.098 0 50 IIAA COc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(C)cc4C)[C@H]3C2=O)c1 245312508 VFKCYELEJVTKDB-WXFUMESZSA-N 428.488 4.363 0 50 IIAA Cc1cc(O)cc(=O)n1CCCC(=O)N1CCC[C@H]1c1nc2ccccc2n1CC(C)C 263587175 CZQFOTIRLNKONM-QFIPXVFZSA-N 436.556 4.012 0 50 IIAA CN(Cc1ccccc1C(F)(F)F)C(=O)[C@H]1CC(=O)N(c2nc3ccccc3s2)C1 1857733062 TVWOQHSBDPXHLW-AWEZNQCLSA-N 433.455 4.327 0 50 IIAA CCN(Cc1ccccc1F)C(=O)N[C@H]1CCN(c2cccc(OC(F)(F)F)c2)C1=O 1875258561 BJECQCCKZHIQGD-SFHVURJKSA-N 439.409 4.061 0 50 IIAA Cc1noc2ncnc(Sc3nnc(CN4CCCCC4)n3-c3ccc(Cl)cc3)c12 1875264914 IIRADRFLQTZPEX-UHFFFAOYSA-N 441.948 4.297 0 50 IIAA O=C(N=c1nc(-c2cccc(C(F)(F)F)c2)[nH]s1)c1cnc(F)c(Br)c1 1875379564 WMMCDDADLVGIOG-UHFFFAOYSA-N 447.211 4.195 0 50 IIAA Cc1c([C@H](C)NC(=O)c2ccc(N3CCO[C@]4(COC(C)(C)C4)C3)nc2)oc2ccccc12 2325825381 NXISIKDRAFXSKD-QYBDOPJKSA-N 449.551 4.402 0 50 IIAA O=C(O)c1ccc(C(=O)N[C@H]2CCN(c3ccccc3OC(F)F)C2)c(C(F)(F)F)c1 2325828072 YAKIODPXJNILTK-LBPRGKRZSA-N 444.356 4.014 0 50 IIAA O=C(N[C@@H]1CCOC1)c1ccc(-c2ccc3[nH]c(O)c(-c4cccs4)c(=O)c3c2)cc1 2356169171 VSQDRSVOMQQYGR-QGZVFWFLSA-N 432.501 4.148 0 50 IIAA COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccnc4)nc3c2)cc1OC 881514 ZPAJRAGTZHRGFV-UHFFFAOYSA-N 434.477 4.034 0 50 IIAA CN(C)S(=O)(=O)c1cc(C(=O)Nc2nc3ccccc3s2)c(Cl)cc1Cl 1074295 OSMYVEQSUJFBGJ-UHFFFAOYSA-N 430.338 4.106 0 50 IIAA CCOc1ccc(NC(=O)CSc2nnc(Cc3ccc(OC)cc3)n2CC)cc1 1144622 BMALMKLWLOWVIJ-UHFFFAOYSA-N 426.542 4.027 0 50 IIAA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(C)c(C)c4)cc3n2)cc1 1410562 AXMBBDNRQPTXDF-UHFFFAOYSA-N 445.548 4.481 0 50 IIAA COCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1cccc(Br)c1 2851722 YMAUCQQIZILVAD-SFHVURJKSA-N 428.282 4.137 0 50 IIAA CC(=O)Nc1nonc1N1C(=N)S/C(=C\c2ccc(-c3ccc(F)c(Cl)c3)o2)C1=O 8662686 DUYMFNIQLPDWIR-AWXOTJGISA-N 447.835 4.136 0 50 IIAA O=C(NCCCc1ccccc1)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 11666820 KCGTYSLIMCQJKB-UHFFFAOYSA-N 429.564 4.488 0 50 IIAA CCOC(=O)[C@@]1(Cc2ccccc2C)CCCN(C(=O)Nc2ccc(OC)cc2OC)C1 12055484 NAHPFRFJJKIVAL-RUZDIDTESA-N 440.540 4.432 0 50 IIAA CN(C[C@H](O)COc1ccccc1CN1CCC(c2ccncc2)CC1)C1CCCCC1 12436311 RKMXLBZHEFAEJT-SANMLTNESA-N 437.628 4.465 0 50 IIAA COc1cccc(CNC(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)c1 12439153 SDTNVUFNIHBVHT-UHFFFAOYSA-N 431.536 4.064 0 50 IIAA CC1(C)C[C@H](NCc2cc3cc4c(cc3n(CC3CCCCC3)c2=O)OCO4)CCO1 12570640 AKRLCRUELSCRLA-HXUWFJFHSA-N 426.557 4.358 0 50 IIAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(C(=O)CN2CCCCCC2)C1 15062395 LZUWDAQGGQOTJQ-SFHVURJKSA-N 435.996 4.182 0 50 IIAA CC1([C@@H]2CC[C@@H]3[C@H]4CC[C@H]5CC6(CC[C@]57C[C@]47C(=O)C[C@]3(C)C2)OCCO6)OCCO1 101132375 MWYMQFWKJZGZAP-DLBVOQFUSA-N 430.585 4.475 0 50 IIAA CC(=O)c1ccc(S(=O)(=O)N[C@H](C)c2nc(-c3ccc(Br)cc3)c[nH]2)cc1 170616354 DEZRERUCYQPNSH-GFCCVEGCSA-N 448.342 4.081 0 50 IIAA COc1ccc(-c2cc(C(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)[nH]n2)cc1 253414169 WQOVXVNCVDVXHF-LDTXMFMOSA-N 432.568 4.121 0 50 IIAA biogenic CCn1c(-c2cccc(OC)c2)nc2cc(NC(C)=O)cc(C(=O)NCCc3ccco3)c21 299761645 XEZGLANXJPTFDK-UHFFFAOYSA-N 446.507 4.256 0 50 IIAA COc1cccc([C@H](O)CN(Cc2ccccc2)C(=O)CCCn2c(C)cc(=O)cc2C)c1 813498207 LEXSCSZCWQGFTO-AREMUKBSSA-N 448.563 4.016 0 50 IIAA CCn1cnnc1-c1ccc(C(=O)N(C)[C@@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2O)cc1 1875262489 MZOQGZCKWRKWBT-RBUKOAKNSA-N 431.323 4.002 0 50 IIAA CCc1ccc(-c2csc(NC(=O)[C@H](C)N[C@H](C)C3CCN(C(=O)OC)CC3)n2)cc1 1875263014 ZBMQRVDPHQHCMK-CVEARBPZSA-N 444.601 4.156 0 50 IIAA CCN1CC[C@H]2CC[C@@H](C1)N2C(=O)N[C@@H]1CCCN(c2ccc(Cl)c(Cl)c2)C1 2325827753 PNQYVKMVWQWFAU-NUJGCVRESA-N 425.404 4.230 0 50 IIAA CCN(CC)CC(=O)Nc1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O 856187 IDLSUCMFSLRXEC-UHFFFAOYSA-N 428.330 4.238 0 50 IIAA C[C@@H](NC(=O)c1cc(-c2cccnc2)nc2ccc(Br)cc12)[C@@H]1CCCO1 1073736 LGZNFBJQPHHABD-XCLFUZPHSA-N 426.314 4.357 0 50 IIAA CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccccc4)nc3c2)cc1 1171277 JZCXFTUNQKKETP-UHFFFAOYSA-N 431.521 4.335 0 50 IIAA CCOC(=O)c1c(NC(=O)c2cc(-n3cnnc3)ccc2Cl)sc2c1CCCC2 2871142 FKWHRPCPTQTHDH-UHFFFAOYSA-N 430.917 4.290 0 50 IIAA Cc1c(C(=O)NC[C@@H]2CCC3(CCN(C(=O)CC(C)C)CC3)O2)[nH]c2ccc(Cl)cc12 11910157 SFAXPINJDMADEI-SFHVURJKSA-N 445.991 4.446 0 50 IIAA O=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CCN(CC4CCCCC4)CC3)ccc2o1 14957775 VWFAAQQGPAFWQA-JOCHJYFZSA-N 440.584 4.205 0 50 IIAA CC1=C(C)C[C@@H](C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCC3)[C@H](C(=O)O)C1 19636296 DJLWLETXZADIIA-IAGOWNOFSA-N 442.537 4.146 0 50 IIAA CCCOc1ccc(-c2cc(C(=O)NCCCN3CCOCC3)c3ccccc3n2)cc1 19792343 MFBWICGWWLUTHP-UHFFFAOYSA-N 433.552 4.143 0 50 IIAA COc1ccccc1CN1C[C@@H]2C[C@@H](c3c[nH]nc3-c3cccc(F)c3)N3CCC[C@@]23C1=O 20166435 ZJXRBAIXGCTFMO-NHZRIVAWSA-N 446.526 4.162 0 50 IIAA Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN1CCC(N2CCC[C@H](CO)C2)CC1 20918812 HXDJXYIFRHDISG-KRWDZBQOSA-N 437.506 4.338 0 50 IIAA Cn1nc(-c2ccc(F)cc2)c(Br)c1N1CCN(C(=O)OC(C)(C)C)CC1 220058538 XFZPLXNGKHICFI-UHFFFAOYSA-N 439.329 4.046 0 50 IIAA CC[C@@H](C)n1ncc2c(C(=O)NCCc3nc(-c4ccc(Cl)cc4)n[nH]3)cc(C)nc21 328591587 ZLKGPEYBIRIWEP-CQSZACIVSA-N 437.935 4.122 0 50 IIAA CN(C(=O)[C@@H]1CC(=O)c2ccccc21)c1cccc(NC(=O)[C@@H]2CC(=O)c3ccccc32)c1 475243089 DMYITYDMIUHSIY-DHIUTWEWSA-N 438.483 4.328 0 50 IIAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@@H]2C(=O)N2CCOCC2)cc1F 1775973899 JNLZDULSQJBZQZ-UXHICEINSA-N 435.499 4.039 0 50 IIAA O=C(c1ccc2nn[nH]c2c1)N1CCCCN2CCCC[C@H]2CCc2cccc(c2)OCC1 1857704267 LDPUHXWWBVAQIV-QFIPXVFZSA-N 447.583 4.060 0 50 IIAA O=C(NC(=S)Nc1ccc(F)cc1)c1cc(I)ccc1Cl 724311 HFNZPNHTTBWMHJ-UHFFFAOYSA-N 434.661 4.211 0 50 IIAA O=C(N[C@@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccco1 808649 WPKZMUWXAYFWJL-LBPRGKRZSA-N 427.140 4.346 0 50 IIAA Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N(C)CCc4ccccn4)c3n2)cc1 848668 IUVRAVQVVIXHEB-UHFFFAOYSA-N 439.441 4.433 0 50 IIAA COc1ccc([C@@H]2CC(c3nc4ccccc4[nH]3)=NN2C(=O)CCN2CCCCC2)cc1 1053089 KFMNFPPUAMVWSU-QHCPKHFHSA-N 431.540 4.125 0 50 IIAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSc3ccccc3)cc2)cc1 1167907 KVQVEUKFLLWHHS-UHFFFAOYSA-N 428.535 4.227 0 50 IIAA COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc3oc(-c4cccnc4)nc3c2)c1 1182153 PLFROBARGKWJQL-UHFFFAOYSA-N 434.477 4.034 0 50 IIAA O=C(NCc1ccc2c(c1)OCO2)c1cnn2c(C(F)F)cc(-c3ccc(F)cc3)nc12 2782246 MSDVEPRJTZZILV-UHFFFAOYSA-N 440.381 4.132 0 50 IIAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(Cc3cccc(C(C)=O)c3)CC2)c1 11874337 KKZAAGDFDWBDNF-UHFFFAOYSA-N 436.552 4.177 0 50 IIAA COCCNC(=O)c1ccc(OC2CCN(Cc3c[nH]c4ccccc34)CC2)c(Cl)c1 12472501 JTKBFHMTQBLIHI-UHFFFAOYSA-N 441.959 4.241 0 50 IIAA CN(Cc1ccccc1)C(=O)CCC1CCN(S(=O)(=O)c2ccccc2Cl)CC1 12704261 YIQZHTZGWZNUOI-UHFFFAOYSA-N 434.989 4.180 0 50 IIAA O=C(COc1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1)c1ccc(Br)cc1 17987224 QYDHLFSULMPJBS-OALUTQOASA-N 442.309 4.390 0 50 IIAA CCOc1cccc(N2C(=O)C[C@H](N3CCC(c4nc5ccccc5s4)CC3)C2=O)c1 19519998 MYAKKSBTMLHVKS-FQEVSTJZSA-N 435.549 4.207 0 50 IIAA O=C(CCN1Cc2ccccc2O[C@H](c2ccccc2F)C1)N(CCO)Cc1ccccc1 23128810 DMHKJYBCGLXXJY-SANMLTNESA-N 448.538 4.173 0 50 IIAA C[C@@H]1CN(CCC(=O)N2CCC([C@H](O)c3cccs3)CC2)Cc2cc(Cl)ccc2O1 39362161 JVKUDGHTPWGNNV-MWTRTKDXSA-N 449.016 4.347 0 50 IIAA COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2ccc(O)cc2)CC(=O)O4)cc1O 217671704 DZZMCXMLGHKYLT-OAHLLOKOSA-N 446.411 4.026 0 50 IIAA biogenic C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 239274731 APUMNQOZMQSNLK-YVSUZQSFSA-N 426.395 4.443 0 50 IIAA CN1CCC[C@@H](COC(=O)c2ccc(CNC(N)=O)cc2)[C@H]1c1ccc(C(F)(F)F)cc1 240333493 FDPGNVYSDLXEBN-AZUAARDMSA-N 449.473 4.114 0 50 IIAA CSCC[C@H](C(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 242263273 XXOUFOSNBPATMJ-XFUCYTCISA-N 446.657 4.004 0 50 IIAA Cc1ccc(C2=NN(C(=O)c3cccs3)[C@@H](c3ccccc3NS(C)(=O)=O)C2)cc1 252489109 JFONPMVSYJXIRI-HXUWFJFHSA-N 439.562 4.420 0 50 IIAA COc1ccc([C@H](O)Cn2ccn3nc(-c4ccc(C(C)C)cc4)cc3c2=O)cc1OC 263617206 MSKMCRDAXLEBTM-JOCHJYFZSA-N 433.508 4.037 0 50 IIAA COCc1c(C(=O)N2CCO[C@H](c3ccc(C(F)(F)F)cc3)C2)cnn1-c1ccccc1 466316789 HBOKLIFBZCUKFU-NRFANRHFSA-N 445.441 4.251 0 50 IIAA O=C(C[C@H]1CCc2ccccc2C1)N1CCCN(C(=O)C[C@H]2CCc3ccccc3C2)CC1 487587072 SOBMXFQWRWRLAL-GOTSBHOMSA-N 444.619 4.438 0 50 IIAA FC(F)(F)c1cc(N2CC[C@@H](c3ccccn3)C2)nc(N2CC[C@H](c3ccccn3)C2)n1 798416872 RAMLVFIYKQOIJK-SJORKVTESA-N 440.473 4.273 0 50 IIAA O=C([C@H](Sc1cc(Cl)ccc1Cl)c1ccccc1)N1CC[C@@H](Cc2nn[nH]n2)C1 1875350042 YOGMIJKEXQGUPT-ORAYPTAESA-N 448.379 4.431 0 50 IIAA Cc1cncc(CC(=O)N2CCC[C@@H]([C@@H]3CCCN(C(=O)c4ccc5[nH]ccc5c4)C3)C2)c1 1875360828 MFIYZCXLVLVACF-DNQXCXABSA-N 444.579 4.205 0 50 IIAA COC(=O)c1cc(NC(=O)c2c(-c3ccccc3Cl)noc2C)cc(C(=O)OC)c1 663219 RPLUZKVQVMPDLC-UHFFFAOYSA-N 428.828 4.129 0 50 IIAA COc1ccc(C(=O)COC(=O)c2cccc(NC(=O)c3ccc(OC)c(OC)c3)c2)cc1 990465 UDFMLCREIMSEIU-UHFFFAOYSA-N 449.459 4.004 0 50 IIAA biogenic,in-vitro COc1ccc(-n2nc3ccc(NC(=O)c4c(OC)cccc4OC)cc3n2)cc1Cl 1067930 KGLSFXDTCAMMLS-UHFFFAOYSA-N 438.871 4.352 0 50 IIAA CCOc1ccc(N(CC(=O)Nc2cccc(F)c2)S(=O)(=O)c2ccccc2)cc1 1137692 JLYZICQNWUSNIC-UHFFFAOYSA-N 428.485 4.058 0 50 IIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)c2ccc(C)cc2)cc1 1139531 DILHEYBXPJGDMJ-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA C[C@H](NS(=O)(=O)c1ccc(OCC(=O)NCCC2=CCCCC2)cc1)c1ccccc1 1145762 OBRKSTJCFHHZHN-IBGZPJMESA-N 442.581 4.112 0 50 IIAA CCOc1ccc(CSc2nnnn2-c2ccccc2)cc1-n1nc2ccccc2n1 1429925 VQPXBQLCFNTDLS-UHFFFAOYSA-N 429.509 4.087 0 50 IIAA CC(=O)Nc1cnn(-c2ccc(C(=O)N3CCC(Sc4ccc(F)cc4)CC3)cc2)c1 11869160 LZCNVGPIJFPCDN-UHFFFAOYSA-N 438.528 4.367 0 50 IIAA CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2cc(OC)ccc2OC)CC1 12075951 OJXKQCJWSXNCLH-UHFFFAOYSA-N 427.541 4.100 0 50 IIAA COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3ccco3)c(N3CCCC3)nc2c1 12155373 QOUMENHWAFIDHJ-NRFANRHFSA-N 435.524 4.258 0 50 IIAA COC(=O)CC[C@@H](C)N1CCC(CCC(=O)N2CCC(Cc3ccccc3)CC2)CC1 12458678 FUSRXZUGPLZMNV-OAQYLSRUSA-N 428.617 4.302 0 50 IIAA CC1=C(C)C[C@@H](C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCC3)[C@@H](C(=O)O)C1 19636288 DJLWLETXZADIIA-SJORKVTESA-N 442.537 4.146 0 50 IIAA CCOc1ccc(CN2CCN(C[C@H](O)Cn3c4ccccc4c4ccccc43)CC2)cc1 19891738 OXQRYRABXLSCLE-QHCPKHFHSA-N 443.591 4.372 0 50 IIAA O[C@@H](COc1ccccc1Cl)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 20387422 AQSFPWZOGDCWLN-HSZRJFAPSA-N 436.983 4.487 0 50 IIAA Cc1nc2ccccc2c(C)c1CC(=O)NC1CCN(Cc2nc3ccccc3[nH]2)CC1 170636108 BZVIPGRZHDYUIG-UHFFFAOYSA-N 427.552 4.051 0 50 IIAA Cc1ccccc1-c1cnc(NC(=O)[C@@H](C)NC(=O)c2cc3c(C)nn(C)c3s2)s1 1445074055 LARPKGVNZIBPPA-CYBMUJFWSA-N 439.566 4.132 0 50 IIAA NCc1ccc(-c2cccc(C(=O)N3CCC(C(=O)N4CCc5ccccc54)CC3)c2)cc1 2325873876 XEYKMMSQDUARCV-UHFFFAOYSA-N 439.559 4.254 0 50 IIAA COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1C 1051419 SHIIVCSLQWVGIN-UHFFFAOYSA-N 440.521 4.055 0 50 IIAA O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1 1136112 FQQKSWMORUSJOY-UHFFFAOYSA-N 430.423 4.271 0 50 IIAA CC1=C(C(=O)NCc2ccccc2)[C@@H](c2ccccc2OCc2ccccc2)NC(=S)N1 1142113 PZNXRGFXCRDLFB-XMMPIXPASA-N 443.572 4.375 0 50 IIAA CCOc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3cccc(OCC)c3)n2C)cc1 1160226 MCCICACOCLDEFQ-OAHLLOKOSA-N 426.542 4.399 0 50 IIAA CCCN(Cc1ccc(OC)c(OC[C@H](O)CN(C)Cc2ccccc2)c1)CC1CC1 15079985 WSJLLVCISRWGKI-XMMPIXPASA-N 426.601 4.189 0 50 IIAA O=C(Nc1cccc(F)c1)/C(=C/c1cccnc1)NC(=O)c1cccc(Br)c1 15745748 VLESDOLQOHFIAW-GRSHGNNSSA-N 440.272 4.393 0 50 IIAA COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCC2)c1 16625200 JDQBTCHABZHYEP-UHFFFAOYSA-N 440.974 4.107 0 50 IIAA CCc1c(C)sc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c1C(=O)NCc1ccccc1 17096051 GEIYOMMLXANXFA-MSOLQXFVSA-N 428.554 4.378 0 50 IIAA c1cc2nonc2cc1CN(CCN1CCCCC1)C[C@@H]1CCCN(C2CCCC2)C1 20538545 IGGXSFIFCWMBPU-QFIPXVFZSA-N 425.621 4.165 0 50 IIAA Cc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cnc3ccccn3c2=O)c1 20908658 UHFVTPXABNIVBZ-RUZDIDTESA-N 434.499 4.272 0 50 IIAA CCN1[C@@H](c2ccc(Cl)cc2)[C@@H](CNCc2ccc(OC)c(OC)c2)C[C@@]1(C)CO 55120574 AOPXWEOYZNXQSN-YGOYIFOWSA-N 432.992 4.281 0 50 IIAA CSc1ncc(CN(CC2CCN(Cc3ccccc3C)CC2)C[C@@H]2CCCO2)cn1 55242712 AHYLGJCNLDXCIH-DEOSSOPVSA-N 440.657 4.400 0 50 IIAA O=C(Oc1ccc(Br)cc1)c1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 101881748 MEWAYXKVWYLCJQ-MBZVMHRFSA-N 440.293 4.204 0 50 IIAA C[C@H](Sc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1)C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C 239338656 KWVQAKUXHIUMNS-YPLULLRNSA-N 447.624 4.451 0 50 IIAA COc1cc(OC)c(C(=O)Nc2ccccc2-c2nc3ccccc3nc2O)cc1OC 242087952 WAPLWVFDIHXRLY-UHFFFAOYSA-N 431.448 4.281 0 50 IIAA CN(C)c1ccc(S(=O)(=O)N(C)C)cc1NCc1ccc(Cl)c(C(F)(F)F)c1 328595486 WFQAHBOIEXXTFA-UHFFFAOYSA-N 435.899 4.287 0 50 IIAA CC[C@H](C)N(CC(=O)O)C(=O)CCc1c(-c2ccc(OC)cc2OC)[nH]c2ccccc12 446915833 GWCNMMIYLHXYIQ-INIZCTEOSA-N 438.524 4.496 0 50 IIAA C[C@@H]1C[C@@H](C)CN(c2nc(O)c3c(n2)NC(=O)C[C@@H]3c2ccccc2OC(F)(F)F)C1 822355253 MHPXAABZQUUHKZ-YRGRVCCFSA-N 436.434 4.037 0 50 IIAA Cn1cccc1-c1cc(C(=O)N2CCC(c3cc(-c4ccccc4Cl)n[nH]3)CC2)n[nH]1 952968208 BBQHGDQTENHXDT-UHFFFAOYSA-N 434.931 4.479 0 50 IIAA COc1ccc2[nH]cc([C@@H](C)CNC(=O)Nc3ccc(S(=O)(=O)C(C)C)cc3)c2c1 1875352046 RHHDACDTTNPWND-HNNXBMFYSA-N 429.542 4.284 0 50 IIAA O=S(=O)(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1ccc2ccccc2c1 646704 WREPZMBMGIKFDE-UHFFFAOYSA-N 444.578 4.252 0 50 IIAA CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OC(=O)N3CCOCC3)cc12 1160443 QJGDVQASFSWVEW-UHFFFAOYSA-N 425.437 4.116 0 50 IIAA biogenic CCOC(=O)C1=CN(C(C)C)C=C(C(=O)OCC)C1c1ccc(F)c(Br)c1 2797016 WBKOQKSCILIOFU-UHFFFAOYSA-N 440.309 4.290 0 50 IIAA CCCCn1c(CN2CCCC[C@H]2CCCO)cnc1S(=O)(=O)CCCC(C)C 12304816 FAMVHNNYELAVBE-FQEVSTJZSA-N 427.655 4.020 0 50 IIAA O=C(N[C@@H](Cn1ccnc1)c1ccccc1)c1cc(COc2cccc3cnccc23)on1 12445490 CEVNCLSVKAOAOW-QHCPKHFHSA-N 439.475 4.170 0 50 IIAA O=C(Nc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1)c1ccccc1 15686117 HRGCDNZDSSCRQV-UHFFFAOYSA-N 430.869 4.091 0 50 IIAA O=C(O)CCC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1/C=C/c1ccccc1 16319879 VSOMDUOOXSHWEX-PMQIGOLDSA-N 427.298 4.332 0 50 IIAA O=C(Cc1ccc(Cl)cc1)N1CCC(n2cc(-c3nc(-c4ccccc4)no3)nn2)CC1 169777531 CABXBLPTESYQKP-UHFFFAOYSA-N 448.914 4.055 0 50 IIAA CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(C)cc4)[C@H]3C2=O)cc1 239274906 AWTVSNZKEXJBJA-WXFUMESZSA-N 428.488 4.445 0 50 IIAA CC1(C)C[C@@H](OC(=O)C2CCN(c3cnccn3)CC2)c2cc(Br)ccc2O1 328594585 WBUGHRJHUXAKBF-GOSISDBHSA-N 446.345 4.301 0 50 IIAA O=C(N[C@H](CO)C[C@H](O)c1ccccc1)N[C@@H]1CCC[C@H]1c1ccc(C(F)(F)F)cc1 1875338646 FRSCAZGQIQNECJ-BURNTYAHSA-N 436.474 4.125 0 50 IIAA O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C1CC(c2ccc(Br)cc2)C1 2325877106 JIZIRLLDZAZKPJ-WSNMIEGMSA-N 441.325 4.236 0 50 IIAA O=C(Nc1ccc2c(c1)OCO2)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 886256 IAQWFMWTEKNXRW-DEOSSOPVSA-N 432.501 4.442 0 50 IIAA Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(O)c(Br)c3)C2=O)c1 1157563 ATDLMPBEEXQDRN-SXGWCWSVSA-N 447.310 4.138 0 50 IIAA C[C@H](Sc1nnc(Cc2ccccc2)n1Cc1ccccc1)C(=O)Nc1nccs1 1160183 RNWLVCCNOHMHGG-INIZCTEOSA-N 435.578 4.493 0 50 IIAA COc1ccc(CN(C(=O)c2ccc(Cl)cc2)[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1 2280941 DLAKHDLQSQYGKF-JOCHJYFZSA-N 448.906 4.323 0 50 IIAA C[C@H](CNC(=O)c1ccc(Cn2c(=O)c3cccn3c3cccnc32)cc1)c1ccccc1 8589066 IUQUEMXQMCQSTE-LJQANCHMSA-N 436.515 4.231 0 50 IIAA N=c1n(CCN2CCCCC2)c2ccccc2n1C[C@@H](O)c1ccc(Cl)c(Cl)c1 8670953 UWYSBMBUXTYGDX-OAQYLSRUSA-N 433.383 4.449 0 50 IIAA O=C1C[C@@H](N2CCC(Cc3ccccc3)CC2)C(=O)N1c1ccc(Br)cc1 13551833 SGGCTDDEVLJPJE-HXUWFJFHSA-N 427.342 4.036 0 50 IIAA C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 13949445 CARMEOHGLANNCH-CHWSQXEVSA-N 449.019 4.154 0 50 IIAA Cc1ccc(CNC(=O)c2c(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)sc3c2CCC3)cc1 17102484 IFHAEFQOWYCNBZ-DLBZAZTESA-N 438.549 4.081 0 50 IIAA C/C=C(/C)C(=O)O[C@H]1CC(C)=C2CC=C(C)[C@@H]2[C@H]2OC(=O)[C@@](C)(OC(=O)/C(C)=C\C)[C@@H]12 229947453 ABTDHQPULWEKTE-UNEIMUQXSA-N 428.525 4.361 0 50 IIAA O=C(N[C@H](Cc1ccccc1)C(=O)N1CC(c2nc3ccccc3s2)C1)c1cccs1 465591389 DLXAPKOOUIXASN-LJQANCHMSA-N 447.585 4.325 0 50 IIAA C[C@H]1CCN(C(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c2c(O)cccc21 768664901 QXRZTEOCTFJFTB-HNNXBMFYSA-N 447.516 4.107 0 50 IIAA COC[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(Cc1nc(-c3ccccc3)cs1)C2 824475147 IEOWFTKWISPDGL-RQTOMXEWSA-N 441.641 4.150 0 50 IIAA O=C(NC[C@@H]1CCCN(C(=O)c2ccc(-c3cccnc3)s2)C1)c1ccncc1Cl 1875254797 ZQSGOHDPNCQMQY-HNNXBMFYSA-N 440.956 4.141 0 50 IIAA O=C(c1cnc2c(cnn2Cc2cccc(Cl)c2)c1)N1CC[C@]2(C1)OCc1ccccc12 1875261631 CAMGDBOHICVTEF-RUZDIDTESA-N 444.922 4.405 0 50 IIAA CCn1nccc1-c1cc(CNc2ccc(N3CCC(N(C)C)CC3)cc2)cc2c1OCO2 2325756264 OZSLMKGKVRCHLE-UHFFFAOYSA-N 447.583 4.441 0 50 IIAA Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C(=O)O)(c5ccccc54)[C@@H]3C2=O)cc1Cl 668126 UJOJTQVCNZSCFM-UBFBPUDLSA-N 443.886 4.284 0 50 IIAA COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)cc(C)c2)cc1 674212 FHEJYZVWNBGQSZ-UHFFFAOYSA-N 440.521 4.130 0 50 IIAA CS(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1)c1ccc(OCc2ccccc2)cc1 2872049 GHMYNPUVOMOAQW-UHFFFAOYSA-N 444.940 4.324 0 50 IIAA CCc1ccc(Cc2cnc(NC(=O)CSc3nnnn3-c3ccccc3)s2)cc1 2884817 BWBIZKFWYAGOPI-UHFFFAOYSA-N 436.566 4.003 0 50 IIAA CCSCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCc2ccccc2)cc1 4174066 FHWBLNIJWAGGAK-OAQYLSRUSA-N 426.538 4.190 0 50 IIAA COc1cccc(CC(=O)N2CCC[C@@H](c3nc(SCc4ccccn4)ncc3C)C2)c1 11963503 DJYYLQTZTWCDNP-HXUWFJFHSA-N 448.592 4.430 0 50 IIAA CCn1ccnc1CN(C)Cc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn12 12317069 WGJNTUUQLYXKOS-UHFFFAOYSA-N 442.995 4.242 0 50 IIAA COCCN(Cc1cccc(OC)c1OC)C[C@H]1CCCN(C2Cc3ccccc3C2)C1 55072502 AHVKVBFKKKUFCB-OAQYLSRUSA-N 438.612 4.032 0 50 IIAA COc1ccc([C@H](C)NC(=O)c2cc3n(n2)C[C@H](c2ccc(Cl)cc2)OC3)cc1OC 169759685 LBBYVAHERHRYJP-RCDICMHDSA-N 441.915 4.316 0 50 IIAA Cc1cccc(NC(=O)[C@@H]2CCCN(C(=O)c3ccc4[nH]c5c(c4c3)C[C@@H](C)CC5)C2)n1 195627016 UORDRVQYZRHCLW-QFBILLFUSA-N 430.552 4.487 0 50 IIAA Cc1ccc(C(=O)COc2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2)cc1C 239038785 DXVQGHHNDKNVKP-QDXIBXLOSA-N 427.500 4.123 0 50 IIAA Cc1ccc(C(=O)COc2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c2)cc1C 239038786 DXVQGHHNDKNVKP-SGEJCHJDSA-N 427.500 4.123 0 50 IIAA O=C(NC1CCCCC1)c1c(NC(=O)[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)O)sc2c1CCC2 239184764 QXRPMRAPSOBWHP-YXUGBTPSSA-N 442.581 4.151 0 50 IIAA C[C@H](NCCCCCCN[C@H](C)[C@H]1COc2ccccc2O1)[C@H]1COc2ccccc2O1 244708306 KRHUODPDRKCWEJ-KYVQNOJUSA-N 440.584 4.183 0 50 IIAA O=C(Nc1ccc(S(=O)(=O)c2ncc(C(F)(F)F)cc2Cl)cc1)c1ccncc1 263639710 FKFKDONRCHTANQ-UHFFFAOYSA-N 441.818 4.234 0 50 IIAA CC[C@H]1Oc2cc([C@H](C)NCC(=O)Nc3c(C(C)=O)oc4ccccc34)ccc2NC1=O 1875256768 KITXSMWNSNTRRW-SCLBCKFNSA-N 435.480 4.034 0 50 IIAA Cc1ccc(-n2nc(C(=O)N3CC[C@@]4(C)[C@@H](C3)C4(F)F)c3ccccc3c2=O)cc1Cl 2325722335 KNMGDLKKDZLQDA-GCJKJVERSA-N 443.881 4.465 0 50 IIAA CC(=O)Nc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)cc1 754681 YCSQUMADCPEGTB-UHFFFAOYSA-N 447.520 4.441 0 50 IIAA COc1ccc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1 1204302 IAVPMFYDQIOPRV-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA O=S(=O)(Oc1cccc2c(OS(=O)(=O)c3ccccc3)cccc12)c1ccccc1 1851420 WWKYFQWBOIKMRR-UHFFFAOYSA-N 440.498 4.375 0 50 IIAA Cc1csc(-c2cc(C(=O)N3CCCC[C@@H]3c3cccnc3)cc(-n3cnnn3)c2)c1 12247092 FBZXXLXHUHQBRO-OAQYLSRUSA-N 430.537 4.462 0 50 IIAA COc1cc(C(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(OC)c1O 13547808 ALYOKVANRLSMPO-UHFFFAOYSA-N 448.588 4.492 0 50 IIAA CCn1nc(C(=O)N(C)Cc2ccoc2)c2c1CC[C@H](N1CC=C(c3ccccc3)CC1)C2 14532819 DHOIPYGNMNTDRG-QHCPKHFHSA-N 444.579 4.415 0 50 IIAA COc1ccc(CNC(=O)CC[C@@]2(Cc3ccc4ccccc4c3)CCC(=O)N2)c(OC)c1 14995090 KDRRBLDIOVIQCK-MHZLTWQESA-N 446.547 4.145 0 50 IIAA COc1ccc(CN2CCN(C(=O)c3cccc(F)c3)CC2)cc1OCc1ccccc1 19790241 HAEKPODVRMYRLL-UHFFFAOYSA-N 434.511 4.371 0 50 IIAA COc1ccccc1[C@H](C)N(C)Cc1cnc(S(C)(=O)=O)n1CCCc1ccccc1 55225516 ANXHFYLBPBPAFI-IBGZPJMESA-N 441.597 4.121 0 50 IIAA Cc1cc(OC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cc2)ccc1Cl 239433490 XTNUHXVQLGCDKM-UALGEBADSA-N 433.891 4.425 0 50 IIAA Cc1ccc(OC2CCN(C(=O)c3c(O)cnc4c(Br)cccc34)CC2)nc1 328593742 DHKKCFAAQQMYMO-UHFFFAOYSA-N 442.313 4.090 0 50 IIAA Cc1cc(C[C@@H]2CN(C(=O)c3c(C)oc4ccc(OCc5ccccc5)cc34)C[C@@H]2O)n[nH]1 1704280486 GKYAURUQMXBQLY-XXBNENTESA-N 445.519 4.027 0 50 IIAA CCOc1cc(/C=C\C(N)=O)cc(I)c1OCc1ccc(C)cc1 1776111122 MINJHWZKTKSNBR-HJWRWDBZSA-N 437.277 4.076 0 50 IIAA CC(C)CCC(=O)N1C[C@@H]2c3cccc4c3OC[C@]2(CNC(=O)CCc2cccc(c2)O4)C1 1875241467 SGPCMUHEUZPDKX-AMGIVPHBSA-N 448.563 4.282 0 50 IIAA c1cncc(COc2cccc(-c3nc([C@@H]4C[C@@H]5CC[C@H]4O5)n(C[C@@H]4CCCO4)n3)c2)c1 1875348498 SVQPUCWVIVXTMT-MYDTUXCISA-N 432.524 4.133 0 50 IIAA COc1ccc(OCCS(=O)(=O)Nc2ccc(OCc3cccnc3)c(Cl)c2)cc1 2325736789 ZVOBLQJEHNLFKE-UHFFFAOYSA-N 448.928 4.143 0 50 IIAA CC(C)(C)NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Br 707240 OJFILPYCPULGFB-UHFFFAOYSA-N 431.212 4.299 0 50 IIAA COc1ccccc1NC(=S)NC(=O)c1cc(I)ccc1Cl 724326 DXEZSMKUSYPQDF-UHFFFAOYSA-N 446.697 4.080 0 50 IIAA CCOc1ccccc1N(CC(=O)Nc1ccccc1CC)S(=O)(=O)c1ccccc1 1207275 XTVSAVACQJHTBE-UHFFFAOYSA-N 438.549 4.482 0 50 IIAA CCCOc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 1778100 IKBQMXUYVOUCQG-LFYBBSHMSA-N 443.550 4.385 0 50 IIAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)[C@H]1CCCN(C(=O)c2cnsn2)C1 11878603 JCWCDBLHDYETEQ-KRWDZBQOSA-N 431.521 4.177 0 50 IIAA O=C(c1ccccc1)[C@@H]1CCCN(C(=O)c2cc(COc3ccc(F)c(F)c3)on2)C1 11945240 SLHWUPDHRDNCFV-MRXNPFEDSA-N 426.419 4.267 0 50 IIAA CC(C)(C)OC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OC(C)(C)C)[C@@H]1c1ccc(Cl)cc1 13596949 QGSYQWMAQIQJSC-ZHSNQQFMSA-N 438.948 4.063 0 50 IIAA Cc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccccn4)n3C)n2)cc1C 17100594 IGFJJIRFBZBBOM-UHFFFAOYSA-N 436.566 4.348 0 50 IIAA O=C(Cc1cccc(C(F)(F)F)c1)N[C@@H]1CCCN(c2ccc(C(F)(F)F)cn2)C1 19839978 KDMJZUHFRIQDKU-MRXNPFEDSA-N 431.380 4.447 0 50 IIAA COc1ccc(NC(=O)c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)cc1OC 22135480 RKFJGAQBPROTQP-UHFFFAOYSA-N 445.563 4.274 0 50 IIAA Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)c2cccs2)N2C=Cc4ccccc4[C@@H]32)cc1 245309671 FGLYMLHCRSZOMT-GSPCLOLRSA-N 440.524 4.455 0 50 IIAA CC(=O)N1CCN(c2ccccc2CN[C@H]2C[C@@H]2Cc2ccc(C(F)(F)F)cc2)CC1 1875257169 NLKGMBLHZVQPTQ-UNMCSNQZSA-N 431.502 4.095 0 50 IIAA CCN(Cc1ccccc1F)C(=O)N[C@@H]1CCN(c2cccc(OC(F)(F)F)c2)C1=O 1875258560 BJECQCCKZHIQGD-GOSISDBHSA-N 439.409 4.061 0 50 IIAA O=C(Nc1ccccc1N1CCc2ccccc2C1)C(=O)N1CC[C@H]1Cc1ccccc1 1875264770 KRTYIKPRQMKNPC-QHCPKHFHSA-N 425.532 4.031 0 50 IIAA Cc1ccc(NC(=O)N[C@@H]2CCN(c3cc(C(F)(F)F)nc(-c4ccncc4)n3)C2)cc1 1875389221 GPAOPLOJKHGMFH-QGZVFWFLSA-N 442.445 4.266 0 50 IIAA Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4c(C)nn(C)c4C)cc3N2)cc1 884692 WNQKLADTAQMWPJ-PKOBYXMFSA-N 446.477 4.132 0 50 IIAA Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1C(C)C 958056 IQDALQFJJRDFEJ-UHFFFAOYSA-N 439.537 4.332 0 50 IIAA COc1cccc(C(=O)Nc2cc3c(cc2[C@H](O)c2ccccc2Cl)OCCO3)c1 1079302 QWCWCMULIDNBHW-JOCHJYFZSA-N 425.868 4.454 0 50 IIAA COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1N 2522430 PXXXGALTNOVQMM-UHFFFAOYSA-N 425.558 4.004 0 50 IIAA COC(=O)c1sc(NC(=O)CCCOc2ccc(Cl)cc2C)c(C(=O)OC)c1C 2729648 SIXAJZAUEFKUMY-UHFFFAOYSA-N 439.917 4.389 0 50 IIAA Cc1cc(NC(=O)c2ccc(Cl)cc2Cl)cc(C)c1OCC(=O)N1CCOCC1 2863000 YVKYIFRLWWPKSS-UHFFFAOYSA-N 437.323 4.100 0 50 IIAA CCCC[C@]1(C2CCCCC2)Cc2ccccc2[C@@H]2N=C(SCC(N)=O)NC(=O)[C@@H]21 5094609 RABDNUPKXMQHGU-ZFGGDYGUSA-N 427.614 4.361 0 50 IIAA COc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1 8995439 SQKZXCRIYRQWKZ-UHFFFAOYSA-N 439.899 4.156 0 50 IIAA CC(C)Cn1cc(C(=O)N[C@H](C)c2ccccc2Cl)c(=O)c(C(=O)N2CCCCC2)c1 11788663 PJDFSRTWRROSLE-QGZVFWFLSA-N 443.975 4.275 0 50 IIAA CO[C@@H](C(=O)Nc1ccnn1C1CCN(Cc2cccc(F)c2F)CC1)c1ccccc1 11818223 DXRWJICDKGOVDN-HSZRJFAPSA-N 440.494 4.325 0 50 IIAA CCOC(=O)N1CCC(N2CCC[C@H](CCC(=O)NCc3ccccc3Cl)C2)CC1 12441567 RDYLDIRXHHVNHD-GOSISDBHSA-N 435.996 4.069 0 50 IIAA COc1ccc(-c2nn(-c3ccccc3)cc2CN2CCN(c3ccncc3)CC2)c(F)c1 12744909 URZPDEYQUCHEAK-UHFFFAOYSA-N 443.526 4.404 0 50 IIAA COc1ccc(OC)c2nc(N3CCOCC3)c(CNCCc3ccc(Cl)cc3)cc12 14998156 GSZMTARRTXLDGQ-UHFFFAOYSA-N 441.959 4.074 0 50 IIAA COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)cc1 16293385 PQLAOOYXUAIODQ-UHFFFAOYSA-N 429.520 4.218 0 50 IIAA Cc1cccc(-n2cc(CN3CCC[C@@H](c4nncn4C)C3)c(-c3cccc(F)c3)n2)c1 20233827 VVVKUNWFEDGICD-HXUWFJFHSA-N 430.531 4.495 0 50 IIAA Cc1ccc(/C=C2/C(=O)N3c4ccccc4[C@]45CCN6CC7=CCO[C@@H]2[C@H]([C@H]7C[C@H]64)[C@@H]35)cc1 245226051 GFIRKZRNWVSINQ-VDSQZRBCSA-N 436.555 4.094 0 50 IIAA CC(=O)N1C[C@H](C(=O)Nc2ccc(-c3nc4cc(F)c(F)cc4[nH]3)cc2)Oc2ccccc21 762373847 AXOVZLZYWSEWTK-JOCHJYFZSA-N 448.429 4.261 0 50 IIAA O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)N[C@@H]1CCCc2c1[nH]c1c(Cl)cccc21 1772491439 SJMKRGKUWJWJMR-MXTNKPTQSA-N 447.004 4.041 0 50 IIAA COc1ccc(CNC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)cc1 827028 AARUNXNNAZIAQK-UHFFFAOYSA-N 432.427 4.415 0 50 IIAA COc1ccccc1N(CC(=O)Nc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 1168178 YBCLPBGMATXWGN-UHFFFAOYSA-N 430.913 4.183 0 50 IIAA O=C(COc1ccc(Cl)cc1)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1 4123086 WPLQKIBSIZUISH-UHFFFAOYSA-N 449.938 4.320 0 50 IIAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccncc3)ccc2Cl)cc1C 6023437 CBKVTBJGJKCQQA-UHFFFAOYSA-N 429.929 4.083 0 50 IIAA COc1ccccc1[C@@H]1CC(c2ccc(Br)cc2)=NN1C(=O)CCC(=O)O 9368615 WJPLXRUTKRWWBO-KRWDZBQOSA-N 431.286 4.000 0 50 IIAA O=C(c1cn([C@@H]2CCCN(Cc3ccc(-c4ccc(Cl)cc4)o3)C2)nn1)N1CCCC1 12129790 DMCKBESPTHDOPO-LJQANCHMSA-N 439.947 4.265 0 50 IIAA COc1cc(CN(C)Cc2csc(C)n2)ccc1OC[C@H](O)CN1CCCCCCC1 12596569 SYKPBVOTYVCDMH-JOCHJYFZSA-N 447.645 4.098 0 50 IIAA CCOc1ccccc1N(CC(=O)N1CCCCC1)S(=O)(=O)c1ccc(SC)cc1 16383156 GUNIKMTXUYYCTJ-UHFFFAOYSA-N 448.610 4.015 0 50 IIAA COc1ccc(-c2nn(-c3ccccc3C)cc2CN(C)CCc2cnn(C)c2)cc1F 20203465 HTYSBQPFIDGHTM-UHFFFAOYSA-N 433.531 4.403 0 50 IIAA COc1cc2oc(C(=O)N3CCN(Cc4ccccc4)CC3)c(C)c2cc1Br 22015698 IFDGLHVSNDBOHY-UHFFFAOYSA-N 443.341 4.470 0 50 IIAA COc1ccc(C(=O)N[C@H]2CCCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)C2)cc1OC 169775317 QHUSQUSMJMJSLA-SFHVURJKSA-N 440.931 4.146 0 50 IIAA NC(=O)c1cc(N2CCCCC2)ccc1NS(=O)(=O)Cc1c(Cl)cccc1Cl 170617456 PDANBHRUVKRVAE-UHFFFAOYSA-N 442.368 4.025 0 50 IIAA Cc1cc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@H]2CCSc3ccccc32)c(C)c1 247864468 HZSUCEMMLNVAPO-PMACEKPBSA-N 444.622 4.118 0 50 IIAA CC(C)c1ccc(N2C(=O)N[C@@H](CC(=O)N[C@H](c3nc4ccccc4[nH]3)C(C)C)C2=O)cc1 263587306 FIOWCHQAWRRAOQ-UNMCSNQZSA-N 447.539 4.015 0 50 IIAA Cc1nc2c(N3CCCCN4CCCC[C@H]4CCc4cccc(c4)OCC3)ncnc2o1 1857698972 CPNVIUVYVVECBJ-NRFANRHFSA-N 435.572 4.393 0 50 IIAA Cc1ccc(C(=O)N[C@H](CC(=O)N[C@@H](CC(=O)O)c2ccccc2)c2ccccc2)cc1 1875252215 GYFRSLXOVVRYMJ-PKTZIBPZSA-N 430.504 4.188 0 50 IIAA Cc1ccccc1NC(=O)c1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)ccc1Cl 808546 DLINTSMIFADJAP-UHFFFAOYSA-N 444.896 4.400 0 50 IIAA COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1Cl 953135 VAFNKBXORDJFLE-UHFFFAOYSA-N 430.682 4.389 0 50 IIAA COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)c1 1181742 XGFJTWGURKAQHI-UHFFFAOYSA-N 441.534 4.144 0 50 IIAA O=C(c1ccc(N2CCCCC2)cc1)N1CCC[C@](CO)(Cc2ccc(F)cc2F)C1 11821021 GUNGRKQETSZKDH-VWLOTQADSA-N 428.523 4.413 0 50 IIAA CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](CCC(=O)Nc3ccc(F)cc3C)C2)cc1 12056803 WCPDIYMYDAMFJD-SFHVURJKSA-N 425.504 4.364 0 50 IIAA Cc1ccc(OCCN(C)C(=O)[C@H]2CC23CCN(Cc2ccc(F)cc2F)CC3)cc1 12098519 JOJJPXDSNHZHJO-JOCHJYFZSA-N 428.523 4.413 0 50 IIAA CC(C)c1nc(C(=O)N2CCC(CCC(=O)Nc3ccc4c(c3)OCCO4)CC2)cs1 12455351 RTVCUAQVDIBULT-UHFFFAOYSA-N 443.569 4.309 0 50 IIAA COc1cc(-c2c(OC)cccc2OC)cc2c1OCCN(C(=O)c1cccs1)C2 15001737 GDEYSIATUZEMDV-UHFFFAOYSA-N 425.506 4.476 0 50 IIAA O=C(NCCc1ccccc1F)[C@@H]1C[C@H](NCC2CCCCC2)CN1Cc1ccccc1 20255720 BICITHDEPVVXPB-AHWVRZQESA-N 437.603 4.297 0 50 IIAA COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)NS(=O)(=O)c2cccs2)cc1 915818880 HPIDJQRYXWRJQT-UHFFFAOYSA-N 440.546 4.343 0 50 IIAA CC1(C)Cc2c(cnn2-c2ccccc2Cl)CN(C(=O)NCC[C@@H]2CC[C@@H](N)C2)C1 952891793 CGTIRDPMYMPSCW-FUHWJXTLSA-N 429.996 4.137 0 50 IIAA CNC(=O)c1cccc(NC(=O)C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)c1C 952991523 UCGYZAFFGDHXPU-UHFFFAOYSA-N 435.568 4.143 0 50 IIAA O=C(N[C@@H](Cc1ccc(F)cc1)[C@H]1COc2ccccc2O1)c1ccc(-c2cn[nH]c2)cc1 2325839699 BLQKENQZBIKRGO-WIOPSUGQSA-N 443.478 4.397 0 50 IIAA COCCCNC(=O)c1cccc(-c2ccc3[nH]c(O)c(-c4cccs4)c(=O)c3c2)c1 2356138087 DUEZWUJXLFHEPU-UHFFFAOYSA-N 434.517 4.396 0 50 IIAA O=C(CSc1nc(=O)c2c3c(sc2[nH]1)CCC3)Nc1ccccc1C(F)(F)F 960073 FKXSMSJRJOTPNW-UHFFFAOYSA-N 425.457 4.223 0 50 IIAA COc1cccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 1170481 OFXWJBTYKIFCOP-UHFFFAOYSA-N 430.913 4.183 0 50 IIAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)Cc2cccs2)O3)n1 12051845 GVUDHCJLJBFXRV-AWEZNQCLSA-N 431.970 4.243 0 50 IIAA COc1ccc(C(=O)Nc2ccc(N3CCC(NCCc4cscn4)CC3)cc2)cc1 12098713 YMBVVPLSBQFPBL-UHFFFAOYSA-N 436.581 4.205 0 50 IIAA Cn1ccnc1[C@@H]1CCCCN1C(=O)CCN1Cc2ccccc2O[C@H](c2ccccc2)C1 12246619 YODDBIWSIATSSP-ZCYQVOJMSA-N 444.579 4.500 0 50 IIAA COc1cc(NC(=O)CC[C@@H]2CCCN(C(=O)c3c[nH]c4ccccc34)C2)cc(OC)c1 12704936 NONQNPRVBRGTIC-KRWDZBQOSA-N 435.524 4.456 0 50 IIAA O=C(Cc1ccc2c(c1)OCO2)NC[C@H]1Cc2cc(-c3ccsc3)cc(Cl)c2O1 14996259 KSFPCBFQNJCRQB-QGZVFWFLSA-N 427.909 4.460 0 50 IIAA Cc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc3c([nH]c2=O)CCCC3)n1 15961711 GEQSTNCVOFMQPN-RUZDIDTESA-N 438.531 4.226 0 50 IIAA COc1cc([C@@H]2c3cc4c(cc3O[C@@](C)(N3CCCC3)[C@H]2C)OCO4)cc(OC)c1OC 36370638 SMDGYUXIZWCCHF-DSZWUSLFSA-N 441.524 4.414 0 50 IIAA COc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2S(=O)(=O)c2ccccc2)c(OC)c1 170614230 NGCKYRBWCUPIDN-JOCHJYFZSA-N 440.496 4.383 0 50 IIAA Cc1ccc(F)c(S(=O)(=O)Nc2cc(O)c(Br)cc2Br)c1 225697850 NMLQZMVHMILGDO-UHFFFAOYSA-N 439.100 4.166 0 50 IIAA O=C(NC[C@H](O)c1cc(Cl)cc(Cl)c1)c1c[nH]cc1-c1ccc2c(c1)OCCO2 742078926 HMTTYRCJEBNYRM-SFHVURJKSA-N 433.291 4.223 0 50 IIAA COC(=O)C1(NC(=O)CSc2nc3cc(C(F)(F)F)ccc3s2)CCCCC1 917202488 JIFFWKOZDXYJRL-UHFFFAOYSA-N 432.489 4.399 0 50 IIAA CC(C)(C)OC(=O)N1CCOc2cccc(C(=O)Nc3nnc(C(C)(C)C)s3)c2C1 1875317163 QBHXAHNMYHIABT-UHFFFAOYSA-N 432.546 4.217 0 50 IIAA O=C(NC[C@H]1Cc2ccccc2CN1C(=O)c1cc2ccccn2c1)c1occ2c1CCC2 1875354830 QFXYBRIKPRMFFS-HSZRJFAPSA-N 439.515 4.018 0 50 IIAA CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2conc2-c2ccc(Cl)cc2)c1 2325748774 LCPSCJVJGMUVFP-UHFFFAOYSA-N 433.917 4.324 0 50 IIAA CN1CCCc2cc(CC(=O)Nc3ccccc3NS(=O)(=O)c3cccs3)ccc21 2325851131 PWQYFBLPMRQMCG-UHFFFAOYSA-N 441.578 4.113 0 50 IIAA Cn1c(=O)[nH]c(=O)c2c1nc(SCc1ccccc1Cl)n2Cc1ccccc1Cl 628208 IZIFKPYLQAIRNM-UHFFFAOYSA-N 447.347 4.071 0 50 IIAA O=C(CSc1nnc(-c2ccccc2Br)o1)c1ccc2c(c1)OCCO2 645120 ODVPQBSANDTUFE-UHFFFAOYSA-N 433.283 4.245 0 50 IIAA O=C(O)C[C@@H](Cc1ccc(Cl)cc1)C(=O)Nc1ccccc1I 828201 XGYSGLLEFCOPHM-GFCCVEGCSA-N 443.668 4.217 0 50 IIAA CCN(C[C@H](O)Cn1c2ccccc2c2ccccc21)S(=O)(=O)c1ccc(F)cc1 1124351 QDEVWCZXVACUBB-SFHVURJKSA-N 426.513 4.005 0 50 IIAA CCOC(=O)c1sc(NC(=O)c2cc(-c3ccccc3)on2)c(C(=O)OCC)c1C 1126425 HMKAGGIGTYCQTJ-UHFFFAOYSA-N 428.466 4.317 0 50 IIAA Cc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2cccn2-c2ccccn2)CC1 11666543 FPKZDLNPKSLMMR-UHFFFAOYSA-N 440.551 4.467 0 50 IIAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)Cc2cccc(F)c2)O3)n1 12053160 HCTYZPYXIIYQHD-KRWDZBQOSA-N 443.931 4.320 0 50 IIAA Cc1ccc(C(=O)N(CC2CCN(C3Cc4ccccc4C3)CC2)C[C@H]2CCCO2)cc1 12432811 JIQCWXLJFTXJNW-HHHXNRCGSA-N 432.608 4.496 0 50 IIAA O=C(Nc1cccc(-n2cccn2)c1)[C@H]1CCCN(Cc2ccc(-c3ccn[nH]3)s2)C1 12438937 VBNTUDQREAPGFY-KRWDZBQOSA-N 432.553 4.175 0 50 IIAA CCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2ccc(CSC)o2)C1 15072387 FIJRXKCFNSNZQI-QFIPXVFZSA-N 437.508 4.449 0 50 IIAA O=S(=O)(Nc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 16097074 NWLXXCDIOFDMJE-UHFFFAOYSA-N 428.944 4.003 0 50 IIAA CC(C)CN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc(C(N)=O)cc2)C12CCCCC2 49549438 GOZKHMVJWJFJOC-QFIPXVFZSA-N 433.552 4.323 0 50 IIAA Cc1cccc(C(=O)N2CCC[C@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c1 55037045 OFDHNHRUAWGOPF-QFIPXVFZSA-N 431.502 4.441 0 50 IIAA CCOc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)cc1C 231423151 WKDXJJOHABFDRX-UHFFFAOYSA-N 429.369 4.211 0 50 IIAA 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 257347266 BPYSIBBIDTVCQX-BXOLVYLASA-N 434.617 4.135 0 50 IIAA FC(F)(F)c1cnc(-c2cc3c(c(OC[C@@H]4CCCO4)c2)OCCNC3)c(Cl)c1 299776219 MEIABWQNBYASCC-HNNXBMFYSA-N 428.838 4.461 0 50 IIAA COC(=O)C[C@@H](NC(=O)/C=C/c1ccc2ccccc2n1)c1cccc(Br)c1 784170526 FSPYKBQZGHNIMQ-YVNCXZRQSA-N 439.309 4.431 0 50 IIAA Cc1cccc(NC[C@@H]2CCCN2C(=O)c2ccn(-c3cccc(C(F)(F)F)c3)n2)n1 1323067027 RLNZOAOPXSYLOW-SFHVURJKSA-N 429.446 4.311 0 50 IIAA CC(C)(C)C1(C)CC(C(=O)N(CCNC(=O)C2SCCS2)Cc2ccccc2)C1 1875347392 NJAHUQSQAICJQO-UHFFFAOYSA-N 434.671 4.400 0 50 IIAA Cc1cccc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c1C 1127941 HXFRLMUDIRBEFV-UHFFFAOYSA-N 434.867 4.380 0 50 IIAA COc1ccc(S(=O)(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccccc2)cc1 1128446 YJMOIJZWTSQVKW-DEOSSOPVSA-N 439.533 4.049 0 50 IIAA CCCSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CCCC4 2275544 FIKQKUKWXQLWHT-UHFFFAOYSA-N 426.567 4.484 0 50 IIAA COc1cc(OC)c(N(C)C(=O)c2c(C)oc3ncnc(N4CCCCC4)c23)cc1Cl 8597000 FYJUNWSCQBEIAU-UHFFFAOYSA-N 444.919 4.469 0 50 IIAA COc1ccc(N2C(=O)CS[C@]23C(=O)N(Cc2ccc(F)cc2)c2ccccc23)cc1 9225690 PJCHOSOCMNVAKK-XMMPIXPASA-N 434.492 4.314 0 50 IIAA O=C(Cc1ccc2c(c1)OCO2)N(Cc1cccnc1)C[C@H]1CCCN(C2CCCCC2)C1 11933774 BHOBKDNBDLHGAH-QHCPKHFHSA-N 449.595 4.426 0 50 IIAA O=C(NCC1(c2ccccc2)CCOCC1)[C@@H]1CC12CCN(Cc1cccc(F)c1)CC2 12036543 RQFOCHZLSASVGD-DEOSSOPVSA-N 436.571 4.292 0 50 IIAA CC[C@]1(C2CCN(CC[C@H](C)c3ccc(C)o3)CC2)NC(=O)N(Cc2ccccn2)C1=O 12246916 MLXBOHFCTACWAB-AVRWGWEMSA-N 438.572 4.089 0 50 IIAA CCN1CCC[C@@H]1CNC(=O)CCC1CCN(Cc2ccccc2C(F)(F)F)CC1 12303551 NAIAFWATWVDJDV-HXUWFJFHSA-N 425.539 4.298 0 50 IIAA O=C(CCC1CCN([C@@H]2CCc3ccccc3C2)CC1)N1CCN(c2ccccc2)CC1 12318433 OSVWCHMPXJEPPB-HHHXNRCGSA-N 431.624 4.385 0 50 IIAA CS(=O)(=O)c1ncc(CN2CCCC[C@@H]2c2nccs2)n1CCCc1ccccc1 12447248 UKDYNBBIVPWLES-HXUWFJFHSA-N 444.626 4.103 0 50 IIAA CCOC(=O)N1CCN(c2nc3ccc(C)cc3cc2CNCc2cccc(F)c2)CC1 14956688 GRJCRGPWDGTECG-UHFFFAOYSA-N 436.531 4.251 0 50 IIAA CCOC(=O)c1cc(CC)sc1NC(=O)CSc1nnc(-c2ccccc2C)n1C 19641601 QQADGJFCHBHDTA-UHFFFAOYSA-N 444.582 4.322 0 50 IIAA CC(=O)c1cccc(N(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 20310955 IBKIPBGFDVUTER-UHFFFAOYSA-N 449.937 4.127 0 50 IIAA CNC(=O)[C@@H]1C[C@@H](NCc2ccccc2Cl)CN1CC(c1ccccc1)c1ccccc1 20779697 PCBFACGWEVDFEY-BVAGGSTKSA-N 448.010 4.451 0 50 IIAA CC(=O)c1ccc(N(C(C)=O)C2=C(NCc3ccccc3)C(=O)c3ccccc3C2=O)cc1 22340743 NMBRPUHHUYSXPR-UHFFFAOYSA-N 438.483 4.323 0 50 IIAA COCc1nn2c(nnc3c(=O)n([C@@H]4CCC[C@H](C)[C@H]4C)ccc32)c1-c1ccc(F)cc1 40392181 GUAXNPTVJIEBCT-QMTMVMCOSA-N 435.503 4.389 0 50 IIAA Cc1ccc(C(=O)COc2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c2)cc1C 239038783 DXVQGHHNDKNVKP-IJPOMDLSSA-N 427.500 4.123 0 50 IIAA COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)Cn1ccc2c(NC(C)=O)cccc21 252506936 WDJXZGSPFDCVEE-JOCHJYFZSA-N 430.508 4.283 0 50 IIAA CCc1nc2ccccc2n1[C@H](CC)C(=O)Nc1ccc(NC(=O)COC)c(Cl)c1 952861688 IFVJYHPCWKKQPY-GOSISDBHSA-N 428.920 4.427 0 50 IIAA C[C@@H]1CC(=O)Nc2ccc(C(=O)N3C[C@@H](c4cccc(C(F)(F)F)c4)OC[C@H]3C)cc2N1 1298394721 CIDUIEQMGDUEIV-JZKQVHKSSA-N 447.457 4.450 0 50 IIAA COCC(=O)Nc1cccc(-c2noc([C@@H]3C[C@H]3c3ccc(Br)cc3)n2)c1 2325819481 GKFGCTSMKOCJFY-DLBZAZTESA-N 428.286 4.355 0 50 IIAA O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccc(Br)cn1 662848 CMYYZVUKHZNWAJ-TZWRJOPASA-N 431.289 4.241 0 50 IIAA COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)c1 1059994 GKJHREGVBGWTGF-UHFFFAOYSA-N 444.896 4.180 0 50 IIAA O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21)c1ccccn1 1070164 FCNQYRRELXBHJK-QFIPXVFZSA-N 427.287 4.396 0 50 IIAA COc1ccccc1N(CC(=O)Nc1c(C)cccc1C)S(=O)(=O)c1ccc(C)cc1 1151262 DBHGQHHIBORIPT-UHFFFAOYSA-N 438.549 4.454 0 50 IIAA COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=O)N2CCc2cccs2)cc1 8682826 JZOFFLLTCAGOLH-NRFANRHFSA-N 449.532 4.165 0 50 IIAA CC(C)CCOC[C@@H]1C[C@@]2(C[C@@](C)(c3csc(Nc4ccccc4)n3)OC2=O)C(=O)O1 9067242 OJATVTJDPVKGII-PDIWNELESA-N 444.553 4.413 0 50 IIAA biogenic O=C(c1cccs1)[C@H]1CCCN(C(=O)c2cn(Cc3cccc4ccccc34)nn2)C1 11842377 JZGVWAMICJWSLC-IBGZPJMESA-N 430.533 4.276 0 50 IIAA O=C1NC(=O)[C@](CCCc2ccccc2)(C2CCN(Cc3ccccc3Cl)CC2)N1 12130470 NSVVVMICNJGTJN-DEOSSOPVSA-N 425.960 4.153 0 50 IIAA O=C(CC[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)NCCc1cccnc1 12510340 JBYMFMISPHHGJY-MHZLTWQESA-N 427.548 4.079 0 50 IIAA Cc1cc(C(=O)N(CC2CCN(CCc3ccccc3C)CC2)C2CCCC2)nc(N)n1 14966537 TYUTYGZYVYEUFL-UHFFFAOYSA-N 435.616 4.015 0 50 IIAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cc(C)ccc3OC)cc2)cc1 16426832 FWBOTEBIDXONKJ-UHFFFAOYSA-N 440.521 4.090 0 50 IIAA COc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)Nc2ccc(Br)cc2)cc1 16511916 JFLOBFWMZIJIOC-QGOAFFKASA-N 441.281 4.460 0 50 IIAA COc1ccc(OC)c2nc(N3CCOCC3)c(CNCc3cccc(Cl)c3)cc12 19792587 FYAUOBKQUWQRSA-UHFFFAOYSA-N 427.932 4.032 0 50 IIAA Cc1cccc(CN[C@H]2C[C@@H](C(=O)NCc3cccnc3)N(Cc3cccc(Cl)c3)C2)c1 20782528 MYRSUNADNGPPCB-DQEYMECFSA-N 448.998 4.093 0 50 IIAA CCOC(=O)N1CCN(C(=O)c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)CC1 22310388 IFUVGRUKXNGKOY-UHFFFAOYSA-N 446.463 4.064 0 50 IIAA CC(C)Oc1ccc(C(=O)N2CCC[C@@H](N3CCN(c4ccccc4F)CC3)C2)cc1 55154376 HSSTWPAWTADXAS-OAQYLSRUSA-N 425.548 4.040 0 50 IIAA CC(C)n1ncc2c(C(=O)N3C[C@@H](C)OC4(CCOCC4)C3)cc(-c3ccccc3)nc21 225736969 BDCPQHGXONILQX-GOSISDBHSA-N 434.540 4.089 0 50 IIAA Cc1cc(C)cc(Oc2ccc(NC(=O)CN3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cc2)c1 239306177 GNDAFRZAQMYYKD-SGEJCHJDSA-N 442.515 4.087 0 50 IIAA CC(C)c1ccc(N2C(=O)N[C@H](CC(=O)N[C@H]3CCCc4c3[nH]c3ccccc43)C2=O)cc1 409414289 KEVNEHMMUMZQQG-FCHUYYIVSA-N 444.535 4.300 0 50 IIAA COc1ccccc1OCc1ccccc1C(=O)Nc1cccc(N2CCCNC2=O)c1 1875257627 CSMJHRUCAXHJQH-UHFFFAOYSA-N 431.492 4.446 0 50 IIAA COc1cccc([C@H](O)CN(Cc2ccccc2)C(=O)COc2cccc3cccnc23)c1 1875258538 JDCLKRCFNVMMQL-XMMPIXPASA-N 442.515 4.385 0 50 IIAA CN(c1nnc(-c2cnccn2)n1C[C@@H]1CC=CCC1)C1CCN(Cc2ccccc2)CC1 1875335022 PHGYZXFPYNJOFA-JOCHJYFZSA-N 443.599 4.192 0 50 IIAA CC[C@H](c1nc2ccccc2c(=O)n1-c1ccccc1OC)N1C(=O)c2ccccc2C1=O 1062797 VTHBLISNYCRFKX-HXUWFJFHSA-N 439.471 4.142 0 50 IIAA COC(=O)C1=CN(CCc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1cccc(F)c1 1132650 OBEPBLONEXXMKG-UHFFFAOYSA-N 429.875 4.235 0 50 IIAA CCCNC(=O)c1nn(CC)cc1NC(=O)c1cccc(COc2ccc3c(c2)CCC3)c1 2800463 JGFNADIJKIJQDE-UHFFFAOYSA-N 446.551 4.363 0 50 IIAA Cc1ccccc1OCc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1C 2836160 UCGOGQFDEGAYGQ-UHFFFAOYSA-N 436.459 4.452 0 50 IIAA O=C1OC(c2cccc(Cl)c2)=N/C1=C\c1ccc(OS(=O)(=O)c2ccccc2)cc1 2955078 FQJRLSFASSJCKT-MOSHPQCFSA-N 439.876 4.452 0 50 IIAA O=C(c1ccccc1)N1CCc2cc(CNS(=O)(=O)c3ccccc3Cl)ccc21 8599455 ZLBMOQZLNLJMRU-UHFFFAOYSA-N 426.925 4.021 0 50 IIAA CSc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)Cn2nc(C)nc2C)cc1 11996863 NQLHSDOPRGMLKK-XMMPIXPASA-N 431.565 4.272 0 50 IIAA C[C@H]1CN(CC(=O)NCc2csc(Cc3ccccc3)n2)Cc2cc(Cl)ccc2O1 12155316 ZAPOYABWZQCZIY-INIZCTEOSA-N 441.984 4.287 0 50 IIAA CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc3nsnc3c2)CC1 12198026 YPJHZPJNHLBLOE-UHFFFAOYSA-N 425.554 4.306 0 50 IIAA COCc1ccc(C(=O)N2CCC[C@H](CCC(=O)NCc3ccc(F)c(F)c3)C2)s1 12228152 GELMQHGBWSCEPX-OAHLLOKOSA-N 436.524 4.122 0 50 IIAA Cc1cc(C(=O)N(C)C[C@H]2CCCN(CCc3cccc(C(F)(F)F)c3)C2)nc(C)n1 12372794 WWYQSQVJQKLGPU-LJQANCHMSA-N 434.506 4.139 0 50 IIAA Cc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)Cc2n[nH]c(-c3ccccc3)n2)n1 15962408 XURYBRJRUKYXKT-AREMUKBSSA-N 448.530 4.373 0 50 IIAA C[C@H](NCCCCCCN[C@H](C)[C@H]1COc2ccccc2O1)[C@@H]1COc2ccccc2O1 35993564 KRHUODPDRKCWEJ-SSVHHLKVSA-N 440.584 4.183 0 50 IIAA CCCOc1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 170623761 MPZTWMAMCYDYKC-UHFFFAOYSA-N 443.521 4.231 0 50 IIAA Cc1ccc(-n2cnnc2S[C@H](C(N)=O)c2ccc(Br)cc2F)c(C)c1 170638465 VSGGYWZLYFMGLW-INIZCTEOSA-N 435.322 4.104 0 50 IIAA O=C(NCC1(C(=O)O)CCC1)c1cc(-c2ccncc2)nc2ccc(Br)cc12 761725001 AJBCYANMNUSJJU-UHFFFAOYSA-N 440.297 4.044 0 50 IIAA O=C(N[C@H]1CCCN(c2ccc(Cl)cc2Cl)C1)c1ccc2nnc(C(F)F)n2c1 1343512644 MMUFGODKYKXDPQ-ZDUSSCGKSA-N 440.281 4.373 0 50 IIAA COC(=O)c1cccc2[nH]c(=N[C@H]3CC(=O)N(c4ccc(Oc5ccccc5)cc4)C3)oc12 1875335950 NEMFYPBQLRBLPI-INIZCTEOSA-N 443.459 4.046 0 50 IIAA COC(=O)[C@@H](NC(=O)c1cc2sc(Cl)cc2[nH]1)c1ccc(Br)cc1 2325826968 QWFIHAFZIPMXIT-AWEZNQCLSA-N 427.707 4.289 0 50 IIAA O=C(N[C@@H]1Cc2ccc(Cl)cc2C1)[C@@H](Cc1ccccc1)N1Cc2ccccc2C1=O 2325860601 NAFKDULYJDJNIY-ISKFKSNPSA-N 430.935 4.191 0 50 IIAA COc1ccc2c(c1)CC[C@H]1C2=NN(C(C)=O)[C@@H]1c1cccc(I)c1 984332 NDLXUNDYJMHUIG-AZUAARDMSA-N 446.288 4.170 0 50 IIAA CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C1=O 1149298 JSWQGGMWJAKFQR-DHDCSXOGSA-N 436.283 4.309 0 50 IIAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)NCc1ccccc1Cl 1175890 FXOGZEZLVQROCB-UHFFFAOYSA-N 438.952 4.119 0 50 IIAA Cc1cccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)c1 2840912 OTIHRFICGJSGPP-CQSZACIVSA-N 429.611 4.433 0 50 IIAA Cc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)n2nc(-c3ccccc3)nc2n1 8613907 BOTDYCRNUDPNAF-UHFFFAOYSA-N 438.457 4.445 0 50 IIAA COc1ccc(N[C@]2(C(F)(F)F)NC(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)cc1 8856556 MCLCZZCOBFYQFT-INIZCTEOSA-N 449.307 4.021 0 50 IIAA CC(C)N(C)C(=O)C1CCN(c2cccc3c2C(=O)N(C2CCCCCC2)C3=O)CC1 11965023 HMRHUYWEZJZCCO-UHFFFAOYSA-N 425.573 4.089 0 50 IIAA Cc1cc(C)n(CC(=O)NC[C@@H]2Cc3cccc(-c4ccccc4C(F)(F)F)c3O2)n1 12126289 JNOIGPXGZWDXGK-KRWDZBQOSA-N 429.442 4.306 0 50 IIAA O=C(CC[C@@]1(Cc2ccc(F)cc2)CCC(=O)N1)NCc1ccc(OC(F)(F)F)cc1 12192185 RLRRGWYTLSLWNZ-NRFANRHFSA-N 438.421 4.012 0 50 IIAA Cc1cc(=O)c(C(=O)N2CCCC[C@H]2C)c(CCc2ccccc2)n1Cc1ccccn1 14997427 OJWBECFHBJNNGT-HXUWFJFHSA-N 429.564 4.400 0 50 IIAA CC(=O)Nc1cc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3cc(Cl)ccc3C)n2)ccc1C 16647647 RHVXCBWCPZOQAA-HNNXBMFYSA-N 438.915 4.339 0 50 IIAA O=C(c1ccc(OC2CCN(Cc3nc(-c4ccccc4)no3)CC2)cc1)N1CCCC1 19744460 YYHZQIRHESWJFP-UHFFFAOYSA-N 432.524 4.016 0 50 IIAA COc1ccc([C@@H]2Cn3nnc(-c4nc(-c5cccc(C(F)(F)F)c5)no4)c3CO2)cc1 169758355 SOTCOOPZFAWQDU-KRWDZBQOSA-N 443.385 4.294 0 50 IIAA Cc1sc(NC(=O)c2ccc(=O)n(-c3ccccc3)n2)nc1-c1ccc2c(c1)CCC2 464088825 UGSVLMIRKHKGLL-UHFFFAOYSA-N 428.517 4.405 0 50 IIAA CCN(Cc1ccccc1)C(=O)C1CCN(C(=O)c2[nH]c(-c3ccccc3)nc2C)CC1 952981071 RLPGJJQLGPAYHN-UHFFFAOYSA-N 430.552 4.286 0 50 IIAA O=C(CCN1C(=O)NC2(CCCCC2)C1=O)N[C@@H](c1cccc2ccccc12)C(F)(F)F 1875258478 PMPULAJDEDDCEY-IBGZPJMESA-N 447.457 4.204 0 50 IIAA COc1c(F)cc2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)sc2c1F 1875343787 UTHZDSJWLYKWAB-UHFFFAOYSA-N 430.402 4.324 0 50 IIAA O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1)c1c(C2CC2)nc2sccn12 2325706788 VYYCKXRQWIPNLD-IBGZPJMESA-N 430.533 4.253 0 50 IIAA COc1cc(C(=O)N=[S@](C)(=O)C2CCN(C(=O)[C@H](C)C(C)(C)C)CC2)ccc1Cl 2332238761 KMSGGOOBJDEONF-MLNJSSBLSA-N 443.009 4.260 0 50 IIAA CCCc1cc(N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2[C@H]3Cc2cccc(OC)c2)nc(C)n1 2356145867 LLYWSTPZZQJTGY-CZSZKKDXSA-N 444.579 4.315 0 50 IIAA COc1cccc(C[C@H]2[C@H]3C[C@H](CN(C(=O)c4cc(C)nc(C)c4)C3)[C@@H]3CCCCN23)c1 2356162038 UYDLDXBCTGEJDH-IWOFBJJHSA-N 433.596 4.265 0 50 IIAA CC(=O)N1CCN(c2ccccc2NC(=O)c2cc(Br)ccc2Cl)CC1 1070788 MRPAKBIVMHARNX-UHFFFAOYSA-N 436.737 4.023 0 50 IIAA CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(Cl)c2Cl)cc1 1108720 YAZSMOMAOIXUIY-LBPRGKRZSA-N 431.341 4.088 0 50 IIAA CCc1c(O)nc(SCC(=O)Nc2cccc3ccccc23)n(-c2ccccc2)c1=O 1230411 VZBSMUSZEJEKKI-UHFFFAOYSA-N 431.517 4.385 0 50 IIAA CCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1-c1ccc(OC(F)F)cc1 2792130 SITKZQYTNJDFKR-UHFFFAOYSA-N 447.463 4.313 0 50 IIAA C[C@@H](Sc1nc2c(c(=O)[nH]1)CCCC2)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 8587360 BUOBCPOGQNZAKC-SECBINFHSA-N 431.867 4.440 0 50 IIAA CC(C)(C)OC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OC(C)(C)C)[C@H]1c1ccc(Cl)cc1 8660782 QGSYQWMAQIQJSC-JFNLIGNMSA-N 438.948 4.063 0 50 IIAA CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(OC)c1 9479675 NTYWDZWTKVPJNK-UHFFFAOYSA-N 432.933 4.270 0 50 IIAA CC(C)OCCN[C@H]1CCc2c(sc3ncn(CCc4ccccc4Cl)c(=O)c23)C1 11910215 MSQYYNRSDXHAEI-KRWDZBQOSA-N 446.016 4.226 0 50 IIAA CCOC(=O)[C@@H]1CCCN(Cc2cn(-c3ccccc3F)nc2-c2ccc(OC)cc2)C1 12298416 RMTPPSFFYKIMGC-LJQANCHMSA-N 437.515 4.462 0 50 IIAA COc1ccc(Cc2nc3ccc(C(=O)N4CCC[C@H](CN5CCCC5)C4)cc3o2)cc1 12385201 VJGBQIQWIIUKMG-HXUWFJFHSA-N 433.552 4.375 0 50 IIAA CC(C)OC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)/C=C/C(=O)O 15746594 CTOKRQXUFVHARH-BQYQJAHWSA-N 438.299 4.322 0 50 IIAA CC[C@H](Oc1ccccc1)C(=O)NC1CCC(NC(=O)[C@@H](CC)Oc2ccccc2)CC1 16246749 IMDCXNKHQBOCER-DZRWWGTPSA-N 438.568 4.245 0 50 IIAA Cc1cnccc1CN(C)Cc1c(C(=O)N(C)CCc2ccccc2)nc2c(C)cccn12 55109376 RUCXKSHETCLBQE-UHFFFAOYSA-N 441.579 4.293 0 50 IIAA CC(C)NC[C@@H](O)C[C@@]1(c2ccccc2)C(=O)N(c2ccccc2)N=C1c1ccccc1 96028164 IIVNNPIJYWKFSK-IGKIAQTJSA-N 427.548 4.125 0 50 IIAA COc1c(F)cccc1C(=O)N1C[C@@H](C)CC[C@H]1CNc1ccc(Br)cn1 96917227 TWCRHJLMMAYSTE-ZFWWWQNUSA-N 436.325 4.345 0 50 IIAA C[C@@H](Oc1ccc2cc(-c3ccccc3)c(=O)oc2c1)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1 238900481 ITGDFJSZWWNVPR-ZHALLVOQSA-N 449.503 4.235 0 50 IIAA Cc1ccnc2nc(SCC(=O)Nc3ccccc3C(=O)Nc3ccc(F)cc3)[nH]c12 239636997 BIEDBUHWMGTIJU-UHFFFAOYSA-N 435.484 4.389 0 50 IIAA COc1ccc2c(C)c(CC(=O)N[C@@H](c3nc4ccccc4[nH]3)C(C)C)c(=O)oc2c1OC 334161421 BNDJRZAZYLFLPB-OAQYLSRUSA-N 449.507 4.051 0 50 IIAA O=C(N[C@@H](C(=O)N1CCC2(CC1)OCCc1ccsc12)c1ccccc1)c1ccccc1 491779315 AJEBVSPLCQUQNF-JOCHJYFZSA-N 446.572 4.310 0 50 IIAA C[C@@H](NC(=O)/C=C/c1ccc(-c2ccccc2)s1)C(=O)Nc1ccc(-n2cncn2)cc1 1875252298 BXQOQIGCNMJKTO-ABDJAZHISA-N 443.532 4.152 0 50 IIAA C[C@H](C(=O)N1CC(C)(c2ccccc2F)C1)[C@H](C)C(=O)N1CC(C)(c2ccccc2F)C1 2325744886 ZMJIFVSEVBXUDV-ROUUACIJSA-N 440.534 4.137 0 50 IIAA NC[C@H](CC(=O)Nc1ccc2nc(C(F)F)[nH]c2c1)c1ccc(Br)s1 2325860969 AKCDCWMQUVRZKJ-QMMMGPOBSA-N 429.290 4.396 0 50 IIAA COc1ccc2cc(C(=O)N[C@H](C)[C@H](NC(=O)c3coc(C(F)F)c3)C(C)C)n(C)c2c1 2325876874 CTLOMTRWNZEOAW-ZUOKHONESA-N 447.482 4.290 0 50 IIAA COc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1 1117291 BPDROWZKSOVZHV-UHFFFAOYSA-N 433.489 4.297 0 50 IIAA Cn1nc(-c2ccc(N3CCCCC3)c(NC(=O)c3ccco3)c2)c2ccccc2c1=O 1142351 MLCDLCUZTDXWOD-UHFFFAOYSA-N 428.492 4.436 0 50 IIAA COC(=O)c1c(NC(=S)NC(=O)c2ccc3c(c2)OCO3)sc2c1CCCCCC2 2373797 YVJLGLANLJHTMJ-UHFFFAOYSA-N 446.550 4.049 0 50 IIAA O=C(CCC(F)(F)F)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@H]1CCCO1 11843715 DJIDWRYJZJJHGK-JOCHJYFZSA-N 438.534 4.216 0 50 IIAA CCN(CC)CCN(CC)C(=O)c1ccc(-c2cccs2)nc1N1CCSCC1 12099687 IGMDPTQTBFTUTF-UHFFFAOYSA-N 432.659 4.167 0 50 IIAA CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)c1cccc(I)c1 12382439 SPVPCFPCPDPFOX-UHFFFAOYSA-N 447.276 4.392 0 50 IIAA CC[C@@H](NC(=O)c1cn(Cc2ccccc2C(F)(F)F)nn1)c1nc2cc(C)ccc2[nH]1 12433957 MIAQDLDTHWYHGA-MRXNPFEDSA-N 442.445 4.411 0 50 IIAA Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1C(=O)C[C@H](c1ccccc1F)C2 19899772 LJFJKDHSCIZOCA-HXUWFJFHSA-N 430.527 4.159 0 50 IIAA 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 64858141 OTZRAYGBFWZKMX-GOXXCFNHSA-N 439.618 4.311 0 50 IIAA in-vitro O=C(Nc1ccc2ccccc2c1)N1CCN(c2ccc(Nc3ccccn3)nn2)CC1 65362202 GZBNINXXTWKFFC-UHFFFAOYSA-N 425.496 4.123 0 50 IIAA CCOC(=O)[C@@H]1C(=O)OC(C)(C)[C@H]1[C@@H](C(=O)c1ccc(Br)cc1)C(C)C 101922677 JKYWIBVRPSOIRT-XHSDSOJGSA-N 425.319 4.035 0 50 IIAA COc1cc(OC)cc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3ccc(F)cc3)C2)c1 170615175 OGSOTYBNPACAHG-QHCPKHFHSA-N 440.496 4.383 0 50 IIAA 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)N5[O] 1772492766 HSNHEWPTHWDUDJ-VACIPSOVSA-N 434.597 4.084 0 50 IIAA O=C(CN1CCc2[nH]nc(C(F)(F)F)c2C1)N1c2ccccc2CCc2ccccc21 2325748811 XTETXCGKUNJWAI-UHFFFAOYSA-N 426.442 4.250 0 50 IIAA CCOC(=O)[C@@H](Cc1cc(Cl)sc1Cl)NC(=O)Cn1ccc2ccc(F)cc21 2325851353 XKIZQFWWHMVJMN-CQSZACIVSA-N 443.327 4.439 0 50 IIAA CC1(C(=O)N2CCC([S@@](C)(=O)=NC(=O)C3CC4(CCC4)C3)CC2)CCC(F)(F)CC1 2332238664 HESJOGPKQPLJIK-SSEXGKCCSA-N 444.588 4.398 0 50 IIAA CCn1c(SCC(=O)Nc2ccccc2OC)nc2sc3c(c2c1=O)CCCC3 2399216 QLCFTQXNHMFWRF-UHFFFAOYSA-N 429.567 4.096 0 50 IIAA O=C(CF)N[C@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl 2706954 NOBLTMWTVFJPIN-SECBINFHSA-N 427.543 4.062 0 50 IIAA COCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccccc1)c1ccccc12 2954968 RKRFUQZMNKMHMI-UHFFFAOYSA-N 439.489 4.498 0 50 IIAA CN1CCC(N(C)C(=O)CC[C@H]2CCCN(Cc3nc(-c4ccccc4)cs3)C2)CC1 11717151 WVIIMWNPIKIHCX-HXUWFJFHSA-N 440.657 4.355 0 50 IIAA O=C(NCc1cc(F)ccc1F)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 12297415 MGIKKKLVNJYGEP-UHFFFAOYSA-N 437.490 4.333 0 50 IIAA O=C(NC[C@H]1CCCN(Cc2cnc(-c3ccccc3)s2)C1)c1n[nH]c2ccccc12 12443433 YQDBZWUURZJLCN-QGZVFWFLSA-N 431.565 4.328 0 50 IIAA COc1ccc(-c2nn(-c3ccccc3C)cc2CN2CCCN(C(C)=O)CC2)cc1F 12709745 XINZYBCXGCOLLM-UHFFFAOYSA-N 436.531 4.050 0 50 IIAA CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN(CC)CC)c1ccccc1[S@]2=O 13154572 TYCOHDNYAYQQMC-PMERELPUSA-N 429.542 4.132 0 50 IIAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NC(C)C)cnc2n1C[C@H]1CCCO1 14748488 XMSAEHPNXIPBSL-GOSISDBHSA-N 436.512 4.075 0 50 IIAA CN(Cc1cscn1)[C@@H]1CCc2c(sc3ncn(Cc4ccc(F)cc4)c(=O)c23)C1 14879880 GCLOANFITGHOND-QGZVFWFLSA-N 440.569 4.091 0 50 IIAA O=C(CC[C@H]1CCCN(Cc2ccc3c(c2)OCCO3)C1)NCc1ccccc1Cl 14965690 DRMJXODWEOTVFH-GOSISDBHSA-N 428.960 4.420 0 50 IIAA CCOc1ccc(N2C(=O)C[C@@H](SCCC(=O)Nc3ccc(Cl)cc3)C2=O)cc1 16447708 BYIRPHVDXMIYCL-GOSISDBHSA-N 432.929 4.133 0 50 IIAA COc1ccc(CN2CCN(Cc3cnc(-c4ccccc4)s3)C[C@@H]2CCO)cc1C 19842505 XOVQJTBNKFCFTH-QFIPXVFZSA-N 437.609 4.196 0 50 IIAA OCC[C@@H]1CN(CC2=Cc3cc(Cl)ccc3OC2)CCN1CCCc1ccccc1 20781162 HKDWOQIEBCPHIO-XMMPIXPASA-N 426.988 4.117 0 50 IIAA Cc1nc(N2CCCCC2)cc(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)n1 21795183 CEPBKLOHQOQPPE-UHFFFAOYSA-N 448.493 4.148 0 50 IIAA Cc1ccc(-c2nn(Cc3ccccc3)cc2CNc2ccc(OCC(N)=O)cc2)cc1 237697868 GVSXJFPSBKCELT-UHFFFAOYSA-N 426.520 4.383 0 50 IIAA C[C@H](c1ccsc1)N1CCN(C(=O)c2cc(=O)c3ccc(Br)cc3o2)CC1 2325850001 IVWICEDQMDFCKH-CYBMUJFWSA-N 447.354 4.136 0 50 IIAA Cc1nc([C@H]2CCCN(C)C2)sc1C(=O)N[C@@H](CN1CCCCC1)c1ccccc1 2325880058 SGQTUHOWICQFSZ-SFTDATJTSA-N 426.630 4.218 0 50 IIAA O=C(CCCNC(=O)OCc1ccccc1)Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1 2999919 QYVWTEBMNWRGHK-UHFFFAOYSA-N 449.381 4.424 0 50 IIAA COCCCC1CCN(Cc2cccc(OC[C@H](O)CN(C)C3CCCCC3)c2)CC1 11817332 YSKGCUZEEDIMFR-RUZDIDTESA-N 432.649 4.329 0 50 IIAA COc1ccc(C(=O)NC2CC2)c(OC2CCN(Cc3ccc(SC)cc3)CC2)c1 11955512 QAPUQSQUGUASHL-UHFFFAOYSA-N 426.582 4.353 0 50 IIAA O=C1C[C@@H](CNCc2cn(-c3ccc(F)cc3)nc2-c2ccccc2Cl)CN1C1CC1 12385461 HNSRFGDBHMEROH-INIZCTEOSA-N 438.934 4.432 0 50 IIAA CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1cc3ccccc3o1)CC2 14747618 BGGWAYXQNOXGLQ-UHFFFAOYSA-N 443.547 4.219 0 50 IIAA CCCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCC3)nnc1C(C)C 17100740 KDVBCBKUVXLXKC-UHFFFAOYSA-N 436.603 4.269 0 50 IIAA COc1ccc(C(=O)[C@H]2CCCN(Cc3ccc(CN4CCCC4)s3)C2)cc1OC 19112068 OEGNPPGYYNULEU-IBGZPJMESA-N 428.598 4.456 0 50 IIAA COc1ccccc1N1CCN([C@H]2CCCN(Cc3ccc4cccc(F)c4n3)C2)CC1 19223025 HZYWYIGCUCMWCW-QFIPXVFZSA-N 434.559 4.169 0 50 IIAA CCn1c2ccccc2c2cc(CN3CCN(S(=O)(=O)Cc4ccccc4)CC3)ccc21 19852325 MKDSONSPAUCRSR-UHFFFAOYSA-N 447.604 4.462 0 50 IIAA COc1ccccc1N1CCN([C@H]2CCCN(C(=O)c3ccccc3C(F)(F)F)C2)CC1 55091115 QATDKMWNIKZAST-SFHVURJKSA-N 447.501 4.141 0 50 IIAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccn2)C(=O)N1c1cccc(C(F)(F)F)c1 170591368 CABXKYXOJAOEDY-SLFFLAALSA-N 439.393 4.152 0 50 IIAA Cc1cc2n(n1)[C@@H](C(F)(F)F)CCN2S(=O)(=O)Cc1ccccc1C(F)(F)F 253429963 VZKFZUQSHJTSFC-CYBMUJFWSA-N 427.370 4.054 0 50 IIAA O=C(N1CCOc2ccc([C@@H](O)c3ccccn3)cc2C1)C1(c2ccc(Cl)cc2)CC1 299765439 AXBPLLNGZDVGIQ-HSZRJFAPSA-N 434.923 4.270 0 50 IIAA O=C(N[C@H](C(=O)O)c1ccccc1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCC2 1875333417 SXCKTSPSMGNDFN-SFHVURJKSA-N 430.291 4.224 0 50 IIAA CCCCc1oc2ccccc2c1C(=O)NCc1ccc(CN2CCC(C(N)=O)CC2)cc1 2325862943 OGNPDUCCKXSPJU-UHFFFAOYSA-N 447.579 4.403 0 50 IIAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc1 671415 QYERRFPWZFCWTQ-ZDUSSCGKSA-N 445.368 4.430 0 50 IIAA COc1ccccc1NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1 1133789 SGBVQSNHLQQPPV-UHFFFAOYSA-N 438.549 4.454 0 50 IIAA COc1ccc(-n2c(S)nnc2[C@@H](C)n2nc(C(F)(F)F)cc2C2CC2)c(OC)c1 2792600 RZFONRQNNHHUPH-SNVBAGLBSA-N 439.463 4.275 0 50 IIAA O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc(NC(=O)c2ccco2)cc1 9287771 AGLCWGQWADHOOP-UHFFFAOYSA-N 429.226 4.245 0 50 IIAA CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(OC)c(COC)c2)CC1 11954342 FNDDWFQDOPSAJL-UHFFFAOYSA-N 441.568 4.456 0 50 IIAA CC[C@H](COC)NC(=O)c1cnn(-c2nccc(-c3cc(C)sc3C)n2)c1C1CC1 12039059 YMPXQEGNNWTJKD-MRXNPFEDSA-N 425.558 4.040 0 50 IIAA COc1cc(CN(Cc2cccnc2)C(=O)c2ccccc2OC)ccc1O[C@H]1CCOC1 12165243 VBVNHETXESZNEP-NRFANRHFSA-N 448.519 4.109 0 50 IIAA O=C(NC[C@H]1Cc2cc(F)cc(-c3cncnc3)c2O1)C1(c2ccc(Cl)cc2)CCC1 12281425 MXBLQLIYPCAKQI-HXUWFJFHSA-N 437.902 4.478 0 50 IIAA O=C(Cc1ccccc1)Nc1ccnn1C1CCN(Cc2cccn2-c2ccccn2)CC1 12306703 QYVMDMKRNIJIPO-UHFFFAOYSA-N 440.551 4.087 0 50 IIAA CN1C(=O)N[C@H](c2ccc(Br)cc2)C2=C1CN(c1ccc(Cl)cc1)C2=O 12416643 ULTVKPZLSRMXHB-QGZVFWFLSA-N 432.705 4.100 0 50 IIAA COc1ccccc1CN(C)Cc1cccc(OC[C@@H](O)CN(C)C2CCCCC2)c1 12714562 RZTMKHGHLVSSQM-DEOSSOPVSA-N 426.601 4.331 0 50 IIAA Cc1n[nH]c(C)c1CNCc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn12 13636535 QCDVVRSQNHREPL-UHFFFAOYSA-N 428.968 4.024 0 50 IIAA CC[C@H](C(=O)Nc1ccc2c(c1)OCO2)n1nc(-c2ccccc2)c2c(c1=O)CCCC2 20095411 WJQIQFYJDWYKPM-HXUWFJFHSA-N 431.492 4.108 0 50 IIAA COc1ccc(CN2CCC3(CC[C@H](CNC(=O)c4cccnc4)O3)CC2)c2ccccc12 20271628 CIPYYMCKJGOTEI-JOCHJYFZSA-N 445.563 4.187 0 50 IIAA NC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)cc1N1CCCCC1 170617485 DYLSXWLNSDHVCG-UHFFFAOYSA-N 447.560 4.148 0 50 IIAA Cc1ccc(S(=O)(=O)c2ccc(CSc3nc4nc(C)c(C)c(C)n4n3)cc2)cc1 170637532 NWRJZJKHRYFODN-UHFFFAOYSA-N 438.578 4.483 0 50 IIAA CCCCCCN1C(=O)NC(=O)[C@]2(Cc3cc4cc(C)ccc4nc3N3CCCC[C@H]32)C1=O 208133497 AXSNGHAVDXRFPZ-HFZDXXHNSA-N 448.567 4.103 0 50 IIAA CCc1c(OCC(=O)Nc2ccc(Br)cc2F)c(=O)ccn1CCC(C)C 263587905 MQJLIZVZJJWEDA-UHFFFAOYSA-N 439.325 4.376 0 50 IIAA O=C(c1cc(C(F)F)[nH]n1)N1CCCOc2cccc(c2)CC[C@@H]2CCCCN2CC1 1857696993 RHNQDGMLKSZDHL-SFHVURJKSA-N 432.515 4.059 0 50 IIAA CCOc1cccc(CN(C(C)=O)c2ccc3[nH]c(=O)[nH]c3c2)c1OCc1ccccc1 806057 XOQSIQPMQVAYJO-UHFFFAOYSA-N 431.492 4.387 0 50 IIAA CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(C)cc1 1087590 VJGQORSIBCILIO-JOCHJYFZSA-N 432.549 4.204 0 50 IIAA O=C1c2ccccc2C(=O)N1CCCSc1nnc(-c2ccncc2)n1-c1ccccc1 2674846 TUXHCTJLBSLIAF-UHFFFAOYSA-N 441.516 4.108 0 50 IIAA CCOC(=O)c1sc(NC(=O)CCCOc2ccc(OC)cc2)c(C(=O)OCC)c1C 4290585 HSWKFTWIUQQYLW-UHFFFAOYSA-N 449.525 4.216 0 50 IIAA COc1cccc(C(=O)N(Cc2cccc(OCCN3CCCCC3)c2)C2CC2)c1OC 11909872 GAOLEKIBHLYGMT-UHFFFAOYSA-N 438.568 4.373 0 50 IIAA Cc1cc(C)n(CCC(=O)N(Cc2ccc(OC[C@@H]3CCCO3)cc2)Cc2cccnc2)n1 12162535 JBIKGZSBLXWHKU-VWLOTQADSA-N 448.567 4.072 0 50 IIAA Cc1ccc(NC(=O)Cn2nnc(-c3ccc(C(F)(F)F)cc3)n2)cc1Br 12462186 OOEJQCVAAXDDGK-UHFFFAOYSA-N 440.223 4.069 0 50 IIAA CO[C@@H](c1ccccc1)c1nnc(CCC(=O)NCCc2ccc(C(F)(F)F)cc2)o1 12594823 QUDBQWHBDSSPON-FQEVSTJZSA-N 433.430 4.116 0 50 IIAA COc1ccc(C(=O)NCc2cccc3ccccc23)cc1OC1CCN(C(C)=O)CC1 12702613 GVQKNFQCDGTTAK-UHFFFAOYSA-N 432.520 4.168 0 50 IIAA COc1cccc(C[C@H](C2CCN(C(=O)C3=CCCC3)CC2)N(C)C(=O)c2ccco2)c1 14993119 RAIFIXZZHVMQED-HSZRJFAPSA-N 436.552 4.320 0 50 IIAA CCc1c(C)sc(NC(=O)[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c1C(=O)NC1CCCC1 17098109 FPNWZPLAVVKTCI-GNNGFNCTSA-N 432.586 4.367 0 50 IIAA Cc1ccc(Nc2nc(C)cc(N3CCN(C(=O)Nc4cc(F)cc(F)c4)CC3)n2)cc1 67603388 FHTJENYSSBTQFV-UHFFFAOYSA-N 438.482 4.469 0 50 IIAA Cc1ccc(-c2cc3c(=O)n(CCNC(=O)c4ccc(F)cc4Cl)ccn3n2)c(C)c1 169775704 KGXPGCKPCLKMFG-UHFFFAOYSA-N 438.890 4.002 0 50 IIAA c1ccc(CO[C@@H]2[C@H]([C@@H]3COC4(CCCCC4)O3)O[C@H]3OC4(CCCCC4)O[C@H]32)cc1 250649163 OAEPJJXLQXXGMV-HPAIXVDQSA-N 430.541 4.448 0 50 IIAA biogenic Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@@H](c1ccc3ncccc3c1)CC(=O)O2 253406678 JCHOSQZBOWHFPI-OAQYLSRUSA-N 426.472 4.094 0 50 IIAA biogenic CCn1ccc(=O)c(NC(=O)N2CCc3c(cccc3NC(=O)Nc3ccccc3F)C2)c1 1875260040 QYOMYNZRDSCTAZ-UHFFFAOYSA-N 449.486 4.242 0 50 IIAA O=c1ncn(-c2ccc(C(F)(F)F)cc2)n1Cc1nnc(-c2cccc3ccccc23)o1 2325793072 DYISDLZVKJCFRQ-UHFFFAOYSA-N 437.381 4.304 0 50 IIAA Cc1nc(C(C)C)oc1C(=O)N=[S@@]1(=O)CCCN(C(=O)C2CCC(C3CC3)CC2)CC1 2332238453 ZJCLCZAAABALRD-ZBFIVTNSSA-N 449.617 4.163 0 50 IIAA CCSc1nc2ccc(NC(=O)c3ccccc3C(=O)N3CCOCC3)cc2s1 713531 FPJZPYQZXVZLBQ-UHFFFAOYSA-N 427.551 4.133 0 50 IIAA Brc1ccccc1CN1CCN(C2CCN(Cc3ccccc3)CC2)CC1 22135431 REKOEVOMKJJQFM-UHFFFAOYSA-N 428.418 4.231 0 50 IIAA Cc1ccc(N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccccc2)cc1Cl 101669961 DKXSREYRDUVDKW-FIKGOQFSSA-N 432.973 4.149 0 50 IIAA Cc1noc(C)c1COc1ccc(Cc2nc(-c3cnc(C4CCCC4)nc3N)no2)cc1 426212581 IAYWUNOPPDVSEX-UHFFFAOYSA-N 446.511 4.541 0 50 IIAA COc1cc(NC(=O)c2ccn(C(F)F)n2)cc(S(=O)(=O)c2ccc(Cl)cc2)c1 2794294 PTDYADWGEGFDLY-UHFFFAOYSA-N 441.843 4.025 0 50 IIAA C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@H]([C@]1(O)C(=O)Nc3ccccc31)C2=O 39262261 ANRFRODGBYZULY-WMIXDOKSSA-N 437.580 4.025 0 50 IIAA Cc1cc(-c2cccc(Cl)c2)ccc1NC(=O)NC[C@@H]1CCC[C@]12NC(=O)N(C)C2=O 752668644 HQCBFOJCDOTJJZ-SBUREZEXSA-N 440.931 4.157 0 50 IIAA O=C(Nc1ccc(Oc2ccc(Cl)nn2)cc1)C(=O)N1CCC[C@H]1c1cccc(F)c1 733666187 YAEXJECWABQIQL-SFHVURJKSA-N 440.862 4.364 0 50 IIAA Cc1cc(Cl)c(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1OCC(N)=O 645294 CCDRRCHFDYIAGX-UHFFFAOYSA-N 446.912 4.106 0 50 IIAA O=C(/C=C/c1ccccc1)Oc1cccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)c1 677920 WLNMAQFTXWQUKP-JWHUVLAVSA-N 426.472 4.297 0 50 IIAA CCOc1ccc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(Br)cc2)cc1 708948 BOXXZIUZUIXLKZ-SFHVURJKSA-N 430.302 4.114 0 50 IIAA COc1cc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(Cl)cc2)c(OC)cc1Cl 1117186 PPYPJZGHTKCFJH-GOSISDBHSA-N 436.295 4.277 0 50 IIAA COc1ccc(CNC2(c3ccccc3)CC2)cc1OC[C@@H](O)CN(C)Cc1ccccc1 12051533 SUDQJEZTBWPIQL-VWLOTQADSA-N 446.591 4.346 0 50 IIAA CC(C)CN(C)C(=O)c1cn(C(C)C)cc(C(=O)N[C@H](C)c2ccc(Cl)cc2)c1=O 12056309 BGKBJYRNBQHGJQ-MRXNPFEDSA-N 431.964 4.302 0 50 IIAA CSc1ccc2c(c1)CCN(C(=O)c1cn(Cc3cccc(C(F)(F)F)c3)nn1)C2 12576306 KNCFUNJAEWUSQP-UHFFFAOYSA-N 432.471 4.266 0 50 IIAA COc1ccc(C[C@]2(CCC(=O)N[C@H](c3ccccc3)c3ccco3)CCC(=O)N2)cc1 14885881 OJBGNHRMUIVAQX-FTJBHMTQSA-N 432.520 4.166 0 50 IIAA CN(Cc1ccc2c(c1)OCCO2)Cc1nnc(SCc2ccccc2Cl)n1C 14997862 FSBJZPLOLYGSIC-UHFFFAOYSA-N 430.961 4.164 0 50 IIAA COC(=O)c1ccccc1NC(=O)c1ccc(CN2CCN(c3ccccc3)CC2)cc1 15723543 NRMAIFLGTFKTIN-UHFFFAOYSA-N 429.520 4.048 0 50 IIAA CC(=O)O[C@@H](C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1 19808275 FEVCCASQPMYOGA-AREMUKBSSA-N 428.532 4.225 0 50 IIAA O=C(NCCC1=CCCCC1)c1ccc(Cn2ccn3nc4c(c3c2=O)CCCC4)cc1 169760220 WSBBISZOXUWVFJ-UHFFFAOYSA-N 430.552 4.043 0 50 IIAA CCn1c(SCC(=O)Nc2ccc(Cl)c(C(=O)OC)c2)nnc1-c1ccc(C)cc1 2841096 HUZMIYCJYCMNMR-UHFFFAOYSA-N 444.944 4.444 0 50 IIAA COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3Br)n2C)cc1 2450049 RJFSFETYKLNEGJ-UHFFFAOYSA-N 447.358 4.292 0 50 IIAA O=C(NCc1ccc(Oc2cccnc2)c(F)c1)N(CCO)Cc1ccc(Cl)cc1 1875262383 ZGWFGVLFIQCPDK-UHFFFAOYSA-N 429.879 4.371 0 50 IIAA O=C(O)c1cnc(C2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)nc1 1775956560 NQMCNVLKKRVKDD-UHFFFAOYSA-N 429.476 4.303 0 50 IIAA Cc1ccc(NCCC(=O)Nc2cccc(S(=O)(=O)C3CCOCC3)c2)cc1Cl 2325731484 BISRVYOCLDXIJK-UHFFFAOYSA-N 436.961 4.042 0 50 IIAA CC(=O)O[C@@H]1CC=C2[C@H](CC[C@@H](C)[C@]2(C)Cc2c(O)cc(CO)c(C=O)c2O)C1(C)C 2332925157 XULYKWDONUXBJD-PEOYWYSRSA-N 430.541 4.286 0 50 IIAA Cc1ccccc1C(=O)N[C@@H](NC(=S)Nc1cccc(O)c1)C(Cl)(Cl)Cl 939595 VJMWOTWSKYKKCG-HNNXBMFYSA-N 432.760 4.113 0 50 IIAA CS(=O)(=O)N(CC(=O)Nc1c(F)cccc1F)c1ccc(Oc2ccccc2)cc1 1120633 VPGROQMYXRUAQQ-UHFFFAOYSA-N 432.448 4.162 0 50 IIAA Cc1cc(C)cc(OCC(=O)Nc2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCCC3)c1 1132327 BTRCQKWBZOAXLP-KRWDZBQOSA-N 442.581 4.170 0 50 IIAA Cc1ccc(SCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 2059711 HCTFOOBHGNYGMV-UHFFFAOYSA-N 440.590 4.099 0 50 IIAA Cc1csc(NC(=O)c2ccn(COc3ccc(Cl)cc3Br)n2)n1 2794350 SXPUTMOWIJQLCI-UHFFFAOYSA-N 427.711 4.353 0 50 IIAA Cc1cnc(SC[C@@H]2CCCO2)nc1[C@H]1CCCN(C(=O)c2cccc(F)c2F)C1 11880609 ICKSYCVYPQIPGM-HOTGVXAUSA-N 433.524 4.354 0 50 IIAA COCc1c(C(=O)N2CCCCCC2)cnn1-c1nccc(-c2cc(C)sc2C)n1 12132244 ZAVWGHKRLNDDMR-UHFFFAOYSA-N 425.558 4.170 0 50 IIAA CC[C@H](C)N1CCC2(CC1)C(=O)N(CCCc1cccnc1)C(=O)N2Cc1ccccc1 14538512 CIVWRFARXJSJPZ-NRFANRHFSA-N 434.584 4.112 0 50 IIAA O=C1CC[C@@H](CCNCc2cc3c(cc2Cl)OCO3)N1Cc1nc2ccccc2s1 14967081 QYNRIIJQUFSIEY-HNNXBMFYSA-N 443.956 4.349 0 50 IIAA CCCCOc1ccc(/C=c2\sc3nc(-c4ccc(Cl)cc4)nn3c2=O)cc1OC 22258146 AKMPRYXQMPHMQM-UYRXBGFRSA-N 441.940 4.207 0 50 IIAA Brc1cnc(Br)c(NC2CCN(Cc3ccccn3)CC2)c1 225817696 OJYDWWNXGRQOFL-UHFFFAOYSA-N 426.156 4.078 0 50 IIAA COCCn1ccc2cc(C(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@H]56)[C@@H]43)ccc21 257198980 NXJGYADPPJAYQP-POMLREGLSA-N 433.596 4.323 0 50 IIAA biogenic COc1ccc2cc(-c3cc(C(=O)N4CCc5nn[nH]c5C4)c4ccccc4n3)ccc2c1 747989796 HGSJUGYTZLUUNN-UHFFFAOYSA-N 435.487 4.380 0 50 IIAA COC(=O)c1c(NC(=O)COc2cccc(Br)c2)sc2c1CC[C@@H](C)C2 729992 MPCQMFHGFOCDGG-LLVKDONJSA-N 438.343 4.440 0 50 IIAA CCN(CC)C(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCC3 1076486 JURKXJNYOPZVKJ-UHFFFAOYSA-N 441.622 4.346 0 50 IIAA Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1 1147538 CWRWXJWUCZCYHX-UHFFFAOYSA-N 436.942 4.250 0 50 IIAA CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccccc2Br)NC(=S)N1 1158973 WXWUCKHXOUYABB-GOSISDBHSA-N 430.371 4.497 0 50 IIAA CC(=O)c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C(C)=O)(c5ccccc54)[C@@H]3C2=O)cc1 1171077 ZKZAHGICYKMXEU-GMMLXXJASA-N 435.479 4.029 0 50 IIAA CCN(CC(=O)Nc1cc(Cl)ccc1OC)S(=O)(=O)c1ccc2ccccc2c1 2887475 ACVBPVXWTFMGML-UHFFFAOYSA-N 432.929 4.151 0 50 IIAA O=C(Cc1ccc(F)cc1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@H]1CCCO1 11699355 KCESARLRSWSEIO-XMMPIXPASA-N 442.550 4.427 0 50 IIAA Cc1ccc(C)c(N2CCN(C(=O)c3c(Cc4ccccc4F)n(C)c(C)cc3=O)CC2)c1 11913585 FWTTVNIRAUFHJE-UHFFFAOYSA-N 447.554 4.003 0 50 IIAA CCOC(=O)[C@]1(CCc2ccccc2)CCCN(C(=O)CCn2cnc3ccccc32)C1 12448825 FHEQOULWVWOPDZ-SANMLTNESA-N 433.552 4.231 0 50 IIAA CC1(C)C[C@@H](C(=O)N2CCC[C@@H]3CN(C(=O)CCCc4ccccc4)CC[C@@H]32)CCO1 15068800 SMUFCHUQYCIZNG-ZRBLBEILSA-N 426.601 4.054 0 50 IIAA COCCN(C)Cc1ccc2c(NC(=O)c3ccccc3Cl)c(C(=O)OC)sc2n1 64045221 QSFSFPVCKMFSMZ-UHFFFAOYSA-N 447.944 4.067 0 50 IIAA CN(C)c1cccc([C@@H]2CC(c3cccc(Br)c3)=NN2C(=O)CCC(=O)O)c1 225849392 DBQLYQBOEYGVQJ-IBGZPJMESA-N 444.329 4.058 0 50 IIAA CCc1nnc(COc2cc(C(F)(F)F)nc3ccc(I)cc23)o1 253415869 KYSCCDXHKXCVAH-UHFFFAOYSA-N 449.170 4.383 0 50 IIAA O=C(Nc1ccc(N2CCOCC2)cc1C(F)(F)F)Nc1c[nH]nc1-c1nccs1 446129556 GDLRBZMYBYEHTG-UHFFFAOYSA-N 438.435 4.033 0 50 IIAA O=S(=O)(c1ccccc1N1CCC(O)(c2ccccc2C(F)(F)F)CC1)C(F)F 764913027 GGBHDACTITUYPG-UHFFFAOYSA-N 435.414 4.190 0 50 IIAA COc1ccc([C@H](NC(=O)N[C@H](c2ccc(Cl)cc2)c2nccn2C)C(F)F)cc1 1875336255 AWBYXIJJFUOXIU-ZWKOTPCHSA-N 434.874 4.477 0 50 IIAA O=S(=O)(c1ccccc1)c1nc(Cc2cccc3ccccc23)oc1N1CCOCC1 626218 QBAYUXSOIDAGBB-UHFFFAOYSA-N 434.517 4.088 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2)c2ccc(Cl)cc2)cc1 652322 UBNQHMBBUCSNFW-UHFFFAOYSA-N 428.941 4.160 0 50 IIAA CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCCCC2)cc1 676974 SDPIXEXKNVCXSV-UHFFFAOYSA-N 445.610 4.295 0 50 IIAA CCOc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc12 1110497 SNLTYKFVWSQNEC-UHFFFAOYSA-N 430.957 4.403 0 50 IIAA COc1ccc(CCN2C(=O)O[C@H](c3ccc(OC)cc3)[C@]2(O)c2ccc(OC)cc2)cc1 1427218 BMGZPSGFNQOESX-AOYPEHQESA-N 449.503 4.294 0 50 IIAA Cc1cccc(N(C[C@H](O)CN(CC(C)C)CC(C)C)S(=O)(=O)c2ccccc2)c1 1793790 NYRLHVVVDSSCIY-HSZRJFAPSA-N 432.630 4.165 0 50 IIAA Cc1cc(C(=O)N(CC2CCN(C3Cc4ccccc4C3)CC2)C[C@H]2CCCO2)c(C)o1 11775884 OPKZZJXRVDLKAS-RUZDIDTESA-N 436.596 4.397 0 50 IIAA CCn1cc(CN(CC2CCN(Cc3ccccc3F)CC2)C[C@H]2CCCO2)c(C)n1 11844073 DIKZVMMSHCWWSI-XMMPIXPASA-N 428.596 4.244 0 50 IIAA COc1ccccc1[C@H]1CN(CC(=O)N(C)[C@@H](C)c2nccs2)Cc2ccccc2O1 11969224 INGICHJDQCTECO-HTAPYJJXSA-N 437.565 4.307 0 50 IIAA COc1cccc(CC(=O)NC[C@H]2Cc3cc(F)cc(-c4ccc(C(C)=O)s4)c3O2)c1 12034508 LHTOARQELIBRFQ-LJQANCHMSA-N 439.508 4.428 0 50 IIAA CCn1c(-c2ccccc2F)nc2cc(NC(C)=O)cc(C(=O)NCCc3ccccn3)c21 12052100 HDQRXGUIUNFJLD-UHFFFAOYSA-N 445.498 4.188 0 50 IIAA COc1ccc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccccc3OC)cc2)cc1 13936370 NCKWZWCBSQZAPK-UHFFFAOYSA-N 443.550 4.314 0 50 IIAA CCC(CC)CN1CCC(O)(c2ccc3oc(C(=O)NC[C@H]4CCCO4)cc3c2)CC1 14984741 XHPJMMRFBKKUKY-OAQYLSRUSA-N 428.573 4.061 0 50 IIAA O[C@@H](COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)CN1CCN(c2ccccn2)CC1 15659151 HYRIWUUVLRNBPQ-NYKZCTJWSA-N 447.623 4.111 0 50 IIAA O=C1CC[C@H](N2CCN(C/C=C/c3ccccc3)CC2)CCN1Cc1ccc(F)cc1F 19744685 NFBSHVHZWGONJH-BSBODGDASA-N 439.550 4.177 0 50 IIAA CN(Cc1ccc2nccnc2c1)Cc1c(C(=O)N2CCCCCCC2)nc2sccn12 55053954 AWWJNISPQJZJIM-UHFFFAOYSA-N 448.596 4.377 0 50 IIAA CO[C@@H]1C[C@@H](c2nc(-c3cccnc3)c[nH]2)N(C(=O)Cc2ccc(Cl)cc2Cl)C1 170682966 BUYUAIDNIVJKQS-APWZRJJASA-N 431.323 4.310 0 50 IIAA O=C(Nc1ccc(F)cc1)N[C@@H]1CCN(c2cc(C(F)(F)F)nc(-c3cccnc3)n2)C1 301311548 GVDJDRKGCSIMBH-MRXNPFEDSA-N 446.408 4.097 0 50 IIAA CCC(C)(C)c1cn(CCC2CN(C(=O)CCc3ccc(Br)cc3)C2)nn1 1875337689 CNRIPHWNDMZCFP-UHFFFAOYSA-N 433.394 4.210 0 50 IIAA COc1cc(N2CCN(c3nc4ccccc4c(=NCc4ccccc4)[nH]3)CC2)ccc1F 1875360195 AYYVFSUTWXLCKQ-UHFFFAOYSA-N 443.526 4.138 0 50 IIAA COC(=O)c1c(NC(=O)COc2ccc(C(C)C)c(C)c2)sc2c1[C@@H](C(=O)OC)CC2 1770632 JADISZPFSRCEFI-INIZCTEOSA-N 445.537 4.187 0 50 IIAA CCCOc1ccc(-c2csc3ncn(CC(=O)N4CCC(C)CC4)c(=O)c23)cc1 1912016 XYMGOASLLZVGNR-UHFFFAOYSA-N 425.554 4.172 0 50 IIAA Cc1ccc(N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1C 2980030 DGXULIODJXOSCG-UHFFFAOYSA-N 434.867 4.380 0 50 IIAA COc1ccc(C(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc(F)c(C)c2)cc1 8583798 DFDUFCPNFVMSKR-FQEVSTJZSA-N 433.526 4.149 0 50 IIAA Cn1c(CNC(=O)c2cccc(-c3cccc(F)c3)c2)nnc1SCc1ccccn1 11785786 QYUVGSIHNHPNQI-UHFFFAOYSA-N 433.512 4.239 0 50 IIAA COC(=O)c1cc(CNC(=O)c2ccc(C)s2)cc(NC(=O)c2ccccc2F)c1 12122365 DZZFYQDWEDVISS-UHFFFAOYSA-N 426.469 4.165 0 50 IIAA COc1cc(CNCc2cccc(Cl)c2)ccc1OC[C@@H](O)CN1CCCCCC1 12301936 KRFQWGNBMLUHHM-QFIPXVFZSA-N 432.992 4.254 0 50 IIAA O=C(NCc1ccccc1)c1c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)sc2c1CCCC2 19632154 WRSHTJITLLTYBC-IAGOWNOFSA-N 440.565 4.386 0 50 IIAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(-c2ccc(OC)c(Cl)c2)o1 25694692 KMIIDMIQHYSXPV-UHFFFAOYSA-N 431.872 4.189 0 50 IIAA CN1CC[C@H]2[C@@H](CCN2C(=O)Nc2ccc(N(C)C(=O)c3ccc(Cl)cc3)cc2)C1 222204338 XYFLQNWUFBRRNJ-UWJYYQICSA-N 426.948 4.175 0 50 IIAA O=C(c1ccc(CN2CCCC2)cc1)N(c1ccc(O)cc1)S(=O)(=O)c1ccccc1 225387998 CKJXGBLQYJYWPX-UHFFFAOYSA-N 436.533 4.024 0 50 IIAA O=C(O)CCN(C(=O)CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12)C1CCOCC1 238063981 ZNUUVJXOEXKLGJ-UHFFFAOYSA-N 438.499 4.389 0 50 IIAA O=C(Cn1c([C@H]2CC(=O)N(Cc3cccs3)C2)nc2ccccc21)N1CCCCCC1 1772491146 OJCHEAKRRGCVSD-SFHVURJKSA-N 436.581 4.017 0 50 IIAA Cc1cccc(COc2cccc(NC(=O)c3cn(-c4ccc5c(c4)OCCO5)nn3)c2)c1 1875257400 IWBAHXPUWOWQJK-UHFFFAOYSA-N 442.475 4.178 0 50 IIAA O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)O[C@@H]1CO[C@@H](c2ccccc2)C1 1875265167 ZXFGWSQGWKPRIC-AZUAARDMSA-N 432.501 4.198 0 50 IIAA O=C(OCCn1c(=O)oc2ccccc21)c1cn(-c2ccccc2)nc1-c1ccccc1 1875338530 APGHHSXFRXNFJJ-UHFFFAOYSA-N 425.444 4.304 0 50 IIAA Cc1cc(-c2nc(-c3ccc(CN(C)C)cc3)nn2-c2ccn(C)n2)nn1C1CCCCC1 1875348462 RPOCDMGWCRZAJB-UHFFFAOYSA-N 444.587 4.407 0 50 IIAA C[C@H](c1ccc(Cl)cc1)[C@@H](C)C(=O)NC1(CNC(=O)c2cnn3ccccc23)CCC1 2325827923 UPEQJJFUBZCMQE-DLBZAZTESA-N 438.959 4.196 0 50 IIAA CC[C@H](Cc1cccc(Br)c1)C(=O)N[C@H](CCc1ccc(OC)cc1)C(=O)O 2325877114 JNBPBCNTFDDDPS-YLJYHZDGSA-N 448.357 4.229 0 50 IIAA Cc1ccc(OCCCCn2cnc3ccccc3c2=O)c(I)c1 2862527 ILNKVTRQNCIUTM-UHFFFAOYSA-N 434.277 4.169 0 50 IIAA COc1ccc(C)cc1N(CC(=O)NC(C(C)C)C(C)C)S(=O)(=O)c1ccc(C)cc1 2994663 PGXMSVJIULYDJE-UHFFFAOYSA-N 446.613 4.304 0 50 IIAA CCCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc4ccccc4c3)cc2)CC1 4121204 QYSQKBUQMDLSNW-UHFFFAOYSA-N 431.536 4.306 0 50 IIAA Cc1ccccc1CN1C[C@@H]2C[C@@H](c3cnn(-c4ccc(F)cc4)c3)N3CCC[C@@]23C1=O 12027988 YTUJUIGRJNUUQD-CVJWPJSTSA-N 430.527 4.258 0 50 IIAA O=C(c1cn(Cc2cccc3ccccc23)nn1)N1CCC(Oc2ccccc2F)CC1 12298598 SCCTVUVGXTWONP-UHFFFAOYSA-N 430.483 4.302 0 50 IIAA c1ccc(-c2nc3c(c(N4CCN(Cc5cnn(-c6ccccc6)c5)CC4)n2)CCC3)cc1 12299333 SBZMSJZFSVVHRL-UHFFFAOYSA-N 436.563 4.140 0 50 IIAA COc1cccc(C(=O)N2CCC[C@H](CCC(=O)Nc3ccc(F)cc3C)C2)c1OC 12465699 XUPDRUPPRGOIQX-QGZVFWFLSA-N 428.504 4.422 0 50 IIAA COc1ccccc1-n1cc(CN2CCC[C@](CO)(Cc3cccc(Cl)c3)C2)cn1 12759705 ZCDNLBXMJAWGQF-DEOSSOPVSA-N 425.960 4.352 0 50 IIAA COc1cc(CN(CC2CCN(C3CCCC3)CC2)C[C@H]2CCCO2)cc(OC)c1OC 14962614 PDXRPHNYSGPRGI-HSZRJFAPSA-N 446.632 4.348 0 50 IIAA CC(C)[C@@H](NC(=O)CCCCCn1cnc2ccccc2c1=O)c1nc2ccccc2n1C 223237040 VNEBZFLTGZIZGT-XMMPIXPASA-N 445.567 4.357 0 50 IIAA C[C@H](NC(=O)CN1CCc2sccc2[C@H]1c1cccs1)c1ccc2c(c1)OCCO2 239432766 WJFODFSQJVOHRF-WNSKOXEYSA-N 440.590 4.406 0 50 IIAA CC[C@H](c1ccccc1)[C@@H]1CCCN1C(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 252474476 FTPJZAFZHLJCHA-QTJGBDASSA-N 440.609 4.272 0 50 IIAA O=C(N[C@@H]1CCCN(C(=O)[C@@H]2C[C@]23CCCc2ccccc23)C1)c1cc2ccccc2o1 446625253 SCLMNPRXEYHEER-YRTUYQHASA-N 428.532 4.448 0 50 IIAA C[C@@H]1CN(c2nnc(-c3nnc(O)c4ccccc34)n2C[C@@H]2CCCCO2)[C@H]2CCCC[C@H]12 461854943 QQKJYCHHMNCCEW-IIMDRIAPSA-N 448.571 4.178 0 50 IIAA O=C(N[C@@H]1CCCC12CN(c1nc(-c3cccnc3)nc3ccccc13)C2)c1ccoc1 1875361005 OPXPIGHRVXLCBX-OAQYLSRUSA-N 425.492 4.074 0 50 IIAA Cc1ccc(C(=O)Nc2nnc(CCS(=O)(=O)c3ccc4ccccc4c3)s2)cc1 866173 GOUHVWBERYEGOL-UHFFFAOYSA-N 437.546 4.268 0 50 IIAA COc1ccccc1CCn1c(C)cc(=O)c(C(=O)N[C@H](C)c2nc3ccccc3[nH]2)c1C 11789345 CMHSKNYVINJPTK-QGZVFWFLSA-N 444.535 4.084 0 50 IIAA Cc1cnc(C)c(-c2ccc3c(c2)C[C@H](CNC(=O)CCc2c[nH]c4ccccc24)O3)n1 11964604 GFBBKHCWKVOLKQ-OAQYLSRUSA-N 426.520 4.294 0 50 IIAA CCNC(=O)c1cc(CNCC[C@@H](C)c2ccc(C)o2)cc(NC(=O)c2ccccn2)c1 12055533 FIAOBGYMTYPDRO-QGZVFWFLSA-N 434.540 4.268 0 50 IIAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)CCc3nc4ccccc4[nH]3)C2)c(C)c1 12307353 NIMGQFRZWCOACX-LJQANCHMSA-N 448.567 4.470 0 50 IIAA CCOC(=O)[C@]1(C/C=C/c2ccccc2)CCCN(C(=O)CCc2c(C)nn(C)c2C)C1 14979047 UVFATUCMNPOTRW-ASTURHQUSA-N 437.584 4.245 0 50 IIAA CC(C)Cn1cnc2sc3c(c2c1=O)CC[C@H](NCc1cc(-c2ccccc2)on1)C3 14996052 NOKKVNJQCWRHSV-KRWDZBQOSA-N 434.565 4.416 0 50 IIAA O=C([C@H]1CC(c2ccc(F)cc2)=NO1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20328071 QWRBQFCSOXAQIB-RUZDIDTESA-N 443.522 4.253 0 50 IIAA COC(=O)c1cc(-c2ccc(OC)cc2)nc2c1c(=O)[nH]c(=S)n2-c1cccc(C)c1 20605305 FEUZENOAYWFWML-UHFFFAOYSA-N 433.489 4.214 0 50 IIAA Cc1cccc(C(=O)N2CCC[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c1 55037048 OFDHNHRUAWGOPF-JOCHJYFZSA-N 431.502 4.441 0 50 IIAA Cc1cccc(-n2cc(CN3CCCN(c4ncccn4)CC3)c(-c3cccc(F)c3)n2)c1 55359599 YSJDUXOVQNYLGS-UHFFFAOYSA-N 442.542 4.489 0 50 IIAA C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Cl)cc4)cc3)C(=O)[C@H]2C1 101888653 ZJDAOUVKRNSFRV-UAOJZALGSA-N 439.895 4.305 0 50 IIAA CC(=O)N1CC2=C(C1=O)[C@@H](c1ccc3c(c1)OCO3)c1cn(C(C)C)c3cccc(c13)N2 263585880 NNKTZNPDYZFVCP-QFIPXVFZSA-N 429.476 4.151 0 50 IIAA biogenic Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NC[C@H]2CCC3(CCCCC3)O2)cc1 481639836 CJVKNMYUBYTISN-HXUWFJFHSA-N 442.581 4.408 0 50 IIAA COc1ccc2cc(C(=O)N(C3CC3)C3CCN(C(=O)OC(C)(C)C)CC3)cnc2c1 1355219928 VEUQCDDMUJQKQF-UHFFFAOYSA-N 425.529 4.248 0 50 IIAA COc1ccc(N2C[C@@H](NC(=O)N(Cc3ccccc3)Cc3ccc(F)cc3)CC2=O)cc1 1470758632 PUKKDJMGHIFQSZ-QFIPXVFZSA-N 447.510 4.352 0 50 IIAA Cc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)c(C)c1 646161 IZRHWUMULNLSRG-QHCPKHFHSA-N 438.524 4.197 0 50 IIAA CO[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccccc1 1129083 LMRMQYXMVXLSKA-FQEVSTJZSA-N 430.913 4.467 0 50 IIAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cccc(N2C(=O)CCC2=O)c1 2812118 SSOWBVFTNIJHQK-UHFFFAOYSA-N 448.500 4.498 0 50 IIAA CCO[C@H](c1ccccc1)c1ccc2c(c1)CN(C(=O)c1[nH]nc3c1CCCC3)CCO2 11910964 AGBSOIFRLMQUQP-RUZDIDTESA-N 431.536 4.449 0 50 IIAA O=C(NC1CCCC1)c1cc(NCc2ccoc2)cc(S(=O)(=O)Nc2ccccc2)c1 14533587 HCMNEBNTECLZRG-UHFFFAOYSA-N 439.537 4.365 0 50 IIAA CCOC(=O)c1nn(CCc2scnc2C)c2c1CN(C/C(C)=C/c1ccco1)CC2 14542730 LKJUGACGHFSEGJ-FOWTUZBSSA-N 440.569 4.122 0 50 IIAA O=C(CCOc1ccccc1)N1CC[C@H]2[C@H](CCCN2C(=O)c2ccc(F)c(F)c2F)C1 14953718 JXYGJKCHWZYWSM-UZLBHIALSA-N 446.469 4.026 0 50 IIAA COc1cc(CN(C)C[C@H]2CCCN(CCc3ccc(Cl)cc3)C2)cc2c1OCO2 55199441 GNFMQELJCHPAIP-LJQANCHMSA-N 430.976 4.464 0 50 IIAA O=C(c1ccc(S(=O)(=O)C2CCCC2)cc1)N1CCC([C@H](O)c2ccc(F)cc2)CC1 170623197 FTSIRHMWYJAQOH-HSZRJFAPSA-N 445.556 4.128 0 50 IIAA O=C(OCc1ccccc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 239090935 HMFCJTKNQLOPIX-BXLRBYEISA-N 437.923 4.026 0 50 IIAA CC1(C)CC[C@H](NC(=O)N2C[C@H](C[C@@H]3COCC(=O)N3)c3ccccc32)c2ccccc21 489183104 GFTSTCLHBPFEAW-SVMVAKDDSA-N 433.552 4.018 0 50 IIAA O=C(NCc1cccc(NC(=O)c2ccncc2)c1)NC[C@H]1[C@H]2c3ccccc3CC[C@H]21 1875263765 XKRAHENWKNAGNK-VXNXHJTFSA-N 426.520 4.109 0 50 IIAA CCOc1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 829757 QGOTYHMHQIDNLQ-UHFFFAOYSA-N 428.485 4.058 0 50 IIAA CSc1cccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)c1 1133702 DWBWXMMLOVJAPK-UHFFFAOYSA-N 430.526 4.382 0 50 IIAA COc1ccc2c(c1)CCC1=C2NC(=S)N[C@@H]1c1cccc(I)c1 1189137 GXBSTYNAMAZHFL-QGZVFWFLSA-N 448.329 4.176 0 50 IIAA O=C(CCS(=O)(=O)c1ccc2ccccc2c1)Nc1c(F)c(F)c(F)c(F)c1F 2809160 MLFZMUJQZSVPND-UHFFFAOYSA-N 429.366 4.338 0 50 IIAA COc1ccccc1C(=O)Oc1ccc(Cl)cc1NC1=NS(=O)(=O)c2ccccc21 9851090 UGBHOZIGGMHFQY-UHFFFAOYSA-N 442.880 4.129 0 50 IIAA Cc1ccccc1[C@H]1CCCN(C(=O)CC[C@]2(Cc3ccc4c(c3)OCO4)CCC(=O)N2)C1 12034530 BBPVKEMEMYRUQT-IDISGSTGSA-N 448.563 4.101 0 50 IIAA CN(Cc1cccc(OC[C@H](O)CN(C)C2CCCCC2)c1)Cc1nc2ccccc2o1 12075751 CZPJYBSAINTFTI-JOCHJYFZSA-N 437.584 4.464 0 50 IIAA Cc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(-c3cccn3C)n[nH]2)n1 13595209 XSOMZBSGURUWAA-VWLOTQADSA-N 436.519 4.388 0 50 IIAA COc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3NCc2ccc(N3CCNC3=O)cc2)cc1 14967897 SBZKHGSOHIVORA-QHCPKHFHSA-N 445.567 4.214 0 50 IIAA COc1ccccc1N1CCN(C(=O)c2ccc(C)c(NC(=O)c3ccccc3)c2)CC1 16649583 XAKWNVPDXKMRIV-UHFFFAOYSA-N 429.520 4.218 0 50 IIAA Cc1c(C2CCCCC2)noc1NS(=O)(=O)c1cccc(I)c1 225394636 SLCJHSJXOQCXJE-UHFFFAOYSA-N 446.310 4.436 0 50 IIAA COc1cccc(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@H](c4cccs4)[C@H]3C2=O)c1 238950621 ZAYSVDYPHSILKN-VAMGGRTRSA-N 440.908 4.461 0 50 IIAA COc1cccc([C@H]2[C@H](c3nc(-c4ccc(N(C)C)c(F)c4)no3)CC(=O)N2C2CC2)c1 445237494 XZVMDYSWEBCOFE-GCJKJVERSA-N 436.487 4.170 0 50 IIAA CSc1nc(O)cc(CNC(=O)Nc2ccccc2OCc2cccc(Cl)c2)n1 1465673353 ZFXZGOSSKYYJJX-UHFFFAOYSA-N 430.917 4.458 0 50 IIAA Cc1c(CNC(=O)C(=O)N2CCC[C@H]2c2cc(Cl)ccc2F)noc1-c1ccccc1 2325819111 SGIACBICVFSYSL-FQEVSTJZSA-N 441.890 4.422 0 50 IIAA CCOc1cc(CNc2cccc(C3CC(=O)NC(=O)C3)c2)ccc1OCC(F)(F)F 2325885079 ZVUWGSZTVPKDGW-UHFFFAOYSA-N 436.430 4.159 0 50 IIAA COC(=O)COc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C(F)(F)F)oc2c1 939982 FXKRWKBUVCDTDT-UHFFFAOYSA-N 438.354 4.048 0 50 IIAA biogenic O=C(Nc1cccc(Br)c1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 1139477 SESFFUAAPRAFBC-UHFFFAOYSA-N 443.750 4.139 0 50 IIAA Cc1ccc(Cn2nc(C)c(-n3c(S)nnc3-c3cc(C(F)(F)F)nn3C)c2C)cc1 2730746 YJCQKOZVNOFMEJ-UHFFFAOYSA-N 447.490 4.145 0 50 IIAA COC(=O)c1c(NC(=O)c2cccnc2)sc(C(=O)Nc2ccc(Cl)cc2)c1C 2760973 PBTCOWLCUGHUAY-UHFFFAOYSA-N 429.885 4.396 0 50 IIAA CCCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCOC)cc1 2851629 IEUKEGACSLUXBX-FQEVSTJZSA-N 427.884 4.427 0 50 IIAA O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2)N1CCN(c2ccccc2)CC1 9411014 IBWUFYINTBUFDI-VQIMIIECSA-N 445.445 4.099 0 50 IIAA O=C(CC[C@@]1(Cc2ccc(F)cc2)CCC(=O)N1)NCc1cccc(OC(F)(F)F)c1 12166164 JJEWFONMDRBBAL-NRFANRHFSA-N 438.421 4.012 0 50 IIAA COc1ccc(/C=C/C(=O)NC[C@H]2Cc3c(F)ccc(-c4nc(C)cnc4C)c3O2)cc1 12217845 LCMMKWCKCVUZJV-SSGOSMAHSA-N 433.483 4.041 0 50 IIAA CC1=C(C(=O)Nc2cc(C)cc(C)c2)[C@H](c2ccc(Br)cc2)NC(=S)N1 12377820 VMTBMUDBIDKAQL-SFHVURJKSA-N 430.371 4.497 0 50 IIAA CCOc1ccc(CN2CCC(Oc3ccc(C(=O)NCCOC)cc3Cl)CC2)cc1 12459120 AXGAAVSWUHMFHU-UHFFFAOYSA-N 446.975 4.158 0 50 IIAA Cc1cccnc1CN(C)C1CCN(c2ccc(CC(=O)NCc3ccccc3)cc2)CC1 14883435 BNLQOSYSFASQCX-UHFFFAOYSA-N 442.607 4.350 0 50 IIAA Cc1ccccc1CN1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2ccn(C)n2)CC1 14888218 SYARMPGEHGXVIQ-SANMLTNESA-N 430.596 4.324 0 50 IIAA CCOC(=O)[C@@H]1CCCN(c2nc(-c3cc4ccccc4s3)ccc2C(=O)N(C)C)C1 14992022 JLDGTDLCNQESEE-QGZVFWFLSA-N 437.565 4.445 0 50 IIAA COc1cccc(-c2nn(-c3ccccc3)cc2CN2CCC[C@@H](c3nncn3C)C2)c1 15073920 WYLJRLMTFUZIFM-HXUWFJFHSA-N 428.540 4.056 0 50 IIAA Cc1ncoc1C(=O)N1CCC(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)CC1 19794871 JWALNXBCAWDVCY-UHFFFAOYSA-N 429.480 4.017 0 50 IIAA COc1cc(Br)c(Cl)c(Br)c1I 36532742 VULXNIRPDVBNFX-UHFFFAOYSA-N 426.273 4.478 0 50 IIAA CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H](O)C[C@@H](O)CC(=O)O)[C@@H]21 38309997 XWLXKKNPFMNSFA-GCXAQBSCSA-N 436.589 4.106 0 50 IIAA in-vitro O=C(CS[C@@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O)Nc1ccc(F)cc1 101006587 LZHPWSXMOJHNFF-OAHLLOKOSA-N 427.284 4.136 0 50 IIAA O=C(Nc1ccc(Br)cc1)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 101897882 ZEMCMVIOUQAELG-MBZVMHRFSA-N 437.293 4.013 0 50 IIAA 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 169295650 UCJWPLQWDAAVMD-LMSBXDPUSA-N 443.521 4.025 0 50 IIAA CCOC(=O)Nc1sc(NC(=O)[C@H]2COc3ccccc3O2)nc1-c1ccc(C)cc1 170623698 SYCWKZPWKAFTTR-QGZVFWFLSA-N 439.493 4.465 0 50 IIAA C[C@@H]1CCCC[C@@H]1NC(=S)N[C@H](c1ccc(F)cc1)c1cccc(S(C)(=O)=O)c1 743014858 ZWLUBCIMKJSPJL-GQWLDOHISA-N 434.602 4.361 0 50 IIAA O=C(Nc1cccc(S(=O)(=O)N2C[C@H](c3ccccc3)[C@H]3CCC[C@H]32)c1)C(F)(F)F 1463669798 QRABBUQNHZWVGJ-GUDVDZBRSA-N 438.471 4.144 0 50 IIAA Cc1ccc(NC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)cc1O[C@H](C)C(=O)O 1875257456 MARBNBPICPZLEE-GCJKJVERSA-N 446.503 4.347 0 50 IIAA CCn1cnnc1-c1ccc(C(=O)N(C)[C@H]2c3cc(Cl)cc(Cl)c3C[C@H]2O)cc1 1875262487 MZOQGZCKWRKWBT-MOPGFXCFSA-N 431.323 4.002 0 50 IIAA Cc1ccc(C(=O)N2N=C(c3cccc(Br)c3)C[C@@]2(O)C(F)(F)F)cc1 1151741 XVWSGIWYBFXLKZ-QGZVFWFLSA-N 427.220 4.259 0 50 IIAA CCCOc1ccc(/C=c2/sc3nc(-c4ccc(Cl)cc4Cl)nn3c2=O)cc1 1815800 MNCPMVBPKPXKDE-LICLKQGHSA-N 432.332 4.461 0 50 IIAA O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccco1)N2)N1CCN(c2ccccc2)CC1 9411013 IBWUFYINTBUFDI-APWZRJJASA-N 445.445 4.099 0 50 IIAA O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(CO)(CCCc2ccccc2)CC1 12074350 FRAFGCMSDRYNSN-UHFFFAOYSA-N 441.515 4.492 0 50 IIAA COc1ccc(CSc2nnc([C@H](Cc3ccccc3)NC(=O)c3ccco3)n2C)cc1 12099817 FIWAZSBNCDNSIB-FQEVSTJZSA-N 448.548 4.423 0 50 IIAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)c3n[nH]c4ccccc34)C2)cc1Cl 12198908 ABZCDXJKUCTGOC-OAHLLOKOSA-N 440.931 4.496 0 50 IIAA Cc1c(C(=O)NCc2ccsc2)sc2ncnc(NCc3ccc4c(c3)OCO4)c12 12279466 CRFYOVVXUXUMHE-UHFFFAOYSA-N 438.534 4.332 0 50 IIAA COc1ccc(NC(=O)CCC2CCN(C(=O)[C@H](C)Oc3ccccc3)CC2)c(OC)c1 12438388 CGMYADBVSNYHST-SFHVURJKSA-N 440.540 4.129 0 50 IIAA Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nc3c(=O)[nH]cnc32)cc1 12462136 GFPNGICCJQBMAU-UHFFFAOYSA-N 439.928 4.110 0 50 IIAA biogenic,in-vitro Cc1c(C(=O)N2CCC(C(=O)c3c(F)cc(F)cc3F)CC2)cnn1Cc1ccccc1 170626996 HCCDLEWFOHGGFR-UHFFFAOYSA-N 441.453 4.392 0 50 IIAA O=C(Nc1sccc1C(=O)N1CC[C@H](OCc2ccccn2)C1)c1ccc2c(c1)CCC2 427072542 FAKWBKMMYWBGNH-NRFANRHFSA-N 447.560 4.315 0 50 IIAA CCCc1onc(C)c1C(=O)Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCCC2 1875262239 WXGJITCXMGAEAL-CQSZACIVSA-N 431.558 4.037 0 50 IIAA O=C(C[C@@H]1Sc2ccc(Cl)cc2NC1=O)Nc1ncc(C[C@@H]2CCCOC2)s1 1875336960 LMGRUWIJJJLZCI-ZBEGNZNMSA-N 437.974 4.207 0 50 IIAA CC(C)(C)c1ccc(/C=C2/SC(=O)N(CCNC(=O)CCc3cccnc3)C2=O)cc1 2325716796 OUKCFAPWCLCKHD-HMMYKYKNSA-N 437.565 4.164 0 50 IIAA COc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nc3ccccc3c2=O)cc1 633501 GRSHAFZZAWZFDO-UHFFFAOYSA-N 435.480 4.264 0 50 IIAA O=C(COc1ccc(Cl)cc1Br)N1CCN(c2cccc(Cl)c2)CC1 1108983 TWPQLUGXAPIYIQ-UHFFFAOYSA-N 444.156 4.484 0 50 IIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)c2ccc(C)cc2)cc1 1144281 JMMINIZVAWJQCD-UHFFFAOYSA-N 438.549 4.454 0 50 IIAA COc1ccc(CSc2nc3ccccc3c(=O)n2CCn2cc(Cl)cn2)cc1 2733877 AQGNJAZGELVZRX-UHFFFAOYSA-N 426.929 4.248 0 50 IIAA COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CC(=O)N2c2cccc(C(=O)O)c2)cc1 2987258 WLUXZVBXTFFNLB-XMMPIXPASA-N 433.460 4.089 0 50 IIAA CC(=O)Nc1cc(C(=O)N2CCC3(CC2)OCCO3)ccc1Sc1ccc(C)cc1 3049217 RJHILOFFZVZBHM-UHFFFAOYSA-N 426.538 4.084 0 50 IIAA COC(=O)c1cc(CNC(=O)CCC2CCCCC2)cc(NC(=O)Cc2cscn2)c1 11788419 WQFNBLMTZMBENW-UHFFFAOYSA-N 443.569 4.088 0 50 IIAA O=C(Nc1ccc(-c2ccn[nH]2)cc1)[C@@H]1CCCN(Cc2cnn(-c3ccccc3)c2)C1 11819252 FEUCJWLWVJPDES-OAQYLSRUSA-N 426.524 4.113 0 50 IIAA COc1cc(CNCc2ccccc2C)ccc1OC[C@H](O)CN1CCCCCCC1 11932729 NVCROKAQVVGERZ-XMMPIXPASA-N 426.601 4.299 0 50 IIAA O=C(c1ccc(-c2ccccc2)cc1)[C@H]1CCCN(C(=O)CC2=CSC3=NCCN23)C1 12385618 VYTYFJSZUYXMHC-NRFANRHFSA-N 431.561 4.425 0 50 IIAA O=C(Nc1ccc(Oc2ccccc2F)cc1)C1CCN(C(=O)C2CCOCC2)CC1 12387450 SPTPBOUUOCHRSI-UHFFFAOYSA-N 426.488 4.222 0 50 IIAA CN(CC[C@H](O)c1ccccc1)C(=O)c1cn(C(c2ccccc2)c2ccccc2)nn1 12718542 LPFNXHQRRUTDQN-DEOSSOPVSA-N 426.520 4.112 0 50 IIAA O=S(=O)(c1ccc(Br)c2ccccc12)N1CCN(Cc2ccccc2)CC1 22033014 YLILHWBEQARSDS-UHFFFAOYSA-N 445.382 4.109 0 50 IIAA CNC(=O)[C@@]1(CC=C(C)C)C[C@H]2CC[C@@H]1N2C(=O)c1cccc(Cn2nc(C)cc2C)c1 1704312884 AOMKHDXGDLKZOG-UMFSSWHCSA-N 434.584 4.014 0 50 IIAA CCOC(=O)c1sc2c(c(O)nc3c(-c4nc(-c5ccccc5)cs4)nnn32)c1C 1775971083 NQXQCJACNJDNHH-UHFFFAOYSA-N 437.506 4.320 0 50 IIAA COC(=O)c1oc(S(=O)(=O)Nc2cccc(OCc3cccc(OC)c3)c2C)cc1C 1875335931 MJGITOOZKAVRRR-UHFFFAOYSA-N 445.493 4.071 0 50 IIAA O=C(CSc1nnc(Cn2nnc3ccccc32)n1-c1ccccc1)c1ccccc1 1049594 QXUZXLRDMKPMPY-UHFFFAOYSA-N 426.505 4.035 0 50 IIAA O=C(NCc1ccc2c(c1)OCO2)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 1119982 WWYVMWJDFIVGON-VWLOTQADSA-N 446.528 4.120 0 50 IIAA Cc1ccccc1OCC(=O)Nc1ccc(C(=O)O)cc1NC(=O)COc1ccccc1C 1178717 IISUJVACVMRGKY-UHFFFAOYSA-N 448.475 4.037 0 50 IIAA COc1cc(-c2noc(CCCC(=O)Nc3ccc(C)c(C)c3)n2)cc(OC)c1OC 2362536 WCDBRTZHYZRFIO-UHFFFAOYSA-N 425.485 4.341 0 50 IIAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cccnc4)c3N2)cc1OC 9411165 JWRGWIDJVMEGML-YJBOKZPZSA-N 447.417 4.208 0 50 IIAA COc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3ccc(F)c(OC)c3)C2)c(OC)c1 11879901 SHZGRWNKCGPRQG-GOSISDBHSA-N 444.547 4.160 0 50 IIAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)c2c(C)noc2C)O3)c1 12129576 OLXQZZIQDGNZMR-KRWDZBQOSA-N 442.899 4.363 0 50 IIAA Cc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@H](NCCc2ccccc2F)C4)n1 12181633 TVBDBNLJTKYRNM-SFHVURJKSA-N 448.567 4.038 0 50 IIAA Cc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(C(=O)Cc3ccc4c(c3)OCO4)C2)n1 12198430 UEZNKSZTKOFCJW-IBGZPJMESA-N 433.483 4.269 0 50 IIAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)CCn3cnc4ccccc43)C2)c(C)c1 12206259 WVIWPPIVSWGOTF-FQEVSTJZSA-N 448.567 4.401 0 50 IIAA CCN1CCC[C@H]1CNC(=O)CCC1CCN(Cc2cccc(C(F)(F)F)c2)CC1 12314271 DZOLDJYSJACEEE-NRFANRHFSA-N 425.539 4.298 0 50 IIAA COC(=O)Cn1cc(CN[C@H](C)c2cnn(-c3ccc(OC)cc3)c2C)c2ccccc21 12320120 JDFPWVHGABWCNC-QGZVFWFLSA-N 432.524 4.168 0 50 IIAA COc1ccc(C)cc1S(=O)(=O)N1CCC(CCC(=O)Nc2cccc(C)c2)CC1 12457848 GYDADRKIXNXRMX-UHFFFAOYSA-N 430.570 4.132 0 50 IIAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN1CCC[C@H](C(=O)N2CCOCC2)C1 12761812 DHLDUEUWGRGJNB-DEOSSOPVSA-N 445.563 4.388 0 50 IIAA COc1ccc(-c2nc(CN3CCN(c4ncnc5ccccc45)CC3)c(C)o2)c(F)c1 14976547 SQIIWHYSAZGCNX-UHFFFAOYSA-N 433.487 4.063 0 50 IIAA Cc1cccc(-n2cc(CN3CCN(c4cnccn4)CC3)c(-c3cccc(F)c3)n2)c1 15064353 SICUZJOKTQQGEG-UHFFFAOYSA-N 428.515 4.099 0 50 IIAA CCOc1ccccc1NC(=O)CSc1nnc(COc2ccc(OC)cc2)n1CC 19636435 ASGHFKLIWWWJOI-UHFFFAOYSA-N 442.541 4.015 0 50 IIAA CCOC(=O)c1cnn(-c2nc(-c3ccc(OC)cc3)cs2)c1CNCc1ccco1 20255308 GGNJNRMKVVJJLR-UHFFFAOYSA-N 438.509 4.064 0 50 IIAA CC(C)c1nc(C(=O)N2CCC[C@H](N3CCN(c4cccc(Cl)c4)CC3)C2)cs1 55310663 GSDKCMWRUKEVLN-IBGZPJMESA-N 433.021 4.347 0 50 IIAA O=C(c1c[nH]c2ccccc12)[C@H](O)[C@H](c1ccccc1)N1CCN(c2ccccc2)CC1 96822481 LLVJIEHGRJCBLN-AHKZPQOWSA-N 425.532 4.275 0 50 IIAA COc1ccc(OC)c([C@@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3ON2c2ccccc2)c1 137588063 QCAPIHXQUSPMAK-RBZQAINGSA-N 444.487 4.063 0 50 IIAA Cc1cccc(NC(=O)[C@@H]2CCCN(C(=O)c3ccc4[nH]c5c(c4c3)C[C@H](C)CC5)C2)n1 195627020 UORDRVQYZRHCLW-VQIMIIECSA-N 430.552 4.487 0 50 IIAA Cc1ccc([C@H](NC(=O)OC(C)(C)C)C(=O)NCc2ccc(CN(C)C)c(F)c2)cc1 225488301 FMKHLEURTYAKDN-NRFANRHFSA-N 429.536 4.078 0 50 IIAA CSc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(Cl)cc2)cc1 238937081 TZDBEOMQHZLIMI-RVKKMQEKSA-N 444.862 4.166 0 50 IIAA O=C(COc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1)c1ccc(Cl)cc1 239159577 MJNZJDDNBFFZJA-ZNHHMURHSA-N 433.891 4.159 0 50 IIAA COCc1nc2cc(C(F)(F)F)ccc2n1C1CCN(C(=O)c2csc(C)n2)CC1 299760858 XVTXBGMQYOWEKU-UHFFFAOYSA-N 438.475 4.444 0 50 IIAA Cc1nn(-c2ccccc2Cl)c2sc(C(=O)N3CCCC[C@@H]3c3nc(O)n[nH]3)cc12 328592014 NFAMHOPFPRAKHC-OAHLLOKOSA-N 442.932 4.240 0 50 IIAA C[C@H](SCCN(C)[C@H](C)c1cn(-c2ccccc2)nn1)c1cn(-c2ccccc2)nn1 408516883 QBEBMDGJNKEOEX-MOPGFXCFSA-N 433.585 4.335 0 50 IIAA O=C(NC[C@H](O)c1cccc(OCc2ccccc2)c1)c1cc(O)nc2ccc(F)cc12 761605685 DDMAQRJBLHPURB-QHCPKHFHSA-N 432.451 4.122 0 50 IIAA O=C(N[C@@H]1C[C@H]2OCCC[C@@H]12)c1cc(-c2ccncc2)nc2ccc(Br)cc12 1875264606 CMRJFEUVJODQKF-IWMITWMQSA-N 438.325 4.357 0 50 IIAA CSc1ccc(-c2nc(CC3C[C@@H]4CC[C@H](C3)N4C)n(-c3cccc(C(N)=O)c3)n2)cc1 1875348755 BPTPXYMIKLGAFC-XGSMCBPESA-N 447.608 4.170 0 50 IIAA COc1ccc(Nc2nc(C(=O)N3CCc4c(ccc(OC)c4OC)C3)cs2)cc1 2325722046 JUDUXRIXYWACGO-UHFFFAOYSA-N 425.510 4.111 0 50 IIAA CCOc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 887532 JWRYTXKKSIGBQE-UHFFFAOYSA-N 442.512 4.054 0 50 IIAA CCN(CC)C(=O)CSc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1 1299975 BCXAFVMXIFVOEP-UHFFFAOYSA-N 446.374 4.052 0 50 IIAA COc1cccc([C@H]2CCCN2Cc2nc(-c3ccc(OC)c(OC)c3OC)no2)c1 11713822 ZWXXSYHASSCTSX-GOSISDBHSA-N 425.485 4.108 0 50 IIAA COCc1cc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)ccc1OC 12301751 ZBMWBZXTMONHKT-XTJBDQBJSA-N 440.971 4.433 0 50 IIAA CCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2ccc(COC)s2)C1 12590046 PRRNULGONNAGJG-JOCHJYFZSA-N 437.508 4.201 0 50 IIAA CSc1ncc(Cl)c(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1 20500956 OOHHJYQYZSPKRS-UHFFFAOYSA-N 438.984 4.399 0 50 IIAA CCCCC[C@H](O)[C@@H](/C=C/C=C/C=C\C/C=C\CCCC(=O)O)SC[C@H](N)C(=O)O 87528763 JLJNENVYAVKECZ-HRXVJLLUSA-N 439.618 4.311 0 50 IIAA in-vitro Cn1ccc2cccc(NC(=O)N(CCn3ccnc3)Cc3ccc(Br)o3)c21 482077537 FUBDOSHAYNTJGB-UHFFFAOYSA-N 442.317 4.465 0 50 IIAA Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)CCc1nc(-c2ccc(F)c(C)c2)no1 797083239 BKBDYVSSLDYMRY-DENIHFKCSA-N 434.515 4.260 0 50 IIAA CC(C)Cc1noc([C@H]2CCCN(C(=O)Cn3cc(C(=O)C4CC4)c4ccccc43)C2)n1 952988944 AQTNVFKPQILNJK-SFHVURJKSA-N 434.540 4.222 0 50 IIAA COc1ccc([C@@H]2c3c(C)nc4sc(C(C)=O)c(N)c4c3C[C@](C)(O)[C@H]2C(C)=O)cc1 1857795488 BOVHSBOTNOQVBT-WWEVIYMKSA-N 438.549 4.042 0 50 IIAA Cc1cncc(CC(=O)N2CCC[C@@H]([C@H]3CCCN(C(=O)c4ccc5[nH]ccc5c4)C3)C2)c1 1875360830 MFIYZCXLVLVACF-RPWUZVMVSA-N 444.579 4.205 0 50 IIAA O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1 1197926 AQMJTZFFXLNGHK-UHFFFAOYSA-N 445.338 4.283 0 50 IIAA CSc1nnc2c(n1)O[C@H](c1ccc(Br)cc1)N(C(C)=O)c1ccccc1-2 2874299 SBISWPGQJKKIPF-GOSISDBHSA-N 443.326 4.467 0 50 IIAA Cc1ccc(S(=O)(=O)N(C[C@@H](O)CN2CCCCC2)c2cccc3ccccc23)cc1 4066029 BTISIVFVRDWXPM-QFIPXVFZSA-N 438.593 4.190 0 50 IIAA COCCN(C[C@@H]1CCCN(C2Cc3ccccc3C2)C1)C(=O)Cc1c[nH]c2ccccc12 12458838 ROCCWSGQDNAVKZ-OAQYLSRUSA-N 445.607 4.065 0 50 IIAA O=C(Nc1ccc(Br)cc1)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 13153622 AGWYBKXTICVKLV-HDICACEKSA-N 425.282 4.157 0 50 IIAA aggregator Cc1ccc(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@@H]2CCCO2)s1 14999597 PEDJHYDZFBYJCM-SFHVURJKSA-N 429.615 4.146 0 50 IIAA COc1ccc(-c2nn(-c3ccccc3F)cc2CN2CCC[C@H](c3nncn3C)C2)cc1 19227017 MXNKUQZYWCAANX-IBGZPJMESA-N 446.530 4.195 0 50 IIAA Fc1ccccc1CN1CCC(CN(Cc2cccc3nonc23)C[C@@H]2CCCO2)CC1 55099043 IQHDGLBJNUCWEW-QFIPXVFZSA-N 438.547 4.255 0 50 IIAA Cc1coc2c(C)c3oc(=O)c(CC(=O)NC[C@H]4CCCN5CCCC[C@@H]45)c(C)c3cc12 170613370 IBKWTWBXROGHHK-GCJKJVERSA-N 436.552 4.388 0 50 IIAA C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1c3ccccc3SC[C@H]1c1ccccc1)C2=O 230000416 LVWZQVPEMDYGRP-HUJREVKFSA-N 449.576 4.367 0 50 IIAA CC(C)[C@@H](OC(=O)[C@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)Nc1ccccc1 390832733 SOXFWCHWFGPACR-DHIUTWEWSA-N 430.504 4.364 0 50 IIAA CC(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CC[C@H](c2ccccc2F)C1 482889515 UPFYEDBOCXNLFD-WVMBUTMQSA-N 435.543 4.443 0 50 IIAA Cc1cccc(C)c1OC[C@H](O)CNC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1 2325740709 ZGHCWZSSJCRSTE-WAEYIKQSSA-N 436.483 4.199 0 50 IIAA Cc1ccccc1C(=O)Nc1cccc(NC(=S)NC(=O)c2ccc3c(c2)OCCO3)c1 1064945 HYGBEYYKZAJOEI-UHFFFAOYSA-N 447.516 4.145 0 50 IIAA CCOc1cc(/C=C2/C(=O)N(C)C(=S)N2C)cc(Cl)c1OCc1cccc(F)c1 1113557 OIKFHOJRXMEPKO-YVLHZVERSA-N 434.920 4.486 0 50 IIAA COC(=O)c1sc(NC(=S)NCc2ccc(Cl)c(Cl)c2)c(C(=O)OC)c1C 1118961 GCJQTHRLAGENPN-UHFFFAOYSA-N 447.365 4.423 0 50 IIAA COc1ccc(NC(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)c(OC)c1 1193974 PVXLBWLXJCSXBX-UHFFFAOYSA-N 432.358 4.278 0 50 IIAA CC[C@H](Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1nnc(C(C)C)s1 2776425 ALKLHVWKNFWGBJ-AWEZNQCLSA-N 441.586 4.484 0 50 IIAA CCc1ccc(C(=O)COC(=O)[C@@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)cc1 4599472 WCBYTSIBTNDSFF-KROKWJMESA-N 425.569 4.332 0 50 IIAA CCOC(=O)[C@]1(Cc2ccccc2C)CCCN(C(=O)Nc2ccc(OC)c(OC)c2)C1 12576169 LUBSOCZOVZAJFA-VWLOTQADSA-N 440.540 4.432 0 50 IIAA COc1ccc(CC(=O)NC[C@H]2Cc3cc(-c4ccccc4C(C)=O)ccc3O2)cc1OC 14990692 LJXWJWGAHUEPBR-OAQYLSRUSA-N 445.515 4.236 0 50 IIAA COCCN(Cc1cc2ccc(OC)cc2nc1N(C)C)C(=O)CCc1ccc(C)cc1 14993970 ICKATKBOOYEUSR-UHFFFAOYSA-N 435.568 4.226 0 50 IIAA COc1cc(CN(C)[C@@H](c2ccccc2)c2nnnn2-c2ccccc2C)cc(OC)c1 16677748 GAWXZMNPFDRHFD-DEOSSOPVSA-N 429.524 4.209 0 50 IIAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccn(C)n3)nc21 20602897 DIEIAFBEMYXHLG-UHFFFAOYSA-N 429.452 4.180 0 50 IIAA CN(Cc1nc(-c2cccs2)no1)C(=O)C1CCN(Cc2cccc(Cl)c2)CC1 67630096 ROIVZFQPQFMAMP-UHFFFAOYSA-N 430.961 4.322 0 50 IIAA 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 169295649 UCJWPLQWDAAVMD-AHCXZYCDSA-N 443.521 4.025 0 50 IIAA CC(C)(C)OC(=O)NCCCCCC(=O)NCc1ccc(C(=O)Oc2cccnc2)cc1 241338605 MCHTYXKEKWISTL-UHFFFAOYSA-N 441.528 4.002 0 50 IIAA O=S(=O)(c1ccc(N2CCO[C@@H](c3ccccc3Br)C2)cc1)C(F)F 301160895 SYXRKFPCKUXSON-MRXNPFEDSA-N 432.286 4.023 0 50 IIAA Cc1cccc(C)c1OC1CCN(CCC(=O)Nc2ccc(N3CCOCC3)cc2)CC1 1875253162 DWYRMDZLTZQSNL-UHFFFAOYSA-N 437.584 4.012 0 50 IIAA COc1cccc([C@@H](O)CN(Cc2ccccc2)C(=O)COc2cccc3cccnc23)c1 1875258537 JDCLKRCFNVMMQL-DEOSSOPVSA-N 442.515 4.385 0 50 IIAA C[C@@H](c1nc(C(C)(C)C)no1)N1C[C@@H]2C[C@H]1CN2C(=O)c1cc2cc(Cl)ccc2[nH]1 1875305265 NVHMSMFVYPSTNO-RCBQFDQVSA-N 427.936 4.162 0 50 IIAA CCOC(=O)c1sc(NC(=O)/C=C/c2ccc(OCC)cc2)c(C(=O)OCC)c1C 947434 STTAKXIDTIDMRY-JLHYYAGUSA-N 431.510 4.461 0 50 IIAA O=C1c2ccccc2C(=O)N1CCSc1nnc(-c2cccs2)n1-c1ccccc1 1170732 SCCAFFYSHVIGMD-UHFFFAOYSA-N 432.530 4.384 0 50 IIAA COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc5c(c4)OCO5)cc3n2)cc1Cl 2858616 QXSVCKFGYGNVOG-UHFFFAOYSA-N 436.855 4.372 0 50 IIAA COCc1ccc(C(=O)N2CCC([C@H](Cc3ccccc3)N(C)Cc3cccnc3)CC2)o1 11839304 RSEDETURJKVGGY-VWLOTQADSA-N 447.579 4.417 0 50 IIAA CC(C)[C@H]1CN(C)CCN1C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 12457868 VZDAFRMMKGPBRO-HHHXNRCGSA-N 449.639 4.185 0 50 IIAA CCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2cccnc2SC)C1 14978787 MMBDAOUHCXBXTO-JOCHJYFZSA-N 434.508 4.110 0 50 IIAA CN(C)c1nc(-c2ccsc2)ccc1C(=O)N1CCN([C@H]2CCc3ccccc3C2)CC1 20449905 GAZYAZWVJLMRDI-QFIPXVFZSA-N 446.620 4.191 0 50 IIAA CCCCCOc1ccc(/C=c2/sc3nc(-c4cccs4)nn3c2=O)cc1OC 26687309 QFOMEXWLYPHVPK-QGOAFFKASA-N 427.551 4.005 0 50 IIAA 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 27642986 OTZRAYGBFWZKMX-QGLZPNBMSA-N 439.618 4.311 0 50 IIAA in-vitro C[C@@H](NC(=O)[C@H](c1ccccc1)N(C)C)c1nc(-c2ccc(Br)cc2)c[nH]1 170606030 UQQWFCSWCNVVSX-KUHUBIRLSA-N 427.346 4.319 0 50 IIAA CCOc1ccc(OCC(=O)NC2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1 170648786 KZEJEAAEANIVRY-UHFFFAOYSA-N 436.474 4.264 0 50 IIAA CCN(CC)S(=O)(=O)c1cc(NCc2cccc(OC)c2OC(F)F)ccc1C 225510760 LCYHWPAXWCOJNS-UHFFFAOYSA-N 428.501 4.248 0 50 IIAA CCCCCOC(=O)[C@@H]1[C@H]2C=C[C@@]3(CN([C@@H](C)c4ccc(Br)cc4)C(=O)[C@H]13)O2 239164924 NEOIYXVIDPNKRZ-COCCKNAVSA-N 448.357 4.026 0 50 IIAA Cc1ccc([C@@H](NC(=O)CCc2cc(Br)cs2)[C@@H](C)S(C)(=O)=O)cc1 253432941 QBWGCSMXEDYRKX-ACJLOTCBSA-N 444.416 4.042 0 50 IIAA CCOC(=O)[C@@H](Cc1ccc(F)cc1)OC(=O)c1nn(-c2ccc(C(C)C)cc2)cc1O 2325853116 DMRSPYKNQOMUOF-OAQYLSRUSA-N 440.471 4.172 0 50 IIAA COc1ccc(-n2c3c(cc(C(=O)Nc4cccc(F)c4)c2=O)C(=O)CC(C)(C)C3)cc1 1151159 DUJWFQQJLVUTRP-UHFFFAOYSA-N 434.467 4.393 0 50 IIAA COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2Cc2ccccc2)cc1 1184681 JYFCMKRAGKHLNR-QFIPXVFZSA-N 445.544 4.226 0 50 IIAA Cc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCCN2CCCCC2=O)n1 11662131 NEZOOKMOTRSRMM-SANMLTNESA-N 430.552 4.138 0 50 IIAA COc1cc(C[C@@]2(CCC(=O)NCCC3=CC[C@H]4C[C@@H]3C4(C)C)CCC(=O)N2)ccc1F 11968358 WZHBLUXTSSHRIC-CUVVAGTFSA-N 442.575 4.305 0 50 IIAA CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)COc2ccccc2OC)CC1 12207999 CKTNQCWHNHSWPA-UHFFFAOYSA-N 439.552 4.269 0 50 IIAA CC1(C)C[C@@H](NC(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)CCO1 12224403 MONCKBOHKBQXBD-QHCPKHFHSA-N 436.596 4.460 0 50 IIAA O=C(c1cc(COc2ccc3c(c2)CCCC3)on1)N(Cc1ccccn1)C[C@@H]1CCCO1 12436254 PUUAWLZFKDJNAI-QHCPKHFHSA-N 447.535 4.349 0 50 IIAA CN(C)C(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccc3ccccc3c2)C1 14751020 GETMWWQWYFLVEE-YADHBBJMSA-N 433.527 4.144 0 50 IIAA COc1cc(CN(CC2CCN(C3CCCC3)CC2)C[C@@H]2CCCO2)cc(OC)c1OC 14962610 PDXRPHNYSGPRGI-QHCPKHFHSA-N 446.632 4.348 0 50 IIAA O=C(CC[C@@H]1CCCN(Cc2ccc3c(c2)OCCO3)C1)NCc1ccccc1Cl 14965685 DRMJXODWEOTVFH-SFHVURJKSA-N 428.960 4.420 0 50 IIAA CC(=O)c1cccc(CN(CCN(C)C)C[C@@H]2CCCN(Cc3ccccc3F)C2)c1 20542353 ZKKVCEALIMPOTL-HSZRJFAPSA-N 425.592 4.304 0 50 IIAA O=S(=O)(CC1CC1)c1ncc(CN2CCc3sccc3C2)n1CC1CCCCC1 20999394 DHSLVQRPQPIFNK-UHFFFAOYSA-N 433.643 4.267 0 50 IIAA COc1ccc(F)c(CN(Cc2ccncc2)CC2CCN(C3CCN(C)CC3)CC2)c1 23338510 SYYSMQBCEQFNMM-UHFFFAOYSA-N 440.607 4.038 0 50 IIAA Clc1ccc(CN2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c(Cl)c1 55390903 CWMYZJUHEDETDH-UHFFFAOYSA-N 439.350 4.445 0 50 IIAA N=C1C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1CCc1nnc2ccccn12 252550791 SXTKOOFHZLIGEW-UHFFFAOYSA-N 436.928 4.311 0 50 IIAA CCC(=O)N1N=C(c2ccc(NS(=O)(=O)CC)cc2)C[C@@H]1c1ccc(F)cc1Cl 253432663 MGZLTPZCUXMMEG-LJQANCHMSA-N 437.924 4.328 0 50 IIAA CC(C)(C)c1ccc(CN2CCn3nnc(-c4nc(-c5ccsc5)no4)c3C2=O)cc1 263618188 RSELQSGRFPQDGU-UHFFFAOYSA-N 434.525 4.010 0 50 IIAA Cc1ccc2occ(CN3CCC4(CC[C@H](CNC(=O)c5ccccc5)O4)CC3)c(=O)c2c1 299755505 ASJXHNVCFIKGDN-JOCHJYFZSA-N 446.547 4.045 0 50 IIAA Cc1sc(NC(=O)c2cccc(-n3cccn3)c2)nc1-c1ccc2c(c1)CCC(=O)N2 466624318 DUXRRIWPIPZIAI-UHFFFAOYSA-N 429.505 4.441 0 50 IIAA O=C1CN(CCCN2CC(=O)Nc3cccc4c3[C@@H]2CCC4)[C@H]2CCCc3cccc(c32)N1 2325745577 UBQBSOJJFQUTJT-GOTSBHOMSA-N 444.579 4.040 0 50 IIAA CCOC(=O)c1c(NC(=O)COc2cccc(Br)c2)sc(C(C)=O)c1C 729987 GJKSILRYODADLY-UHFFFAOYSA-N 440.315 4.216 0 50 IIAA Cc1ccc(N2C(=S)N(c3ccc(Cl)c(Cl)c3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1 1115348 UTWXLWKYHILFFW-IRXDYDNUSA-N 427.378 4.079 0 50 IIAA CC(C)Oc1ccc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1Br 1133741 DOHLEZCWHAAKBB-LICLKQGHSA-N 433.277 4.468 0 50 IIAA CSc1cccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c1 1144981 XDELGFSCAQCTOL-UHFFFAOYSA-N 434.583 4.037 0 50 IIAA COc1cc(OC)cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)c1 1180108 MLWFBZDYUGLPDQ-UHFFFAOYSA-N 435.505 4.083 0 50 IIAA COc1ccc(OC)c([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)c(Cl)c2)c1 1190298 XQWQOZPEHOZOCD-IBGZPJMESA-N 431.945 4.097 0 50 IIAA O=S(=O)(c1ccc(-c2csc(Nc3ccc4c(c3)OCO4)n2)cc1)N1CCCCC1 1436877 AOWLHMYKCDWNQO-UHFFFAOYSA-N 443.550 4.457 0 50 IIAA O=C(Nc1cccc(C(=O)O)c1)N[C@H](OC(=O)c1ccccc1)C(Cl)(Cl)Cl 3168155 UIBDWXOKRNGHCJ-OAHLLOKOSA-N 431.659 4.060 0 50 IIAA CCCC(=O)N1CCN(c2ccc(NC(=O)c3cccc(C)c3OC)cc2Cl)CC1 9426149 GCOBRKZSVCQJMO-UHFFFAOYSA-N 429.948 4.358 0 50 IIAA Cc1cc(C(=O)N(CC2CCN(C3Cc4ccccc4C3)CC2)C[C@@H]2CCCO2)c(C)o1 11775875 OPKZZJXRVDLKAS-VWLOTQADSA-N 436.596 4.397 0 50 IIAA Cc1nc2cc(NC(=O)C(C)C)cc(C(=O)NCC3CCOCC3)c2n1Cc1ccccc1 11789757 KEDLVZOVOUGSOW-UHFFFAOYSA-N 448.567 4.144 0 50 IIAA COc1cccc(CN2CCC[C@@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c1 11816448 XSVKSOGOARFPIU-DEOSSOPVSA-N 435.612 4.032 0 50 IIAA COc1ccc(CNCc2cc(F)ccc2C)cc1OC[C@@H](O)CN1CCCCCCC1 11816860 YQAAGTWBDVCENO-DEOSSOPVSA-N 444.591 4.438 0 50 IIAA COc1cc(CNCc2ccccc2C)ccc1OC[C@@H](O)CN(C)C1CCCCC1 11838934 IMPBQOKEXJOVOS-DEOSSOPVSA-N 426.601 4.298 0 50 IIAA COc1ccc(CCc2nnc(CCC(=O)N(C)Cc3ccnc4ccccc34)o2)cc1 12297161 HVMUFQLVZXSVPS-UHFFFAOYSA-N 430.508 4.003 0 50 IIAA O=C(CCC1CCN(Cc2ccc3nsnc3c2)CC1)N1CCN(c2ccccc2)CC1 12313813 VPMRBGXJAHIZLJ-UHFFFAOYSA-N 449.624 4.032 0 50 IIAA O=C([C@@H]1Cc2ccccc2O1)N1CCOc2ccc([C@H](O)CCc3ccccc3)cc2C1 12512755 OTSXWAAFTXHWNO-BVAGGSTKSA-N 429.516 4.078 0 50 IIAA CN(Cc1cccc(OC[C@@H]2CCCN(C(=O)C3CCCCC3)C2)c1)Cc1cnn(C)c1 14960087 DSWHHUUGTFDXOC-JOCHJYFZSA-N 438.616 4.250 0 50 IIAA CC(C)OCCCn1cnc2sc3c(c2c1=O)CC[C@H](NCc1ccc(F)cc1F)C3 19800118 CDHVKRCXNSYLKC-KRWDZBQOSA-N 447.551 4.198 0 50 IIAA Cc1ccc(-c2nn(S(=O)(=O)c3cnn(C)c3)c(-c3ccc(C)cc3)c2Cl)cc1 20617849 KVXZRVVZZWQGCW-UHFFFAOYSA-N 426.929 4.458 0 50 IIAA OCC[C@@H]1CN(Cc2nc(-c3ccc(F)cc3)cs2)CCN1CCc1ccccc1 20778386 HDLXGJPWWXCULE-JOCHJYFZSA-N 425.573 4.061 0 50 IIAA Cc1ccccc1CCN1CCC(CN(C(=O)CCc2cnn(C)c2)C2CCCC2)CC1 77408473 ZXVCBGHNSURWDU-UHFFFAOYSA-N 436.644 4.387 0 50 IIAA O=C1C[C@@](CC(=O)N2C[C@H]3CCC[C@H]2C3)(c2ccc(-c3ccccc3)cc2)C(=O)N1C1CC1 104312899 VYRRIBRBEMWHGP-LLIYUYTPSA-N 442.559 4.304 0 50 IIAA Cc1csc(-c2cccc(NC(=O)N[C@@H]3CCN(Cc4ccccc4)C[C@H]3CO)c2)n1 252670971 MGABPGKLWMHMHZ-RBBKRZOGSA-N 436.581 4.123 0 50 IIAA COc1ccc(-c2n[nH]cc2C(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@@H]45)[C@H]32)cc1 263586562 VSSYIVJWTHVJSH-RDMBEQIISA-N 432.568 4.121 0 50 IIAA Cc1ccc(-c2cc(C(=O)N3CCC[C@@H](NC(=O)c4cc5ccccc5o4)C3)on2)cc1 446621628 CSAPNLXCWOMVDK-LJQANCHMSA-N 429.476 4.431 0 50 IIAA O=C(CN1CCC(CCc2cccc(C(F)(F)F)c2)CC1)N[C@H](C(=O)O)c1ccccc1 1875258516 LTCKJHVHFLZTDR-QFIPXVFZSA-N 448.485 4.292 0 50 IIAA OCC[C@H](NCc1cc2c(c(-c3ccncc3)c1)OCO2)c1ccccc1Br 1875267073 NKKOOTGHUKCEME-FQEVSTJZSA-N 441.325 4.453 0 50 IIAA CNC(=O)c1cc(Oc2ccc(NCc3cccc(-c4cnn(C)c4)c3)cc2F)ccn1 2325735275 BGORGELMFPLXRB-UHFFFAOYSA-N 431.471 4.385 0 50 IIAA CCO[C@H](C)c1nc(-c2cnn(C3CCCC3)c2C)n(-c2cccc(S(C)(=O)=O)c2)n1 2325839898 IMEWXGZVQSUENC-MRXNPFEDSA-N 443.573 4.055 0 50 IIAA Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N(C)Cc4cn(C)nc4C)cc3N2)cc1 999364 WLGAUYBFISOIGT-IEBWSBKVSA-N 446.477 4.166 0 50 IIAA COc1ccccc1Oc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1 1100377 HEWOEDHQSSAHRK-UHFFFAOYSA-N 442.512 4.138 0 50 IIAA O=C(OCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cc(Br)ccc1O 1132875 BCCRVQICQZFACN-UHFFFAOYSA-N 447.306 4.345 0 50 IIAA CCOc1ccc(-c2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)cc1 1139095 UFVFAHGGRDAXPV-UHFFFAOYSA-N 447.516 4.200 0 50 IIAA COc1ccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 1167213 CTWPSYXAELNBEL-UHFFFAOYSA-N 438.549 4.142 0 50 IIAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(F)cc2)C3=O)cc1 1172110 CVVPCGCNKLUVMW-HNNXBMFYSA-N 431.419 4.363 0 50 IIAA COC(=O)c1cc(NC(=O)c2cccc3c(Br)cccc23)cc(C(=O)OC)c1 1194105 JQNGALMUBMZWRX-UHFFFAOYSA-N 442.265 4.428 0 50 IIAA COCCCNC(=O)c1c(NC(=O)/C=C/c2ccc(OC)cc2)sc2c1CCCC2 2672408 CKICNWNUTJPEQL-JLHYYAGUSA-N 428.554 4.054 0 50 IIAA COc1ccccc1CCNCc1cc2ccc(Cl)cc2nc1N1CCC[C@H](O)C1 12022655 RJBSHMLJNZPCFB-NRFANRHFSA-N 425.960 4.190 0 50 IIAA C[C@H](CNC(=O)COc1ccc2ccccc2c1)NC(=O)COc1ccc2ccccc2c1 12576192 AZTYIWNBHYBCID-LJQANCHMSA-N 442.515 4.072 0 50 IIAA COc1ccc(OC)c(Cc2nnc(CCC(=O)NC3CC(C)(C)CC(C)(C)C3)o2)c1 12580264 OHKTUTWCTBLJIS-UHFFFAOYSA-N 429.561 4.331 0 50 IIAA O=C(/C=C/c1ccco1)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@H]1CCCO1 12594440 UWNBAWMZSACJNN-ZMXFDXOUSA-N 434.580 4.180 0 50 IIAA COc1cccc(CNC(=O)CC[C@H]2CCCN(Cc3nc(-c4ccccc4)no3)C2)c1 12761688 AGXIIAPREQWHEN-LJQANCHMSA-N 434.540 4.054 0 50 IIAA CCn1nc(C(=O)N(C)Cc2ccoc2)c2c1CC[C@H](NCc1nc3ccccc3s1)C2 14732715 RDSSXVBURCGIER-KRWDZBQOSA-N 449.580 4.025 0 50 IIAA O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CCN(CC4CCCCC4)CC3)ccc2o1 14957771 VWFAAQQGPAFWQA-QFIPXVFZSA-N 440.584 4.205 0 50 IIAA CC(C)n1cc(C(=O)NC2CCCCCC2)c(=O)c(C(=O)N(C)[C@@H](C)c2nccs2)c1 14992894 LMIGHOLGTRDVIK-INIZCTEOSA-N 444.601 4.172 0 50 IIAA CCOC(=O)c1cnn(-c2ccnc3cc(Cl)ccc23)c1CN(C)Cc1cscn1 15004495 HMEUQTGLCIHOTK-UHFFFAOYSA-N 441.944 4.339 0 50 IIAA C[C@@H](CNC(=O)c1cnsn1)Oc1ccc(CN2CCC(c3ccccc3)CC2)cc1 15006368 XYLHVJAVGADXMB-SFHVURJKSA-N 436.581 4.115 0 50 IIAA CC(C)n1cc(CN2CCC[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)cn1 19224021 XKZFVQHJIVWCAC-JOCHJYFZSA-N 435.538 4.269 0 50 IIAA C[C@@H]1CCc2c(sc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)c2C(=O)NCc2ccco2)C1 19641234 MWEHTOCLEHOHPA-KBMXLJTQSA-N 444.553 4.225 0 50 IIAA Cc1ccc(C(=O)N(Cc2cc3cc4c(cc3nc2N(C)C)OCO4)C[C@@H]2CCCO2)cc1 19743942 XQZYEUSKRNDIOL-NRFANRHFSA-N 447.535 4.159 0 50 IIAA CCOc1cc(/C=C2\SC(=N)NC2=O)ccc1OCCOCCOc1ccc(C)cc1 22228919 UTNMJAWIMZTQSS-QNGOZBTKSA-N 442.537 4.007 0 50 IIAA O=C(CN1CCN(C(=S)Nc2ccccc2)CC1)Nc1ccc(Oc2ccccc2)cc1 54254400 BCKGDDBHGFAARB-UHFFFAOYSA-N 446.576 4.432 0 50 IIAA COc1cccc(CCC(=O)N2CCC(Cc3nc(-c4cccc(OC)c4)no3)CC2)c1 169754841 NQZPNAFCDQITKI-UHFFFAOYSA-N 435.524 4.168 0 50 IIAA Clc1ccc([C@H]2Cn3nnc(-c4noc(Cc5ccccc5Cl)n4)c3CO2)cc1 169769245 XEOAZTVYELWLOJ-QGZVFWFLSA-N 428.279 4.497 0 50 IIAA CCN(C)Cc1cccc(CNC(=O)Nc2c(C)cccc2-c2nnnn2[C@@H]2C[C@H]2C)c1 225680314 ANMBKKVWLORXHL-DYESRHJHSA-N 433.560 4.003 0 50 IIAA O=S(=O)(c1ccccc1)[C@H]1[C@H]2C[C@@H](C3=C2[C@H]2CC[C@H]3C2)[C@@H]1S(=O)(=O)c1ccccc1 257358538 VAVAFWIRZBASEP-XPONNWETSA-N 440.586 4.048 0 50 IIAA COC(=O)[C@@H]1C[C@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2C)CN1Cc1sccc1C 299763608 YMADMWBTHNWQAO-YJBOKZPZSA-N 445.972 4.046 0 50 IIAA Cc1ccc(O)c(C(=O)Nc2nc(CC(=O)Nc3ccc4nc(O)cc(C)c4c3)cs2)c1 1301113102 CFPONFVNKVQIBC-UHFFFAOYSA-N 448.504 4.153 0 50 IIAA CN1CCC[C@]2(C(=O)O)CCN(Cc3ccccc3OCc3ccc(Cl)cc3)C[C@@H]12 1529180643 GETWWRVYOWXGEN-VWNXMTODSA-N 428.960 4.290 0 50 IIAA Cc1ccc(S(=O)(=O)c2nc(Cc3ccccc3)oc2N2C[C@@H](C)O[C@H](C)C2)cc1 1857800343 DAOZWBSYSXVWCD-QZTJIDSGSA-N 426.538 4.020 0 50 IIAA CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)c2ccccc2)c(Cl)cc1Cl 652880 PGODSXKENXHJFG-UHFFFAOYSA-N 444.336 4.064 0 50 IIAA CC(C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 677021 ISHPNKUXYJKRSQ-UHFFFAOYSA-N 430.570 4.439 0 50 IIAA COC(=O)c1ccccc1NC(=O)C1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 1156799 XTOOGWIJZKVAHA-UHFFFAOYSA-N 435.307 4.271 0 50 IIAA Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NS(=O)(=O)c1c(C)nn(C(F)F)c1C 2804469 POVPAIUPZDTDDT-UHFFFAOYSA-N 443.907 4.211 0 50 IIAA COc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)c(OC)c1 2873618 XARMAQVXDCDPDF-UHFFFAOYSA-N 440.521 4.374 0 50 IIAA COc1cccc(C(=O)N[C@H](NC(=S)Nc2ccccc2C)C(Cl)(Cl)Cl)c1 3051714 VAYWYAUIXRIYEH-MRXNPFEDSA-N 446.787 4.416 0 50 IIAA COc1ccccc1C(=O)N[C@@H](NC(=S)Nc1cccc(C)c1)C(Cl)(Cl)Cl 3051738 DSWROQMTWPQDIC-INIZCTEOSA-N 446.787 4.416 0 50 IIAA COc1ccccc1NC(=S)N[C@H](NC(=O)Cc1ccccc1)C(Cl)(Cl)Cl 3070975 RSAGIDVRTLNXAD-INIZCTEOSA-N 446.787 4.037 0 50 IIAA COc1ccc(NC(=O)CSc2nc(C)c(Cc3ccccc3)c(=O)[nH]2)cc1Cl 11903638 DDZXGOVWHDDCMX-UHFFFAOYSA-N 429.929 4.062 0 50 IIAA Cc1cc(C(=O)Nc2cnn(Cc3ccc(Cl)c(Cl)c3)c2)c2c(C)nn(C)c2n1 13960950 DNUGGYSORYQZQI-UHFFFAOYSA-N 429.311 4.389 0 50 IIAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NCCC(C)C)cc12 14741387 DRUBPKGYGQHBRO-SJLPKXTDSA-N 444.576 4.445 0 50 IIAA C[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)c2C(=O)NCc2ccco2)C1 19641226 MWEHTOCLEHOHPA-BMFZPTHFSA-N 444.553 4.225 0 50 IIAA Cc1ccc(CN2CCN(C(=O)c3cc(Br)ccc3OC(F)F)CC2)cc1 20028654 OJFIDUPALZFCTE-UHFFFAOYSA-N 439.300 4.317 0 50 IIAA COC(=O)CC[C@@H](C)N1CCC(n2nccc2NC(=O)Nc2ccccc2Cl)CC1 20534912 MUTSBIFZHZUQTR-OAHLLOKOSA-N 433.940 4.159 0 50 IIAA Cn1nc(C(F)(F)F)c2cc(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)sc21 20616160 ZMSMBBOIRNUBFR-UHFFFAOYSA-N 442.894 4.265 0 50 IIAA COc1cccc(CCc2nc(-c3nnn4c3CO[C@H](c3ccc(Cl)cc3)C4)no2)c1 169780298 XRTYFDPYISTMLC-IBGZPJMESA-N 437.887 4.047 0 50 IIAA COC(=O)c1c(NC(=O)[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)O)sc(C)c1-c1ccccc1 239173710 OMOQBVIBVVQBHS-CWLKWCNXSA-N 425.506 4.362 0 50 IIAA NC(=O)C1(Nc2ccccc2Cl)CCN(Cc2ncc(C(F)(F)F)cc2Cl)CC1 263639834 KZSLQPVQRRGWMB-UHFFFAOYSA-N 447.288 4.339 0 50 IIAA COc1ccc(-c2ccc3c(c2)C[C@@H](CNC(=O)c2ccc(-c4ccco4)cc2)O3)nn1 299775307 BEPPNMNLUOBPLY-FQEVSTJZSA-N 427.460 4.146 0 50 IIAA C[C@H]1C[C@H](NC(=O)C2(c3ccc(C(F)(F)F)cc3)CC2)c2ccsc2S1(=O)=O 461620528 WVJNQAKHIQOVCQ-NHYWBVRUSA-N 429.485 4.222 0 50 IIAA Cn1nc(NC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)c2ccc3ccccc3c2)cc1C1CC1 464676233 FJPPWKRLSWCEQZ-SSPYTLHUSA-N 442.563 4.863 0 50 IIAA O=C(O)COc1ccc(/C=C/c2ccc3cc(C(=O)O)ccc3n2)cc1Br 1776004387 QQNJAOFFBQZVLZ-ORCRQEGFSA-N 428.238 4.329 0 50 IIAA C[C@H](C(=O)N1CC=C(c2ccc(F)cc2)C1)[C@H](C)C(=O)N1CC=C(c2ccc(F)cc2)C1 2325742073 JIGUDHPKRNUKBP-ROUUACIJSA-N 436.502 4.388 0 50 IIAA COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2)cc1 676651 HPMJUGQHUDKEQL-UHFFFAOYSA-N 440.521 4.130 0 50 IIAA CCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1O)C(Cl)(Cl)Cl 2905400 XBDIDNJWGRJLHG-AWEZNQCLSA-N 426.797 4.462 0 50 IIAA CCOC(=O)C1(C[C@H]2CCCCO2)CCN(C(=O)CCc2c[nH]c3ccccc23)CC1 11662554 SHEZQGLRSXHNGH-HXUWFJFHSA-N 426.557 4.232 0 50 IIAA CN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)C(=O)[C@@H]1Cc2ccccc2O1 12057785 RHSQRVJZLYPKHH-QHCPKHFHSA-N 446.513 4.422 0 50 IIAA O=c1c2c3c(sc2ncn1Cc1ccccc1F)C[C@H](NC1Cc2ccccc2C1)CC3 14989328 XOMRZIHMBNRUAL-LJQANCHMSA-N 445.563 4.260 0 50 IIAA CN(CC(=O)N1c2ccc(Cl)cc2NC(=O)c2ccccc21)C[C@H](O)c1ccccc1 16672137 KOSUCWLJZHEIQK-QFIPXVFZSA-N 435.911 4.236 0 50 IIAA O=C(CSC(=S)N1CCN(c2ccccc2)CC1)Nc1nc2ccccc2s1 43214984 GJJIIDOOADEMMA-UHFFFAOYSA-N 428.608 4.075 0 50 IIAA O=C(NC1(c2nc(-c3ccsc3)no2)CCCCC1)[C@H]1CC(=O)N(c2ccccc2)C1 77197562 MIKNJMNCHWTKHM-KRWDZBQOSA-N 436.537 4.127 0 50 IIAA Cc1cc(=O)c(C(=O)N2C[C@H]3CC[C@H]2C3)c(CCc2ccccc2)n1Cc1ccccn1 102494873 QPOJKDZWQCMKHF-GMAHTHKFSA-N 427.548 4.010 0 50 IIAA O=C(c1cc2ccccc2n1Cc1ccccc1F)N1CC[C@H]2[C@H](CCC(=O)N2C2CC2)C1 477794422 JEXFRSQGGBMTJS-YKSBVNFPSA-N 445.538 4.444 0 50 IIAA C[C@H]1C[C@H](NC(=O)N2Cc3cnn(-c4ccccc4Cl)c3CC(C)(C)C2)CCN1C 952895313 ZUYKFRAWAIBUML-FUHWJXTLSA-N 429.996 4.102 0 50 IIAA O=C(c1ccc(F)cc1)N1C[C@H]2CCN(c3nc(C(F)(F)F)nc4ccccc34)[C@H]2C1 1775988531 SHFHFTZOZJDYMK-KDOFPFPSSA-N 430.405 4.139 0 50 IIAA CCSCCCc1nc([C@@H]2COCCC2(F)F)n(-c2ccc(OC)c(OC)c2)n1 1875349255 RUOBDPWXVBFFAJ-HNNXBMFYSA-N 427.517 4.109 0 50 IIAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(N4CCCCC4)o3)C2=O)cc1 1052764 NNLXRJBTEFWCIJ-AQTBWJFISA-N 425.510 4.253 0 50 IIAA Cc1cc(N(CC(=O)Nc2ccc(Cl)cc2C)S(C)(=O)=O)ccc1Br 1078860 WVFJRSIFNCUYMB-UHFFFAOYSA-N 445.766 4.124 0 50 IIAA COc1ccc(Cl)cc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccccc1 1163736 FKUCWZPMUGYPNC-UHFFFAOYSA-N 436.961 4.311 0 50 IIAA O=C(NC(=S)Nc1ccccc1F)c1cc(I)ccc1Cl 1183323 IQJVJZFFUYYDDS-UHFFFAOYSA-N 434.661 4.211 0 50 IIAA COc1cccc(N(CC(=O)N[C@H](C)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 2064757 SQQHUXXTZXOFDQ-LJQANCHMSA-N 438.549 4.076 0 50 IIAA CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccccc3)cc12 3232637 MMNCBXSKJLSAAY-UHFFFAOYSA-N 434.473 4.375 0 50 IIAA CCOC(=O)[C@]1(CCc2ccccc2)CCCN(C2CCN(Cc3ccccn3)CC2)C1 11665821 RNVSNIUHMQLFNB-MHZLTWQESA-N 435.612 4.324 0 50 IIAA Cc1c[nH]c(CN(C)C(=O)c2cccc(OC3CCN(CCc4ccccc4)CC3)c2)n1 11935558 AOQRPTJSFUSIKB-UHFFFAOYSA-N 432.568 4.076 0 50 IIAA COc1cccc(CNC(=O)CC[C@@H]2CCCN(C(=O)c3ccc(CSC)o3)C2)c1 12056173 LAYYTXNPWNEPMN-KRWDZBQOSA-N 430.570 4.100 0 50 IIAA O=C(NC[C@@H](c1ccccc1)N1CCCCCC1)c1cn(CCCc2ccccc2)nn1 12075933 MPPXVCNKQMOGNE-VWLOTQADSA-N 431.584 4.258 0 50 IIAA CCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCCN(C(=O)CCc2cccc(OC)c2)C1 12202652 AFCWCFHCKHAXGS-RUZDIDTESA-N 445.506 4.321 0 50 IIAA O=C(CCc1ccccc1)[C@H]1CCCN(C(=O)c2nc(N3CCCC3)nc3c2CCCC3)C1 12596776 OGASHJWBNQFDGG-NRFANRHFSA-N 446.595 4.010 0 50 IIAA COCCNC(=O)c1ccc(OC2CCN(C/C=C/c3ccc(F)cc3)CC2)c(Cl)c1 12746932 BQWLIMMRHHJFHW-NSCUHMNNSA-N 446.950 4.412 0 50 IIAA O=C(CSCc1ccccc1Cl)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 14186100 MGPPQACRCHYNCV-UHFFFAOYSA-N 439.002 4.387 0 50 IIAA CC[C@@H](C)C(=O)N1CCC([C@H](Cc2ccccc2F)N(C)Cc2cn(C)nc2C)CC1 23153547 QFQQAQUHTOLAFJ-KOSHJBKYSA-N 428.596 4.195 0 50 IIAA O=C(Nc1ccc(Oc2ccccc2)nc1)[C@H]1CCCCN1Cc1ccccc1OCCO 23505111 SHLREQUCKNLZIA-HSZRJFAPSA-N 447.535 4.238 0 50 IIAA COc1ccc(CCN2CCC[C@@H](CN(C)Cc3cc(Cl)c(O)c(OC)c3)C2)cc1 55088460 FFAJGHUXRKCSDT-IBGZPJMESA-N 432.992 4.449 0 50 IIAA CCS(=O)(=O)c1ncc(CN(C)Cc2ccc(C)cc2)n1CCCc1ccccc1 55196793 UGWPRPUJXGKVTH-UHFFFAOYSA-N 425.598 4.250 0 50 IIAA Cc1nc(N2CCC(C(=O)NC[C@@H]3C[C@H]4C=C[C@H]3C43CC3)CC2)nc2cc3c(cc12)CCC3 104294906 JNTCCNQSWJQQEO-WMTXJRDZSA-N 442.607 4.362 0 50 IIAA COc1ccc(CC(=O)N2CCC[C@H]2c2nc(-c3ccccc3Cl)no2)cc1OC 169754573 JTEVGFUQTPJBBZ-KRWDZBQOSA-N 427.888 4.313 0 50 IIAA O=C(CCc1nc(-c2ccccn2)no1)Nc1ccc(C(F)(F)F)c(Br)c1 170605323 REPAQKDGKJEGDA-UHFFFAOYSA-N 441.207 4.484 0 50 IIAA CC(C)(NC(=O)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1)c1ccccc1 299845237 UOWIBRHHTRGSJK-MXVIHJGJSA-N 443.551 4.263 0 50 IIAA O=C(C[C@@H]1CCc2ccccc2C1)N1CCCN(C(=O)C[C@@H]2CCc3ccccc3C2)CC1 487587070 SOBMXFQWRWRLAL-DHIUTWEWSA-N 444.619 4.438 0 50 IIAA C[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3 1875252089 RLMUNPSRUADECN-MRXNPFEDSA-N 426.520 4.364 0 50 IIAA CCn1c(C(=O)N2CCC[S@@](=O)(=NC(=O)[C@@H]3C[C@H]3CC(C)C)CC2)cc2ccccc21 1875392519 GUGVXUQNGQQZNZ-ISOMHIKHSA-N 443.613 4.184 0 50 IIAA O=C(NC1CCN(C(=O)C2(c3ccc(Br)cc3)CCCC2)CC1)c1ccc[nH]1 2325701016 UUIKJIIELJRALT-UHFFFAOYSA-N 444.373 4.010 0 50 IIAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@H]12 1092967 JLICSMVWCGGRHB-VUUXHMSQSA-N 427.887 4.480 0 50 IIAA biogenic O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCOc1ccc2c(c1)CCC2 2868312 AWEDOKGQPKJESU-UHFFFAOYSA-N 426.516 4.440 0 50 IIAA COc1ccc(CCNC(=O)C(=O)c2c(-c3ccccc3)[nH]c3ccccc23)cc1OC 2877333 HNSQMCJGOAPFAX-UHFFFAOYSA-N 428.488 4.394 0 50 IIAA biogenic COc1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)cc1Cl 2979607 SIGCJYRWOJSGAP-UHFFFAOYSA-N 448.903 4.322 0 50 IIAA CCc1ccccc1N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c1ccccc1 2989691 CRQAHFMZDHDSFK-UHFFFAOYSA-N 434.627 4.092 0 50 IIAA CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)c2ccc(NC(C)=O)cc2)cc1 9892536 FIEFRENNTMNYSE-UHFFFAOYSA-N 445.585 4.488 0 50 IIAA CN(C)Cc1ccc([C@@H]2CCCN2Cc2cn(C)nc2-c2ccc3c(c2)OCCO3)cc1 11958636 BOZXVPQREWTDEG-QHCPKHFHSA-N 432.568 4.257 0 50 IIAA COc1ccccc1/C=C/CN1CCC2(CC1)C[C@@H]2C(=O)NCCc1ccccc1OC 12040994 YOZSDIKRXKXMQK-BWAMLYQTSA-N 434.580 4.178 0 50 IIAA COc1cc(/C=C2\SC(=N)NC2=O)cc(Br)c1OCc1ccc(F)cc1 15746244 BDYNERSYLSFVDE-NVNXTCNLSA-N 437.290 4.314 0 50 IIAA Cc1cccc(CN2CCN(Cc3ccc(N(C)c4ccccc4)cc3)C[C@H]2CCO)n1 104469439 RVLIKOJDOZDJCK-HHHXNRCGSA-N 430.596 4.227 0 50 IIAA CCOC(=O)C[C@@](C)(NC(=O)Nc1cccc(C(=O)N(C)c2ccccc2)c1)C(C)C 225610881 NWFLVJFNUWEGIJ-XMMPIXPASA-N 425.529 4.453 0 50 IIAA CCOc1ccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 226872505 ZWASGVCXVNBOPB-RBZQAINGSA-N 428.488 4.132 0 50 IIAA C[C@@H](NC(=O)c1n[nH]c(C2CC2)c1Br)c1noc(-c2ccc(Cl)cc2)n1 430752220 BAUQHKMEQXOMJK-MRVPVSSYSA-N 436.697 4.244 0 50 IIAA Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)c1nn(-c2ccc(F)c(F)c2)c2c1CCC2 791979857 LNQRDWQUWPGHFG-CVDCTZTESA-N 448.517 4.396 0 50 IIAA Cc1c(NC(=O)[C@@H]2CCCO2)cccc1C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1 1506425671 DMJNBQMUFLLWRW-QFIPXVFZSA-N 432.524 4.009 0 50 IIAA Cc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)N(C)C1CCN(c2ccncc2)CC1 2325708710 PQRPIVJMEBKZNU-UHFFFAOYSA-N 441.938 4.168 0 50 IIAA Cc1ccc(-c2nnc(OCc3ccccc3)c3ccccc23)cc1S(=O)(=O)N(C)C 884831 KNWSLEBWUXTKCC-UHFFFAOYSA-N 433.533 4.435 0 50 IIAA CCOc1ccccc1N(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 1015029 VTLPPOLVTOZLMV-UHFFFAOYSA-N 442.512 4.367 0 50 IIAA COC(=O)c1c(N[C@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl)sc2c1CCC2 6133935 XLWWBJQNVNOMPN-HNNXBMFYSA-N 427.781 4.294 0 50 IIAA CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1CN1CCC[C@H]1c1nccs1 11820387 ZPIHXDTXYCPSAN-IBGZPJMESA-N 431.565 4.400 0 50 IIAA O=C1CCN(C(=O)c2cccc(-c3ccccc3F)c2)CCN1CCOc1ccccc1 11976634 PLIWBMMYAFZQMD-UHFFFAOYSA-N 432.495 4.246 0 50 IIAA CN(Cc1csc(-c2cccs2)n1)C(=O)[C@H]1CCC(=O)N(Cc2cccc(F)c2)C1 12314267 VVNXSZDGLRAECG-INIZCTEOSA-N 443.569 4.408 0 50 IIAA COc1ccc(-c2ncc(CN3CCC(n4nccc4NC(=O)CC(C)C)CC3)cn2)cc1 14952914 YYZZYBOWPHHQJY-UHFFFAOYSA-N 448.571 4.170 0 50 IIAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)[C@H]2Cc4ccccc4O2)C3)s1 14989897 IBENAUYBJHBGBU-YLJYHZDGSA-N 437.492 4.180 0 50 IIAA COc1cccc(C(=O)NC[C@@H]2Cc3cc(-c4ccnc(SC)n4)cc(Cl)c3O2)c1 14990162 BLNHYZOFWHRRRQ-KRWDZBQOSA-N 441.940 4.261 0 50 IIAA Cc1c(C(=O)NCc2cccc(F)c2)sc2ncnc(N(C)CCc3ccccn3)c12 14995372 HAQMWYBSCGJTGI-UHFFFAOYSA-N 435.528 4.143 0 50 IIAA O=C(CSc1ccccc1)N1CCC[C@H](N2CCN(c3cccc(Cl)c3)CC2)C1 15079191 MAZWLFSIUZPILV-NRFANRHFSA-N 430.017 4.245 0 50 IIAA COc1ccc(-c2cc3nc(C)cc(N4CCN(C5CCCCC5)CC4)n3n2)cc1OC 15670883 BOKHWNQMQCREDS-UHFFFAOYSA-N 435.572 4.177 0 50 IIAA COc1cccc(CN2C[C@@H]3C[C@@H](c4cc(C)ccc4-n4cccn4)N4CCC[C@@]34C2=O)c1 23399774 TXTXLYPKBAREJD-NOOLENRPSA-N 442.563 4.127 0 50 IIAA O=C(c1cccc(Cl)c1F)N1CCN(Cc2cccc(Nc3nccs3)n2)CC1 38226036 YCRFPWKUUNKNDN-UHFFFAOYSA-N 431.924 4.032 0 50 IIAA in-vitro Cc1nn2c(ncc3c(=O)n(NC(=O)c4ccccc4Cl)ccc32)c1-c1ccccc1 40396311 UCWMRNBIDMUXKD-UHFFFAOYSA-N 429.867 4.057 0 50 IIAA CCC(=O)C(=O)N1CC(=O)N(c2ccccc2-c2ccccc2)C[C@H]1Cc1ccccc1 77555478 NZCNIVSAKDSOPS-JOCHJYFZSA-N 426.516 4.119 0 50 IIAA CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Cl)cc4)cc3)C(=O)[C@@H]2C1 100744957 LCIGVBZDHJDINT-WOJBJXKFSA-N 437.879 4.225 0 50 IIAA CCC[C@@H](CCOC(=O)Cc1c(CC)noc1CC)OC(=O)Cc1c(CC)noc1CC 170609328 UYKKVAYBJICNQX-INIZCTEOSA-N 448.560 4.343 0 50 IIAA COCCc1cc(Br)cc(Br)c1NS(=O)(=O)c1ccccc1 225606320 HQYTYUHYCVJIOZ-UHFFFAOYSA-N 449.164 4.201 0 50 IIAA O=C(N[C@@H](C(=O)Nc1cn[nH]c1)c1ccccc1)[C@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1 477791359 OQYJBAWBSNOQRO-CEXWTWQISA-N 428.414 4.028 0 50 IIAA O=C(/C=C/c1c(Cl)nc2sccn12)N1CC[C@@]2(CCN(Cc3ccccc3)C2)C1 2325721292 YCBHQLDBCXFBJI-XYXUZSOXSA-N 426.973 4.187 0 50 IIAA COc1ccccc1-c1cc(C(=O)Nc2cccc3c2CCN3C(C)=O)c2c(C)noc2n1 2325739107 HIBOEISRSGQXEP-UHFFFAOYSA-N 442.475 4.368 0 50 IIAA COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2C)ccc1OCC(C)C 1132949 OKWOBAYYNVCYST-QFIPXVFZSA-N 439.581 4.470 0 50 IIAA COc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2ccccc2C)n1C 3017823 GWYBDNQGCNTAOW-UHFFFAOYSA-N 432.933 4.095 0 50 IIAA Cc1cc(C(=O)N2CCC[C@H](C(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)C2)nn1C 11713327 AFNGIEPWALNCGN-FQEVSTJZSA-N 441.535 4.368 0 50 IIAA COc1ccc(-c2nc3ccccc3n2C2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1OC 11784803 SPJNPXNQBYZDPX-QFIPXVFZSA-N 435.524 4.063 0 50 IIAA COc1cccc(-c2cn[nH]c2[C@@H]2CCCN(C(=O)c3cc4ccccc4oc3=O)C2)c1 11911851 ZMKKQFJWGFUNNE-GOSISDBHSA-N 429.476 4.212 0 50 IIAA O=C(Nc1ccc(Oc2ccccc2F)cc1)C1CCN(C(=O)[C@@H]2CCCCO2)CC1 12058444 OZIONQOWXGSMQD-QFIPXVFZSA-N 426.488 4.364 0 50 IIAA CC[C@H]1CN(CCNC(=O)/C=C/c2nc3ccccc3s2)Cc2cc(OC)ccc2O1 12079514 ZQHRMISFEYQSCR-ZGKFYVQTSA-N 437.565 4.108 0 50 IIAA Cc1cc(=O)c(C(=O)NCc2cccs2)c(CCc2ccccc2)n1Cc1ccccn1 12218260 MKNVWKNSBWGAEU-UHFFFAOYSA-N 443.572 4.377 0 50 IIAA CCc1cn[nH]c1[C@H]1CCCN(C(=O)c2ccc(C(=O)c3cc(OC)ccc3OC)cc2)C1 12218597 KNXROTNCNOFXMR-FQEVSTJZSA-N 447.535 4.240 0 50 IIAA CCN1C[C@@H](CNCc2cn(-c3ccc(OC)cc3)nc2-c2ccccc2Cl)CC1=O 12744750 PWHAQUIZWCEPMJ-QGZVFWFLSA-N 438.959 4.159 0 50 IIAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(-c3cccc(F)c3)cc2)CN1Cc1ccccc1C 64031844 IHFPZVQXMHOTMY-RPBOFIJWSA-N 446.522 4.347 0 50 IIAA O=C(NS(=O)(=O)C1CCC(C(F)(F)F)CC1)c1ccccc1Oc1cccnc1 810966544 INYMOCJEJUJWRP-UHFFFAOYSA-N 428.432 4.055 0 50 IIAA CCn1c(COC(=O)[C@@H]2CCCN(C(=O)c3c[nH]c4ccccc34)C2)nc2cc(F)ccc21 1875253802 ZCAWUNCEHSLKDS-MRXNPFEDSA-N 448.498 4.272 0 50 IIAA O=C1C[C@@H](c2cccc(NC(=O)NC3CC(c4ccc(OC(F)(F)F)cc4)C3)c2)CN1 1875264225 CLNNTTMLBUAEET-UPTPFMHGSA-N 433.430 4.256 0 50 IIAA CCOC(=O)c1c(NC(=O)c2nn(CC)cc2Br)sc2c1CCCC2 998830 FZDZVHVAMURATE-UHFFFAOYSA-N 426.336 4.035 0 50 IIAA CCOC(=O)[C@]12C(=O)Oc3ccc(Br)cc3[C@H]1[C@@]2(CC)C(=O)c1ccccc1 1152759 SREZMYOWPYEYBU-HSQYWUDLSA-N 443.293 4.294 0 50 IIAA CCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc12 1210597 SMJLGLRQJHZXIN-UHFFFAOYSA-N 438.299 4.481 0 50 IIAA O=S(=O)(c1ccccc1)N(c1ccccc1C(F)(F)F)S(=O)(=O)c1ccccc1 1217368 FCCJNYQULBBQIJ-UHFFFAOYSA-N 441.452 4.290 0 50 IIAA CCOc1cccc(N2C(=O)C[C@@H](SCC(=O)Nc3ccc4ccccc4c3)C2=O)c1 2934983 HLYZQZTVICQJTN-OAQYLSRUSA-N 434.517 4.242 0 50 IIAA CCCCOc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1 2997676 QOPKCGNFYVXXGH-UHFFFAOYSA-N 431.295 4.271 0 50 IIAA CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1CN1CCC[C@@H]1c1nccs1 11820386 ZPIHXDTXYCPSAN-LJQANCHMSA-N 431.565 4.400 0 50 IIAA COc1cc(CN(C)Cc2ncccc2C)ccc1OC[C@@H](O)CN1CCCCCCC1 11937907 UXUYCUKVSFZECK-QHCPKHFHSA-N 441.616 4.036 0 50 IIAA COc1cc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCCN2CCCC2=O)ccc1F 12593936 UZWLKPUYUWNUNZ-AREMUKBSSA-N 449.526 4.192 0 50 IIAA Cc1ccc(NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1Cl 16312949 VIDUVSCMVCNCBG-UHFFFAOYSA-N 445.766 4.124 0 50 IIAA CCCOc1ccc(-c2nc3s/c(=C/c4ccc(Cl)c(Cl)c4)c(=O)n3n2)cc1 16699831 LBUDBEIZPHXWQG-GZTJUZNOSA-N 432.332 4.461 0 50 IIAA NC(=O)CSc1nnc(CSCc2ccccc2)n1-c1ccc(Br)cc1 20522899 HCVIGJATZAKNCW-UHFFFAOYSA-N 449.399 4.041 0 50 IIAA CCCO[C@@H]1CCCN(Cc2c(C(=O)N(C)CCc3ccccc3)nc3c(C)cccn23)C1 55271194 ZZIPWDVOBHCPBR-HSZRJFAPSA-N 448.611 4.348 0 50 IIAA CCOc1ccc(Br)cc1S(=O)(=O)N1CCC(Cc2ccccc2)CC1 225490591 WPJIQXVSPUBRMM-UHFFFAOYSA-N 438.387 4.491 0 50 IIAA NC(=O)c1ccccc1OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1 229573950 QQINMKYPZNIBFX-PNULLYAQSA-N 445.475 4.174 0 50 IIAA Cc1ccc(C)c(C(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC=C[C@@H](C)[C@H]4C3=O)cc2)c1 229956168 LEDUKSWEUFAUQY-HCLVMJGWSA-N 431.488 4.045 0 50 IIAA C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@H](CC[C@H]3[C@@H]4CC(=O)[C@H]5CC(=O)CC[C@]5(C)[C@H]4C[C@H]31)[C@]2(C)O 252694033 HIDAYMRWVVNXAO-LISOPRLISA-N 427.629 4.095 0 50 IIAA biogenic CCOC(=O)c1cnc(O)c2c1OC(=O)C[C@@H]2c1ccccc1OCc1ccccc1F 253496583 RNSHWCQHLYKSSZ-MRXNPFEDSA-N 437.423 4.123 0 50 IIAA CCOC(=O)N1CCC(C(=O)Nc2cc(C(F)(F)F)ccc2-n2nc(C)cc2C)CC1 915651415 MEVYIIZURRCWRE-UHFFFAOYSA-N 438.450 4.315 0 50 IIAA CC[C@H]1C(=O)[C@@H]2[C@H](C[C@H](O)[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(=O)OC)[C@@]2(C)CC[C@@H](O)C[C@@H]12 936069114 HEDCTZKNDHOXBU-MHTBZJOHSA-N 448.644 4.381 0 50 IIAA Cc1cc(-c2nn(C)c(Cl)c2CN2CCCN(c3nc4ccccc4s3)CC2)no1 952982380 GXJWQSCHTHKMRE-UHFFFAOYSA-N 442.976 4.359 0 50 IIAA CC[C@@]12C[C@H]3C[C@@](O)(C1)C[C@@](C(=O)N1CCC4(CC1)OCCc1cc(OC)ccc14)(C3)C2 1704306488 VGHSUTZNBZKSKM-NRVHTZAHSA-N 439.596 4.197 0 50 IIAA COc1ccc([C@@H](CC(=O)NCCc2ccccn2)c2ccc3cccnc3c2O)cc1 1776111504 CADZHANZZXTAEB-HSZRJFAPSA-N 427.504 4.225 0 50 IIAA Cc1sc2ncnc(N3CCC(C(=O)N[C@@H]4CCC(=O)c5ccccc54)CC3)c2c1C 2325744571 XTZHBVVQWAWNKV-LJQANCHMSA-N 434.565 4.359 0 50 IIAA NC(=O)[C@@H](OC(=O)c1cc2sccc2n1CC1CC1)c1cccc(Br)c1 2325824769 PRFDGUIALRUDTM-KRWDZBQOSA-N 433.327 4.259 0 50 IIAA CN(CC(=O)NCCc1nc2ccccc2n1C)[C@@H](c1ccccc1)c1ccc(F)cc1 2332239309 GMWXIHBDJXGVAH-SANMLTNESA-N 430.527 4.093 0 50 IIAA C[C@H](O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 999057 GXPFQRBXPWMUDN-UQXVNGHOSA-N 429.903 4.272 0 50 IIAA COc1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1 1076494 ILYLDDDHZYHVBH-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA Cc1cccc(COn2c(=O)c(-c3ccc(Br)cc3)[n+]([O-])c3ccccc32)c1 2845203 HMZSNGZTPOUGMF-UHFFFAOYSA-N 437.293 4.002 0 50 IIAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(Br)ccc1Cl 2850492 LWFFMWLKAWOPLF-UHFFFAOYSA-N 428.666 4.159 0 50 IIAA CCCSc1ncc(Cl)c(C(=O)Nc2ccc(I)cc2)n1 8868991 CSOAZQJSDXDASJ-UHFFFAOYSA-N 433.702 4.489 0 50 IIAA Cc1cccc(OCC(=O)Nc2cc(NC(=O)COc3cccc(C)c3)cc(C(=O)O)c2)c1 9425584 VSYZDFLBXSVRGI-UHFFFAOYSA-N 448.475 4.037 0 50 IIAA CC(C)CC(=O)Nc1ccnn1C1CCN(C(=O)[C@@H](C)Oc2cccc(Cl)c2)CC1 11813469 IIIHOALIOHBKQQ-MRXNPFEDSA-N 432.952 4.152 0 50 IIAA C[C@H]1CN(CCC(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)Cc2ccccc2O1 11880540 GGZLIRQXXJGBPR-SFHVURJKSA-N 428.960 4.383 0 50 IIAA CCc1n[nH]c(C(=O)N(CC(C)C)CC2CCN(Cc3ccccc3OC)CC2)c1C 12302341 NLNHAPXSYJFIJW-UHFFFAOYSA-N 426.605 4.300 0 50 IIAA O=C(Nc1cccc(F)c1)Nc1ccnn1C1CCN(C(=O)[C@H]2CC23CCCC3)CC1 12314346 VGZCXMFTFAXVNT-LJQANCHMSA-N 425.508 4.410 0 50 IIAA Cc1cc(C)nc(N2CCN(c3cc(C)nc4c(-c5ccccc5Cl)cnn34)CC2)n1 13610143 JFKPSJYGJDKHCS-UHFFFAOYSA-N 433.947 4.092 0 50 IIAA Cc1ccc2c(C)nc(Nc3nc(CSc4nc5ccccc5[nH]4)cc(=O)[nH]3)nc2c1 15987821 XWWORBHMPHQORH-UHFFFAOYSA-N 429.509 4.242 0 50 IIAA Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ncn(Cc4cccc(Cl)c4)n3)sc21 20616192 SOPDCXPDSYMJGN-UHFFFAOYSA-N 440.838 4.199 0 50 IIAA C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)N[C@H]2CCSc3ccc(F)cc32)c1 248119359 UPQJFCTUIOUPFC-QRWLVFNGSA-N 448.585 4.356 0 50 IIAA C[C@H]1CN(C(=O)C(C)(C)C)C[C@H](C)N1C(=O)c1ccc(SCc2cccnc2)cc1 328592956 GNXQNGCFBFWTFF-ROUUACIJSA-N 425.598 4.481 0 50 IIAA C[C@@H](NC(=O)NCc1nc(-c2cccs2)n[nH]1)c1ccc(OCc2cccnc2)cc1 1875256940 DYKYXGZFMKWXFY-OAHLLOKOSA-N 434.525 4.068 0 50 IIAA Cc1nc([C@H]2CCCN(C)C2)sc1C(=O)N[C@H](CN1CCCCC1)c1ccccc1 2325880055 SGQTUHOWICQFSZ-LEWJYISDSA-N 426.630 4.218 0 50 IIAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3cccnc3)ccc2Cl)cc1C 1056914 IFDVHUMRHDYYFW-UHFFFAOYSA-N 429.929 4.083 0 50 IIAA O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1ccc(OCc2ccccc2)cc1 1066316 YBIZJEWUFRLYJU-UHFFFAOYSA-N 447.560 4.229 0 50 IIAA COc1cc(Br)c(C[C@H]2c3cc(OC)c(OC)cc3CCN2C)cc1OC 8664612 LGEHGMJWQAKLLI-KRWDZBQOSA-N 436.346 4.255 0 50 IIAA biogenic,in-vitro C[C@@H](Cc1ccc2c(c1)OCO2)CN1CCC(n2nccc2NC(=O)C(C)(C)C)CC1 11753693 RKJATSWOUJZPHN-KRWDZBQOSA-N 426.561 4.112 0 50 IIAA CC(=O)N(CCc1ccc(F)cc1)Cc1cc2cccc(C)c2nc1N1CCC[C@@H](O)C1 12037503 SDXNMEULEBSHHC-XMMPIXPASA-N 435.543 4.235 0 50 IIAA O=C(NC[C@@H]1Cc2cc(F)cc(-c3cncnc3)c2O1)C1(c2ccc(Cl)cc2)CCC1 12281424 MXBLQLIYPCAKQI-FQEVSTJZSA-N 437.902 4.478 0 50 IIAA COCCNC(=O)c1ccc(OC)cc1OC1CCN(CC[C@@H](C)c2ccc(C)o2)CC1 12300613 WHJGOUDAZZXEBO-GOSISDBHSA-N 444.572 4.010 0 50 IIAA O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 12428508 DFHQTAJVVFIBOG-UHFFFAOYSA-N 429.413 4.269 0 50 IIAA COc1ccc(CN2CCC3(CC2)C(=O)N(Cc2ccc4ccccc4c2)C(=O)N3C)cc1 14534249 WUWPDHXOIZIFSM-UHFFFAOYSA-N 443.547 4.277 0 50 IIAA CC1(C)[C@H]2CC=C(CN3CCC4(CC3)C[C@H]4C(=O)Nc3cccc(N4CCNC4=O)c3)[C@@H]1C2 14881773 ISOPNNSQBCFCJT-VJBMBRPKSA-N 448.611 4.249 0 50 IIAA CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)c(C)c2)c(Cl)cc1O 16361300 YIGVSOQCUAQTEN-FQEVSTJZSA-N 429.904 4.328 0 50 IIAA CC(C)OCCCn1cnc2sc3c(c2c1=O)CC[C@@H](NCCc1cccc(F)c1)C3 19222576 GJVFNLIKJYMFLH-LJQANCHMSA-N 443.588 4.102 0 50 IIAA Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cc2)cc1Cl 239235355 VVIVOIAXYNYCOM-OVMLJTRSSA-N 432.907 4.458 0 50 IIAA CCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N[C@H](C)[C@H]3CCOC3)c2)cc1 241653388 PURPTRJYBCDXQZ-QUCCMNQESA-N 444.597 4.293 0 50 IIAA CCOc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(I)cc1 408554096 BOMWKOXXACDMRO-UHFFFAOYSA-N 437.686 4.144 0 50 IIAA O=C(c1cncc(NC2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)n1)N1CCCC1 1704298608 JSAIRNPVNLUFMQ-UHFFFAOYSA-N 441.579 4.456 0 50 IIAA O=C(NCc1cccnc1)c1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1 653938 AJGZGKVJMLOYMH-UHFFFAOYSA-N 437.834 4.455 0 50 IIAA COC(=O)c1ccccc1N[C@H](NC(=O)c1ccc(OC)cc1)C(Cl)(Cl)Cl 872943 HYPFLPIGMFAJMS-QGZVFWFLSA-N 431.703 4.020 0 50 IIAA CN(CC(=O)NCc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc2ccccc2c1 1112787 PYAHZUNCGVAKHO-UHFFFAOYSA-N 437.348 4.084 0 50 IIAA O=C(NC[C@@H]1CCCO1)c1nn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc2c1Cl 2987268 CGYRICRMVKXFCP-LBPRGKRZSA-N 442.800 4.116 0 50 IIAA O=C(NCc1cccnc1)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1 11970882 MFPOVLKTDOFGGM-UHFFFAOYSA-N 436.519 4.020 0 50 IIAA Cc1cnc(C)c(-c2cc(F)c3c(c2)C[C@@H](CNC(=O)CCc2c[nH]c4ccccc24)O3)n1 12078855 JCAUICODXARSQU-FQEVSTJZSA-N 444.510 4.433 0 50 IIAA COc1ccc(/C=C/CN(Cc2ccncc2)CC2CCN(C3CCN(C)CC3)CC2)cc1 12307916 GFQWZDSISVRZQU-ONEGZZNKSA-N 448.655 4.412 0 50 IIAA Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C)nc3c(=O)[nH]cnc32)cc1 12462114 MOZIEAFAJGWQGJ-UHFFFAOYSA-N 439.928 4.110 0 50 IIAA biogenic,in-vitro CCn1nc(C)cc1C(=O)N(CC1CCN(Cc2ccccc2C)CC1)C[C@@H]1CCCO1 12762406 MXTADUSKXFMUFR-DEOSSOPVSA-N 438.616 4.053 0 50 IIAA C[C@@H](NC(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1)c1ccncn1 14978976 LCZODDUEERLERA-HXUWFJFHSA-N 430.552 4.054 0 50 IIAA COc1cc2cc(CNCCc3cnn(C)c3)c(OCc3ccc(C)cc3)nc2cc1OC 14983458 ILJKGAYPBHVNSS-UHFFFAOYSA-N 446.551 4.205 0 50 IIAA CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1Sc1ccccc1)c1ccccc1 16425090 BZTVGLYTXDAORW-UHFFFAOYSA-N 441.578 4.089 0 50 IIAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N(C)Cc1cnn(C)c1 17096107 DJZBSOGMOMWUIF-UHFFFAOYSA-N 428.583 4.078 0 50 IIAA O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Cl)c(Cl)c1)N1CCCN1[C@H]2c1ccc(Cl)cc1 19171409 KAKFADBDXSIQQW-BZSNNMDCSA-N 436.726 4.182 0 50 IIAA CCN(CC)C(=O)[C@@H]1C[C@@H](NCc2c(OC)ccc3ccccc23)CN1Cc1ccccc1 32580878 HUYYZYBJJCTCJO-BVAGGSTKSA-N 445.607 4.450 0 50 IIAA O=C(Oc1ccc(Br)cc1)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 100918132 TWNZNTLBZFMBAY-LSOMNZGLSA-N 440.293 4.204 0 50 IIAA Cc1ccccc1N1CCN(C(=O)c2cc3n(n2)C[C@H](c2ccc(Cl)cc2)OC3)CC1 169759596 GIMXIESIKUSMDK-HSZRJFAPSA-N 436.943 4.079 0 50 IIAA Cc1cc(C(=O)N2CCC(OC3CCOCC3)CC2)c2ccc(Br)cc2n1 170635216 SXHNEEYETZNDKF-UHFFFAOYSA-N 433.346 4.106 0 50 IIAA CCCCCCN1C(=O)NC(=O)[C@@]2(Cc3cc4cc(C)ccc4nc3N3CCCC[C@H]32)C1=O 208133535 AXSNGHAVDXRFPZ-LVXARBLLSA-N 448.567 4.103 0 50 IIAA COC(=O)C[C@](C)(NCC(=O)Nc1cc(Cl)c(Cl)cc1Cl)c1ccccn1 225423356 JABVBOCFFJWFKW-SFHVURJKSA-N 430.719 4.048 0 50 IIAA CN(Cc1ccccc1)[C@H]1CCN(C(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)C1 742789666 CAPKQUXXCPBUJD-AHWVRZQESA-N 440.543 4.487 0 50 IIAA Cc1cc(=O)c(O)c(-c2[nH]c(-c3cn(CC(=O)O)c4ccccc34)nc2-c2ccccc2)o1 1848442697 GEWZBWRARQWERX-UHFFFAOYSA-N 441.443 4.417 0 50 IIAA CC(C)N(C)Cc1ccc(O[C@@H]2CCN(Cc3c(F)c(F)c(F)c(F)c3F)C2)nc1 1875268228 SCOOPXOWTHBJQS-CQSZACIVSA-N 429.433 4.271 0 50 IIAA C[C@@H](Cc1cncc2ccccc12)C(=O)N[C@H](C(=O)O)c1csc(Br)c1 2325877402 QHWSHHOPGAJAPM-GTNSWQLSSA-N 433.327 4.180 0 50 IIAA Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2ccncc2)cc1 1088257 NWMSZHBYYFRPHV-UHFFFAOYSA-N 445.504 4.097 0 50 IIAA Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccc3Cl)cc2)cc1 1111629 RTDDBDFTHWPDGC-UHFFFAOYSA-N 428.941 4.404 0 50 IIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)c2ccccc2)cc1 1172433 BYIPCMNDNBOYGT-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA COC(=O)c1ccccc1NC(=O)Nc1cc(C(=O)OC(C)C)cc(C(=O)OC(C)C)c1 2859095 ZMDJFSOIIBBUHC-UHFFFAOYSA-N 442.468 4.248 0 50 IIAA CCOc1cccc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)C(C)C)[C@@H]3OC)c1 12194976 RARFPHWWSCGTGD-RPBOFIJWSA-N 436.596 4.461 0 50 IIAA COc1cc(CNCCCc2ccccc2)ccc1OC[C@@H](O)CN1CCCCCC1 12577153 GPKRNZKWXSMVLT-DEOSSOPVSA-N 426.601 4.033 0 50 IIAA O=C(CCN1Cc2ccccc2O[C@H](c2ccccc2F)C1)NCc1ccc2c(c1)OCO2 14983551 QWNYPBWALUMYMN-VWLOTQADSA-N 448.494 4.197 0 50 IIAA CCOc1cc(/C=C2\SC(=N)NC2=O)ccc1OCCOCCOc1ccccc1C 15800446 IEPIGDUSGOGUAY-QNGOZBTKSA-N 442.537 4.007 0 50 IIAA Fc1cccc(Cl)c1Cn1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)n1 19639619 OALBWJGARSIHKI-UHFFFAOYSA-N 443.979 4.239 0 50 IIAA CC[C@@H](C(=O)N(C)Cc1nn(C)c(Cl)c1Cl)n1nc(C(F)(F)F)c2c1CCC2 20607700 UOIQVHRMRLOCSI-NSHDSACASA-N 438.281 4.041 0 50 IIAA CN(C)c1nc(Cl)c(CN(CC2CCN(C3CCCC3)CC2)C[C@@H]2CCCO2)s1 95508970 MMTZJONWYUQFGN-IBGZPJMESA-N 441.085 4.498 0 50 IIAA C[Si](C)(C)N([Sn]N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C 170154045 WLNIUEYAQZRJFS-UHFFFAOYSA-N 439.489 4.464 0 50 IIAA COCCN(C(=O)[C@@H](O)[C@@H](C)NCC1CCCCC1)[C@@H](C)c1cccc(C(F)(F)F)c1 1875316239 CVRXZNQPSWVCGR-WWMYMODYSA-N 444.538 4.161 0 50 IIAA N[C@@H]1CCCc2ccc(-c3nc(Cc4cccc(F)c4I)no3)cc21 2325822034 XTLBVRQETITQNW-MRXNPFEDSA-N 449.267 4.407 0 50 IIAA O=C(NC1CC1)c1ccc(CN(Cc2ccco2)C(=O)c2ccc(-c3cn[nH]c3)cc2)cc1 2325839796 FNIQZGNWFQZWHJ-UHFFFAOYSA-N 440.503 4.405 0 50 IIAA CSc1ccc(C(=O)N2CCC([S@](C)(=O)=NC(=O)c3ccoc3C(C)C)CC2)o1 2332238480 AQZBWLGGEXCGRD-LJAQVGFWSA-N 438.571 4.261 0 50 IIAA Cc1c(O)nc(SCC(=O)Nc2ccc(Cl)cc2Cl)n(-c2ccccc2)c1=O 979693 RUQBYDGUQHKDJB-UHFFFAOYSA-N 436.320 4.284 0 50 IIAA CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)[C@@H](c3ccc(C)cc3)C2)cc1 1077231 UYWMFQODBBRWCW-OAQYLSRUSA-N 437.521 4.341 0 50 IIAA CCOC(=O)c1cc(NC(=O)c2ccc(F)cc2)c(=O)n2c1oc1ccc(Cl)cc12 8590500 KDALQOJBDUISRL-UHFFFAOYSA-N 428.803 4.267 0 50 IIAA CC1(C)CC(NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)O)CC(C)(C)N1 8926483 VEIUFOGBXIUEAX-BWWMBTDCSA-N 432.564 4.020 0 50 IIAA CCOc1ccc(CN2CCC(n3nccc3NC(=O)[C@H](OC)c3ccccc3)CC2)cc1 11816563 FZHOTNKZLXDMNJ-RUZDIDTESA-N 448.567 4.445 0 50 IIAA Cc1cccc(CNC(=O)[C@H]2CC23CCN(Cc2cnc(-c4ccccc4)s2)CC3)n1 11840818 LVVBEEGTBWBDSB-JOCHJYFZSA-N 432.593 4.432 0 50 IIAA O=C(CC[C@]1(Cc2cccc3ccccc23)CCC(=O)N1)NC[C@@H]1OCCc2ccccc21 11965723 QCXBMFQFPLBOQA-LBNVMWSVSA-N 442.559 4.242 0 50 IIAA COc1ccc(CC(=O)NC[C@@H]2CCCN(Cc3ccc(OC(F)(F)F)cc3)C2)cc1 12076726 WNDGJTCMVNFWDI-IBGZPJMESA-N 436.474 4.165 0 50 IIAA CC[C@@H](NC(=O)c1cn(CC(C)C)cc(C(=O)N2CCCCCC2)c1=O)c1cccs1 12217426 OEVJONRYEJMPTI-HXUWFJFHSA-N 443.613 4.463 0 50 IIAA CSc1ccc(-c2ccc3c(c2)C[C@H](CNC(=O)[C@H](CC(C)C)NC(C)=O)O3)cc1 12245560 ASOYHVCVNKOIBY-IRLDBZIGSA-N 426.582 4.046 0 50 IIAA CC(C)Cn1nc(C(=O)NC2CCCC2)c2c1CCN(Cc1cn(C)c3ccccc13)C2 14535952 JMLSEFLQFKNBDU-UHFFFAOYSA-N 433.600 4.262 0 50 IIAA CC[C@@H](Oc1ccccc1F)C(=O)Nc1ccn([C@@H]2CCN(C(=O)OC(C)(C)C)C2)n1 170611538 VGGUARSXOYETDA-NVXWUHKLSA-N 432.496 4.000 0 50 IIAA CN1C(=O)N=C(O)[C@]2(Cc3cc4ccccc4nc3N3[C@H]4CC(C)(C)C[C@@](C)(C4)[C@H]32)C1=O 248339346 STYLTALLJCVUIA-BDBYQYBLSA-N 432.524 4.099 0 50 IIAA biogenic O=c1[nH]c2cc(Cl)c(S(=O)(=O)Nc3ccc(OC4CCCC4)c(F)c3)cc2o1 438778750 RWNGHVSMDFQRJD-UHFFFAOYSA-N 426.853 4.036 0 50 IIAA Cc1nnnn1/C(=C\c1cccc(F)c1)C(=O)OCc1csc(Nc2ccccc2)n1 818194331 FTKZGEPOTWFAFI-ODLFYWEKSA-N 436.472 4.062 0 50 IIAA O=C(N[C@H]1COc2c(F)cc(F)cc2C1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 1337441074 FBWJLQJZRPUBJR-DENIHFKCSA-N 435.426 4.153 0 50 IIAA CC(=O)N(C)Cc1cccc(NC(=O)[C@@H](CNC(=O)OC(C)(C)C)c2ccc(F)cc2)c1 1875261575 WLHQTIPIRULAGA-NRFANRHFSA-N 443.519 4.051 0 50 IIAA CC(C)(C)OC1CC(NC(=O)C23CCC(C(=O)NC4CC(OC(C)(C)C)C4)(CC2)CC3)C1 2325750096 DUIVVJYVPRUGAS-UHFFFAOYSA-N 448.648 4.252 0 50 IIAA C[C@@H](COCC(F)(F)F)NC(=O)c1cccnc1N1CCc2cc3c(cc2C1)CCCC3 2325825170 HGJYLGQWEYYTCQ-INIZCTEOSA-N 447.501 4.220 0 50 IIAA C[C@@H](CC(=O)Nc1sc2c(c1C(=O)O)CC[C@@H](C)C2)n1cc(Br)cn1 2325841320 OHPXALFRJIVXFO-ZJUUUORDSA-N 426.336 4.120 0 50 IIAA C=CC(=O)N(C)c1ccc(C(=O)N(C)[C@H]2CCOc3ccc(Br)cc32)cc1 2325889724 MTTVOYJBGLRXMU-SFHVURJKSA-N 429.314 4.194 0 50 IIAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(-c2cccc(Br)c2)o1 623705 VWEAHKJYPOLVQW-UHFFFAOYSA-N 446.297 4.290 0 50 IIAA COC(=O)c1c(NC(=O)c2ccoc2C)sc(C(=O)Nc2ccc(OC)cc2)c1C 685840 LATUDVUHBWCZBO-UHFFFAOYSA-N 428.466 4.258 0 50 IIAA CCC(=O)c1ccc(OC(=O)c2cc3cc(Br)cc(OC)c3oc2=O)cc1 1109801 KKELQKHHKRKYHZ-UHFFFAOYSA-N 431.238 4.376 0 50 IIAA CCOc1ccc2nc(S[C@@H]3CC(=O)N(c4ccc(OC)cc4OC)C3=O)sc2c1 1186690 PJOGMVUREHRULP-GOSISDBHSA-N 444.534 4.136 0 50 IIAA CCOC(=O)[C@]1(CCc2ccccc2)CCCN(C(=O)c2ccc(-n3ccnc3)cc2)C1 11819476 IZMQXPGMWIAQGI-SANMLTNESA-N 431.536 4.291 0 50 IIAA COc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3ccccc3OC)C2)c(OC)c1 11841947 UGLQHBPBGUJBJY-LJQANCHMSA-N 426.557 4.021 0 50 IIAA COc1cccc(CC2=NO[C@H](C(=O)N3CCC(Sc4ccc(F)cc4)CC3)C2)c1 12198987 UPVJZNDVUJTHRG-QFIPXVFZSA-N 428.529 4.305 0 50 IIAA CCCCn1nc(C)c2c(C(=O)Nc3sc4c(c3C(=O)OC)CCC4)cc(C)nc21 13961162 XJTWEIQTUXOBGX-UHFFFAOYSA-N 426.542 4.437 0 50 IIAA O=C(c1cn[nH]c1)N1CCc2c(cc(-c3cccc4ccsc34)c(=O)n2CC2CC2)C1 14537723 HQFLJVXJXOGPPS-UHFFFAOYSA-N 430.533 4.062 0 50 IIAA CC(=O)O[C@H]1C[C@@H]2[C@H]3C[C@@H](OC(C)=O)C[C@@]3(C)CC[C@H]2[C@@]2(C)CC[C@@H](OC(C)=O)C[C@H]12 39941913 VNILAENJJRBBKT-GOKMBTTKSA-N 434.573 4.434 0 50 IIAA COc1cc(CN(C)Cc2nc(C)cs2)ccc1OC[C@@H](O)CN(C)C1CCCCC1 55131871 LYHVPHNXZGRYRQ-NRFANRHFSA-N 447.645 4.096 0 50 IIAA CCc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cccc(OC)c3)C2=O)cc1 137336300 ZOJIDIFKCOZITF-KMDXXIMOSA-N 428.488 4.309 0 50 IIAA COc1cccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(SC)cc3)C2=O)c1 138935168 GWDKFFDTNYDZTC-RJGXRXQPSA-N 446.528 4.468 0 50 IIAA CCOCCOCCN(C)C(=O)c1cnn(-c2ccc(Cl)cc2Cl)c1C1CC1 170605656 IOCHUHKLTCJFGI-UHFFFAOYSA-N 426.344 4.182 0 50 IIAA C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)N[C@H]2CCSc3ccccc32)c1 248076061 HLQAYICDVSFFDD-UZLBHIALSA-N 430.595 4.217 0 50 IIAA O=C1CC[C@@](CCC(=O)N2CCCC[C@@H]2c2cccnc2)(Cc2ccc(Cl)cc2)N1 299777423 DNPAPCDGSXFBRT-ZJSXRUAMSA-N 425.960 4.460 0 50 IIAA Cc1c(C(=O)Nc2ccc(-n3nccn3)cc2C(F)(F)F)nnn1-c1ccccc1Cl 728814308 ZIAXGRGEOSMKLW-UHFFFAOYSA-N 447.808 4.081 0 50 IIAA Cc1cc(Br)ccc1N1C[C@H](C(=O)N(C)Cc2ccc(Cl)cc2)CC1=O 1875317737 BXHHVJMYPHMHSU-OAHLLOKOSA-N 435.749 4.422 0 50 IIAA CCOc1cc(C(=O)OC)ccc1NC(=O)N[C@H](C)c1nnc(-c2ccccc2F)s1 1875337186 PVTILLBCQHJLTL-GFCCVEGCSA-N 444.488 4.412 0 50 IIAA O=C(O)[C@@H]1CN(C(=O)Cc2c(Cl)cccc2Br)C[C@H]1Cc1ccccc1 2325816928 SVJIUPHHYNFGOS-GDBMZVCRSA-N 436.733 4.047 0 50 IIAA O=C(N[C@H](CNC(=O)c1ccc(CC2CC2)s1)C1CCCC1)c1cncc(Cl)c1 2325853669 YMNWUKWHMMPTNK-LJQANCHMSA-N 431.989 4.468 0 50 IIAA CCOc1ccc(Br)cc1[C@H]1CC(=O)Nc2cc(OC)c(OC)c(OC)c21 1069359 PRKWRUVEZKJEID-CYBMUJFWSA-N 436.302 4.348 0 50 IIAA CCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 2668299 XPWROSDGRUUWAY-UHFFFAOYSA-N 431.539 4.375 0 50 IIAA CC(C)(C)C(=O)N[C@H](NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl 3091953 RVZDGBGXEWQDGQ-CYBMUJFWSA-N 433.792 4.380 0 50 IIAA O=C(N[C@@H](Cc1ccc(OC(=O)OCc2ccccc2)cc1)C(=O)O)OCc1ccccc1 4974461 BFBGTMUCHUBFCZ-QFIPXVFZSA-N 449.459 4.324 0 50 IIAA O=C1C[C@@H](N2CCC(c3nc4ccccc4[nH]3)CC2)C(=O)N1c1ccc(C(F)(F)F)cc1 8892239 SOAVQXHGWHDQAZ-LJQANCHMSA-N 442.441 4.093 0 50 IIAA Cc1nn(C)c(C)c1CCC(=O)N1CCC[C@@H](C(=O)c2ccc3c4c(cccc24)CC3)C1 11770430 PZWNBPVXARTGGI-OAQYLSRUSA-N 429.564 4.343 0 50 IIAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)c2ccc3nccnc3c2)CC1 11879712 CFFDUXHYHBQNBJ-UHFFFAOYSA-N 437.927 4.311 0 50 IIAA Cc1nccn1-c1ccc(NC(=O)[C@@H]2CCCN(Cc3nc4ccc(F)cc4[nH]3)C2)cc1 12300317 VLVTZNAPYXPVSM-QGZVFWFLSA-N 432.503 4.047 0 50 IIAA O=C(NCc1ccccc1OC(F)(F)F)c1cc(COc2c(F)cccc2F)on1 12595657 ZMSJAEOLNSXZFH-UHFFFAOYSA-N 428.313 4.360 0 50 IIAA COC(=O)c1c(NC(=O)C2CCC2)c2cc(NC(C)C)cnc2n1CCc1ccccn1 14543384 LMHMETDUQWIUFU-UHFFFAOYSA-N 435.528 4.020 0 50 IIAA Cc1ccccc1-c1cn[nH]c1[C@@H]1CCCN(C(=O)c2ccc(N3CCOCC3)cc2)C1 14998890 ZNUGYTWKBXSUMM-OAQYLSRUSA-N 430.552 4.242 0 50 IIAA CCn1cc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cn1 20602490 RXNHZQVRLXGPEK-UHFFFAOYSA-N 434.359 4.057 0 50 IIAA COc1ccc(C(=O)[C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(OC)c(OC)c4)=NN23)cc1 25583617 GPDGTDNZWKLQIW-RLWLMLJZSA-N 444.487 4.465 0 50 IIAA CCc1sc(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)c(C(=O)OC)c1-c1ccccc1 239338940 LLPKLFXKTDYZCP-DFEHZGFQSA-N 425.506 4.226 0 50 IIAA C[C@@H]1CCc2c(sc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)c2C(=O)NC2CCCC2)C1 239412339 SOLLDPBTSPAZCM-VNQPRFMTSA-N 432.586 4.375 0 50 IIAA CCOC(=O)c1cc(C(F)(F)F)sc1NS(=O)(=O)Cc1ccccc1COC 328594033 JSYCEUQDBNSSFF-UHFFFAOYSA-N 437.461 4.032 0 50 IIAA COc1ccc(CCn2c(=S)nc(O)c3ccc(-c4ccccc4O)nc32)cc1OC 1848442726 HEAFHVPBHKHYCH-UHFFFAOYSA-N 435.505 4.499 0 50 IIAA O=S(=O)(NC1(Cc2ccc(Cl)cc2Cl)CCC1)c1ccc(-n2ccnn2)cc1 2325820410 UIFXOPFOEHQNCJ-UHFFFAOYSA-N 437.352 4.018 0 50 IIAA Cc1ccccc1C(=O)N[C@H](NC(=S)Nc1ccccc1O)C(Cl)(Cl)Cl 1446569 AQSFQFLWMWLVMT-OAHLLOKOSA-N 432.760 4.113 0 50 IIAA CC(=O)Nc1cccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2C)c1 2835516 HZOSBBPYIQIJOY-UHFFFAOYSA-N 429.933 4.133 0 50 IIAA COc1ccc(Cn2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c3cc(F)ccc32)cc1 8603872 DBVRKKLFWOLJAM-UHFFFAOYSA-N 437.492 4.339 0 50 IIAA CC(C)CCOC[C@@H]1C[C@]2(C[C@@](C)(c3csc(Nc4ccccc4)n3)OC2=O)C(=O)O1 9067263 OJATVTJDPVKGII-RTFZILSDSA-N 444.553 4.413 0 50 IIAA biogenic CC(=O)c1ccc(N2CCN([C@H]3CCC(=O)N(Cc4cccc(Cl)c4)CC3)CC2)cc1 11790324 HNCLOIBCIONQMK-DEOSSOPVSA-N 439.987 4.246 0 50 IIAA O=C(NC[C@H](c1ccc(F)cc1)N1CCCCC1)c1cn(Cc2ccc(Cl)cc2)nn1 12057740 AXZSQEPUJYOBBA-JOCHJYFZSA-N 441.938 4.076 0 50 IIAA O=S(=O)(Nc1ccc(N2CCC(NC3Cc4ccccc4C3)CC2)cc1)c1ccccc1 12151624 BIPXTSWTVRBPPA-UHFFFAOYSA-N 447.604 4.213 0 50 IIAA CCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2cc(C(C)C)nn2CC)C1 12750353 CXGUKIRFOBMBSW-DEOSSOPVSA-N 447.526 4.333 0 50 IIAA CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(C[C@@H](C)c1ccccc1)CC2 14531799 RQSBQEFMOLRYJJ-OAQYLSRUSA-N 434.584 4.140 0 50 IIAA CCCNc1cnc2c(c1)c(NC(=O)c1cccnc1)c(C(=O)OC)n2Cc1ccccc1 14743043 KRYNKHUJICQSKD-UHFFFAOYSA-N 443.507 4.340 0 50 IIAA COc1cc(CNCCc2ccc(F)cc2)ccc1OC[C@H](O)CN(C)C1CCCCC1 14965421 FFSIZODKUFCCJD-XMMPIXPASA-N 444.591 4.171 0 50 IIAA CCC[C@H](CCOC(=O)Cc1c(CC)noc1CC)OC(=O)Cc1c(CC)noc1CC 170609329 UYKKVAYBJICNQX-MRXNPFEDSA-N 448.560 4.343 0 50 IIAA Cn1c(CN2CCc3ccccc3C2)cc(=O)c(O)c1CN1C[C@@]2(C)C[C@H]1CC(C)(C)C2 205869115 HJEJCUCBSCBGCE-AMGIVPHBSA-N 435.612 4.050 0 50 IIAA biogenic FC(F)(F)c1cc(N2CC[C@H](c3ccccn3)C2)nc(N2CC[C@H](c3ccccn3)C2)n1 798416870 RAMLVFIYKQOIJK-IRXDYDNUSA-N 440.473 4.273 0 50 IIAA COc1ccccc1Oc1cccc(OC)c1NC(=O)c1cc(S(C)(=O)=O)oc1C 1875307289 MSDDBHAIKWYHHX-UHFFFAOYSA-N 431.466 4.053 0 50 IIAA COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2)cc1OC 669594 JDBORLPTSRRHJZ-UHFFFAOYSA-N 434.477 4.034 0 50 IIAA COc1cc(OC)cc(C(=O)Nc2ccc(NC(=O)c3cc(OC)cc(OC)c3)cc2)c1 998636 WZZGBAHPYBTTKH-UHFFFAOYSA-N 436.464 4.226 0 50 IIAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)c1ccc2c(c1)OCCO2 1064642 SUZBKSOQLVVANQ-UHFFFAOYSA-N 446.488 4.096 0 50 IIAA CCOC(=O)COc1ccccc1[C@H]1Nc2ccccc2-c2nnc(SCC)nc2O1 1194220 IOHAJHOLZLUMJM-FQEVSTJZSA-N 438.509 4.096 0 50 IIAA COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc12 2184860 QMOFRJAKNBEYAW-UHFFFAOYSA-N 431.510 4.270 0 50 IIAA Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1 2852638 BGQGCAPDTKEZKE-QFIPXVFZSA-N 449.532 4.057 0 50 IIAA COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(Cl)c3Cl)C2)cc1 2887260 JPVZKLVPWVMGDU-ZDUSSCGKSA-N 443.352 4.041 0 50 IIAA CCOC(=O)c1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(C)(c4ccccc43)[C@@H]2C1=O 2967503 WUUMRXLAYWDUKN-WUIRLBBUSA-N 437.495 4.434 0 50 IIAA Cc1ccc(OCC(=O)N2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)cc1 8680925 IAPQXANGZKUWPO-UHFFFAOYSA-N 438.531 4.333 0 50 IIAA O=C(c1ccc2c(c1)OCO2)N(Cc1cccc(OC[C@H]2CCOC2)c1)Cc1ccccn1 11881889 FRMMKCIGTAFNRI-FQEVSTJZSA-N 446.503 4.068 0 50 IIAA COc1ccc(CN(C[C@H]2CCCO2)C(=O)c2cncs2)cc1OCc1ccco1 12099376 QJCZGIXAUSQRIE-QGZVFWFLSA-N 428.510 4.145 0 50 IIAA Cc1cc(S(=O)(=O)NCc2nc(N3CCCC3)c3cc(Cl)ccc3n2)c(C)s1 12131241 XNTHPFHVKDFCBR-UHFFFAOYSA-N 436.990 4.040 0 50 IIAA O=C(c1cc(-c2ccccc2)n[nH]1)N1CCC(n2c([C@H]3CCCO3)nc3cccnc32)CC1 12218603 DVLKZWDKSILKFL-JOCHJYFZSA-N 442.523 4.150 0 50 IIAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(C(=O)c2cn3ccccc3n2)C1 12317720 IIYOHQMWZKMQQP-INIZCTEOSA-N 440.931 4.267 0 50 IIAA Cc1cc(CNC(=O)c2cc(Cl)ccc2OC2CCN(C3CCCC3)CC2)nn1C 12835223 HGQVISVQUPDPDI-UHFFFAOYSA-N 430.980 4.098 0 50 IIAA O=C(OC[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@@H]12)c1ccccc1 13102319 NUFDHWUEKBIADG-IUHILOBXSA-N 444.524 4.089 0 50 IIAA biogenic CC(=O)NCC[C@@H]1CCCCN1C(=O)CCc1nnc(-c2ccc(-c3ccccc3)cc2)o1 14950427 HFBDTLWAQZZWIY-QHCPKHFHSA-N 446.551 4.244 0 50 IIAA CC(=O)O[C@H]1C[C@H]2[C@@H]3C[C@@H](OC(C)=O)C[C@@]3(C)CC[C@H]2[C@@]2(C)CC[C@@H](OC(C)=O)C[C@H]12 39941912 VNILAENJJRBBKT-TUEGAKKQSA-N 434.573 4.434 0 50 IIAA C[C@]1(F)C(=O)O[C@H](COC(=O)c2ccc(Cl)cc2)[C@H]1OC(=O)c1ccc(Cl)cc1 71974179 CTNZBYHJBWVNHD-JXXFODFXSA-N 441.238 4.029 0 50 IIAA in-vitro CCOc1ccccc1C(=O)N1CCC[C@@H]1C(=O)OCc1ncc(-c2ccc(F)cc2)o1 225504271 RNCAMULLHUFXIX-LJQANCHMSA-N 438.455 4.227 0 50 IIAA C[C@@H]1CCC=C2[C@H]3C=C[C@]21[C@H](S(=O)(=O)c1ccccc1)[C@H]3S(=O)(=O)c1ccccc1 257358461 UQOAXBMZAMXLTI-CKGMVJMISA-N 440.586 4.214 0 50 IIAA O=C(c1ccc(S(=O)(=O)Nc2nccs2)cc1)N(Cc1ccccc1)CC1CCC1 476438147 STYDUDDGTMBURN-UHFFFAOYSA-N 441.578 4.386 0 50 IIAA C=CC(=O)Nc1cc(NC(=O)c2nnn(Cc3ccc(C(F)(F)F)cc3)c2C)ccc1F 787414695 QCTCPMSXGGMWPG-UHFFFAOYSA-N 447.392 4.170 0 50 IIAA COc1cc([C@@H]2CC(=O)c3cc4c5c(c(=O)oc4c(C)c3O2)CCC5)cc(OC)c1OC 888088347 OXSDCQFYLGJIEJ-IBGZPJMESA-N 436.460 4.322 0 50 IIAA Cc1cc(COc2ccccc2)oc1C(=O)N[C@H]1C[C@H]2CO[C@@H](c3ccccc3)CN2C1 1857730534 QZVQMYLBUMTHTI-AWRGLXIESA-N 432.520 4.111 0 50 IIAA C[C@H](CC(=O)Nc1cccc(N2CCCC2)c1)NC(=O)Cn1c(C2CC2)nc2ccccc21 1875252747 ULCBXQKFGATKCR-GOSISDBHSA-N 445.567 4.047 0 50 IIAA O=C(NC[C@H]1CCCN(c2ncccn2)C1)N(Cc1ccccc1F)[C@@H]1C[C@H]2CC[C@H]1C2 1875255765 BXZKWPGOTSFXLD-FAKFISEUSA-N 437.563 4.233 0 50 IIAA O=C(NC[C@H]1CCC[C@@H](O)C1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1 1875328847 OKZZCGIFVFVRRX-QSASZGCTSA-N 434.580 4.280 0 50 IIAA COc1ccc(-c2cc(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)n[nH]2)cc1OC 2325822950 XYQVHZLXSSDOPJ-UHFFFAOYSA-N 441.915 4.431 0 50 IIAA CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1 675267 BFSVKEZLCYNZPE-UHFFFAOYSA-N 436.533 4.018 0 50 IIAA CCOC(=O)c1c(NC(=S)NC(=O)COc2ccccc2C)sc2c1CCCC2 678404 QLRCNSZDWZHSMF-UHFFFAOYSA-N 432.567 4.004 0 50 IIAA O=C(CCC1CCN(Cc2ccc(F)c(F)c2)CC1)N[C@H]1CCN(Cc2ccccc2)C1 11753662 OESRUJLMKWAEAV-QHCPKHFHSA-N 441.566 4.348 0 50 IIAA CN1CCC(N(C)C(=O)CC[C@@H]2CCCN(Cc3cccc(C(F)(F)F)c3)C2)CC1 11840749 WEPHZDNHTGOFBH-SFHVURJKSA-N 425.539 4.250 0 50 IIAA COc1ccc(C(=O)[C@H]2CCCN(C(=O)COc3ccc(Cl)cc3C)C2)cc1OC 12000055 YSPDEWQBTFUJFI-KRWDZBQOSA-N 431.916 4.166 0 50 IIAA O=C(CCC1CCN(c2ncccc2Cl)CC1)N[C@@H]1CCN(Cc2ccccc2)C1 12056524 BFLXJOWMIUWVGI-OAQYLSRUSA-N 426.992 4.122 0 50 IIAA COC[C@@H](C)Nc1cnc2c(c1)c(NC(=O)c1ccco1)c(C(=O)OC)n2CCC(C)C 14744931 PTPFRJNSJWMBDA-OAHLLOKOSA-N 442.516 4.161 0 50 IIAA CC(=O)Nc1ccc(CN2CCC[C@H](c3nnc(SCc4ccccc4)n3C)C2)cc1 14991634 ZUNQWYHCYUKWEA-NRFANRHFSA-N 435.597 4.445 0 50 IIAA CN1CCN(CC(=O)N2CCn3c4c(c5cc(C6CCCCC6)ccc53)CCC[C@@H]42)CC1 19316049 HUSWUBDMYRAXRD-VWLOTQADSA-N 434.628 4.156 0 50 IIAA COC(=O)c1ccc(N2CCN(Cc3nc(-c4ccccc4Cl)oc3C)CC2)cc1 20996276 ORWHQSTVESSJQP-UHFFFAOYSA-N 425.916 4.412 0 50 IIAA O=C(c1cccs1)N1CCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1 23340571 LKPLBBZYKIULJV-UHFFFAOYSA-N 444.560 4.269 0 50 IIAA COc1cccc2c1ccn2CCC(=O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@H]21 230277764 ACPVXEYCFGHXGP-HKTPZVOJSA-N 433.596 4.462 0 50 IIAA CCCCc1cc(=O)oc2cc(OCC(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)c(Cl)cc12 245239087 FDQZIAJMTCXURQ-SHTZXODSSA-N 449.931 4.175 0 50 IIAA biogenic CN(C(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(F)(F)F)c1ccc(-c2ccccc2)nn1 252515180 HTXWGUPEFBIFNJ-WOJBJXKFSA-N 440.469 4.417 0 50 IIAA Cc1c(C(=O)NC2(c3cccc(C(F)(F)F)c3)CCCCC2)cnn1-c1ccc(O)nn1 461359111 JONZZNXVQVBVGU-UHFFFAOYSA-N 445.445 4.285 0 50 IIAA O=S(=O)(c1ccc(-c2cc(C(F)(F)F)n[nH]2)o1)N1CCCC[C@H]1c1nccs1 1506405087 UVKSWQAVXIFCKU-NSHDSACASA-N 432.449 4.061 0 50 IIAA CCC[C@@H](NC(=O)NCc1ccc(F)cc1)C(=O)Nc1cccc(-c2ccc(O)nc2)c1 2325854070 NEQRAHIAKOUDKB-OAQYLSRUSA-N 436.487 4.200 0 50 IIAA Cc1noc(C)c1[C@H](C)CC(=O)N=[S@](C)(=O)C1CCN(c2nc3ccccc3o2)CC1 2332239027 UHDUCOKXHCNYPJ-JKGBWWFKSA-N 444.557 4.220 0 50 IIAA COc1cccc(NC(=S)NC(=O)COc2ccc(Br)cc2Cl)c1 676724 XGSPQTSZPOSACO-UHFFFAOYSA-N 429.723 4.003 0 50 IIAA CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc1 1119555 UZGJKNXJEWEBTB-CHWSQXEVSA-N 445.368 4.476 0 50 IIAA CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1cccnc1 2397346 MJOZRSZDQPQEPQ-UHFFFAOYSA-N 432.347 4.162 0 50 IIAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSCc2c(F)cccc2Cl)cc1 2871562 ITXAODZALWPQOB-UHFFFAOYSA-N 444.981 4.382 0 50 IIAA CSc1nnc2c(n1)O[C@H](c1ccc(C(=O)O)cc1)Nc1ccc(Br)cc1-2 8452714 CJEDIWPWYVWGLB-OAHLLOKOSA-N 445.298 4.224 0 50 IIAA O=C(CC[C@]1(Cc2ccc(F)cc2)CCC(=O)N1)NCc1nc(-c2ccccc2)cs1 12100355 FICAKNHSGNLFOS-XMMPIXPASA-N 437.540 4.237 0 50 IIAA CCOc1ccccc1CN1CCC(n2nccc2NC(=O)[C@@H](OC)c2ccccc2)CC1 12297626 FMYNOKRZMWGFLE-VWLOTQADSA-N 448.567 4.445 0 50 IIAA CCOC(=O)[C@@]1(Cc2ccccc2F)CCCN(C(=O)c2cccc(-c3ncc[nH]3)c2)C1 12430160 ZKKUGDRKPMMJGL-RUZDIDTESA-N 435.499 4.244 0 50 IIAA Cc1cnc(C(=O)N(Cc2cccnc2)CC2CCN(Cc3ccccc3C)CC2)cn1 12447859 RTJCNACLXJZGPQ-UHFFFAOYSA-N 429.568 4.043 0 50 IIAA CC(=O)N1CCC(Oc2ccc(Cl)cc2C(=O)NCc2cnc3ccccc3c2)CC1 12448245 WLSCDMBSZKTIQC-UHFFFAOYSA-N 437.927 4.208 0 50 IIAA COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1OC1CCN(C(C)=O)CC1 12710836 OWNAPGNOOGYSOQ-KBMIEXCESA-N 428.573 4.126 0 50 IIAA Nc1nccc(-c2ccc(N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)cc2)n1 20218504 WBLZWZSVFXZTBS-UHFFFAOYSA-N 434.853 4.120 0 50 IIAA CN(C)c1ncc(CN(CC2CCN(Cc3ccccc3F)CC2)C[C@H]2CCCO2)s1 39455272 KAYWDSVHODMJTE-OAQYLSRUSA-N 446.636 4.241 0 50 IIAA CCc1ccc(N2CCN(S(=O)(=O)c3cc(C)c(C)cc3Br)CC2)cc1 225539475 QFFCSWAJIIMYQK-UHFFFAOYSA-N 437.403 4.139 0 50 IIAA CC(C)(C)OC(=O)NC1CCN(CCCC(=O)Nc2ccc3oc(C4CC4)nc3c2)CC1 225581239 FDLFDGQJCWSBIG-UHFFFAOYSA-N 442.560 4.413 0 50 IIAA CC(C)N(Cc1ccc(NC(=O)NC[C@@](C)(O)c2ccco2)cc1)C[C@H]1CCCCO1 230205521 FLAHRBOCEODRJK-ZJSXRUAMSA-N 429.561 4.088 0 50 IIAA CC[C@H](C)n1ncc2c(C(=O)NCCc3nc(-c4ccc(Cl)cc4)n[nH]3)cc(C)nc21 328591586 ZLKGPEYBIRIWEP-AWEZNQCLSA-N 437.935 4.122 0 50 IIAA Cn1c(O)nc2ncc(-c3cccc(C(=O)N4CC[C@@H](C(F)(F)F)C(C)(C)C4)c3)cc21 482028360 ALIWSSZCKCNYBE-QGZVFWFLSA-N 432.446 4.392 0 50 IIAA O=C(Nc1ccc(Nc2ccc(F)cc2)c2ccncc12)c1ccccc1-n1cnnn1 731884098 YJXBQIIOZOWYOA-UHFFFAOYSA-N 425.427 4.346 0 50 IIAA CC(C)n1nc2c(c1NC(=O)C(=O)NC1(Cc3ccc(Cl)cc3Cl)CCC1)CCC2 2325820486 ZSDCREUHLAHDKM-UHFFFAOYSA-N 449.382 4.480 0 50 IIAA C[C@H](C(=O)NC1(CNC(=O)c2cnn3ccccc23)CCC1)[C@@H](C)c1ccc(Cl)cc1 2325827926 UPEQJJFUBZCMQE-SJORKVTESA-N 438.959 4.196 0 50 IIAA CC(=O)c1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2[C@H]3Cc2ccccc2)s1 2356155127 YGCDNRALFDFDLR-DYXWJJEUSA-N 432.545 4.156 0 50 IIAA Cc1ccc(S(=O)(=O)N(C[C@H](O)CN(CC(C)C)CC(C)C)c2ccccc2)cc1 2202275 JRJOKRZHFBCWPQ-HSZRJFAPSA-N 432.630 4.165 0 50 IIAA CCc1ccc(OCC(=O)N[C@H](CC(=O)O)c2ccc(Cl)cc2)c(Br)c1 3626911 MXSHHDLBRORJAB-MRXNPFEDSA-N 440.721 4.376 0 50 IIAA Cc1cccc(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)c1 11999561 GBHFFQZCFUTTQF-QHCPKHFHSA-N 448.563 4.134 0 50 IIAA COc1ccc(CNCc2ccc(C)cc2)cc1OC[C@@H](O)CN1CCCCCCC1 12053534 OOYHVGCWWIIXGE-DEOSSOPVSA-N 426.601 4.299 0 50 IIAA Cc1ccsc1CN(C)Cc1nnc(SCc2ccccn2)n1C[C@@H]1CCCO1 12338248 ZGJAZCYJZWJMDX-SFHVURJKSA-N 429.615 4.146 0 50 IIAA COc1cc(CNC(=O)COc2ccc(-c3ccccc3)cc2CN(C)C)cc(OC)c1 14878990 CCNIBESEHHXVOF-UHFFFAOYSA-N 434.536 4.128 0 50 IIAA COc1ccc(-c2nc(NCc3ccc(F)cc3)n(C(=O)c3ccccc3OC)n2)cc1 16426119 SXEDFOJESITABJ-UHFFFAOYSA-N 432.455 4.402 0 50 IIAA O=C(Oc1ccc(Br)cc1)c1cccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1 17987428 AIWGOEJULZBORK-ROUUACIJSA-N 428.282 4.348 0 50 IIAA CCCCn1c(CN(C)C[C@H]2CCN(C(C)C)C2)cnc1S(=O)(=O)CCCC(C)C 19336754 AOULSADADSVCAY-OAQYLSRUSA-N 440.698 4.055 0 50 IIAA C[C@H](O)c1cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn1C(=O)OC(C)(C)C 95704778 GZCNNOZZDUPMKM-LBPRGKRZSA-N 427.498 4.396 0 50 IIAA Fc1ccc([C@@H]2Cn3nnc(-c4nc(-c5cccc(Br)c5)no4)c3CO2)cc1 169758267 XOLCTQHOGZXGGB-INIZCTEOSA-N 442.248 4.168 0 50 IIAA O=C(O)CCC(=O)N1N=C(c2cccc(Br)c2)C[C@H]1/C=C/c1ccccc1 170618419 UWUFDEJOHKUBSY-QZEKMECESA-N 427.298 4.332 0 50 IIAA Cc1ccc(-c2csc(NC(=O)C(=O)N(C)Cc3ccc(OC(F)F)cc3)n2)s1 170618527 XTSZRBUBUYLGPD-UHFFFAOYSA-N 437.493 4.379 0 50 IIAA C[C@]1(c2ccc(Br)cc2)N=C(SCc2cnn(-c3ccccc3)c2)NC1=O 253400956 GCKXVRUUZOXXLK-HXUWFJFHSA-N 441.354 4.269 0 50 IIAA Cc1nc(-c2ccc(N3CCC[C@H](c4nc(-c5cccc(F)c5)no4)C3)nc2)nc(O)c1C 301410286 OQKZDYTZYBCKSF-SFHVURJKSA-N 446.486 4.434 0 50 IIAA CC(=O)[C@H](Cc1cccc(Cl)c1F)OC(=O)C[C@@H](c1ccccc1)N1CCOC1=O 768678933 OAQQDROGJHEQAK-OALUTQOASA-N 433.863 4.106 0 50 IIAA O=C(NCCc1ccc(N2CCCCC2)cc1)N1CC=C(c2ccc3c(c2)OCCO3)CC1 1875335316 BHSRMKCXOMAENK-UHFFFAOYSA-N 447.579 4.490 0 50 IIAA O=C(c1ccc(SCc2cn3ccccc3n2)cc1)N1CC[C@H](OCc2cccnc2)C1 2325744757 VZQVFIQRHVHQHE-QFIPXVFZSA-N 444.560 4.453 0 50 IIAA CC1(C)CN(C(=O)c2nnn(C3CC3)c2C(F)(F)F)Cc2c(Br)cccc21 2325839892 IDENHJHCXAYPFC-UHFFFAOYSA-N 443.267 4.328 0 50 IIAA CCOc1ccc(N2C(=O)C[C@H](SCC(=O)Nc3cccc(Cl)c3C)C2=O)cc1 1051842 RCCJXMLLTZYPEM-SFHVURJKSA-N 432.929 4.051 0 50 IIAA CC[C@H](Sc1nnc(COc2ccccc2C)n1C)C(=O)Nc1ccc(C(C)=O)cc1 1147822 QVUAHHMYNZYKCO-FQEVSTJZSA-N 438.553 4.415 0 50 IIAA C[C@@H](Oc1ccc(I)cc1)C(=O)NCc1ccc(-n2cccc2)cc1 1426630 AGYXBWRGQVCVRH-OAHLLOKOSA-N 446.288 4.166 0 50 IIAA O=C(CF)N[C@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 2706942 JCCHHXIRSXXUMO-SECBINFHSA-N 427.543 4.062 0 50 IIAA Cc1ccc(C(=O)N2CCC[C@@H](COc3cccc(CN(C)Cc4cnn(C)c4)c3)C2)cc1 11782602 KDKPGNZRKKOQKO-HSZRJFAPSA-N 446.595 4.292 0 50 IIAA CC(C)CCn1cnc2sc3c(c2c1=O)CC[C@@H](NCCc1nc2ccccc2[nH]1)C3 12150848 XIUZNECPIRRAMZ-MRXNPFEDSA-N 435.597 4.070 0 50 IIAA COc1ccc(OC)c(CNC(=O)[C@H]2CC(C(c3ccccc3)c3ccccc3)=NO2)c1 12281065 FHJJKSQCMLEQNX-XMMPIXPASA-N 430.504 4.297 0 50 IIAA O=C(CSc1ccccc1)NCCc1csc(NC(=O)CSc2ccccc2)n1 170615893 YEBPMQWNXYECEE-UHFFFAOYSA-N 443.619 4.325 0 50 IIAA CCCC[Sn](CCCC)(CCCC)OC(=O)CN1C(=O)CCC1=O 196006485 MLYNJLKATVRFJC-UHFFFAOYSA-M 446.176 4.024 0 50 IIAA CCN(CC)C(=O)c1sc(NC(=S)N[C@@H]2CCC[C@H](C)[C@H]2C)c(C(=O)OC)c1C 239287408 CSJUBGQADWBIBN-GZBFAFLISA-N 439.647 4.436 0 50 IIAA COC(=O)c1cn(Cc2cccc(-c3nc(-c4ccccc4)cs3)c2)cc2c(=O)[nH]nc1-2 263588238 QRQOBKUJIZJLIT-UHFFFAOYSA-N 442.500 4.302 0 50 IIAA CC[C@H](C)[C@H](NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)NC1CCCCC1 784741 PWZIXUNKILABAG-KKSFZXQISA-N 425.529 4.125 0 50 IIAA COc1ccc(NC2=C(Cl)C(=O)N(c3ccc(Cl)cc3Cl)C2=O)c(OC)c1 939921 YCFBXKSDKJUXCX-UHFFFAOYSA-N 427.671 4.446 0 50 IIAA COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)Nc2cccc(C(C)=O)c2)cc1 1117954 TYYHXAKCCLFSJA-UHFFFAOYSA-N 439.493 4.343 0 50 IIAA O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 1198513 NTJRWCILUXURHK-UHFFFAOYSA-N 427.551 4.237 0 50 IIAA COc1ccccc1OCc1ccc(C(=O)Nc2ncn(Cc3ccc(Cl)cc3)n2)o1 2796354 VYZVHPVBEZXVJT-UHFFFAOYSA-N 438.871 4.413 0 50 IIAA CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1)c1ccc(OCc2ccccc2)cc1 2871823 LQUBHFAZASWBMZ-UHFFFAOYSA-N 444.940 4.324 0 50 IIAA O=C(O)c1cc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)ccc1Cl 8443177 MNICPKYMSKCYEN-JQBYJRRVSA-N 429.859 4.435 0 50 IIAA CCn1c2ccccc2c2cc(CN3CC[C@@H](N(C)CCc4ccccn4)[C@H](O)C3)ccc21 11667637 HWOFJVLQOJFWGW-VSGBNLITSA-N 442.607 4.319 0 50 IIAA COc1cc(C[C@]2(CCC(=O)NCCc3cccc4ccccc34)CCC(=O)N2)ccc1F 11881297 FACYUGLABMLZEA-MHZLTWQESA-N 448.538 4.318 0 50 IIAA COc1cccc(-c2nn(-c3ccccc3)cc2CN2CCC[C@@H](CN3CCCC3=O)C2)c1 11955776 VNDCFUXOEGBJQM-OAQYLSRUSA-N 444.579 4.382 0 50 IIAA Cc1cccc(-n2cc(CN3CCC(N4CCOCC4)CC3)c(-c3cccc(F)c3)n2)c1 12075502 WYULDPFYTPTKFH-UHFFFAOYSA-N 434.559 4.283 0 50 IIAA COc1ccc(CN(C)Cc2ncccc2C)cc1OC[C@@H](O)CN1CCCCCCC1 12320309 XUXZGMLOBODKDA-QHCPKHFHSA-N 441.616 4.036 0 50 IIAA COc1cc(-c2nc(CN(C)Cc3nc(-c4ccccc4)no3)c(C)o2)cc2c1OCO2 23380435 XILTXSDFLRPPNV-UHFFFAOYSA-N 434.452 4.069 0 50 IIAA COc1ccc(-c2cc(N3CCC[C@@H](NC(=O)c4ccc5ncccc5c4)C3)[nH]n2)cc1 169753683 QQDOLDQWNGOVJU-HXUWFJFHSA-N 427.508 4.032 0 50 IIAA CCOC(=O)c1c(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccccc1 239347302 MRNNTRDTRGGCCM-CWLKWCNXSA-N 425.506 4.362 0 50 IIAA COC(=O)[C@H](C)CN(Cc1ccccc1)C(=O)[C@@H]1C[C@H]1c1cccc(Br)c1 248003484 ONMZWYUHVBXCKD-UIAACRFSSA-N 430.342 4.391 0 50 IIAA Cc1cccc(C(=O)NN2C(=O)[C@@H]3[C@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)c1 252427723 DGIPIXVOSCFGRT-CXSMSNRLSA-N 436.511 4.378 0 50 IIAA O=C(Nc1ccc(-c2ccccc2)nn1)N1CCC[C@H](c2nc(-c3cccc(F)c3)no2)C1 448353008 WFFUUBKIGPXNOU-SFHVURJKSA-N 444.470 4.744 0 50 IIAA Cc1ccc2cccc(C(=O)N3CCC[C@@H](CCNC(=O)c4ccncc4C)CC3)c2n1 1875327427 WGXGPTXWMIJNOM-FQEVSTJZSA-N 430.552 4.309 0 50 IIAA Cc1cc(C(=O)N2CC(N(C)C(=O)[C@@H]3C[C@H]3c3ccc(F)cc3F)C2)cc(C(F)F)c1 2325838946 DHMZWKMFHMXPGB-RBUKOAKNSA-N 434.433 4.297 0 50 IIAA COc1ccc(CNC(=O)CCc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1 667652 GPWBABITJQILJP-UHFFFAOYSA-N 438.549 4.053 0 50 IIAA O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccc(Cl)cc1 991903 YIDQWXWSPRLIJG-UHFFFAOYSA-N 429.881 4.181 0 50 IIAA COc1ccc2oc(=O)c(C(=O)N3CCN(c4cccc(Cl)c4Cl)CC3)cc2c1 1060184 YBQNTMLVJLJVSJ-UHFFFAOYSA-N 433.291 4.071 0 50 IIAA CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(OC)c3OC)N2C1=O 2496352 HONZJKPUWITUTD-DENIHFKCSA-N 433.508 4.264 0 50 IIAA O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ccc(Nc3ccccn3)nn2)CC1 11697511 FPAWLRFCYBXURJ-UHFFFAOYSA-N 436.519 4.245 0 50 IIAA Cc1cc(C)cc(-n2ncc3c2CCC[C@@H]3NC(=O)c2ccccc2N2CCOCC2)c1 11938293 MHASYVFJBABUFP-QHCPKHFHSA-N 430.552 4.133 0 50 IIAA O=C(c1cnc2ccccn2c1=O)N1CCc2c([nH]c3ccccc23)[C@H]1C1CCCCC1 12209512 BWGRCNYZGQKOIJ-XMMPIXPASA-N 426.520 4.496 0 50 IIAA O=C(CSc1nc2ccccc2s1)N1CCN(c2nc3ccccc3s2)CC1 16212558 QNDRIUPTWMFHSG-UHFFFAOYSA-N 426.592 4.347 0 50 IIAA O=C1c2cccc(N3CCN(Cc4ccc(F)cc4)CC3)c2C(=O)N1Cc1ccsc1 64103336 DBHRBWJAUKAGHM-UHFFFAOYSA-N 435.524 4.006 0 50 IIAA O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1[nH]c2ccc(F)cc2c1Cl 170626310 UMBSOPQSCHJUJT-UHFFFAOYSA-N 449.935 4.065 0 50 IIAA O=C(Nc1cccc(C(=O)N2CCN(C3CC3)c3ccc(Cl)cc32)c1)[C@@H]1CCCO1 484332159 QPTPOYVGBZPKIR-NRFANRHFSA-N 425.916 4.087 0 50 IIAA COc1ccc2cc(-c3oc4cc(C)n([C@@H](C)C(=O)O)c(=O)c4c3CC(=O)O)ccc2c1 1857526699 UDZSGKPDTRIBHK-ZDUSSCGKSA-N 435.432 4.004 0 50 IIAA Cc1noc2nc(-c3ccco3)cc(C(=O)N(C)Cc3ccc(Cn4ccnc4)cc3)c12 1875320219 LMDZJNFQRNZIIE-UHFFFAOYSA-N 427.464 4.308 0 50 IIAA O=C(NC1CCCCC1)[C@@H](c1cnccn1)N(Cc1ccccc1)C(=O)c1ccccc1 1875362370 BYUIVUPDJFTDNP-XMMPIXPASA-N 428.536 4.309 0 50 IIAA Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C(=O)O)(c5ccccc54)[C@H]3C2=O)cc1Cl 668125 UJOJTQVCNZSCFM-LMGFAJPXSA-N 443.886 4.284 0 50 IIAA COC(=O)c1c(NC(=O)c2ccc(Cl)c(Cl)c2)sc2c1[C@@H](C(=O)OC)CC2 729940 FZTLYDZZCLQCIU-VIFPVBQESA-N 428.293 4.297 0 50 IIAA CCOc1ccc(N2C(=O)C[C@@H](SCC(=O)Nc3ccc4ccccc4c3)C2=O)cc1 852386 GTWDSUQVFSZLKQ-OAQYLSRUSA-N 434.517 4.242 0 50 IIAA CCOc1ccc(NC(=S)N[C@@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl)cc1 2565295 RZMLXCCBALWXGG-CQSZACIVSA-N 426.797 4.230 0 50 IIAA O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21)c1ccc2c(c1)OCCO2 2840894 SUSLIAJTBWORLZ-VWLOTQADSA-N 449.890 4.119 0 50 IIAA O=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1 5028663 ZPVDKMKHRJFPMC-QHCPKHFHSA-N 447.487 4.158 0 50 IIAA O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccn3)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 6142211 CABXKYXOJAOEDY-VAMGGRTRSA-N 439.393 4.152 0 50 IIAA COc1cc(C[C@@]2(CCC(=O)NCCc3cccc4ccccc34)CCC(=O)N2)ccc1F 11881296 FACYUGLABMLZEA-HHHXNRCGSA-N 448.538 4.318 0 50 IIAA COCCCNc1ncnc2sc(C(=O)NCc3ccccc3C(F)(F)F)c(C)c12 12190905 HNCRQFUCTYCKSH-UHFFFAOYSA-N 438.475 4.397 0 50 IIAA COc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3cc(F)ccc3F)C2)c(OC)c1 12440758 ZCOANTGMPCLEBU-QGZVFWFLSA-N 432.511 4.291 0 50 IIAA COc1ccccc1CCn1cnc2sc3c(c2c1=O)CC[C@@H](N(C)CC(C)C)C3 12452026 VLUIPRZGYFSVRY-GOSISDBHSA-N 425.598 4.154 0 50 IIAA O=C(Cc1cccc(F)c1F)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1 15062509 HUGCQWODQOHOLJ-UHFFFAOYSA-N 427.413 4.370 0 50 IIAA O=C(NCc1cccnc1)c1cc2cc(C3(O)CCN(Cc4ccccc4)CC3)ccc2o1 15068238 AOGKKUCVSRVQDW-UHFFFAOYSA-N 441.531 4.241 0 50 IIAA COc1ccc(NC(=S)N[C@@H](NC(=O)c2ccc(C)cc2)C(Cl)(Cl)Cl)cc1 19799850 ZOKZOQUUBZQUKX-MRXNPFEDSA-N 446.787 4.416 0 50 IIAA O=C(c1cn(C2CCCCC2)nn1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20202193 GPOSZVRDGFTKIN-UHFFFAOYSA-N 429.568 4.331 0 50 IIAA OC1(c2ccc3c(c2)CN(Cc2nccs2)CCO3)CCN(c2ccccc2F)CC1 55309651 RBMMWMZKFBNCCC-UHFFFAOYSA-N 439.556 4.165 0 50 IIAA Cc1ccc([C@H]2C=C(c3ccccc3)Nc3nc(NS(=O)(=O)c4ccccc4)nn32)cc1 100616480 BJUPWIZAUKRLGP-JOCHJYFZSA-N 443.532 4.443 0 50 IIAA C[C@]12CCC(=O)C[C@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](C(=O)COC(=O)CCC(=O)O)CC[C@H]12 253527854 KLRNMIUKAXHHFS-BTRABBCESA-N 432.557 4.192 0 50 IIAA Cc1ccc(C)c(-n2cnc3cc(C(=O)Nc4ccc(F)c(-n5nnnc5C)c4)ccc32)c1 1875335260 YXHDOKBSDASLAL-UHFFFAOYSA-N 441.470 4.318 0 50 IIAA O=C(NC[C@@H](O)Cc1ccccc1)c1c(C(F)(F)F)nn(-c2ccccc2)c1C(F)F 2325725869 VQYBZBCJGBBTJR-HNNXBMFYSA-N 439.384 4.162 0 50 IIAA CCOc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(C(C)=O)c2ccccc21 910827 KRJRHQQIGQWFAZ-MSVKLTOBSA-N 437.495 4.225 0 50 IIAA biogenic CC1CCN(CC(=O)N2CCCc3c2c(=O)oc2ccc(OCc4ccccc4)cc32)CC1 8680292 LZLPBGGEPLMZGZ-UHFFFAOYSA-N 446.547 4.383 0 50 IIAA O=C1CC[C@@H](CCNCCOc2ccc(F)cc2)N1Cc1ccccc1OC(F)(F)F 11910092 LSTGLWKTUDPMBM-SFHVURJKSA-N 440.437 4.274 0 50 IIAA Cc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)Cc3ccc4c(c3)OCO4)C2)n1 12198424 UEZNKSZTKOFCJW-LJQANCHMSA-N 433.483 4.269 0 50 IIAA CCN(Cc1cnn(-c2cccc(Cl)c2)c1)CC1CCN(C2CCN(C)CC2)CC1 12717758 JNJJFXXIQFDIAN-UHFFFAOYSA-N 430.040 4.154 0 50 IIAA O=c1c(CNC[C@H]2COc3ccccc3O2)cc2ccc(Cl)cc2n1Cc1ccccn1 15001442 OAHTUAVYEYWAEO-NRFANRHFSA-N 447.922 4.028 0 50 IIAA CCOC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)Nc2ccc(OC)c(OC)c2)C1 15071680 BRARRUJHXBKSNI-DEOSSOPVSA-N 426.513 4.124 0 50 IIAA Cc1ccccc1CSc1nc2sc(C)c(C)c2c(=O)n1CCCN1CCOCC1 19639160 OGZWTWIDFCTHOK-UHFFFAOYSA-N 443.638 4.398 0 50 IIAA COc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@H](NCc2ccccc2)C4)cc1 20598388 QAXGMMIKUHNDJF-IBGZPJMESA-N 431.561 4.162 0 50 IIAA CN(C(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1C(F)(F)F)c1ccc(-c2ccccc2)nn1 170617686 HTXWGUPEFBIFNJ-PMACEKPBSA-N 440.469 4.417 0 50 IIAA OC1CCN(Cc2ccccc2CN[C@@H]2CCCC[C@H]3CN(Cc4ccccc4)C[C@@H]32)CC1 225634083 BOLHZOHEUOVICL-PIZZNKLWSA-N 447.667 4.424 0 50 IIAA COc1ccc2c(c1)CCN(C(=O)c1cn(Cc3ccccc3)c3ccccc3c1=O)CC2 440046625 BZSJYRKKZSOOOT-UHFFFAOYSA-N 438.527 4.299 0 50 IIAA COc1c2occc2c(OC)c2c(=O)cc(C(=O)Nc3cccc(CN4CCCC4)c3)oc12 952975145 CHJMIZYSHSCDEK-UHFFFAOYSA-N 448.475 4.405 0 50 IIAA O=C(NCc1cccc(OC(=O)c2cccn2Cc2cccnc2)c1)Nc1ccccc1 1875265390 KBIAPWAQQJBOOW-UHFFFAOYSA-N 426.476 4.472 0 50 IIAA Cc1nc(O)c(Br)cc1C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822597 DDQYSYMQHOOZJQ-UHFFFAOYSA-N 425.710 4.195 0 50 IIAA CS(=O)(=O)N(CC(=O)Nc1cccc2ccccc12)c1cccc(Br)c1 817325 WKEGEVBRYFTUHW-UHFFFAOYSA-N 433.327 4.007 0 50 IIAA CCc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1 1148427 LNIKAGGPLIYQTI-SFHVURJKSA-N 438.549 4.306 0 50 IIAA O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NC1CCCCC1 1209479 XAQWQUCLDHCSCZ-UHFFFAOYSA-N 440.487 4.350 0 50 IIAA CC(C)(C)OC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2384762 OTKXCALUHMPIGM-FQEVSTJZSA-N 425.481 4.100 0 50 IIAA CCOc1cc(C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc(OCC)c1OCC 4058238 GBRXBAKSGZKWJT-UHFFFAOYSA-N 440.540 4.048 0 50 IIAA COc1ccccc1CCNCc1cc2ccc(Cl)cc2nc1N1CCC[C@@H](O)C1 12022652 RJBSHMLJNZPCFB-OAQYLSRUSA-N 425.960 4.190 0 50 IIAA Cc1c(C(=O)NCCOC(C)C)sc2ncnc(NCCc3c[nH]c4ccccc34)c12 12163081 VHMDUYANUCYTRJ-UHFFFAOYSA-N 437.569 4.290 0 50 IIAA COc1cc(OC)c(OC)cc1CN(CC1CCN(C2CCCC2)CC1)C[C@H]1CCCO1 12201944 LPIRKGZACMTBOC-HSZRJFAPSA-N 446.632 4.348 0 50 IIAA O=C(Nc1ccc(-n2cccn2)cc1)[C@H]1CC12CCN(C(=O)c1ccc3cc[nH]c3c1)CC2 12218095 IJHLFJLSXIQQAE-JOCHJYFZSA-N 439.519 4.235 0 50 IIAA Cc1cc(C)c2c(=O)n(Cc3cccc(C(F)(F)F)c3)c(=O)n(-c3ccccc3)c2n1 12446401 NIBSIVBYBGEKNA-UHFFFAOYSA-N 425.410 4.231 0 50 IIAA CCN(CC)[C@@H]1CCN(C(=O)c2cnn(-c3nccc(-c4cccs4)n3)c2C(C)C)C1 12454821 REVUDNLOADPHIZ-QGZVFWFLSA-N 438.601 4.071 0 50 IIAA O=C(NCCc1ccccc1Cl)[C@@H]1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1 12709870 FBPQELGZQDQSII-QGZVFWFLSA-N 438.877 4.456 0 50 IIAA CCn1c(C(=O)OC)c(NC(C)=O)c2cc(N[C@H](C)CCc3ccc(OC)cc3)cnc21 14537159 IRQDWTUIPQHOLX-OAHLLOKOSA-N 438.528 4.243 0 50 IIAA O=C(CC[C@H]1CCCN(Cc2ccccc2Cl)C1)N1CCN(c2ccccn2)CC1 19110762 FWAIJFONBIQHCY-HXUWFJFHSA-N 426.992 4.076 0 50 IIAA CCC(=O)N1N=C(c2ccco2)C[C@@H]1c1ccccc1NS(=O)(=O)c1ccc(C)cc1 252483342 DZGSAFCDWORODF-OAQYLSRUSA-N 437.521 4.477 0 50 IIAA CC(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(Cl)c(F)c2N2CCOCC2)c1 253392552 CXJWDMNRRKQPRN-UHFFFAOYSA-N 426.275 4.180 0 50 IIAA CCn1cc(NC(=O)C2CCN(C(=O)CSc3ccc4c5c(cccc35)CC4)CC2)cn1 2325703866 DQJRQLKAKOAXLF-UHFFFAOYSA-N 448.592 4.124 0 50 IIAA COC(=O)C1=CN(CC(C)C)C=C(C(=O)OC)C1c1cccc(OCc2ccccc2)c1 1140747 YUIUQUGLQMGASL-UHFFFAOYSA-N 435.520 4.435 0 50 IIAA COc1ccc2c(c1)CCC1=C2NC(=S)N[C@H]1c1cccc(I)c1 1189136 GXBSTYNAMAZHFL-KRWDZBQOSA-N 448.329 4.176 0 50 IIAA Cc1cccc(N(C[C@@H](O)CN(CC(C)C)CC(C)C)S(=O)(=O)c2ccccc2)c1 1793794 NYRLHVVVDSSCIY-QHCPKHFHSA-N 432.630 4.165 0 50 IIAA CC(=O)Nc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1 2987958 LNQGHVOOQPWFLH-UHFFFAOYSA-N 433.382 4.164 0 50 IIAA CC(C)(C)C(=O)N[C@@H](NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl 3877972 RVZDGBGXEWQDGQ-ZDUSSCGKSA-N 433.792 4.380 0 50 IIAA COc1ccccc1CCNC(=O)[C@H]1CC12CCN(Cc1c(F)cccc1Cl)CC2 11970730 JBVFPNYVKKKGQJ-LJQANCHMSA-N 430.951 4.449 0 50 IIAA COc1cc(CNCc2cccc(Cl)c2)ccc1OC[C@H](O)CN1CCCCCC1 12301938 KRFQWGNBMLUHHM-JOCHJYFZSA-N 432.992 4.254 0 50 IIAA CCCCNc1nc(NCCOC23CC4CC(CC(C4)C2)C3)nc(OCC(F)(F)F)n1 12420184 LYZPFRGAMVFMKR-UHFFFAOYSA-N 443.514 4.422 0 50 IIAA COCc1cc(CN2CCC(CCC(=O)NCc3ccc(F)cc3)CC2)ccc1OC 12459751 QTEMUDNXLBXWAP-UHFFFAOYSA-N 428.548 4.289 0 50 IIAA COc1ccccc1CC(=O)NC[C@H]1Cc2cc(F)cc(-c3ccc(C(C)=O)s3)c2O1 14969307 KTALUVYNCOBYGX-GOSISDBHSA-N 439.508 4.428 0 50 IIAA Cc1ccc(-c2ccc(=O)n(CC(=O)Nc3c(C)cccc3C)n2)cc1NC(=O)C(C)C 16648586 AGQFWHUTCPOIIP-UHFFFAOYSA-N 432.524 4.069 0 50 IIAA Cc1cc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(C)cc1Cl 17098217 GUOPZLJMEOTEJP-UHFFFAOYSA-N 432.895 4.487 0 50 IIAA CC(C)(C)OC(=O)C[C@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 44460274 STBMKQNEFSJOCS-DEOSSOPVSA-N 425.481 4.100 0 50 IIAA Cn1c(COc2ccccc2Cl)nnc1SC[C@@H]1CCN(C(=O)OC(C)(C)C)C1 170635880 ZMJQBNIYKBDOBP-CQSZACIVSA-N 438.981 4.397 0 50 IIAA COC[C@@H](CCCNC(=O)OC(C)(C)C)N[C@@H]1CCN(c2ccc(C(F)(F)F)cc2)C1 225633208 NEGZSWKQGPVOFX-QZTJIDSGSA-N 445.526 4.194 0 50 IIAA O=C(COc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1)c1ccc(Cl)cc1 239159576 MJNZJDDNBFFZJA-UCHKQQSZSA-N 433.891 4.159 0 50 IIAA CCS(=O)(=O)NCc1ccc(C(=O)N2Cc3ccccc3C[C@H]2c2ccccc2)cc1 464214965 LHCGGAUSWOFROD-DEOSSOPVSA-N 434.561 4.066 0 50 IIAA Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)c1cncc(-c2ccc3c(c2)CCO3)c1 770474594 BPSIMDRRYLTHLE-UKILVPOCSA-N 425.532 4.440 0 50 IIAA Cc1cccc(N(Cc2ccccc2)C(=O)COC(=O)c2nnc(O)c3ccccc23)c1 952961796 GKNXWXGVHFLDPC-UHFFFAOYSA-N 427.460 4.034 0 50 IIAA COc1ccnc(-c2nc(C[C@H](C)P(C)(C)=O)n(-c3ccnc(C(F)(F)F)c3)n2)c1 1875348972 IVAZFCWTFGGEMJ-LBPRGKRZSA-N 439.378 4.305 0 50 IIAA CC(C)(C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 645493 OTUMJFDBGYYBCE-UHFFFAOYSA-N 439.537 4.197 0 50 IIAA COc1cc(OC)cc(C(=O)N2CCC(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)c1 1158527 NYRZSNZWEWHGOO-UHFFFAOYSA-N 436.430 4.214 0 50 IIAA Cc1c(Br)c(C(=O)Nc2cnn(Cc3ccc(Cl)c(Cl)c3)c2)nn1C 2768855 ZQXGSXQAPPCGEG-UHFFFAOYSA-N 443.132 4.295 0 50 IIAA Cc1ccccc1CCN1CCC(CN(C(=O)CCN2CCCO2)C2CCCC2)CC1 11997886 BPCKVTWUUFOXPL-UHFFFAOYSA-N 427.633 4.048 0 50 IIAA CC(=O)c1ccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)c2cc(C)n(C)n2)O3)s1 12150101 WHHDXYSINBLKCK-HNNXBMFYSA-N 429.929 4.047 0 50 IIAA COc1ccc(CN2CCOc3ccc([C@@](C)(O)COc4ccccc4)cc3C2)c(OC)c1 12245604 BHMCQMNHJBDRBS-MHZLTWQESA-N 449.547 4.385 0 50 IIAA COc1ccc(CCN[C@H]2CCCN(c3nc(C)c4cc(F)ccc4n3)CC2)c(OC)c1 12451592 BYENCCMFZTXENA-FQEVSTJZSA-N 438.547 4.286 0 50 IIAA Cc1nc2cc(OCc3cc(C(=O)NC[C@@H]4OCCc5ccccc54)no3)ccc2s1 12465491 IHTOAPXWGZBVOY-NRFANRHFSA-N 435.505 4.216 0 50 IIAA CN1CCC(N2C[C@@H]3C[C@@H](c4ccc5c(c4)Cc4ccccc4-5)N4CCC[C@@]34C2=O)CC1 12594693 YRTREYNACSAJME-MCOVPRHSSA-N 427.592 4.090 0 50 IIAA CN(Cc1ccccc1)C(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1 12865215 VNHYSUHUQVNZSH-UHFFFAOYSA-N 435.568 4.182 0 50 IIAA COc1cccc(NC(=O)c2c(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)sc3c2CCC3)c1 19631823 MOWVXZNBTQZMDZ-HZPDHXFCSA-N 440.521 4.103 0 50 IIAA O=C(CC[C@@H]1CCCN(C(=O)CC2=CCCCC2)C1)N1CCN(Cc2ccccc2)CC1 20202976 RKQOLYTUNGNKFW-VWLOTQADSA-N 437.628 4.240 0 50 IIAA COc1ccccc1[C@H]1CN(CC(=O)N(C)[C@H](C)c2nccs2)Cc2ccccc2O1 104303389 INGICHJDQCTECO-VGOFRKELSA-N 437.565 4.307 0 50 IIAA COc1cc(OC)c2cc([C@@H]3CC(c4ccccc4)=NN3S(C)(=O)=O)c(Cl)nc2c1 170619980 XZLKYPSVPSAKOY-IBGZPJMESA-N 445.928 4.016 0 50 IIAA O=C(C[C@@H]1C(=O)N[C@@H]2CCCC[C@H]2N1C(=O)Nc1ccccc1)Nc1ccc(Cl)cc1 239030692 CHLMOMWZBYUKOB-VAMGGRTRSA-N 440.931 4.012 0 50 IIAA O=C(NCC(=O)N1CCc2ccccc21)NCc1ccc(Oc2ccccc2F)c(F)c1 465844283 USCHIUILXNWXQO-UHFFFAOYSA-N 437.446 4.146 0 50 IIAA Cc1cc(=O)c2oc(-c3ccccc3)c(CC(=O)NCc3nc4ccc(F)cc4[nH]3)c2o1 1772491306 ZNKSKQMWBZUIGK-UHFFFAOYSA-N 431.423 4.236 0 50 IIAA CCOC(=O)c1cc(C(=O)c2ccccc2)n2cnc(-c3ccc(OC)cc3OC)cc12 632490 PYEIAQLBODOQFM-UHFFFAOYSA-N 430.460 4.426 0 50 IIAA CCOC(=O)c1c(NC(C)=O)sc2c(O)c(Br)cc(Br)c12 754379 KNWNKJAGMRHATC-UHFFFAOYSA-N 437.109 4.267 0 50 IIAA O=C(NCc1ccc2c(c1)OCO2)c1cnn2c1N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F 1060656 OAPKLTLCNFTHQD-VQIMIIECSA-N 444.413 4.202 0 50 IIAA O=C(CCC1CCN(C(=O)CC2=CCCCC2)CC1)N[C@@H]1CCN(Cc2ccccc2)C1 11813356 VWDOOVSBGKJVLD-RUZDIDTESA-N 437.628 4.286 0 50 IIAA Cc1cc(C)n(CCN(C)Cc2cn(Cc3ccccc3)nc2-c2ccc3c(c2)OCO3)n1 11949824 IPKDGDBKBGCVHA-UHFFFAOYSA-N 443.551 4.272 0 50 IIAA C[C@@H](CCn1cccn1)N1CCC(CCC(=O)NCc2cccc(C(F)(F)F)c2)CC1 12315950 XLRVUZLOUKUTPM-SFHVURJKSA-N 436.522 4.489 0 50 IIAA CCOC(=O)[C@@]1(Cc2ccccc2C)CCCN(C(=O)Nc2cc(OC)ccc2OC)C1 12588969 LMRVKZIPHYGVQE-RUZDIDTESA-N 440.540 4.432 0 50 IIAA Cc1ccccc1Cn1nc(C)c(NS(=O)(=O)c2ccc(Br)cc2)c1C 17098762 ISBSISKAAOVWDR-UHFFFAOYSA-N 434.359 4.420 0 50 IIAA COc1ccc(NC(=O)N2CCN(c3cc(C)nc(NC4CCCCC4)n3)CC2)c(C)c1 65362114 RGWVWPGTPLHVCQ-UHFFFAOYSA-N 438.576 4.201 0 50 IIAA CC(=O)N1CCc2cc(C(=O)[C@@H](C)OC(=O)C34C[C@H]5C[C@@H](CC(Cl)(C5)C3)C4)ccc21 222023676 QVSSGDMGBQNZQZ-YCAKBNEPSA-N 429.944 4.288 0 50 IIAA COc1cc2c(cc1OC)-c1n[nH]c(C(=O)N3CCCC[C@@H]3c3nc4ccccc4[nH]3)c1C2 252497961 QSCZWQBFAOMRMO-LJQANCHMSA-N 443.507 4.242 0 50 IIAA CCOCCn1nc(-c2cccc(F)c2)nc1[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)OC(C)(C)C 1875349271 SFVNXFRXBBGNCS-QRVBRYPASA-N 430.524 4.376 0 50 IIAA COc1ccc(CCN(C)C(=O)c2cc(-c3ccccc3)nn2C)cc1Br 2325822852 RXPPMTJAIVYEBC-UHFFFAOYSA-N 428.330 4.173 0 50 IIAA O=C(NC(=S)Nc1cccc(Cl)c1N1CCOCC1)c1cccc2ccccc12 1078069 IOTPMZOBLYSCQA-UHFFFAOYSA-N 425.941 4.457 0 50 IIAA CC(=O)c1cccc(N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 1110691 LGOFWGGZMXGGCB-UHFFFAOYSA-N 438.505 4.086 0 50 IIAA COc1ccc(OC)c([C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)OC3)c1 1429619 RLXDPITZVJUPHU-INIZCTEOSA-N 433.382 4.054 0 50 IIAA CCCCOC(=O)c1c(N)n(CCc2ccc(OC)c(OC)c2)c2nc3ccccc3nc12 2373625 CJYKFGMMQUVKHB-UHFFFAOYSA-N 448.523 4.384 0 50 IIAA Cc1ccc(-n2c3c(cc(C(=O)NCCc4ccccc4)c2=O)C(=O)CC(C)(C)C3)cc1 2993282 WHJSLHUYBCTRIE-UHFFFAOYSA-N 428.532 4.274 0 50 IIAA CCOC(=O)N[C@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl 3122261 WYZFCRINIZBSRU-VIFPVBQESA-N 449.585 4.178 0 50 IIAA CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3cccs3)[C@H](c3cccs3)C2)cc1 9392164 VXDBJYAGZMJPLZ-INIZCTEOSA-N 431.564 4.173 0 50 IIAA COc1ccc(Cc2nc3ccc(C(=O)NCCc4ncccc4C)cc3o2)cc1OC 11936892 KEWXIWMYMHTGPR-UHFFFAOYSA-N 431.492 4.112 0 50 IIAA Cc1nn(-c2ccccc2)c(C)c1CC(=O)NC[C@@H]1Cc2cccc(-c3cccnc3)c2O1 11976007 KSSPZVCCTODGCD-QHCPKHFHSA-N 438.531 4.214 0 50 IIAA COc1ccccc1[C@@H]1CN(CCNC(=O)c2cc(C(C)C)on2)Cc2ccccc2O1 12097971 DCOLTAXVSPBQIU-DEOSSOPVSA-N 435.524 4.172 0 50 IIAA COc1ccccc1CN1CCN(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)CC1 20994570 ZZUIWBYXPIMMQD-UHFFFAOYSA-N 432.446 4.082 0 50 IIAA CN(C)[C@H](CNC(=O)c1cc(=O)c2cc(Cl)ccc2o1)c1cccc(C(F)(F)F)c1 238937437 VJYXGAZNXULYBW-MRXNPFEDSA-N 438.833 4.498 0 50 IIAA COc1ccc(Cl)cc1N(CC(=O)Nc1cccc(F)c1)S(=O)(=O)c1ccccc1 1137082 DBVODZVWLPRTTE-UHFFFAOYSA-N 448.903 4.322 0 50 IIAA CCOC(=O)c1ccc(N2C(=O)[C@H]3CS[C@@H](c4ccc(Cl)cc4)N3C2=S)cc1 1429495 QVFSKAYUJVHWJF-AEFFLSMTSA-N 432.954 4.264 0 50 IIAA CCCCCCOc1cccc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)c1 2191831 ZPADCGJNBBZDLB-UHFFFAOYSA-N 434.500 4.266 0 50 IIAA COc1cc2c(cc1NC(=O)CSc1nnnn1-c1ccccc1)oc1ccccc12 2478884 UYQVAKJTEMRLMF-UHFFFAOYSA-N 431.477 4.301 0 50 IIAA COc1ccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCCCC4)cc3c2C)cc1 3047994 DAPFAFLFXSYISV-UHFFFAOYSA-N 428.510 4.177 0 50 IIAA COC(=O)c1c(NC(=O)c2ccco2)c2cc(NCc3cc(C)cc(C)c3)cnc2n1C 14534260 AZAZHAKEBFGISW-UHFFFAOYSA-N 432.480 4.434 0 50 IIAA COC(=O)c1c(NC(C)=O)c2cc(NC3CCC3)cnc2n1CCc1c[nH]c2ccccc12 14534524 BMFHVANORFUMNQ-UHFFFAOYSA-N 445.523 4.470 0 50 IIAA COC(=O)c1ccc(CNCC[C@H]2CCC(=O)N2CC2(c3ccccc3)CCCC2)cc1 14988415 HBJKTGXBDIAAMF-XMMPIXPASA-N 434.580 4.456 0 50 IIAA COC(=O)[C@@H]1CCCN1C1CCN(c2ccc(NC(=O)c3ccc(C)cc3C)cc2)CC1 15001984 DJILVIXJMJXAKT-DEOSSOPVSA-N 435.568 4.162 0 50 IIAA COCCNC(=O)c1ccc(OC2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1 15062222 JNVQCCLLFSYHDN-UHFFFAOYSA-N 437.367 4.413 0 50 IIAA O=C(NC[C@H]1CCCN(C2CSCCSC2)C1)C1(c2ccc(Cl)cc2)CC1 15067246 FOCWQWKASVKLJA-MRXNPFEDSA-N 425.063 4.048 0 50 IIAA Cc1ccc(NC(=O)c2cc(NC(=O)Cc3ccccc3)ccc2N2CCOCC2)cc1 16213391 NPKOCIMLUKRXAA-UHFFFAOYSA-N 429.520 4.265 0 50 IIAA O=C1C[C@H](N2CCC(c3nc4ccccc4s3)CC2)C(=O)N1c1ccc(Cl)cc1 18180814 KLMLSJGHXCBOAO-SFHVURJKSA-N 425.941 4.461 0 50 IIAA COc1ccc(-c2noc(-c3nnn4c3CO[C@@H](c3ccc(Cl)cc3)C4)n2)cc1F 169769944 BGYURKZKMIDCRN-QGZVFWFLSA-N 427.823 4.068 0 50 IIAA CC(C)(C)OC(=O)N1CCC2(CC1)CCN(C(=O)c1ccnc(OC3CCC3)c1)CC2 170611385 PJHZDYVFGKUMCG-UHFFFAOYSA-N 429.561 4.266 0 50 IIAA CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)N1CCC[C@H]1C[C@@H](O)c1ccccc1 229334258 NGFGCSBIBZJMKU-BWAGFHJFSA-N 428.960 4.209 0 50 IIAA Cc1cccc(C)c1Oc1ccc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 239402848 RFOOTUNYWQMRHI-MAMHMVEESA-N 442.515 4.087 0 50 IIAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@@H](c3cnn4cccnc34)C2=C1O 409414106 OAQMXWJSHVSKJO-HXUWFJFHSA-N 426.480 4.115 0 50 IIAA COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)NCC1(Cc2ccccc2)CC1 435288570 DFCXHRHUVARMOY-HXUWFJFHSA-N 426.944 4.092 0 50 IIAA CC[C@@H]1c2ccccc2CCN1C(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O 733942167 FGMCYQSYEKNANF-YIXXDRMTSA-N 441.531 4.143 0 50 IIAA O=C(NC1(c2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 770332761 OMIAYRQIKCGBJS-JOCHJYFZSA-N 427.456 4.289 0 50 IIAA O=C1C[C@@H](C(=O)N2CCC(c3cc(-c4ccccc4Cl)n[nH]3)CC2)C2(CCCC2)O1 952989953 ZGHHSHGVTJCMHL-KRWDZBQOSA-N 427.932 4.312 0 50 IIAA O=C(Nc1cccc(S(=O)(=O)N2C[C@H](c3ccccc3)[C@H]3CCC[C@@H]32)c1)C(F)(F)F 1463670049 QRABBUQNHZWVGJ-QRVBRYPASA-N 438.471 4.144 0 50 IIAA O=C1C[C@]2(CCN(c3nc(-c4cccnc4)nc4scc(-c5ccccc5)c34)C2)CN1 1875264066 GYVPZEFRAFBRBP-XMMPIXPASA-N 427.533 4.137 0 50 IIAA C[C@@H](C(=O)NCc1ccc(C(F)(F)F)cc1)n1cc(COc2ccc(Cl)cc2)nn1 1875329515 ADQIBNCIXAQSSG-ZDUSSCGKSA-N 438.837 4.407 0 50 IIAA O=C(N[C@H]1CCc2n[nH]cc2C1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1 1875330649 XGOSKFPTMJFLBH-LHXUXXTBSA-N 442.563 4.010 0 50 IIAA CC(C)(C)NS(=O)(=O)C1(CNc2ccnc3c(Br)cccc23)CCC1 2325861452 QBLCLXYAFXBSQI-UHFFFAOYSA-N 426.380 4.050 0 50 IIAA O=C1c2ccccc2C(=O)N1[C@@H]1C(=O)N(c2ccc(Br)cc2)[C@H]1c1ccccc1 1189382 NKDLLUMNWOVTBB-PMACEKPBSA-N 447.288 4.202 0 50 IIAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCCC4)cc3n2)cc1OC 1216666 AYOAFHISXLNZCI-UHFFFAOYSA-N 434.418 4.058 0 50 IIAA COc1cc(S(=O)(=O)NCCc2c(C)[nH]c3c(Cl)cccc23)c(OC)cc1Cl 1424313 QXTWSMVXTWQRQD-UHFFFAOYSA-N 443.352 4.321 0 50 IIAA CCOc1ccccc1N(CC(=O)NCCC1=CCCCC1)S(=O)(=O)c1ccccc1 2814730 PMXCTNBVDSDZTO-UHFFFAOYSA-N 442.581 4.287 0 50 IIAA COCCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccccc1 2838407 TVACLDSINFHTIJ-UHFFFAOYSA-N 436.459 4.341 0 50 IIAA CCOc1ccc(NC(=O)c2nn(-c3ccc(OC)cc3OC)c(=O)c3ccccc23)cc1 2943013 WLRAQBPCPZTXJG-UHFFFAOYSA-N 445.475 4.054 0 50 IIAA CCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1C(=O)O)C(Cl)(Cl)Cl 3091864 IBQKHERNPBTPLK-CQSZACIVSA-N 440.780 4.064 0 50 IIAA CCCCc1[nH]c(SCC(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)nc1C 4629790 VSARXFAGNRLFNO-UHFFFAOYSA-N 430.662 4.266 0 50 IIAA Cc1ccc(C)c(NC(=O)Cn2ncc3c(C)n(Cc4ccc(F)cc4)c(C)c3c2=O)c1 8611229 VAMXMGDYVVXHKH-UHFFFAOYSA-N 432.499 4.258 0 50 IIAA O=C(NCCCc1ccncc1)[C@@H]1CC12CCN(C(=O)/C=C/c1ccc(Cl)cc1)CC2 12245314 HWVZSNAHDZZPTP-PABBZOGXSA-N 437.971 4.126 0 50 IIAA C[C@@H](NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1)C12CC3CC(CC(C3)C1)C2 12383190 WRNFMPHOCUMKHB-PYZOSGAUSA-N 441.641 4.012 0 50 IIAA CC(=O)c1cccc(CN2CCC(CCC(=O)N[C@H]3CCN(Cc4ccccc4)C3)CC2)c1 12705941 IINOPAQUWWSCNT-MHZLTWQESA-N 447.623 4.272 0 50 IIAA O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccccc1OCC(=O)N1CCOCC1 16488848 SEIVNYZXDULUTQ-UHFFFAOYSA-N 430.460 4.076 0 50 IIAA CCC(C)(CC)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 71788150 SYGKUYKLHYQKPL-NRFANRHFSA-N 439.508 4.490 0 50 IIAA in-vitro COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccc(OC)cc2)cc1 137710059 YZCWRZXLAXRNDP-RBZQAINGSA-N 444.487 4.063 0 50 IIAA Fc1ccc([C@H]2Cn3nnc(-c4nc(-c5cccc(Br)c5)no4)c3CO2)cc1 169758268 XOLCTQHOGZXGGB-MRXNPFEDSA-N 442.248 4.168 0 50 IIAA CC[C@]1(C(=O)c2ccc(C)cc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@]21C(=O)OC 229876678 IWAZIUKVVBHKEO-ZPMCFJSWSA-N 443.293 4.212 0 50 IIAA CCOC(=O)c1c(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2CC[C@H]3O2)sc2c1CC[C@H](C(C)(C)CC)C2 239439062 ZJPQDOHTGPAYAP-FHXYLJRPSA-N 445.581 4.133 0 50 IIAA COc1ccc2occ([C@@H]3CC(=O)Oc4ccc(C(=O)c5ccccc5)c(O)c43)c(=O)c2c1 253410907 NXXJENFMZZUNHR-KRWDZBQOSA-N 442.423 4.179 0 50 IIAA biogenic CC(C)n1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCc2ccccn2)c2ccccc21 263587062 BPERWKOXUGSTOD-NRFANRHFSA-N 436.556 4.369 0 50 IIAA Cc1nc([C@H]2CCCN(C(=O)NC[C@@H]3CC4c5ccccc5C3c3ccccc34)C2)n[nH]1 482669862 KIWAKNKDXVNTDE-JSODFGIGSA-N 427.552 4.299 0 50 IIAA CC(C)Cc1nc(CN(C)C(=O)c2cccn(Cc3c(Cl)cccc3Cl)c2=O)no1 952963899 AMBZSNHCCWRXIV-UHFFFAOYSA-N 449.338 4.057 0 50 IIAA O=C(NCC[C@H]1C[C@H]2CC[C@H]1C2)C(=O)Nc1ccc(-c2n[nH]c(-c3ccccc3)n2)cc1 1875352567 LPAYHYQFTIOFFB-VDGAXYAQSA-N 429.524 4.020 0 50 IIAA O=C(Cc1cccnc1)N1CCC[C@@H]([C@H]2CCN(C(=O)c3ccc4ccccc4c3)C2)C1 2325818002 NXYUWBADVMOOHY-RPBOFIJWSA-N 427.548 4.178 0 50 IIAA CCc1ccc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 1139204 FIKFGCGGLNXQFO-UHFFFAOYSA-N 438.549 4.400 0 50 IIAA C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(Br)cc3)cc2)C1 1164499 SVGGTXRMNAWXAD-AWEZNQCLSA-N 437.359 4.122 0 50 IIAA Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(C)c(C)c2)cc1 1183250 YFJDIXHFQNSOGM-UHFFFAOYSA-N 436.577 4.484 0 50 IIAA O=S(=O)(c1ccc(Br)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1 2982503 QFXPSRVGYHDGLX-UHFFFAOYSA-N 449.345 4.252 0 50 IIAA COc1cccc(OCCSc2nc3ccccc3n2CC(=O)N2CCCCC2)c1 8586871 GUUQTCDPVFPBCA-UHFFFAOYSA-N 425.554 4.229 0 50 IIAA CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)Cn3ccnc3)cc12 9730892 JZTROYPUBYNBEW-HXUWFJFHSA-N 433.508 4.060 0 50 IIAA CCOc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1 9845872 OOUNVEQXYJUCKI-UHFFFAOYSA-N 430.570 4.356 0 50 IIAA COC(=O)[C@@H]1CC(=O)N(Cc2ccc3ccccc3c2)C12CCN(Cc1cccs1)CC2 12038163 XDPKTUILSSLARF-QHCPKHFHSA-N 448.588 4.458 0 50 IIAA O=C(N[C@H]1CCc2ccccc21)c1ccc(OC2CCN(C(=O)c3cccnc3)CC2)cc1 12224229 COUMZJRNCIERHH-VWLOTQADSA-N 441.531 4.183 0 50 IIAA CCOC(=O)[C@H]1CCCN(Cc2cn(-c3ccccc3F)nc2-c2ccc(OC)cc2)C1 12298417 RMTPPSFFYKIMGC-IBGZPJMESA-N 437.515 4.462 0 50 IIAA Cc1ncoc1C(=O)NCc1nc(NCc2cccc(C(F)(F)F)c2)c2ccccc2n1 14988300 JAGHJBFJICCXOG-UHFFFAOYSA-N 441.413 4.487 0 50 IIAA CC(C)OC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1CC2 19338322 CQIURCSQCDFSBD-UHFFFAOYSA-N 437.540 4.129 0 50 IIAA biogenic O=C(Oc1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1)c1ccc(Br)cc1 95393620 XMELEKRXAGYRQJ-ROUUACIJSA-N 428.282 4.348 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c2cccc(Cl)c2C)cc1 101435507 XJSQJGLLQYWPAR-WFXMLNOXSA-N 447.000 4.457 0 50 IIAA CN(C)c1ccc(NS(=O)(=O)c2cc(Br)c(Cl)cc2Cl)nc1 170617497 ISWYJCPFMVDRKM-UHFFFAOYSA-N 425.135 4.018 0 50 IIAA CC1=NN(c2ccccc2)C(=O)[C@@]12Cc1ccccc1N1CCN(Cc3ccccc3)C[C@H]12 230156846 OAFCMBTWSKINQK-XCZPVHLTSA-N 436.559 4.343 0 50 IIAA biogenic O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)N[C@H]1CCC[C@H](c2ccccc2)C1 486259153 XOMGOGFAYSLHKH-GMAHTHKFSA-N 441.535 4.392 0 50 IIAA Cc1cnc(F)c(C(=O)NC2CCC3(CC2)CCN(C(=O)c2cc(C)c(F)c(C)c2)C3)c1 1875383017 CCQUMEFSBYAHKR-UHFFFAOYSA-N 441.522 4.490 0 50 IIAA CC1=NN(C(=O)c2ccc(COc3ccc(Br)cc3)o2)[C@](O)(C(F)(F)F)C1 653263 OPLXCSDAUOZKDF-MRXNPFEDSA-N 447.207 4.094 0 50 IIAA COc1cc(C)c(C)cc1S(=O)(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 1129352 VPFYXCIQEONFAM-UHFFFAOYSA-N 429.369 4.130 0 50 IIAA CC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)cc1 1218818 QVJRZKFDOGFYIM-MRXNPFEDSA-N 444.771 4.302 0 50 IIAA Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1 2890154 HLQQXZSEFWKHMX-SFHVURJKSA-N 436.533 4.152 0 50 IIAA CCn1c(CN2CCC[C@@H](C(=O)Nc3ccc(-n4ccnc4C)cc3)C2)nc2ccccc21 11819401 HCFJMAKPFKTSKE-HXUWFJFHSA-N 442.567 4.401 0 50 IIAA COCCc1ncc(CN2CCC[C@@H](C(=O)Nc3cccc(-c4cccc(C)c4)c3)C2)cn1 12441175 WQHCFAGHENURJQ-XMMPIXPASA-N 444.579 4.492 0 50 IIAA O=C(Nc1ccccc1Br)N[C@@H]1CCN(c2ccc(C(F)(F)F)cn2)C1 13985502 JYILLRHXRVTRSH-GFCCVEGCSA-N 429.240 4.263 0 50 IIAA investigational COc1cccc(CNc2ncnc3sc(C(=O)N(C)Cc4nccs4)c(C)c23)c1 15008253 KMMCDQLCKLWPFY-UHFFFAOYSA-N 439.566 4.349 0 50 IIAA CCCCn1cnc2sc3c(c2c1=O)CC[C@@H](N(C)Cc1nc(-c2ccccc2)no1)C3 23130038 CMARETMRNRZWFM-QGZVFWFLSA-N 449.580 4.297 0 50 IIAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCNC(=O)[C@H]1Cc1ccccc1 39421436 LMPNTBYTXAMTNI-HXUWFJFHSA-N 429.442 4.212 0 50 IIAA CN(Cc1cccc(OC[C@H](O)CN2CCCCCC2)c1)Cc1nc2c(s1)CCCC2 55090045 WBCBQVFZEAOLIO-OAQYLSRUSA-N 443.657 4.270 0 50 IIAA Cc1cccc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@@H]2CCCO2)n1 59331456 XDRGGFXZBHKZON-QFIPXVFZSA-N 437.613 4.393 0 50 IIAA CCOc1ccc(CC(=O)N2CCC[C@@H]2c2nc(-c3ccc(OC)c(OC)c3)no2)cc1 263616087 GXQQBMPATFGFCI-LJQANCHMSA-N 437.496 4.059 0 50 IIAA O=C(c1ccc(Cl)cc1)N1CCN(c2nc(C(F)(F)F)nc3ccsc23)CC1 2069603397 LPVJNUIYTLONOP-UHFFFAOYSA-N 426.851 4.326 0 50 IIAA CCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc2c1CC[C@H](C)C2 636795 CJOYUCIGMRTPAW-LBPRGKRZSA-N 433.526 4.328 0 50 IIAA Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)COc4ccccc4)cc3O)nc2c1 977638 RASYJMUKTNOFPD-UHFFFAOYSA-N 433.489 4.401 0 50 IIAA COC(=O)c1ccc(COC(=O)c2ccc(CS(=O)(=O)c3ccc(C)cc3)cc2)cc1 1108289 HSPSJXISUXYTHE-UHFFFAOYSA-N 438.501 4.113 0 50 IIAA CC(C)(C)C(=O)COC(=O)c1ccc(N2C(=O)c3ccc(Br)cc3C2=O)cc1 1145825 YSEQMIZTXFBRTB-UHFFFAOYSA-N 444.281 4.022 0 50 IIAA CCOC(=O)c1ccc(Nc2nc(C)c(N)c(Nc3ccc(C(=O)OCC)cc3)n2)cc1 1229146 QDFVCZXNIMOPOH-UHFFFAOYSA-N 435.484 4.208 0 50 IIAA COC(=O)c1c(NC(=O)CN2CCCCC2)sc(Br)c1-c1ccccc1 2679234 BDOSTQKDOBLXBR-UHFFFAOYSA-N 437.359 4.389 0 50 IIAA O=C(N[C@@H](Cc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12)OCc1ccccc1 2860277 DHTUZTGXFGOMQL-VWLOTQADSA-N 441.531 4.364 0 50 IIAA O=C(O)CC12C[C@@H]3C[C@H](C1)CC(n1ncc(NCc4ccccc4)c(Cl)c1=O)(C3)C2 9242725 UALNQTBBZSTOLZ-WDXRGRCHSA-N 427.932 4.279 0 50 IIAA CN(Cc1cccc2cnccc12)C(=O)c1cn(Cc2cccc(C(F)(F)F)c2)nn1 11815819 OKEAKJZZIKXWOG-UHFFFAOYSA-N 425.414 4.166 0 50 IIAA COC(=O)c1cc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc(NC(=O)c2ccco2)c1 12038560 BMAGXOYJZLHNPD-UHFFFAOYSA-N 436.508 4.151 0 50 IIAA COc1ccccc1CNC(=O)CC[C@]1(Cc2ccc(OC)c3ccccc23)CCC(=O)N1 12161485 WQXDCJOENJYAQB-HHHXNRCGSA-N 446.547 4.145 0 50 IIAA COC(=O)[C@@H]1CCCN1C(=O)c1sc2ncnc(NCCC3=CCCCC3)c2c1C 12470306 JIHGZQXJIZIIAM-INIZCTEOSA-N 428.558 4.080 0 50 IIAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NC(C)C)cnc2n1C[C@@H]1CCCO1 14748487 XMSAEHPNXIPBSL-SFHVURJKSA-N 436.512 4.075 0 50 IIAA COCCN(Cc1cc(OC)ccc1F)C[C@@H]1CCCN(C2Cc3ccccc3C2)C1 14957380 CIHLNPKGGROYEH-FQEVSTJZSA-N 426.576 4.162 0 50 IIAA CN(Cc1nc(-c2ccncc2)no1)C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1 14977945 ZUZATZRWBUPERQ-UHFFFAOYSA-N 443.438 4.275 0 50 IIAA O=C(c1nc2ccc(Cl)cn2c1CNCCc1cscn1)N1CCCCCCC1 20907719 QVBRATBKHAFYJU-UHFFFAOYSA-N 431.993 4.183 0 50 IIAA C/C=C(/C)C(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@H]1OC(=O)/C(C)=C/C 238759670 PNTWXEIQXBRCPS-WRBLMGSISA-N 426.465 4.393 0 50 IIAA CCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 239046883 FYMQLSVHRSICAL-CWLKWCNXSA-N 425.506 4.443 0 50 IIAA Cc1nc2n(n1)CCC[C@@H]2NC(=O)c1cccnc1Sc1ccc(Br)cc1 434059540 ZTFQOXWTMSUCMS-INIZCTEOSA-N 444.358 4.160 0 50 IIAA COc1cccc([C@H]2[C@@H](c3nc(-c4ccc(N(C)C)c(F)c4)no3)CC(=O)N2C2CC2)c1 445237493 XZVMDYSWEBCOFE-AVRDEDQJSA-N 436.487 4.170 0 50 IIAA O=C(c1cnc(-c2ccncc2)s1)N1CCN(Cc2cccc(Cl)c2Cl)CC1 1875260260 ZKGDUGJLKAOLKM-UHFFFAOYSA-N 433.364 4.470 0 50 IIAA COc1ccc(CN(CCc2ccccn2)CC(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)cc1 1875262779 QCOXZVHSTRELLJ-PZJWPPBQSA-N 449.517 4.372 0 50 IIAA C=CC(=O)Nc1ccc(C(=O)N2CCC[C@H]2c2ccccc2I)cc1 2325786986 RGSOSYKLAVGPGX-SFHVURJKSA-N 446.288 4.393 0 50 IIAA O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ccc2c(c1)OCCO2 623290 CLDMDAWREHDBKV-UHFFFAOYSA-N 444.516 4.436 0 50 IIAA CCOc1ccc(CC(=O)Nc2ccc(I)cc2)cc1OCC 674876 IYZJOLIAQMZEKT-UHFFFAOYSA-N 425.266 4.270 0 50 IIAA COc1ccc(OC)c(NC(=O)CSc2nnc(Cc3cccc4ccccc34)n2C)c1 2836515 RPDXCRHPEYYKNT-UHFFFAOYSA-N 448.548 4.307 0 50 IIAA CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CCCOc2ccccc2)cc1 2865492 LKFIMOXRMLHELT-UHFFFAOYSA-N 438.549 4.305 0 50 IIAA CN(C)CCCN(C(=O)c1cc2ccccc2oc1=O)c1nc2c(F)cccc2s1 8683841 JGQMZEQECCOSET-UHFFFAOYSA-N 425.485 4.140 0 50 IIAA O=C(NC[C@H]1Cc2cc(Cl)cc(-c3ccncc3)c2O1)c1cccc(N2CCCC2=O)c1 11913636 HKIDOFBQVWQZAZ-OAQYLSRUSA-N 447.922 4.262 0 50 IIAA CCCC[C@H]1CN(CCC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)Cc2ccccc2O1 11970868 KYMKQQSRKKHYRX-OEMFJLHTSA-N 427.633 4.211 0 50 IIAA COc1ccc(CN(C)Cc2ncccc2C)cc1OC[C@H](O)CN1CCCCCCC1 12320310 XUXZGMLOBODKDA-HSZRJFAPSA-N 441.616 4.036 0 50 IIAA CO[C@@H](C(=O)Nc1ccnn1C1CCN(C(=O)c2sccc2C)CC1)c1ccccc1 12373608 HYLBJGLYMLINDZ-HXUWFJFHSA-N 438.553 4.057 0 50 IIAA COc1ccccc1CCC(=O)N1CCC[C@H](CCC(=O)NCc2ccc(F)c(F)c2)C1 12476536 HIIHMTVDAXAMOL-GOSISDBHSA-N 444.522 4.241 0 50 IIAA Cc1ccc(C[C@@]2(CCC(=O)N3CCC[C@@H](C(=O)c4ccccc4)C3)CCC(=O)N2)cc1 14980210 OMLOJMWEKBAPSP-KCWPFWIISA-N 432.564 4.088 0 50 IIAA CCC(CC)CN1CCC(O)(c2ccc3oc(C(=O)NC[C@@H]4CCCO4)cc3c2)CC1 14984738 XHPJMMRFBKKUKY-NRFANRHFSA-N 428.573 4.061 0 50 IIAA O=C(c1nc2ncccn2n1)N(Cc1cccc(OCc2ccc(F)cc2)c1)C1CCCC1 14997716 BREOZJWXONSPSB-UHFFFAOYSA-N 445.498 4.427 0 50 IIAA Cc1ccc(-n2cc(CN3CCC[C@@H](c4nncn4C)C3)c(-c3ccc(F)cc3)n2)cc1 20909078 HHFJKABCAVFDBX-HXUWFJFHSA-N 430.531 4.495 0 50 IIAA COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(C)cc2)c(OC)c1 245313097 ZXXBAAIJVVBJMR-DFCKQENNSA-N 438.568 4.319 0 50 IIAA Cc1ccc([C@H](O)c2ccccn2)cc1NS(=O)(=O)c1ccc2c3c(cccc13)C(O)=N2 328595937 KZWOSMWCUCBPSQ-QHCPKHFHSA-N 445.500 4.375 0 50 IIAA Cc1nc2cc(F)ccc2cc1C(=O)N1CCC[C@@H](NC(=O)c2cc3ccccc3o2)C1 446631330 LMDDVBRTGKVVGR-LJQANCHMSA-N 431.467 4.463 0 50 IIAA Cn1c(O)nc2ncc(-c3cccc(C(=O)N4CC[C@H](C(F)(F)F)C(C)(C)C4)c3)cc21 482028357 ALIWSSZCKCNYBE-KRWDZBQOSA-N 432.446 4.392 0 50 IIAA COCc1cc(=O)c(O)c(-c2[nH]c(-c3ccc(OC)cc3OC)nc2-c2ccccc2)o1 1857526793 YKGMJKQFERFDFU-UHFFFAOYSA-N 434.448 4.233 0 50 IIAA Cc1ccc(C(=O)N[C@H](CC(=O)N[C@H](CC(=O)O)c2ccccc2)c2ccccc2)cc1 1875252213 GYFRSLXOVVRYMJ-DHIUTWEWSA-N 430.504 4.188 0 50 IIAA Cc1noc(C)c1C(=O)NC1CC2(CCN(C(=O)c3cc(F)c(Cl)cc3F)CC2)C1 1875326923 LQADBIJIVYMBHD-UHFFFAOYSA-N 437.874 4.038 0 50 IIAA C[C@@H](NC(=O)N[C@H](CO)c1cccc(C(F)(F)F)c1)c1cnn(Cc2ccccc2)c1 1875337035 PKNGGSVZNNAQHM-FOIQADDNSA-N 432.446 4.044 0 50 IIAA CC(C)(C)C(=O)Nc1nc(CC(=O)N=[S@](=O)(c2ccccc2)c2ccncc2)cs1 1875354798 PISRSGCAGGNZHF-PMERELPUSA-N 442.566 4.178 0 50 IIAA Cn1cc(C(=O)Nc2ccc(CN3CCSCC3)cc2)c(-c2ccc(F)cc2F)n1 2325729489 CQOYGEKTZZJLFC-UHFFFAOYSA-N 428.508 4.166 0 50 IIAA CCO[C@@H](C)c1nc(-c2cnn(C3CCCC3)c2C)n(-c2cccc(S(C)(=O)=O)c2)n1 2325839897 IMEWXGZVQSUENC-INIZCTEOSA-N 443.573 4.055 0 50 IIAA Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4c(C)nn(C)c4C)cc3N2)cc1 884684 WNQKLADTAQMWPJ-MJGOQNOKSA-N 446.477 4.132 0 50 IIAA C[C@H](O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 8497979 GXPFQRBXPWMUDN-STOISNSZSA-N 429.903 4.272 0 50 IIAA COCc1cc(CN2CC[C@]3(CCCN(Cc4cc(OC)ccc4F)C3)C2)ccc1OC 12072628 ZHVHOCHPBYTTJM-SANMLTNESA-N 442.575 4.477 0 50 IIAA COc1ccc(CN2CCC(n3nccc3NC(=O)[C@@H](OC)c3ccccc3)CC2)cc1 12387520 LLJUCVISCTZXDA-DEOSSOPVSA-N 434.540 4.055 0 50 IIAA O=C(COc1ccc2ccccc2c1)N1CCN(Cc2ccc(Br)cc2)CC1 19787587 QFFCDRHWAUWVHT-UHFFFAOYSA-N 439.353 4.326 0 50 IIAA Cc1cccc(-n2c(=S)[nH]c(=O)c3c(C(F)(F)F)cc(-c4cnn(C)c4)nc32)c1C 20605584 ZIJZXNPZLKRBJA-UHFFFAOYSA-N 431.443 4.479 0 50 IIAA CCOC(=O)Cn1nc(C2CC2)c2c(C(F)(F)F)cc(-c3ccc4c(c3)OCCO4)nc21 20605805 VXDOCZOUKYYOGN-UHFFFAOYSA-N 447.413 4.329 0 50 IIAA Cc1ccccc1COc1c(C)cc(CNc2ccc(C(=O)NCC(N)=O)cc2)cc1C 170616141 URCUCGKJYLUSRL-UHFFFAOYSA-N 431.536 4.018 0 50 IIAA CC(C)c1ccc(/C=C/C(=O)N=c2cc(-c3ccccc3)[nH]n2[C@@H]2CCS(=O)(=O)C2)cc1 334158330 HCCJQFXKPDRSNJ-QPNLFZSOSA-N 449.576 4.107 0 50 IIAA O=C1CCc2cc(NC(=O)[C@@H](NC(=O)OCc3ccccc3)c3ccccc3)ccc2N1 737792142 GZJYYWVGWRROQP-QHCPKHFHSA-N 429.476 4.178 0 50 IIAA COc1ccccc1C[C@@H](C)N(Cc1ccccc1)C(=O)Nc1cccc(OCC(N)=O)c1 1875260895 BXRIPHRWPIVAMV-LJQANCHMSA-N 447.535 4.225 0 50 IIAA COc1ccc2nc(O)c(COc3ccc(-c4cccnc4N4CCOCC4)cc3)cc2c1 1875387440 IJSFWTZYKTWAEC-UHFFFAOYSA-N 443.503 4.427 0 50 IIAA CN1C(=O)CC[C@H](C(=O)NCc2c(F)c(F)cc(F)c2F)[C@H]1c1cccc(Cl)c1 2325738336 BVPNZJZGHJZGDF-HXPMCKFVSA-N 428.813 4.122 0 50 IIAA Cc1cc(I)cc(C(=O)N2[C@H](c3ccccc3)CC[C@@H]2C(=O)O)c1 2325876350 SAZDWGOFTDJGTJ-DLBZAZTESA-N 435.261 4.030 0 50 IIAA O=C(O)c1cccc(NS(=O)(=O)c2cnc(-c3ccc(Br)cc3)s2)c1 2325879833 JJMRHSSEMVGNTE-UHFFFAOYSA-N 439.312 4.072 0 50 IIAA C=CC(=O)Nc1cc(C(=O)Nc2nc3ccccc3n2-c2ccc(OC)cc2)ccc1O 2325890207 YFLMSWJJGIQKOG-UHFFFAOYSA-N 428.448 4.117 0 50 IIAA COc1ccc(CN2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3ccn(C)n3)CC2)cc1 12040318 QVYIIZWKWPYGLL-AREMUKBSSA-N 446.595 4.024 0 50 IIAA COCC(=O)Nc1cccc(-c2nc(CNC(=O)c3ccc(C(C)(C)C)cc3)c(C)o2)c1 12205940 DRYBHVPUIOLIOK-UHFFFAOYSA-N 435.524 4.462 0 50 IIAA COc1cccc(CN2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)c1OC 19831702 KSOZTTNXJBOXNG-UHFFFAOYSA-N 430.548 4.180 0 50 IIAA CCOC(=O)[C@@H]1C(=O)C[C@@](O)(c2cccc(Br)c2)C[C@@H]1C=C(Cl)Cl 35327708 CNCGTYXOBKCLEY-GLZQIGESSA-N 436.129 4.114 0 50 IIAA CN(C)C(=O)N[C@H]1CC[C@@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1 100907004 KPWSJANDNDDRMB-QAQDUYKDSA-N 427.420 4.336 0 50 IIAA fda Cc1cc(C)n(-c2ccc(-c3noc([C@H](C(C)C)S(=O)(=O)C4CCCCC4)n3)cn2)n1 170606765 YBKBKGGFHHHBMZ-FQEVSTJZSA-N 443.573 4.379 0 50 IIAA Cc1cc(S(=O)(=O)Nc2ccc3c(c2)CN(CC(F)F)C3)sc1Br 225529314 RZJPSOSVMPJSTL-UHFFFAOYSA-N 437.331 4.201 0 50 IIAA Cc1ccccc1C1=NN(C(=O)c2cccs2)[C@H](c2ccccc2NS(C)(=O)=O)C1 252497293 QDAOSXCEVGGPQY-FQEVSTJZSA-N 439.562 4.420 0 50 IIAA COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)Cc1c(C)c2ccc(O)cc2oc1=O 253411693 OYPJJSCFCHLKIX-NRFANRHFSA-N 432.476 4.033 0 50 IIAA biogenic Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)NCc3cccc(-c4ncc[nH]4)c3)c12 1875318513 QHJYEIACYSLVAR-UHFFFAOYSA-N 428.521 4.325 0 50 IIAA Cc1ccc(C(=O)N=[S@]2(=O)CCCN(C(=O)[C@H](C)C(C)(C)C)CC2)c(F)c1Cl 2332239032 ULDRUPBBKRXZDR-POXGOYDTSA-N 430.973 4.310 0 50 IIAA C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2cccc(F)c2)cc1)c1ccccc1 1118432 YSORUKHQMUSFIG-QGZVFWFLSA-N 426.513 4.437 0 50 IIAA Cc1ccccc1-n1c(SCC(=O)Nc2ccc3c4c(cccc24)CC3)nc(O)cc1=O 1176499 RKKQHXCWTHAYMK-UHFFFAOYSA-N 443.528 4.229 0 50 IIAA O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)c1nc[nH]c1C(=O)N1CCCCC1 1471187 DIEQVNFIGYRQOV-UHFFFAOYSA-N 436.899 4.173 0 50 IIAA CCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)COc1cc(C)c(Cl)c(C)c1 1738417 LQLQTORELHGXMX-HXUWFJFHSA-N 428.916 4.108 0 50 IIAA biogenic CCCCOc1ccc(-c2nc3s/c(=C\C=C\c4ccccc4OC)c(=O)n3n2)cc1 2987719 UGRBIJXDIICHMM-FHXSYSDISA-N 433.533 4.218 0 50 IIAA O=C(c1ccc(N2CCCCC2)cc1)N1CCC[C@@](CO)(Cc2ccc(F)cc2F)C1 11821020 GUNGRKQETSZKDH-RUZDIDTESA-N 428.523 4.413 0 50 IIAA COc1ccc(F)c(CN2CCC[C@@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c1 11998534 LONLIGMKIJHSPP-SFHVURJKSA-N 444.547 4.160 0 50 IIAA CCC(=O)N[C@H](c1nnc2n1CCN(Cc1ccc3c(c1)Cc1ccccc1-3)CC2)C(C)C 12191724 KGTKFPUYCPUGDT-SANMLTNESA-N 443.595 4.131 0 50 IIAA CN(C)CCCN(CC1CCN(C2Cc3ccccc3C2)CC1)C(=O)c1cccc(F)c1 12710531 MAHKWAASMNRWKI-UHFFFAOYSA-N 437.603 4.099 0 50 IIAA Cc1cc(C)cc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(CCC(C)C)CC3)c1 14958142 NHBLNSJZCGHRGQ-QFIPXVFZSA-N 425.621 4.316 0 50 IIAA CCOCc1cc(CN2CCC[C@@H](C(=O)c3ccc(OC)c(OC)c3)C2)ccc1OC 14973744 PUQOKVBXGZGCGM-HXUWFJFHSA-N 427.541 4.344 0 50 IIAA COc1ccccc1CN1CCC2(CC[C@H](CNC(=O)CCCc3cccs3)O2)CC1 14989676 BTHAIWRAYPYAGU-OAQYLSRUSA-N 442.625 4.409 0 50 IIAA O=C(/C=C/c1cccc(F)c1F)NC[C@H]1Cc2cc(Cl)cc(-c3ncccn3)c2O1 14992334 GTTMDCRGSLCVKC-SQRWCISFSA-N 427.838 4.208 0 50 IIAA CCC(=O)Nc1cc(-c2ccc(=O)n(CC(=O)Nc3ccccc3C(C)C)n2)ccc1C 16650547 VHQBVBGXOYCABV-UHFFFAOYSA-N 432.524 4.329 0 50 IIAA 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 64858122 OTZRAYGBFWZKMX-XAHAXPAZSA-N 439.618 4.311 0 50 IIAA in-vitro COc1ccc([C@@H](O)CCN2CCN(c3ccccc3SC(C)C)CC2)cc1OC 96026821 QILJOKMXYKKLKG-NRFANRHFSA-N 430.614 4.450 0 50 IIAA Cc1c(C)n(C[C@@H]2CCCO2)c2ncnc(NC(=O)N3CC[C@@H](Cc4ccccc4)C3)c12 225679348 NNTHKRCDSYYBQU-SFTDATJTSA-N 433.556 4.324 0 50 IIAA COCCn1ccc2ccc(C(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)cc21 253413514 UZKDOMKTZBWBIB-HPUZDQILSA-N 433.596 4.323 0 50 IIAA biogenic Cc1cc(C2CCN(C(=O)C3(S(=O)(=O)c4ccc(F)cc4)CCCCC3)CC2)on1 2325818957 ISSMTFYPJRDBAL-UHFFFAOYSA-N 434.533 4.005 0 50 IIAA CCC1(Cc2ccccc2)CCN(C(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2O)CC1 2325853281 KJRIMIMXDJDZJW-UHFFFAOYSA-N 431.536 4.122 0 50 IIAA COc1ccc(CCN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1OC 866639 INEYVMRLZRZHBP-HDLCADABSA-N 439.511 4.139 0 50 IIAA COC(=O)c1ccccc1NC(=O)CSc1ncnc2sc3c(c12)CC[C@@H](C)C3 952594 HZEHTEUBGJKZOL-GFCCVEGCSA-N 427.551 4.334 0 50 IIAA CCCCOC[C@@H]1C[C@]2(C[C@@](C)(c3csc(Nc4ccccc4)n3)OC2=O)C(=O)O1 8740412 LKTAAXAVMICVEO-SSKFGXFMSA-N 430.526 4.167 0 50 IIAA biogenic O=S(=O)(Nc1cc(Cl)ccc1Cl)c1ccc(I)cc1 8834387 MBXJHTSUVOWLQO-UHFFFAOYSA-N 428.078 4.399 0 50 IIAA CCOc1ccccc1N1CCN([C@H]2CCC(=O)N(Cc3ccc(F)c(F)c3)CC2)CC1 11786021 UTVYESZSVZQEAC-FQEVSTJZSA-N 443.538 4.067 0 50 IIAA COCCN1CCC(CN(C)Cc2nc(C3(c4ccc(C)cc4)CCCC3)no2)CC1 12587666 SZUZCUYVZGKNTC-UHFFFAOYSA-N 426.605 4.028 0 50 IIAA CN1CCC(N(C)Cc2cccc(OC[C@@H]3CCCN(C(=O)c4cccs4)C3)c2)CC1 14967834 DISLECHIJYRKED-OAQYLSRUSA-N 441.641 4.205 0 50 IIAA O=C(c1ccc(CN2CCc3ccccc3C2)cc1)N1CCN(c2ccc(F)cc2)CC1 15987994 RHMCMTSHSSSXER-UHFFFAOYSA-N 429.539 4.346 0 50 IIAA Cc1ccc(-c2ccc(=O)n([C@H](C)C(=O)Nc3cccc(F)c3)n2)cc1NC(=O)C(C)C 16625646 QFTUPRTWYGUTLL-MRXNPFEDSA-N 436.487 4.152 0 50 IIAA CS[C@@H]1CN([C@@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C[C@H]1N1CCCC1 252512286 OUWAVVYBOMYYLB-JCURWCKSSA-N 435.943 4.197 0 50 IIAA Cc1cc(NC(=O)[C@H](OC(=O)C(c2ccccc2)c2ccccc2)c2ccccc2)no1 328592352 WNVPNTVMUALSTN-XMMPIXPASA-N 426.472 5.038 0 50 IIAA COc1cccc([C@@H](O)CN(Cc2ccccc2)C(=O)CCCn2c(C)cc(=O)cc2C)c1 813498208 LEXSCSZCWQGFTO-SANMLTNESA-N 448.563 4.016 0 50 IIAA Cc1ccc(N2C[C@@H](C(=O)Nc3nnc(SCc4cccs4)s3)CC2=O)cc1F 844332691 WHUHXDKYASIRSG-LBPRGKRZSA-N 448.570 4.331 0 50 IIAA O=C(NCc1nc2ccccc2[nH]1)N1CCN(Cc2ccc(-c3cccc(F)c3)s2)CC1 1875253440 UDLRBJWOLLMMCJ-UHFFFAOYSA-N 449.555 4.458 0 50 IIAA O=C(NCCc1cccc(Cl)c1)c1ccc(C(=O)NCCc2cccc(Cl)c2)nc1 670944 KEZFFZQKDCENAK-UHFFFAOYSA-N 442.346 4.333 0 50 IIAA O=C(NCc1ccc2c(c1)OCO2)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12 1056998 XKSFRQIMCKSZAA-UHFFFAOYSA-N 440.381 4.074 0 50 IIAA Cc1cc(NC(=O)[C@H]2CC(c3cccc(Br)c3)=NO2)n(-c2ccccc2)n1 1126287 XWBHJHRCAFWTRG-GOSISDBHSA-N 425.286 4.075 0 50 IIAA CC1(C)CC(=O)c2sc(NC(=O)c3cccc(I)c3)nc2C1 1135503 VSLQYBMGVVPKNH-UHFFFAOYSA-N 426.279 4.155 0 50 IIAA COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1 1136886 BXBWIMXDLRHRRE-UHFFFAOYSA-N 444.516 4.452 0 50 IIAA O=C(NC(=S)Nc1ccc(Br)cn1)C(c1ccccc1)c1ccccc1 1180922 LJYKTEGTTLPKIE-UHFFFAOYSA-N 426.339 4.489 0 50 IIAA COC(=O)c1ccccc1NC(=O)Nc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 6270092 ZSSTZGDZIULBTP-UHFFFAOYSA-N 439.493 4.226 0 50 IIAA CCc1ccc(-n2c(SCC(=O)N3CCOCC3)nnc2-c2ccc(Cl)cc2)cc1 9231983 DDZPVTPPPPXPIS-UHFFFAOYSA-N 442.972 4.101 0 50 IIAA CN(Cc1ccc(OC[C@@H]2CCCN(C(=O)c3ccccn3)C2)cc1)Cc1nccs1 14988731 NVVPHIWVAOYVCD-HXUWFJFHSA-N 436.581 4.101 0 50 IIAA CCOC(=O)[C@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cc(C(C)C)nn2C)C1 15065644 DWVMBZMRKHNRCG-QHCPKHFHSA-N 431.964 4.225 0 50 IIAA CCOc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 19863538 BGUGAIUOOIFTDD-UHFFFAOYSA-N 436.577 4.181 0 50 IIAA CN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(Br)c3)N2C1=S 22018263 MZZWNOPNFDBNIA-WMZOPIPTSA-N 426.339 4.003 0 50 IIAA COc1cccc(CN(C)N2C(=O)[C@](CCN(C)C)(c3ccccc3)c3ccccc32)c1 71767365 UMHDBQCLOXQIBK-HHHXNRCGSA-N 429.564 4.327 0 50 IIAA COc1cc(C2SCCS2)ccc1OS(=O)(=O)c1c(F)c(F)cc(F)c1F 170616460 ZKZSIUXXQRDKFT-UHFFFAOYSA-N 440.461 4.498 0 50 IIAA CCOC(COCCNC(=O)CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12)OCC 225700476 GZXMUYBMJFPVQJ-UHFFFAOYSA-N 442.531 4.439 0 50 IIAA Cc1nc(Nc2cccc(NC(=O)c3ccc(Br)cc3)c2)c2cnn(C)c2n1 1458665356 JETKROHQURXHIF-UHFFFAOYSA-N 437.301 4.430 0 50 IIAA CN(Cc1ccc(F)c(Br)c1)C(=O)NCCc1ccnn1-c1ccccc1 1875354601 KHRFTJASSFQBAL-UHFFFAOYSA-N 431.309 4.158 0 50 IIAA Cn1nccc1CNc1ccc(C(=O)Nc2ccc(OCc3ccccn3)c(F)c2)c(O)c1 2325748041 XJIHDANSUVJFTF-UHFFFAOYSA-N 447.470 4.103 0 50 IIAA CCOC(=O)COc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1 642110 SWEVYVZLGVRWPQ-UHFFFAOYSA-N 426.490 4.040 0 50 IIAA CCOc1ccc2nc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4C)sc2c1 1052737 WCFYQPODCRHGBS-UHFFFAOYSA-N 439.518 4.239 0 50 IIAA COc1cccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 1160869 GYFJJAKJWKJNIE-UHFFFAOYSA-N 444.940 4.178 0 50 IIAA Cc1ccc(N(CC(=O)N(Cc2ccccc2)Cc2ccccc2)S(C)(=O)=O)c(C)c1 1219753 FUMKSJUYWTXHHB-UHFFFAOYSA-N 436.577 4.298 0 50 IIAA CCOCCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(OC)c(Br)c2)cc1 1745340 CJGNFSVQYPDNMR-VZUCSPMQSA-N 448.313 4.303 0 50 IIAA Cc1c(C(=O)N2CCN(C(=O)c3ccco3)CC2)c(-c2ccccc2)nn1-c1ccccc1 2757107 NRJJMMLZULXRBQ-UHFFFAOYSA-N 440.503 4.039 0 50 IIAA COC[C@H]1CCCN(Cc2c(C(=O)N3CCCCCCC3)nc3ccc(Cl)cn23)C1 11819536 LFZKVTQJZJMDRH-SFHVURJKSA-N 432.996 4.252 0 50 IIAA CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)NCCCc2ccncc2)cc1 12247398 KAPNUBNCELUUQU-HSZRJFAPSA-N 433.596 4.370 0 50 IIAA Cc1ccsc1CN(C)Cc1nnc(SCc2ccccn2)n1C[C@H]1CCCO1 12338249 ZGJAZCYJZWJMDX-GOSISDBHSA-N 429.615 4.146 0 50 IIAA CC(C)(C)OC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OC(C)(C)C)[C@H]1c1ccc(Cl)cc1 13596953 QGSYQWMAQIQJSC-FXKZBUDASA-N 438.948 4.063 0 50 IIAA O[C@@H]1C[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1 14961653 PDGHLARNGSMEJE-JVYGEBFASA-N 434.532 4.481 0 50 IIAA in-vitro C/C(=C\c1ccccc1)CN1CCc2nnc([C@H](C)NC(=O)CCc3ccccc3)n2CC1 14963549 CHFPCCGUJJPDDB-KGAYOUTBSA-N 443.595 4.050 0 50 IIAA CCC(=O)Nc1cc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3cc(F)ccc3F)n2)ccc1C 16651510 UFIVELLGZGHDIW-AWEZNQCLSA-N 440.450 4.045 0 50 IIAA COc1cc(CN(C)[C@H](c2ccccc2)c2nnnn2-c2ccccc2C)cc(OC)c1 16677749 GAWXZMNPFDRHFD-XMMPIXPASA-N 429.524 4.209 0 50 IIAA CC(C)OCCCn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1ccccc1F)C3 19800033 MZKSIVSAMDNBMT-QGZVFWFLSA-N 429.561 4.059 0 50 IIAA CCOC(=O)C1=C(Nc2ccc(C)cc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1ccccc1 34896911 KYSRVHAIFGMNEQ-SYVJQLTCSA-N 437.536 4.342 0 50 IIAA CCOc1ccc(NC(=O)c2ccc(Cn3ccn4nc5c(c4c3=O)CCCC5)cc2)cc1 169760262 HZUKVLKRKYKVCY-UHFFFAOYSA-N 442.519 4.074 0 50 IIAA C[C@@H]1CN(c2ccc(NC(=O)N3CCC[C@@H](N(C)C(=O)OC(C)(C)C)C3)cc2)C[C@@H](C)O1 252587268 WXHTZBXZAHLIRN-DBXWQHBBSA-N 446.592 4.163 0 50 IIAA CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)c(F)c3)CC2)nc2ccccc12 252668237 FAIMGWSOSCFGRU-IYBDPMFKSA-N 425.483 4.127 0 50 IIAA in-vitro O=S(=O)(NCc1ncc(C(F)(F)F)cc1Cl)NCc1c(Cl)cccc1Cl 263639870 MPEXZKCNVNDJCW-UHFFFAOYSA-N 448.681 4.185 0 50 IIAA COc1ccc([C@@H]2c3c(C)nc4sc(C(C)=O)c(N)c4c3C[C@@](C)(O)[C@H]2C(C)=O)cc1 1857795487 BOVHSBOTNOQVBT-LJFZDNNRSA-N 438.549 4.042 0 50 IIAA CCn1cnnc1-c1ccc(C(=O)N(C)[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2O)cc1 1875262488 MZOQGZCKWRKWBT-OALUTQOASA-N 431.323 4.002 0 50 IIAA O=C(O)CNC(=O)c1cccc(NC(=O)c2cc(-c3ccccc3)nc3cc(F)ccc23)c1 2325746334 RITCBWVPQGNONH-UHFFFAOYSA-N 443.434 4.108 0 50 IIAA Cc1cccc(-n2c(SC[C@@H]3CC[C@H](CO)CO3)nc3cc(Cl)ccc3c2=O)c1 2325853326 LOXKGYIQPNMSPM-QAPCUYQASA-N 430.957 4.227 0 50 IIAA COc1ccc(C(=O)N(c2ccc(OC)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1152377 RKBGITJXYAXYGS-UHFFFAOYSA-N 431.897 4.393 0 50 IIAA CC(C)[C@@H](NC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1ccccc1 1156667 LUYWBCUNBIWMBO-DNQXCXABSA-N 426.516 4.407 0 50 IIAA COc1cc(NC(=S)NC(=O)Cc2ccccc2)ccc1NC(=O)c1cccs1 2881942 LWCGACGJSLNDIY-UHFFFAOYSA-N 425.535 4.065 0 50 IIAA CC[C@@H](C)Nc1nc(NCCOC23CC4CC(CC(C4)C2)C3)nc(OCC(F)(F)F)n1 8856965 CGUUQTYRLKEGJA-XXWNAHEMSA-N 443.514 4.420 0 50 IIAA CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)CCc1cnn(C)c1 11764390 BRDMWCWRDDUKNV-AREMUKBSSA-N 428.536 4.407 0 50 IIAA Cc1ccc(CNC2CCN(c3ccc(CC(=O)NCCc4cccc(F)c4)cc3)CC2)o1 12148895 JWJUIOIZKGCRFN-UHFFFAOYSA-N 449.570 4.387 0 50 IIAA O=C(N[C@@H]1CCc2ccccc21)c1ccc(OC2CCN(C(=O)c3cccnc3)CC2)cc1 12224219 COUMZJRNCIERHH-RUZDIDTESA-N 441.531 4.183 0 50 IIAA COCCN(Cc1c[nH]nc1-c1ccccc1)CC1CCN(Cc2ccccc2OC)CC1 12304899 WIBUSJVUNAXXDQ-UHFFFAOYSA-N 448.611 4.446 0 50 IIAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3c[nH]c4ccccc34)C2)c(OC)c1 12385839 YXBWQODCFLSJOZ-IBGZPJMESA-N 435.568 4.494 0 50 IIAA COc1cc(Cl)ccc1OCc1cc(C(=O)N[C@@H](c2cccnc2)C(F)(F)F)no1 12448668 ZWOYSECFJMBXHH-KRWDZBQOSA-N 441.793 4.344 0 50 IIAA COc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2cccc(F)c2)cc1OCC1(C)COC1 14881787 LZJZLHZGRKQOTD-NRFANRHFSA-N 443.515 4.071 0 50 IIAA O=C(c1cccc(C(F)(F)F)c1)[C@H]1CCCN(C(=O)c2scc3c2OCCO3)C1 14979406 UIFMYYVDFANDGB-ZDUSSCGKSA-N 425.428 4.273 0 50 IIAA Cc1ccc(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@H]2CCCO2)s1 14999600 PEDJHYDZFBYJCM-GOSISDBHSA-N 429.615 4.146 0 50 IIAA Oc1ccc(N2CCN(C(=S)Nc3ccc(Br)cc3Cl)CC2)cc1 17095115 WEJJXMSYQPODKM-UHFFFAOYSA-N 426.767 4.327 0 50 IIAA CCc1c(C)sc(NC(=O)[C@H]2C3CCC(CC3)[C@H]2C(=O)O)c1C(=O)NC1CCCC1 17098111 FPNWZPLAVVKTCI-JOCCRWCTSA-N 432.586 4.367 0 50 IIAA COc1ccc(-n2cc(CNCCSc3cnn[nH]3)c(-c3ccccc3Cl)n2)cc1 19730763 QANJIRYAKDATHP-UHFFFAOYSA-N 440.960 4.201 0 50 IIAA COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(Cc1ccc3nonc3c1)CC2 20454605 LPPXBAOXGALSKQ-UHFFFAOYSA-N 442.519 4.361 0 50 IIAA CCNC(=O)[C@@H]1C[C@H](NCc2ccc(C(F)(F)F)cc2)CN1Cc1ccccc1Cl 32508962 QKOGOGKTHBWIAG-ICSRJNTNSA-N 439.909 4.228 0 50 IIAA O=C(c1cc(=O)c2cc(Br)ccc2[nH]1)N(Cc1ccccc1)C[C@@H]1CCCO1 170626257 IDHKZHQGLONYHB-KRWDZBQOSA-N 441.325 4.112 0 50 IIAA Cc1cc(Br)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1C 225539725 MWXHLKNJFZJMQS-UHFFFAOYSA-N 437.403 4.194 0 50 IIAA O=C(COc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1)c1ccc(Cl)cc1 239175818 QRDLPSZMMSSSQB-PWCQDKJGSA-N 433.891 4.159 0 50 IIAA CCOc1ccc([C@H]2Cn3nc(-c4nc(-c5ccc(OC)c(OC)c5)no4)cc3CO2)cc1 263618552 UHZSGENUKXYANJ-JOCHJYFZSA-N 448.479 4.288 0 50 IIAA O=C(N[C@H]1CCc2cc(C(=O)O)ccc2NC1=O)OCC1c2ccccc2-c2ccccc21 958528058 RWQWJJJSVSWTIB-QHCPKHFHSA-N 442.471 4.177 0 50 IIAA CN1C(=O)c2ccccc2[C@@H]1CNC(=O)Nc1nnc(-c2ccc(C(F)(F)F)cc2)s1 1467139634 MXXIHPKILITYOE-HNNXBMFYSA-N 447.442 4.172 0 50 IIAA O=C(Nc1ccc(Br)cc1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 637068 LELLDCYVIKCGGG-HXUWFJFHSA-N 449.304 4.295 0 50 IIAA O=S(=O)(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc2ccccc2c1 1049437 RHMKQDYVYCWMMT-UHFFFAOYSA-N 444.578 4.205 0 50 IIAA Cc1ccc(NC(=O)C2=C(c3ccccc3)NC(=S)N[C@H]2c2ccc3c(c2)OCO3)cc1 1143363 XVPZMZHTLYTSCN-QHCPKHFHSA-N 443.528 4.293 0 50 IIAA Cc1ccc(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 1173448 HOKDMUUUHBRTKC-UHFFFAOYSA-N 442.968 4.469 0 50 IIAA CCCOc1ccc([C@@H]2C(C(=O)OC)=C(C)N=C3S[C@H](CC)C(=O)N32)cc1OCC 2502905 PSEBPVGPRWOXPN-IEBWSBKVSA-N 432.542 4.086 0 50 IIAA COc1ccc(-n2c(S)nnc2-c2cccc(OC(F)(F)C(F)F)c2)c(OC)c1 2791385 KMHLXSIRTUMFCU-UHFFFAOYSA-N 429.395 4.477 0 50 IIAA CCOc1ccc(N(Cc2ccc(C(=O)O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 6191415 KNSCMCLPUAYOCB-UHFFFAOYSA-N 425.506 4.487 0 50 IIAA Cc1ccc2c(nc3s/c(=C/c4ccc(-c5ccc6c(c5)COC6=O)o4)c(=O)n32)c1C 6459886 RZSYOFHPQXKDDV-KEBDBYFISA-N 428.469 4.004 0 50 IIAA CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccc(Cl)cc1 9264645 MSXLXKSOAYSKNN-UHFFFAOYSA-N 441.988 4.059 0 50 IIAA CCOc1ccc2nc(N3CCC(C(=O)NCc4cc5ccccc5[nH]4)CC3)nc(C)c2c1 12035195 ISGGBDHKCDCTJN-UHFFFAOYSA-N 443.551 4.351 0 50 IIAA CCOC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)Nc2cc(OC)ccc2OC)C1 12298325 BBYBSCKIVDYVSF-DEOSSOPVSA-N 426.513 4.124 0 50 IIAA COc1cc(CNCc2cccc(C)c2)ccc1OC[C@H](O)CN(C)C1CCCCC1 14962675 GWSMDOAHDLUZJU-XMMPIXPASA-N 426.601 4.298 0 50 IIAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)[C@H]2CCOC(C)(C)C2)C3)s1 14963090 RGSNLPOEHRLMIN-YOEHRIQHSA-N 431.529 4.382 0 50 IIAA COC(=O)c1ccccc1NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 16345445 YGPSYWWZKAXEFT-UHFFFAOYSA-N 429.520 4.412 0 50 IIAA O=C([C@H]1COc2ccc(Cl)cc2C1)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1 116493240 MAQDMYONXYMZKW-DOTOQJQBSA-N 441.890 4.486 0 50 IIAA COc1ccc([C@@H](C)NC(=O)c2cc3n(n2)C[C@@H](c2ccc(Cl)cc2)OC3)cc1OC 169759682 LBBYVAHERHRYJP-PEBXRYMYSA-N 441.915 4.316 0 50 IIAA O=C(COc1ccc(Br)cc1)NC[C@H](c1ccc(F)cc1F)N1CCCC1 227155920 RNUJXLSPZIJICM-LJQANCHMSA-N 439.300 4.059 0 50 IIAA O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 245240305 QUFLEUJBTUSCEY-CZYKHXBRSA-N 432.545 4.275 0 50 IIAA CC[C@@H](CC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1c1nccn1C)c1ccccc1 328590622 UXXCHQCFFVYXRE-AZUAARDMSA-N 426.561 4.124 0 50 IIAA CCc1ccc(-c2csc(NC(=O)[C@@H](C)N[C@H](C)C3CCN(C(=O)OC)CC3)n2)cc1 1875263016 ZBMQRVDPHQHCMK-HZPDHXFCSA-N 444.601 4.156 0 50 IIAA C[C@H]1CCCCN1CCCn1c(-c2ccc(Cl)nc2)nnc1N(C)CC[C@@H]1CCCO1 1875334860 IFFFCEVLCWGKRR-ICSRJNTNSA-N 447.027 4.263 0 50 IIAA COc1ccc(-c2cc(NC(=O)c3ccc(CNC(=O)OC(C)(C)C)cc3)ncn2)cc1 1875356933 SIQJIITZWYNSGW-UHFFFAOYSA-N 434.496 4.429 0 50 IIAA O=C(N[C@H](Cc1ccc(F)cc1)[C@H]1COc2ccccc2O1)c1ccc(-c2cn[nH]c2)cc1 2325839697 BLQKENQZBIKRGO-RCZVLFRGSA-N 443.478 4.397 0 50 IIAA COc1ccc(Cc2nnc(NC(=O)c3ccc(SC)cc3OC)s2)cc1OC 1128669 CPCZYZGLDVVERX-UHFFFAOYSA-N 431.539 4.129 0 50 IIAA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O 9349136 RMVWMINFIXUFJJ-JKSUJKDBSA-N 429.494 4.206 0 50 IIAA Cc1cc2c(c(-c3ccc4nc(C)ccc4c3)c1)O[C@H](CNC(=O)c1cc(C)nn1C)C2 12034271 ODEZPWHNHSHLEX-NRFANRHFSA-N 426.520 4.294 0 50 IIAA O=C(c1cccc(OC2CCN(Cc3cccn3-c3ccccn3)CC2)c1)N1CCCC1 12373435 MWZQKSJAGWAYSB-UHFFFAOYSA-N 430.552 4.152 0 50 IIAA COc1cc(-c2n[nH]cc2CN2CCCC[C@H]2CCn2ccnc2C)cc(OC)c1OC 12437414 GWAOYTHVBQTDQB-FQEVSTJZSA-N 439.560 4.052 0 50 IIAA O=c1c2c3c(sc2ncn1C1CCCC1)C[C@H](NCc1ccc(-n2cccn2)cc1)CC3 14989629 WFHDCGKJXVEWSC-GOSISDBHSA-N 445.592 4.406 0 50 IIAA COCC(=O)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OC[C@H]2CCCCO2)C1 14991380 XFOLAXAMUBLDMV-OAQYLSRUSA-N 445.943 4.322 0 50 IIAA COc1ccccc1CNc1ncnc2sc(C(=O)N(C)Cc3cscn3)c(C)c12 14996421 BNJQMKOPXBOEJU-UHFFFAOYSA-N 439.566 4.349 0 50 IIAA Cc1ccccc1NS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2C(=O)O)c1 16513429 SBWPREYUSXTVBK-UHFFFAOYSA-N 444.896 4.400 0 50 IIAA CCCn1ncc(CN2CCC[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c1C 22851632 DDIVFQUMAVDBJJ-HSZRJFAPSA-N 449.565 4.407 0 50 IIAA CCN(Cc1ccncc1)Cc1c(C(=O)N(C)CCc2ccccc2)nc2c(C)cccn12 55072248 SFJIENZSWARCHX-UHFFFAOYSA-N 441.579 4.375 0 50 IIAA C[C@H]1CN(c2ccc(NC(=O)N3CCC[C@@H](N(C)C(=O)OC(C)(C)C)C3)cc2)C[C@@H](C)O1 252587269 WXHTZBXZAHLIRN-LVCYWYKZSA-N 446.592 4.163 0 50 IIAA O=C(Nc1ccc(-c2ccccc2)nn1)N1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1 448352763 VQVVPAKTFCXZEC-GOSISDBHSA-N 444.470 4.744 0 50 IIAA C[C@H](c1nnnn1C1CCCCC1)S(=O)(=O)Cc1cc(F)c(C(F)(F)F)cc1F 488991682 CMBXYOMYOYRGFQ-SNVBAGLBSA-N 438.422 4.151 0 50 IIAA Cc1nc(C(=O)N2c3ccccc3CC[C@@H]2C(=O)Nc2ccccc2)nn1-c1ccccc1 731577903 VUXQSLQHKPGGPB-HSZRJFAPSA-N 437.503 4.176 0 50 IIAA CS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)nc3onc(C4CC4)c23)cc1 2325708515 SRVQQBUBDVBKJL-UHFFFAOYSA-N 433.489 4.423 0 50 IIAA Cc1cc(F)ncc1-c1cn(CCCCNC(=O)C(F)(F)/C=C/c2ccccc2)nn1 2325870789 OZYWERLWWMFWDD-MDZDMXLPSA-N 429.446 4.033 0 50 IIAA COc1ccc2[nH]nc(C(=O)Nc3ccc4ccn(Cc5ccc(CO)cc5)c4c3)c2c1 2325873356 FDTXOQNGTZCOKF-UHFFFAOYSA-N 426.476 4.319 0 50 IIAA Cc1cc(Cl)ccc1NC(=O)COC(=O)c1ccccc1I 954909 QZSJKEVQQGTWAS-UHFFFAOYSA-N 429.641 4.049 0 50 IIAA O=C(COC(=O)c1cc2ccccc2oc1=O)c1ccc(OC(=O)c2ccccc2)cc1 1165084 DNTDGOJPLBAOJC-UHFFFAOYSA-N 428.396 4.052 0 50 IIAA C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccc(Br)cc2)cc1 1197968 PCGDIZYBUGZCQS-CQSZACIVSA-N 437.359 4.265 0 50 IIAA O=C(NC[C@@H]1CCCO1)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 2228683 TZVMGQHYKZQKII-HOSYDEDBSA-N 434.871 4.167 0 50 IIAA CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)c2ccccc2)cc1 2984546 ZRYMDMFAHUYNGU-LJQANCHMSA-N 438.549 4.158 0 50 IIAA CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCOc1ccccc1-c1ccccc1 8856458 IAQQPKKCHJCVJZ-RUZDIDTESA-N 441.531 4.077 0 50 IIAA biogenic,in-vitro O=C(CC[C@H]1CCCN(CCCC(F)(F)F)C1)N1CCN(Cc2ccccc2)CC1 11874441 JTUCQPXOAUHTQE-OAQYLSRUSA-N 425.539 4.166 0 50 IIAA CCC(=O)N1CCOc2c(cc(-c3cc(C)c4c(OC)ccc(OC)c4n3)cc2OC)C1 11913630 ORFRYIVASHSDNB-UHFFFAOYSA-N 436.508 4.367 0 50 IIAA O=C(/C=C/c1cc(F)ccc1F)NC[C@@H]1Cc2cc(-c3cncnc3)cc(Cl)c2O1 11964627 BLUMTQBORFAOFY-YDZHWAMISA-N 427.838 4.208 0 50 IIAA O=C(NC[C@@H]1Cc2cc(Cl)cc(-c3ccc4[nH]ccc4c3)c2O1)c1cnn2cccnc12 12021505 QYPJRABZRGDHLP-SFHVURJKSA-N 443.894 4.265 0 50 IIAA COc1cc(-c2n[nH]cc2CN2CCC(Oc3cccc(C)c3)CC2)cc(OC)c1OC 12206901 MFDHKMOGCCLNDQ-UHFFFAOYSA-N 437.540 4.454 0 50 IIAA Cc1ccc([C@@H](C)CCN2CCC3(CC2)C[C@H]3C(=O)NCCc2nc3ccccc3n2C)o1 12246575 MYXITMYGPWTPBJ-FPOVZHCZSA-N 448.611 4.429 0 50 IIAA Cc1cccc(NC(=O)CCC2CCN(S(=O)(=O)c3cc(F)c(F)cc3F)CC2)c1 12437470 OHSXMARKOKPURI-UHFFFAOYSA-N 440.487 4.232 0 50 IIAA CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OC(=O)c1cccs1 15012090 KJMJZSHIKSIVKM-MOSHPQCFSA-N 448.525 4.136 0 50 IIAA Cc1ccc(S(=O)(=O)Cc2ccc(N(C)CS(=O)(=O)c3ccc(C)cc3)cc2)cc1 15776391 WWAZMAMTRBHROI-UHFFFAOYSA-N 443.590 4.145 0 50 IIAA COc1ccccc1N1CCN([C@@H]2CCCN(Cc3ccc4cccc(F)c4n3)C2)CC1 19223023 HZYWYIGCUCMWCW-JOCHJYFZSA-N 434.559 4.169 0 50 IIAA Cn1c(-c2ccccc2)nn(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1=S 55190157 GJYMWANMDABANZ-UHFFFAOYSA-N 433.503 4.417 0 50 IIAA Cc1ccc(N2C(=O)C[C@@H](N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 100817220 KKOLPWNHOANHJE-RUZDIDTESA-N 439.559 4.034 0 50 IIAA C[C@H](Sc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1)C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C 195529302 KWVQAKUXHIUMNS-ZPFYTHJMSA-N 447.624 4.451 0 50 IIAA O=C1CC[C@](CCC(=O)N2CCCC[C@H]2c2cccnc2)(Cc2ccc(Cl)cc2)N1 299777386 DNPAPCDGSXFBRT-URXFXBBRSA-N 425.960 4.460 0 50 IIAA O=C(NC1CCC2(CCOCC2)CC1)c1nn(-c2ccccc2F)cc1Br 1318999274 ZBFJUCHYKHTFDD-UHFFFAOYSA-N 436.325 4.243 0 50 IIAA O=C(OC[C@@H]1CCN(c2ccccc2)C1)c1ccc(NS(=O)(=O)c2cccs2)cc1 1875264895 XVJGEFKVELLOCJ-QGZVFWFLSA-N 442.562 4.232 0 50 IIAA C[C@@H]1Oc2c(C(=O)N3CCCN(C(=O)c4cccc5c4O[C@H](C)[C@@H]5C)CC3)cccc2[C@H]1C 2325722478 DEAPIFVKHPHSHD-CADBVGFASA-N 448.563 4.444 0 50 IIAA O=C(CN1CCO[C@H](c2cccc(Br)c2)C1)Nc1cnc2ccccc2c1 2325864217 JCWGWHQEPQNXNK-FQEVSTJZSA-N 426.314 4.009 0 50 IIAA Cc1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1Br 1089541 XDNNFUOMEHDOFV-UHFFFAOYSA-N 431.311 4.058 0 50 IIAA CCOc1ccc(NC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1 1143428 GXZUOCWPVAYLAG-UHFFFAOYSA-N 431.330 4.339 0 50 IIAA COCCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)cc1 2842087 DBFFFAKHVZDGDO-UHFFFAOYSA-N 430.961 4.094 0 50 IIAA COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)cc1OC 2981986 JTSPHMWARZTZRV-UHFFFAOYSA-N 449.488 4.344 0 50 IIAA COc1ccc(CCNC(=O)c2nc(SCc3ccccc3)ncc2Cl)cc1OC 8868247 WFPLRAYSJRGJKW-UHFFFAOYSA-N 443.956 4.412 0 50 IIAA COc1ccc(N2C(=O)CS[C@@]23C(=O)N(Cc2ccc(F)cc2)c2ccccc23)cc1 9225692 PJCHOSOCMNVAKK-DEOSSOPVSA-N 434.492 4.314 0 50 IIAA CN(Cc1cccs1)C(=O)C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C)C1=O 11813946 ZNAKKBQNNZSDBS-VWLOTQADSA-N 432.545 4.090 0 50 IIAA CCN1C(=O)C[C@](CC(=O)N2CCC[C@@H](c3ccccc3C)C2)(c2ccccc2C)C1=O 12156547 FCMLLMQAWUZORD-JIPXPUAJSA-N 432.564 4.116 0 50 IIAA O[C@@]1(c2ccccc2)CCN(Cc2c[nH]nc2-c2ccc3c(c2)OCO3)[C@H]2CCCC[C@@H]21 12317416 BCRBIMCWXKFKTH-AOJNWGRGSA-N 431.536 4.458 0 50 IIAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(C(=O)c2cn4ccsc4n2)C3)c1 14991219 LAXHBFUGPLJCLG-UHFFFAOYSA-N 435.505 4.115 0 50 IIAA O=C(CN1Cc2ccccc2O[C@H](c2ccsc2)C1)NCc1nc(-c2ccccc2)no1 42484243 CQSWUURSRNSTDS-NRFANRHFSA-N 446.532 4.050 0 50 IIAA CC(C)(C)OC(=O)N1CCC(Nc2nc(-c3ccc4c(c3)N=C(O)CO4)cs2)CC1 328595838 GGTDEEIZCUMYOU-UHFFFAOYSA-N 430.530 4.602 0 50 IIAA Cc1cc(N2CCC(NC(=O)NC[C@@H]3CC4c5ccccc5C3c3ccccc34)CC2)n[nH]1 439710904 UOZBSTXGNASCGB-UBSBWAOCSA-N 441.579 4.283 0 50 IIAA Cc1cc(-c2ccc(C)c(S(=O)(=O)N3CCC(c4nc(C(C)C)no4)CC3)c2)on1 952974941 CSIUDDNDJOWHEU-UHFFFAOYSA-N 430.530 4.033 0 50 IIAA CCOc1ccc([C@@H]2C[C@@H]2C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)cc1 1775964761 BQVJKFSOFDSSBH-RTFZILSDSA-N 442.581 4.248 0 50 IIAA COC(=O)c1ccc(F)c(CNC(=O)CCc2nc(-c3ccc(C(C)C)cc3)no2)c1 1875258788 WCSZNLWKRUOCAD-UHFFFAOYSA-N 425.460 4.035 0 50 IIAA CCOC(CCn1c(SCC(=O)c2ccc(F)cc2)nc2ccccc2c1=O)OCC 1129695 WNBJPHWPGLOYOW-UHFFFAOYSA-N 444.528 4.300 0 50 IIAA O=C(CSc1cn(CC(=O)N2CCCCC2)c2ccccc12)NCc1ccc(F)cc1 8589637 KQHHHGAPYNOLMU-UHFFFAOYSA-N 439.556 4.201 0 50 IIAA O=C(COC(=O)Cc1coc2ccc3ccccc3c12)Nc1nnc(-c2ccccc2)o1 9592995 KNJXREYSQNBQEX-UHFFFAOYSA-N 427.416 4.360 0 50 IIAA Cc1ccccc1C(=O)N[C@@H](C)c1nnc2n1CCN(Cc1cc3ccccc3s1)CC2 11814449 YIHVIMNWQXNXHE-SFHVURJKSA-N 445.592 4.351 0 50 IIAA COc1ccc2cc(CNCc3ccccc3Cl)c(N3CCC[C@@H](CO)C3)nc2c1 12047728 QZKOKTKYEMKUPK-QGZVFWFLSA-N 425.960 4.395 0 50 IIAA COc1ccccc1-c1ccnc(-n2ncc(C(=O)N(C)[C@@H](C)c3ccon3)c2C2CC2)n1 12047934 UNHBQZYWAFTSGC-HNNXBMFYSA-N 444.495 4.037 0 50 IIAA O=C(NC[C@@H]1CCCN(Cc2cc3c(cc2Cl)OCO3)C1)c1cc2ccccc2[nH]1 12049233 AKJSMCRPERXENG-HNNXBMFYSA-N 425.916 4.192 0 50 IIAA COc1cccc(OC)c1-c1cnnc(N2CCC[C@@H]2c2nc3ccc(Cl)cc3[nH]2)n1 12195709 LTNMWUWGADBMBT-QGZVFWFLSA-N 436.903 4.427 0 50 IIAA COc1ccc(OC)c(NC(=O)N(C)C[C@@H]2CCCN(CCc3ccc(F)cc3)C2)c1 12298659 BGJBKPDLYXUISV-IBGZPJMESA-N 429.536 4.261 0 50 IIAA C[C@H](CCn1cccn1)NCc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn12 12446955 ZWRPIEKLALQDQP-GOSISDBHSA-N 442.995 4.159 0 50 IIAA CCCCN(CCCC)c1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc2ccccc12 13778379 SBUNXBLZIOYWBK-UHFFFAOYSA-N 447.583 4.042 0 50 IIAA COc1ccc(CN2CCC[C@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)cc1O 20450260 HPRRPGXHKUZGAD-NRFANRHFSA-N 449.517 4.206 0 50 IIAA Cc1ccc([C@@H]2SC[C@@H]3C(=O)N(c4cnn(Cc5ccccc5F)c4)C(=S)N32)cc1 20607406 PVTUKFQWJXJMLM-CTNGQTDRSA-N 438.553 4.127 0 50 IIAA CCOC(=O)[C@@H]1C(=O)C[C@@](O)(c2cccc(Br)c2)C[C@H]1C=C(Cl)Cl 35327697 CNCGTYXOBKCLEY-TYFHEEPYSA-N 436.129 4.114 0 50 IIAA O=C(CN1Cc2ccccc2O[C@H](c2ccccc2F)C1)NC[C@@H]1OCCc2ccccc21 39356963 OBZXAGHFOPRKEZ-UIOOFZCWSA-N 446.522 4.192 0 50 IIAA O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)N3CCCN3[C@H]2C(=O)N1c1ccc(Cl)cc1Cl 138560446 RNYKEFUCTFADGF-RCCFBDPRSA-N 436.726 4.182 0 50 IIAA COC[C@H](CCCNC(=O)OC(C)(C)C)N[C@H]1CCN(c2ccc(C(F)(F)F)cc2)C1 225633240 NEGZSWKQGPVOFX-ROUUACIJSA-N 445.526 4.194 0 50 IIAA C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(Br)cc4)c3)C(=O)[C@H]21 239322019 JBCBMBMCISTXFL-VMDGZTHMSA-N 439.309 4.403 0 50 IIAA CN(CC(=O)Nc1ccccc1OC(F)F)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O 240871474 IKVIVPYVYSTGPV-CRAIPNDOSA-N 431.266 4.123 0 50 IIAA c1ccc(COCc2nnc(N3CCO[C@H](c4ccco4)C3)n2Cc2ccccc2)cc1 252490582 KXGNSEIFWYAESW-QHCPKHFHSA-N 430.508 4.214 0 50 IIAA Cn1cnc2cc(CC(=O)N[C@@H](c3ccc(F)c(F)c3)C(C)(C)N3CCCC3)ccc21 1875362091 QNZUBINQNIGGIM-QHCPKHFHSA-N 426.511 4.126 0 50 IIAA CCOc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1 995896 FMDKYQYDEWKRAG-UHFFFAOYSA-N 431.521 4.459 0 50 IIAA O=C(CN1C(=O)S/C(=C\c2ccc(Br)cc2)C1=O)Nc1ccccc1F 1176962 SNEVVJVNLRQTND-DHDCSXOGSA-N 435.274 4.263 0 50 IIAA O=c1[nH]c2ccc(S(=O)(=O)NC[C@@H](Cc3ccccc3F)c3ccccc3)cc2s1 1428849 CNCPMBYXAZZVJQ-QGZVFWFLSA-N 442.537 4.034 0 50 IIAA COC(=O)c1ccc([C@@H]2[C@H](Oc3ccc(OC)cc3)C(=O)N2CCc2ccc(F)cc2)cc1 1441255 AQXBQGYAFTXKCN-RPWUZVMVSA-N 449.478 4.195 0 50 IIAA CCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)NCC3CCC(C(=O)O)CC3)c(Cl)cc12 2114438 BXLNVDYRMWRFQD-NFOMZHRRSA-N 449.931 4.173 0 50 IIAA biogenic Cc1ccc(N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1 2990955 SQQONDIPDRJVMY-UHFFFAOYSA-N 434.627 4.147 0 50 IIAA COc1cccc(CN2CCC[C@H](c3ccnc(SCCN4CCCC4)n3)C2)c1OC 12217449 OYZIODDAVVDYRU-IBGZPJMESA-N 442.629 4.061 0 50 IIAA Cc1nc(N2CCN(c3ccccn3)CC2)nc2c1C(=O)C[C@@H](c1cccc(Cl)c1)C2 20102258 JSIQESDJMAHIRA-SFHVURJKSA-N 433.943 4.073 0 50 IIAA CN(Cc1cscn1)[C@@H]1CCc2c(sc3ncn(C4Cc5ccccc5C4)c(=O)c23)C1 20388591 PELVGRIABGMEJR-GOSISDBHSA-N 448.617 4.244 0 50 IIAA Cc1cccc(-n2c(=S)[nH]c(=O)c3c(C(F)(F)F)cc(-c4cnn(C)c4C)nc32)c1 20615558 UICBASNWKWJNGM-UHFFFAOYSA-N 431.443 4.479 0 50 IIAA Cc1oc(-c2cccc(Cl)c2)nc1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 22893396 MYYILOBVCYDOPK-UHFFFAOYSA-N 425.916 4.350 0 50 IIAA Cc1cccc(Nc2ccc(N3CCN(C(=O)Nc4ccc5ccccc5c4)CC3)nn2)n1 65362194 DARFWGVCMAPJFX-UHFFFAOYSA-N 439.523 4.431 0 50 IIAA Cc1ccc(NC(=O)c2ccc(Cn3ccn4nc5c(c4c3=O)CCCC5)cc2)cc1C 169760254 ZCDDCGJKIIBTPM-UHFFFAOYSA-N 426.520 4.292 0 50 IIAA CCOC(=O)c1c(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2CC[C@H]3O2)sc2c1CC[C@@H](C(C)(C)CC)C2 239439061 ZJPQDOHTGPAYAP-ARJPQFTPSA-N 445.581 4.133 0 50 IIAA COc1cc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(C)cc2C)ccc1O 245242143 CNEAOBOAPPBZSD-LZYPDUGYSA-N 438.568 4.324 0 50 IIAA CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N[C@@H]2C[C@H]3C[C@H]2[C@@H]2CCC[C@@H]32)cc1 248377396 GNTCUBPCBKLKKX-MTEHYEEQSA-N 426.586 4.337 0 50 IIAA CCC[C@]1(C(=O)O)CCN(Cc2csc(-c3ccc(C(F)(F)F)cc3)n2)C[C@@H]1O 1704336762 OPMJUEFRTGZTMO-LPHOPBHVSA-N 428.476 4.267 0 50 IIAA O=C(NC[C@@H]1[C@@H]2CCc3ccccc3[C@H]21)N1CCC(c2n[nH]c(-c3ccccc3)n2)CC1 1875263983 BAYXMNDFRVDQCN-YTFSRNRJSA-N 427.552 4.337 0 50 IIAA CCOc1cccc(-c2nc(-c3ccc(I)cc3OC)n(C)n2)c1 1875348790 CPAIGZKMWFVOKW-UHFFFAOYSA-N 435.265 4.161 0 50 IIAA O=C(CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1)NCc1ccco1 706602 AGVVBKZXYJBZPT-UHFFFAOYSA-N 429.505 4.029 0 50 IIAA CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C(=O)OC)cc3)C(=O)[C@H]12 1092982 OIRVXXYXCOYSQP-BAWWGMJKSA-N 437.495 4.434 0 50 IIAA Cc1nn2c(COc3ccc(NC(=O)COc4ccccc4)cc3)nnc2c2ccccc12 2438311 AWYZHXDASFIWOC-UHFFFAOYSA-N 439.475 4.182 0 50 IIAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(CSc3ccccc3)o2)c1 2708429 CAIXTKOFPDJSEP-UHFFFAOYSA-N 425.462 4.397 0 50 IIAA Sc1nnc(-c2ccc(Cn3cc(Cl)cn3)cc2)n1-c1cnn(Cc2ccccc2)c1 2808228 CWNXZGWIWWUSMJ-UHFFFAOYSA-N 447.955 4.366 0 50 IIAA CC(C)c1ccc(CN2CCc3nnc([C@@H](NC(=O)c4ccoc4)C(C)C)n3CC2)cc1 14994065 RLJNOXRDVYBBRT-QHCPKHFHSA-N 435.572 4.180 0 50 IIAA COc1ccccc1NC(=O)/C(=C/c1cccc(Br)c1)NC(=O)c1ccco1 15775524 OLFUYZQPUXEBMM-LGMDPLHJSA-N 441.281 4.460 0 50 IIAA Cc1ccc(OCCOc2ccc(Br)cc2/C=C2\SC(=N)NC2=O)cc1 15800276 MWWZCXIMXYNMNB-BOPFTXTBSA-N 433.327 4.354 0 50 IIAA CCC(=O)N(Cc1ccc(OC)cc1)Cc1cc2c(OC)ccc(OC)c2nc1N(C)C 20255580 GZQCPIOXRWQICQ-UHFFFAOYSA-N 437.540 4.265 0 50 IIAA CC(C)OCCCn1cnc2sc3c(c2c1=O)CC[C@H](NCc1cc(F)cc(F)c1)C3 20600284 DSHXCVUHCIYFAY-SFHVURJKSA-N 447.551 4.198 0 50 IIAA COCCN(Cc1cc2ccc(Cl)cc2nc1N(C)C)C(=O)c1ccc(OC)cc1 20775141 RGPTWXWZAUMRJK-UHFFFAOYSA-N 427.932 4.252 0 50 IIAA Cc1cccc(C(=O)NN2C(=O)[C@H]3[C@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)c1 137436198 DGIPIXVOSCFGRT-OJJQZRKESA-N 436.511 4.378 0 50 IIAA O=C(Nc1ccc2cc[nH]c2c1)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1 245255618 JGAJFXCWXVFBRT-JCNLHEQBSA-N 429.517 4.030 0 50 IIAA CCOC(=O)COc1cccc([C@H]2CC(c3ccc(OC)cc3)=NN2C(=O)c2ccco2)c1 253392504 DMKHQLKUTSZFJP-JOCHJYFZSA-N 448.475 4.222 0 50 IIAA CCN(CC)C(=O)COc1ccc(NS(=O)(=O)Cc2cccc(Cl)c2)cc1Cl 328596073 QSYKDOJVNOKGCX-UHFFFAOYSA-N 445.368 4.183 0 50 IIAA Cc1nc2cc(Cl)c(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3)cc2s1 464483988 ANBLYFLHOBXEJM-KRWDZBQOSA-N 435.958 4.050 0 50 IIAA CCc1c(NC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)cnn1-c1cccc(C(F)(F)F)c1 482681154 HNPPDUWGSYCTFZ-CQSZACIVSA-N 446.429 4.034 0 50 IIAA O=C(N[C@@H](C[C@@H]1C(=O)Nc2ccccc21)C(=O)O)OCC1c2ccccc2-c2ccccc21 713773569 JLKDRJNEVVDHFA-REWPJTCUSA-N 442.471 4.104 0 50 IIAA O=C(O)c1cc2c(s1)CCOC21CCN(C(=O)c2ccc([C@H]3CCCO3)s2)CC1 1857689719 WAGDCGBVFVJXKQ-CQSZACIVSA-N 433.551 4.064 0 50 IIAA COCCOc1cccc(NC(=O)[C@H]2C[C@@H](c3ccccc3)CN2C(=O)OC(C)(C)C)c1 1875315247 MQCCPVJWLLNVHR-DENIHFKCSA-N 440.540 4.444 0 50 IIAA CC(=O)Nc1ccc(C(=O)N(C)C[C@H](C)c2noc(-c3nc(Cl)sc3C)n2)s1 1875359074 SVGHWTAKQZWGPH-QMMMGPOBSA-N 439.950 4.051 0 50 IIAA COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCCC3)c(Cl)c2)cc1OC 881528 YZKKGFZUKLBBDF-UHFFFAOYSA-N 433.961 4.474 0 50 IIAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Br)cc2)N2C(=O)CSC2=N1 997648 IVHMKZFJYLCZJF-SFHVURJKSA-N 442.338 4.348 0 50 IIAA C[C@H](C(=O)NC1CCCCCC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1152573 HUAVFGYPDYOORK-GOSISDBHSA-N 430.570 4.472 0 50 IIAA CCOc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1 1156274 LDVJXCHPKHBUDV-UHFFFAOYSA-N 443.550 4.353 0 50 IIAA CN1CCC(N(C)C(=O)CC[C@@H]2CCCN(CC3=Cc4cc(Cl)ccc4OC3)C2)CC1 11934834 TZPATYRXRMHEIW-IBGZPJMESA-N 446.035 4.161 0 50 IIAA O=C([C@H]1CC(Cc2ccc3c(c2)OCO3)=NO1)N1CCC(Sc2ccc(F)cc2)CC1 12279863 AZYCVBZDQNZJKC-JOCHJYFZSA-N 442.512 4.025 0 50 IIAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3c(F)cccc3F)C2)c(OC)c1 12583441 SGAFDFDDHBTXMP-KRWDZBQOSA-N 432.511 4.291 0 50 IIAA COc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)Cc1ccc3c(c1)OCO3)C2 14994826 GXISOMJCIIJSBI-UHFFFAOYSA-N 437.517 4.425 0 50 IIAA Cc1cc(C)c2c(C(=O)N3CCC4(CC3)C[C@H]4C(=O)N3C[C@H](C)O[C@H](C)C3)cc(C)nc2c1 17838059 BUGRMIBCCOGXNX-VWPQPMDRSA-N 449.595 4.038 0 50 IIAA Cc1ccccc1CN[C@H]1CCc2c(sc3ncn(CCCOC(C)C)c(=O)c23)C1 19145119 ISOJCOKTUNNIQM-IBGZPJMESA-N 425.598 4.229 0 50 IIAA CC(C)n1cc(CN2CCC[C@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)cn1 19224025 XKZFVQHJIVWCAC-QFIPXVFZSA-N 435.538 4.269 0 50 IIAA C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1)c1ccccc1 20169600 CDWHYGPAHKQTDJ-FQEVSTJZSA-N 443.547 4.262 0 50 IIAA COc1cc(OC)c(CN2CCN(C/C=C/c3ccccc3)CC2)cc1Br 22942919 ALMFJANGVYPJGY-RMKNXTFCSA-N 431.374 4.297 0 50 IIAA O=C(Nc1ccc(F)c(F)c1)c1cc2n(n1)C[C@H](c1ccc(Br)cc1)OC2 169775367 URICFKMWTATQAC-GOSISDBHSA-N 434.240 4.448 0 50 IIAA CC(C)[C@@H]1CN(S(=O)(=O)c2ccc(CCNC(=O)C(C)(C)C)s2)c2ccccc21 446626524 CJHDMYBHWKCEMC-SFHVURJKSA-N 434.627 4.401 0 50 IIAA Cc1ccc(S(=O)(=O)c2nc(Cc3ccccc3)oc2N2C[C@H](C)O[C@H](C)C2)cc1 1857800342 DAOZWBSYSXVWCD-HDICACEKSA-N 426.538 4.020 0 50 IIAA CC1(C)c2ccccc2CCN1C(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O 1875305472 SJFFETBWZXUSQU-UHFFFAOYSA-N 429.545 4.445 0 50 IIAA C[C@@H]1Oc2c(C(=O)N3CCCN(C(=O)c4cccc5c4O[C@H](C)[C@H]5C)CC3)cccc2[C@@H]1C 2325722479 DEAPIFVKHPHSHD-MKXGPGLRSA-N 448.563 4.444 0 50 IIAA O=C(NCCCCn1cc(-c2cccnc2Cl)nn1)C(F)(F)/C=C/c1ccccc1 2325870653 JIBLDITZBFSFFJ-ZHACJKMWSA-N 431.874 4.239 0 50 IIAA O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccc(I)cc1 817406 YAECWTKJMQIDPE-UHFFFAOYSA-N 440.244 4.277 0 50 IIAA CCOC(=O)c1c(NC(=O)CSc2nnc(Cc3ccccc3)o2)sc(C)c1C 915421 NTMUPKVOXQUJPB-UHFFFAOYSA-N 431.539 4.246 0 50 IIAA CCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C(=O)O)cc1)C(Cl)(Cl)Cl 6077850 KLNHXRXDHYCJIA-CQSZACIVSA-N 440.780 4.064 0 50 IIAA Cc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1ccc2c(c1)C(=O)N(C)C2=O 12002413 UDENKPPQBZKNAI-RUZDIDTESA-N 449.510 4.490 0 50 IIAA O=C(c1cc(COc2ccc3c(c2)CCCC3)on1)N(Cc1ccccn1)C[C@H]1CCCO1 12436255 PUUAWLZFKDJNAI-HSZRJFAPSA-N 447.535 4.349 0 50 IIAA COc1ccc(CSc2nnc([C@H](Cc3ccccc3)NC(=O)C3CCC3)n2C)cc1 12453473 WGRPAGIUEGMYQX-NRFANRHFSA-N 436.581 4.316 0 50 IIAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1F)C1CCN(Cc2cnn(C)c2)CC1 14953835 OZRQIUGKRJZESI-QHCPKHFHSA-N 440.588 4.216 0 50 IIAA CCOC(=O)C[C@@H]1COCCN1Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1 20600934 LJSLJWXOUIVRDP-OAQYLSRUSA-N 435.524 4.033 0 50 IIAA O=C(N[C@@H]1CCCN(c2cc(-c3ccccc3)n[nH]2)C1)c1ccccc1Br 169753292 BQFOGWBYIMXSQJ-MRXNPFEDSA-N 425.330 4.238 0 50 IIAA O=C(N[C@@H]1CCN(c2cc(-c3ccc(F)cc3)n[nH]2)C1)c1cccc(OC(F)(F)F)c1 169754151 WPDDWTJOQGENIM-MRXNPFEDSA-N 434.393 4.123 0 50 IIAA O=C(NCCc1ccncc1)[C@@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2 169772752 IQMRBMJCLBFSSL-VWLOTQADSA-N 439.559 4.493 0 50 IIAA CC(C)(C)OC(=O)N[C@](C)(C(=O)Nc1ccc(O[C@H]2CCOC2)cc1)c1ccccc1 170614961 MRIIVWCRATZRMC-RDPSFJRHSA-N 426.513 4.233 0 50 IIAA CC(C)c1nc(CN2C[C@H]3CCC[C@@]3(c3nc(-c4cccnc4)no3)C2)c2ccccn12 225424594 ZUVAAPCODDKMAT-KBMIEXCESA-N 428.540 4.456 0 50 IIAA CO[C@H](C)c1noc(CN2CCN(c3cccc(OCc4ccccc4Cl)c3)CC2)n1 253415654 WGUDJDJFQIPDQL-QGZVFWFLSA-N 442.947 4.332 0 50 IIAA CN(Cc1ccccc1)[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 725241114 XXTJGHQEWVWSBD-DEOSSOPVSA-N 430.504 4.110 0 50 IIAA Cc1nc(O)c2c(n1)CN(c1ncnc3scc(-c4ccc(Br)cc4)c13)C2 1857531119 NIBQEXSRYHMLTN-UHFFFAOYSA-N 440.326 4.445 0 50 IIAA Cc1cccnc1C1(CNC(=O)[C@@H]2CCCN2c2ncc(C(F)(F)F)cc2Cl)CC1 1875260856 FFTYQGPSZCUQTE-INIZCTEOSA-N 438.881 4.274 0 50 IIAA O=C(COC(=O)[C@@H](O)c1cc(Cl)cc(Cl)c1)NC1c2ccccc2-c2ccccc21 1875346490 FQLKNFSPJMQFCN-QFIPXVFZSA-N 442.298 4.456 0 50 IIAA C[S@](=O)(=NC(=O)C[C@@H]1CCC(F)(F)C1)C1CCN(C(=O)c2ccc(CF)cc2)CC1 2332239048 USYDDSSRCBBZMN-BEIWTESXSA-N 444.519 4.211 0 50 IIAA CN(c1ccc(C(=O)N2CCc3ccccc3C2)cc1)S(=O)(=O)c1ccc(Cl)cc1 2875910 BBNHVOTURWDZFA-UHFFFAOYSA-N 440.952 4.364 0 50 IIAA CS(=O)(=O)N(Cc1ccc(C(=O)NCCSc2ccccc2)cc1)c1ccccc1 2931340 MMDUDGHGKYZABY-UHFFFAOYSA-N 440.590 4.175 0 50 IIAA CC(=O)c1ccc(OCc2cc(C(=O)N[C@@H](c3ccccc3)c3ccncc3)no2)cc1 11666281 MEXXHPYMUINFMP-DEOSSOPVSA-N 427.460 4.371 0 50 IIAA C[C@H](NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1)C12CC3CC(CC(C3)C1)C2 12383189 WRNFMPHOCUMKHB-GXSYWRQXSA-N 441.641 4.012 0 50 IIAA CCOC(=O)C1(CCOc2ccccc2)CCN(C(=O)Nc2ccccc2OC)CC1 12458761 RCRYWTPYZPYWPP-UHFFFAOYSA-N 426.513 4.342 0 50 IIAA COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN(CC(C)C)CC2 14753362 REPWYRXCLDUIGD-UHFFFAOYSA-N 437.584 4.131 0 50 IIAA O=C(Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H](C(=O)N2CCCCC2)CN(Cc2ccccc2)C1 14753703 MZFYVVXNRRAFQA-RPBOFIJWSA-N 445.607 4.265 0 50 IIAA COc1ccccc1OCC(=O)NC[C@H]1Cc2cc(-c3ccccc3C(C)=O)ccc2O1 14957369 TXCDOVXVAXNMNF-HXUWFJFHSA-N 431.488 4.064 0 50 IIAA COc1ccc(OC)c(NC(=O)N(C)C[C@@H]2CCCN(CCc3ccccc3OC)C2)c1 15073109 BZQOQRRKNJXPSI-IBGZPJMESA-N 441.572 4.131 0 50 IIAA O=C(OCC(=O)c1cccc2ccccc12)c1cccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1 16247469 JAPZSVDDRVUXPS-GOTSBHOMSA-N 439.467 4.335 0 50 IIAA O=C(Cc1ccccc1Cl)N1CCC(n2cc(-c3nc(-c4ccccc4)no3)nn2)CC1 169777545 BGRLJMKHGUJGPC-UHFFFAOYSA-N 448.914 4.055 0 50 IIAA COc1ccc([C@@H](NCc2ccc(OC)nc2)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1 170606805 VBUBCNLMYHSBJS-RBBKRZOGSA-N 427.545 4.329 0 50 IIAA CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3cccc(F)c3)[C@@H](c3ccsc3)C2)cc1 170618392 MYMCKNLCMRJSKR-HXUWFJFHSA-N 443.525 4.250 0 50 IIAA O=C(NCc1ccccc1)[C@@H](c1ccccc1)N1CCN(C(=O)c2ccccc2Cl)CC1 225495335 XKVWNRXCQNZUER-XMMPIXPASA-N 447.966 4.156 0 50 IIAA COc1ccc([C@H](CNC(=O)c2ccc3c(c2)nc(C(F)F)n3C)N2CCCCC2)cc1 225567198 SYFOMZOWUYLFDF-NRFANRHFSA-N 442.510 4.477 0 50 IIAA Cc1ccc([C@@H]2C[C@H](c3ccccc3)n3nc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)nc3N2)cc1 248097359 OCUDQRFWECVJDI-YUMYIRISSA-N 439.519 4.188 0 50 IIAA C[C@@H]1CCc2c(sc(NC(=O)C[C@@H](C)n3cc(Br)cn3)c2C(=O)O)C1 2325841317 OHPXALFRJIVXFO-NXEZZACHSA-N 426.336 4.120 0 50 IIAA Cc1ccc(C(=O)N=[S@@]2(=O)CCCN(C(=O)[C@@H](C)C(C)(C)C)CC2)c(F)c1Cl 2332239030 ULDRUPBBKRXZDR-GMYLUUGSSA-N 430.973 4.310 0 50 IIAA COc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)CSc1nnc(-c2ccco2)n1C 795561 CWXLRSXFVXCDFS-AWEZNQCLSA-N 426.542 4.495 0 50 IIAA CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(C(=O)OC)ccc1Cl 1066454 JDJWGXXRQBIOKI-UHFFFAOYSA-N 444.944 4.060 0 50 IIAA O=C(NCc1ccccc1)c1c(NC(=O)[C@H]2COc3ccccc3O2)sc2c1CCCC2 1157054 OKMOUNPSIVNYPQ-HXUWFJFHSA-N 448.544 4.335 0 50 IIAA COc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)NC[C@H]2CCCO2)CCCC3)cc1 1167635 JJYHHQMUXICTAX-LVMGUKCRSA-N 440.565 4.196 0 50 IIAA CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cccc(Cl)c2)ccc1Br 1230476 ZNQLGFLSRMVJSQ-UHFFFAOYSA-N 445.766 4.385 0 50 IIAA COc1cc([C@@H]2CC(=O)c3c([nH]c(C(=O)OC4CCCC4)c3C)C2)cc(OC)c1OC 1446140 NCJULDHFKQNZSP-AWEZNQCLSA-N 427.497 4.361 0 50 IIAA Cn1cc(Br)c(C(=O)Nc2nc(-c3ccc(OC(F)F)cc3)cs2)n1 2786191 DATARKPEVWMNGX-UHFFFAOYSA-N 429.246 4.160 0 50 IIAA O=C(NC[C@@H](c1ccccc1)N1CCCCCC1)c1cn(Cc2ccccc2Cl)nn1 11946321 ANRTUSAJMLPCOF-QHCPKHFHSA-N 437.975 4.327 0 50 IIAA COc1ccc(CN(C[C@H]2CCCO2)C(=O)CC2CCCC2)cc1OCC1(C)COC1 12038760 HXOCTTYNYJWBEL-OAQYLSRUSA-N 431.573 4.198 0 50 IIAA Cc1cc(-c2ccnc(-n3ncc(C(=O)N(C)Cc4ccon4)c3C3CC3)n2)c(C)s1 12077791 BWDFCFROBCSPBO-UHFFFAOYSA-N 434.525 4.145 0 50 IIAA COCc1c(C(=O)NCc2ccc(C)cc2)cnn1-c1nccc(-c2cc(C)sc2C)n1 12211995 CURRUOVJNQALJH-UHFFFAOYSA-N 447.564 4.392 0 50 IIAA COc1ccccc1CN1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1 12713293 RUVOBXPXOVUKTB-UHFFFAOYSA-N 434.540 4.136 0 50 IIAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)[C@@H]2CCOC(C)(C)C2)O3)n1 14994051 DVOKSEISTFPICB-CJNGLKHVSA-N 447.988 4.144 0 50 IIAA CC(C)=CCN1CCC([C@@]2(Cc3ccccc3Cl)NC(=O)N(CC3CC3)C2=O)CC1 14994223 MZQTYYPHDGMUOZ-XMMPIXPASA-N 429.992 4.261 0 50 IIAA COc1cc(/C=c2/sc3nc(-c4ccc(C)cc4)nn3c2=O)ccc1OCCC(C)C 26687535 TYEXNWQNOBMSCX-KGENOOAVSA-N 435.549 4.108 0 50 IIAA COc1ccccc1CCNC(=O)Cc1ccc(N2CCC(N3C[C@H]4CC[C@H]3C4)CC2)cc1 104310684 DVSVZJSOEVZAIY-NVQXNPDNSA-N 447.623 4.050 0 50 IIAA CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccsc3)[C@@H](c3ccccc3)C2)c1 170612503 MFGPZZYVGQNHEG-HXUWFJFHSA-N 425.535 4.111 0 50 IIAA COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@H](c2ccc(Cl)cc2)CN1C 230100338 MQDRWEFRQBWUBJ-KIVTUJJHSA-N 447.922 4.119 0 50 IIAA CCCc1ccc(OC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cc2)cc1 239308794 GZBMSJGLBGTBNB-RXOWOHSCSA-N 427.500 4.416 0 50 IIAA C[C@H]1CCCN(CCCCNC(=O)NCc2ccc(C(=O)N3CCCC[C@H]3C)cc2)C1 252452608 QYCFUCZZNWMFKY-LEWJYISDSA-N 428.621 4.013 0 50 IIAA C[C@H](NC(=O)[C@H]1CC(Cc2ccc3c(c2)OCO3)=NO1)c1cnc(-c2ccccc2)s1 299787328 WDDYKMLTAUGJGY-VBKZILBWSA-N 435.505 4.104 0 50 IIAA Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)CCc1nc(-c2ccc(F)c(C)c2)no1 918147918 BKBDYVSSLDYMRY-SIKLNZKXSA-N 434.515 4.260 0 50 IIAA NC(=O)c1ccc(-c2nc(COC(=O)c3cc(=O)c4ccc(Cl)cc4o3)cs2)cc1 1875345672 FNZVEPJVXYPNAN-UHFFFAOYSA-N 440.864 4.026 0 50 IIAA O=C(NCCc1ccccc1OCc1ccccc1)N1CCN(C(=O)c2cccs2)CC1 1875345857 KWJOGKCMEZAGOK-UHFFFAOYSA-N 449.576 4.037 0 50 IIAA C[C@H](C(=O)N1CC=C(c2ccc(F)cc2)C1)[C@@H](C)C(=O)N1CC=C(c2ccc(F)cc2)C1 2325742071 JIGUDHPKRNUKBP-HDICACEKSA-N 436.502 4.388 0 50 IIAA Cc1noc(C)c1[C@@H](C)CC(=O)N=[S@](C)(=O)C1CCN(c2nc3ccccc3o2)CC1 2332239026 UHDUCOKXHCNYPJ-AOYOOGHLSA-N 444.557 4.220 0 50 IIAA CC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)cc1 902413 SQGDJMREEZZFEC-UHFFFAOYSA-N 443.528 4.378 0 50 IIAA Cc1ccc(N2CCN(C(=O)c3cc4cc(Br)ccc4oc3=O)CC2)cc1C 1052556 RTVTYMFHJNJXBE-UHFFFAOYSA-N 441.325 4.135 0 50 IIAA O=C(c1cccs1)N1CCN(c2ccc(NC(=O)C(Cl)(Cl)Cl)cc2)CC1 1109598 RJOBBKXIUPUFFH-UHFFFAOYSA-N 432.760 4.019 0 50 IIAA COc1ccc(C(C)=O)cc1N1C(=O)[C@H]2C3c4ccccc4C(C)(c4ccccc43)[C@@H]2C1=O 1155723 MXFBBAZOZQMYPE-IOXNAGQWSA-N 437.495 4.469 0 50 IIAA O=C(NCc1ccccc1)/C(=C/c1ccco1)NC(=O)c1cccc(Br)c1 1158714 UMVPBDKEWSMPJP-UYRXBGFRSA-N 425.282 4.129 0 50 IIAA Cn1ccc(NC(=O)c2cc3nc(-c4ccc(Cl)s4)cc(C(F)(F)F)n3n2)n1 2791581 ZYYXJDVXBRMFJZ-UHFFFAOYSA-N 426.811 4.116 0 50 IIAA O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)NC1CCCC1 2868498 KFBCASCSTLJHCK-UHFFFAOYSA-N 427.353 4.248 0 50 IIAA O=C(Nc1ccc(I)cc1)c1ccc(I)cc1 8873065 QAQQNBXQWHHTOC-UHFFFAOYSA-N 449.029 4.148 0 50 IIAA O=C(Nc1ccccc1I)c1ccccc1I 9613262 VYRXKZJEAQPPEW-UHFFFAOYSA-N 449.029 4.148 0 50 IIAA COc1ccc(N[C@H]2CCCN(C(=O)c3cccc(-n4nc(C)cc4C)c3)C2)cc1OC 11937023 KAUNVANASZJPIL-NRFANRHFSA-N 434.540 4.223 0 50 IIAA COc1cccc(CC(=O)NC[C@@H]2CCC3(CCN(CCCc4ccccc4)CC3)O2)c1 12052699 BRBHIXFPTJWYTH-VWLOTQADSA-N 436.596 4.000 0 50 IIAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(C(=O)C2(C)CC2)CC1 12196914 HWFNZZHADAYWPT-QFIPXVFZSA-N 426.532 4.449 0 50 IIAA CCN(CC)CCN(C)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 12472281 QCWXULNSQBZGTK-UHFFFAOYSA-N 437.628 4.186 0 50 IIAA CCOC(=O)c1nn(Cc2ccccn2)c2c1CN(Cc1cccc3ccccc13)CC2 14749744 YZRKVCFQOQIXMF-UHFFFAOYSA-N 426.520 4.215 0 50 IIAA CC(=O)Nc1cc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3ccc(F)c(Cl)c3)n2)ccc1C 16648540 KPLOMOQRRBKTEQ-ZDUSSCGKSA-N 442.878 4.169 0 50 IIAA Cc1ccc2c(c1)CN(CC(=O)N[C@@H](C)c1c(C)nn(C)c1C)C[C@H](c1ccsc1)O2 39353903 IVACZMZUGLULSF-KSFYIVLOSA-N 438.597 4.220 0 50 IIAA COC(=O)C[C@@H](c1cccc(O)c1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 217610383 JOBMFOFXRSGPSV-IBGZPJMESA-N 432.428 4.272 0 50 IIAA biogenic CCOC(=O)C[C@](C)(NC(=O)Nc1cccc(C(=O)N(C)c2ccccc2)c1)C(C)C 225610855 NWFLVJFNUWEGIJ-DEOSSOPVSA-N 425.529 4.453 0 50 IIAA Cn1c(=O)n(C)c2cc([C@H]3CC(=O)Nc4cccc5c4c3cn5Cc3ccccc3)ccc21 263586476 UUETXZAELZAWKM-LJQANCHMSA-N 436.515 4.354 0 50 IIAA biogenic COc1ccc2c(c1)O[C@@H](C)CN(CC(=O)N[C@H](C)c1cnc(-c3ccccc3)s1)C2 299761786 NRWNGWFGMVQAMP-DLBZAZTESA-N 437.565 4.279 0 50 IIAA C[C@H]1CCCCN1CCC1CCN(C(=O)NCc2nc3cccc(Cl)c3n2C)CC1 483328334 ZCIKHIVHRDMCBT-KRWDZBQOSA-N 432.012 4.413 0 50 IIAA Cn1c(-c2nnc(O)c3ccccc23)nnc1N1CC[C@@H](c2ccc(C(F)(F)F)cc2)C1 800728617 WUVRLGWMXBJFBK-CQSZACIVSA-N 440.429 4.144 0 50 IIAA COc1ccc(OC)c(C(=O)COc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)c1 2084329478 OQHRAXOFGTVGMO-UHFFFAOYSA-N 432.428 4.445 0 50 IIAA O=C1CN(CCCN2CC(=O)Nc3cccc4c3[C@H]2CCC4)[C@@H]2CCCc3cccc(c32)N1 2325745576 UBQBSOJJFQUTJT-DHIUTWEWSA-N 444.579 4.040 0 50 IIAA CN1CCN(c2nc3ccccc3c(=NCc3ccc(Cl)cc3)[nH]2)Cc2cccnc21 2325866367 IRPJERCALPLZLV-UHFFFAOYSA-N 430.943 4.169 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)C2CCCCC2)cc1 658226 ADVSVHPWZWWPDZ-UHFFFAOYSA-N 434.989 4.288 0 50 IIAA Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)Nc1cccc(F)c1 808537 DTWZOHOJGQYYQF-UHFFFAOYSA-N 439.917 4.421 0 50 IIAA CCOc1ccc(N(CC(=O)Nc2ccc(F)cc2F)S(=O)(=O)c2ccccc2)cc1 1138540 HVRNXLAKZRZCQN-UHFFFAOYSA-N 446.475 4.198 0 50 IIAA CCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(OC)c3OC)N2C1=O 2496355 HONZJKPUWITUTD-SIKLNZKXSA-N 433.508 4.264 0 50 IIAA CSc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccccc4)n12)CCC3 2870407 DLTLPNDXUGZROU-UHFFFAOYSA-N 427.580 4.280 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)Cc2ccccc2)cc1 3004400 LARASQYZTMCTHB-UHFFFAOYSA-N 426.582 4.193 0 50 IIAA CCOC(=O)N[C@@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl 3130873 XDGNGDBLWAHFOW-SECBINFHSA-N 449.585 4.178 0 50 IIAA O=C(NCc1ccco1)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1 12191426 MAVAVOFPNZQOMF-UHFFFAOYSA-N 425.492 4.218 0 50 IIAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(C(=O)c2cc(C)oc2C)CC1 12588516 NYQULRWDRJTTBG-UHFFFAOYSA-N 437.500 4.223 0 50 IIAA Cc1ccccc1CCN1CCC(CN(C(=O)c2snnc2C)C2CCCC2)CC1 12713040 MIRHSSPZFLUHOM-UHFFFAOYSA-N 426.630 4.494 0 50 IIAA COc1cc(OC)c(NC(=O)N2CCN(Cc3ccccc3OC(C)C)CC2)cc1Cl 13323157 ZSURUUYADSHIPM-UHFFFAOYSA-N 447.963 4.494 0 50 IIAA COc1cc(/C=C2\SC(=N)NC2=O)ccc1OCCOc1ccc(Br)cc1 15800706 VWZGVNBNBOWRJH-BOPFTXTBSA-N 449.326 4.054 0 50 IIAA COc1cccc2c1OCC(CN1CCC[C@H](N3CCN(c4ccccc4C)CC3)C1)=C2 20472669 HTDYHDOZAPDHPG-DEOSSOPVSA-N 433.596 4.066 0 50 IIAA CC(C)(C)OC(=O)N1CCN(C(=O)CCCc2ccccn2)[C@H](c2cccc(F)c2)C1 225718622 JVAVVIAPCNKTKB-NRFANRHFSA-N 427.520 4.364 0 50 IIAA C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)N[C@H]2CCSc3ccccc32)cc1 248063049 DGNRCPDHLFRQQP-JXFKEZNVSA-N 430.595 4.217 0 50 IIAA CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3C)c(F)c2)ccn1 253533450 PAOKZJIFQMAOJE-UHFFFAOYSA-N 440.479 4.048 0 50 IIAA C[C@@H]1Cc2ccccc2N1C(=O)[C@@H]1CCCC[C@H]1C(=O)N1CC[C@@]2(C1)OCc1ccccc12 474444025 GJBJEPWYEVRKPA-XKDHNPFTSA-N 444.575 4.429 0 50 IIAA C[C@@H](NC[C@@H](O)c1ccccc1Br)c1ccc(NC(=O)c2ccncc2)cc1 775422539 MXRZFIHRAYALMS-QVKFZJNVSA-N 440.341 4.481 0 50 IIAA O=C(NCc1ccc(-c2ccc3ccccc3c2)cc1)c1nn(CCO)c(=O)c2ccccc12 1875351604 BVJBISPVGXEIHJ-UHFFFAOYSA-N 449.510 4.139 0 50 IIAA CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 643328 QGAHIHONRSFINH-UHFFFAOYSA-N 440.365 4.227 0 50 IIAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CCCc2ccccc21 1100017 RYNMCNMVILEEMJ-UHFFFAOYSA-N 427.529 4.457 0 50 IIAA CCCCn1c2ccccc2c2nnc(SCC(=O)Nc3nnc(C(C)C)s3)nc21 2751118 SVHMHELGVSYFDZ-UHFFFAOYSA-N 441.586 4.485 0 50 IIAA CC(C)c1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3)n2C)cc1 2841405 YGVWAINDXVRCEL-INIZCTEOSA-N 437.569 4.160 0 50 IIAA COC(=O)c1c(NC(=O)c2ccc(I)cc2)sc2c1CCCC2 2871330 ZVNTZRRHMNXJGY-UHFFFAOYSA-N 441.290 4.270 0 50 IIAA O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)NCc1ccco1 2887552 KUAWOADJPXOTRW-UHFFFAOYSA-N 439.320 4.098 0 50 IIAA COc1cc(NC(=O)COc2ccc(C)c(C)c2)ccc1NC(=O)COc1ccccc1 9225114 AAUNEYKJKBCJME-UHFFFAOYSA-N 434.492 4.347 0 50 IIAA COc1cc(CNCc2cc(F)ccc2C)ccc1OC[C@@H](O)CN(C)C1CCCCC1 11841518 OUDWWNXBZOYCJF-DEOSSOPVSA-N 444.591 4.437 0 50 IIAA COc1ccccc1-n1cc(CN2CCC3(CC2)C[C@H]3C(=O)NCCC2=CCCCC2)cn1 12037036 WXJODHRWVZZCEQ-QHCPKHFHSA-N 448.611 4.490 0 50 IIAA COc1ccc(CN2CCN(C(=O)c3cccc(-c4ccc(F)cc4)c3)CCC2=O)cc1 12208755 APNUPCBHSSIJRX-UHFFFAOYSA-N 432.495 4.376 0 50 IIAA COc1cc2c(cc1OC)[C@]1(Nc3c-2c(C)nn3-c2ccccc2)C(=O)Nc2ccccc21 13130653 KRLREJIMJXTRFO-SANMLTNESA-N 438.487 4.486 0 50 IIAA CCOC(=O)[C@@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cccc(OC)c2OC)C1 14980402 IQGMHSJKEPQWAV-XMMPIXPASA-N 445.943 4.385 0 50 IIAA CC(=O)Nc1cc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3ccc(C)c(Cl)c3)n2)ccc1C 16652608 PXXUKNNOBOKVQU-HNNXBMFYSA-N 438.915 4.339 0 50 IIAA COc1ccc(-c2nn(-c3ccccc3C)cc2CNCc2cn3cccnc3n2)cc1F 20149408 CRNCTFCXGUIZGS-UHFFFAOYSA-N 442.498 4.328 0 50 IIAA COc1ccc(CN2CCN(C(=O)c3ccc(-c4ccc(F)cc4)cc3)CCC2=O)cc1 20782814 IIQWRADHOAYMJJ-UHFFFAOYSA-N 432.495 4.376 0 50 IIAA Cc1n[nH]c([C@H](C)NC(=O)c2ccc(OC3CCN(CC(C)(C)C)CC3)c(Cl)c2)n1 67846802 SBUYMQUQWZLYJY-AWEZNQCLSA-N 433.984 4.147 0 50 IIAA COc1cccc([C@@H]2[C@@H](c3nc(-c4ccc(N(C)C)c(F)c4)no3)CC(=O)N2C2CC2)c1 445237495 XZVMDYSWEBCOFE-PGRDOPGGSA-N 436.487 4.170 0 50 IIAA Cc1ccc(Cn2cc(C(=O)N3CCC(F)(F)[C@@H](CO)C3)c(-c3ccc(C)cc3)n2)cc1 462689647 VRTCXPJNANMNFR-OAQYLSRUSA-N 439.506 4.305 0 50 IIAA CC(C)c1nc(N2CC3(CC3)C[C@H]2CNC(=O)c2cncc3ccccc23)c2cc[nH]c2n1 2325894994 IUIFLEXFDSDNLM-SFHVURJKSA-N 440.551 4.418 0 50 IIAA O=S(=O)(c1ccccc1)N(C[C@@H](O)CN1CCCCC1)c1cc(Cl)ccc1Cl 864229 WYOGSECFUCZJIY-KRWDZBQOSA-N 443.396 4.036 0 50 IIAA COc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(CCC(C)C)C2=O)cc1 1069952 SKKZNYSLUWOFTQ-HXUWFJFHSA-N 427.476 4.046 0 50 IIAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)NCc1ccccc1 1124888 DMANZASAHDJOSW-UHFFFAOYSA-N 435.936 4.448 0 50 IIAA Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCc3ccccc3C2)cc1 1158591 BOKPCMPHEOIMDY-UHFFFAOYSA-N 430.533 4.302 0 50 IIAA aggregator CCOc1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 1206288 FNQMVHPVVQXSET-UHFFFAOYSA-N 442.512 4.367 0 50 IIAA CS(=O)(=O)N(CC(=O)Nc1cccc(Br)c1)c1cccc2ccccc12 1220334 GZHQZAOHZJUBGC-UHFFFAOYSA-N 433.327 4.007 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)c2ccccc2F)cc1 2815538 WPXYPJPYNSVGFW-UHFFFAOYSA-N 430.545 4.336 0 50 IIAA CSc1cccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2C)c1 2891130 VUQZJFURWGVRMW-UHFFFAOYSA-N 448.610 4.345 0 50 IIAA CCc1ccc(N2CC3=C(C2=O)[C@@H](c2ccc(Br)cc2)NC(=O)N3C)cc1 9429426 UQPYLDMOGIHUFC-LJQANCHMSA-N 426.314 4.009 0 50 IIAA CSc1ccccc1OCc1cc(C(=O)N(Cc2ccncc2)C[C@@H]2CCCO2)no1 12307879 NSZFJIADGLHEAZ-SFHVURJKSA-N 439.537 4.192 0 50 IIAA O=S(=O)(c1ccccc1C(F)(F)F)N1CCC(CO)(Cc2ccccc2Cl)CC1 12573978 BYUOFIKNGBILLX-UHFFFAOYSA-N 447.906 4.365 0 50 IIAA CCOC(=O)c1nn(CCCc2ccccc2)c2c1CN(C(=O)[C@H]1CC1(CC)CC)CC2 14536817 NOPJEFGTUVTALK-OAQYLSRUSA-N 437.584 4.404 0 50 IIAA O=c1c2c3c(sc2ncn1CCCc1ccncc1)C[C@@H](NCc1ccccc1F)CC3 15005002 IWRIXKUCSVENGR-IBGZPJMESA-N 448.567 4.272 0 50 IIAA O=C(CCc1nnc(CCc2c[nH]c3ccccc23)o1)N1CCCC[C@H]1c1nccs1 15065800 FRLMDSRJGYTVRG-IBGZPJMESA-N 435.553 4.479 0 50 IIAA COc1ccc(N2C[C@H](C(=O)Nc3ccc(N4CCCCC4)c(Cl)c3)CC2=O)cc1 16217016 UQSOVJZGPYDANM-MRXNPFEDSA-N 427.932 4.331 0 50 IIAA Cc1ccc(-c2c(C)sc(NC(=O)[C@H]3C4CCC(CC4)[C@H]3C(=O)O)c2C(N)=O)cc1 17094965 PIYRNWOWYSNVGD-MUDYYLEHSA-N 426.538 4.206 0 50 IIAA CCOC(=O)[C@@H]1CCN(C(=O)[C@@H](C)Oc2ccc(Br)cc2)c2ccccc21 170602919 XPXLXJJIRJJHFJ-RDTXWAMCSA-N 432.314 4.300 0 50 IIAA Cc1cccc(Oc2ncccc2NS(=O)(=O)c2ccc(N3CCOC3=O)cc2)c1C 170636850 PGIMJTZWEQGFHQ-UHFFFAOYSA-N 439.493 4.248 0 50 IIAA Cc1ccc(NC(=O)C2CCC(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)CC2)cc1Cl 239203512 SNQKOBFWJCADOG-UKARCJTCSA-N 438.955 4.199 0 50 IIAA CCCCS[C@@H]1CCCC[C@@H]1OC(=O)CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 263586685 WXRHXRQJLTZHBC-YUVXSKOASA-N 432.630 4.045 0 50 IIAA biogenic NC(=O)COc1ccc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)cc1 409415625 UFIFTWSVZOTEIV-FQEVSTJZSA-N 443.478 4.167 0 50 IIAA O=C(C[C@H]1CCN(Cc2ccccc2)C1)NC[C@@](O)(c1ccc(Cl)cc1)C(F)(F)F 1875264167 JRWZGXDSNUMQSU-DYESRHJHSA-N 440.893 4.118 0 50 IIAA CN(C)c1ncc(Br)cc1C(=O)N[C@H]1CC[C@@H](c2nc3ccccc3[nH]2)CC1 1875334418 NLYDEEOPDYUYON-OTVXOJSOSA-N 442.361 4.243 0 50 IIAA CCOC(=O)c1csc(N2CCN(c3nc(C(F)(F)F)cc4ccccc34)CC2)n1 1875343509 LMHGELHCAPXQCV-UHFFFAOYSA-N 436.459 4.213 0 50 IIAA Cc1nn(-c2ccccc2)c2sc(C(=O)N(CC(=O)NCc3ccco3)C(C)C)cc12 1875374272 IALVMXNXAPCKOW-UHFFFAOYSA-N 436.537 4.155 0 50 IIAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)NC1CCCCC1 717478 UYDIVUALUZSYFN-UHFFFAOYSA-N 439.606 4.477 0 50 IIAA CCOc1ccc2nc(SCC(=O)Nc3cc4c(cc3C(C)=O)OCO4)sc2c1 2841065 YKJBNDOVQJNWPE-UHFFFAOYSA-N 430.507 4.357 0 50 IIAA COCCN(Cc1cccc(-n2cccn2)c1)CC1CCN(Cc2ccccc2OC)CC1 12024116 IONBTBFQAKONKA-UHFFFAOYSA-N 448.611 4.242 0 50 IIAA Cc1cc(C(=O)NC[C@@H]2CCCN(C(=O)Nc3ccc(Oc4ccccc4)cc3)C2)no1 12049863 UGTRHRCNMWCZFP-SFHVURJKSA-N 434.496 4.449 0 50 IIAA COc1ccc(-c2nn(-c3ccccc3)cc2CNCCSc2nccn2C)c(F)c1 12447102 ZFAAVFUSHPNQHS-UHFFFAOYSA-N 437.544 4.302 0 50 IIAA CC(C)=CCC[C@@H](C)CN1CCC2(CC1)C(=O)N(CCN(C)C)C(=O)N2CCC(C)C 14530565 INOTVUSSZRKMHO-JOCHJYFZSA-N 434.669 4.075 0 50 IIAA CC(C)c1cc(CNCc2cc(Cl)ccc2OC[C@@H](O)CN2CCCCCC2)on1 14950236 SERCDKFZZQUDLT-FQEVSTJZSA-N 435.996 4.357 0 50 IIAA O=C(CCN1Cc2ccccc2O[C@@H](c2ccccc2)C1)NCCc1cn2ccccc2n1 14998975 VPOJOZLVNDYPSW-RUZDIDTESA-N 440.547 4.019 0 50 IIAA COc1cc(C(=O)Nc2ccc(C(=O)N3[C@@H](C)CCC[C@H]3C)cc2)cc(OC)c1OC 16425024 KPBWXBSOBVVWTG-IYBDPMFKSA-N 426.513 4.368 0 50 IIAA CCc1nn2c(ncc3c(=O)n(-c4cc(OC)ccc4OC)ccc32)c1-c1ccccc1 19818851 DPOJBNVRVBVJSZ-UHFFFAOYSA-N 426.476 4.280 0 50 IIAA O=c1[nH]c(=S)n(C[C@@H]2CCCO2)c2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c12 20603731 TTYFHCVEHWBDLG-LBPRGKRZSA-N 425.407 4.458 0 50 IIAA Cc1ccc2occ(CN(C)C3(c4nnnn4-c4ccccc4)CCCCC3)c(=O)c2c1 22077974 AOOGGVCKXXTDCY-UHFFFAOYSA-N 429.524 4.369 0 50 IIAA c1ccc2c(c1)CC(N1CCC(CN(Cc3nc4ccccc4[nH]3)C[C@H]3CCCO3)CC1)C2 23339356 UJKWQZDYNYYHKD-RUZDIDTESA-N 444.623 4.423 0 50 IIAA Cc1cccc(-c2[nH]c(C34CCC(C(N)=O)(CC3)CC4)nc2-c2ccc3c(c2)OCO3)n1 38731893 JUHTXZGCTPDXRU-UHFFFAOYSA-N 430.508 4.253 0 50 IIAA COc1ccccc1NC(=O)N1CCN(c2nc(C)cc(Nc3ccc(C)cc3)n2)CC1 65362817 UAPNLOIFLVBDAQ-UHFFFAOYSA-N 432.528 4.200 0 50 IIAA O=C(Nc1cccc(C(=O)N2CCC[C@@H](Cn3cnc4ccccc43)C2)c1)c1ccco1 170599108 GCCOYLKUUANYKM-GOSISDBHSA-N 428.492 4.434 0 50 IIAA CC(=O)N[C@H](CC(=O)NCc1ccc(CN2C[C@@H](C)C[C@@H](C)C2)cc1)c1cccs1 229757501 HXEBVYNIIOWXIV-KGVIQGDOSA-N 427.614 4.110 0 50 IIAA O=C(NCCCOC1CCCCC1)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1ccc(F)cc1 247385513 KCSIKRRYSPOGPN-PTUXOGIPSA-N 430.564 4.455 0 50 IIAA CC1(C)CC(=O)c2c(O)cc(OCC(=O)N3CCCC[C@H]3c3nc4ccccc4[nH]3)cc2O1 253413143 TXPSMVHSAJQDJG-SFHVURJKSA-N 449.507 4.145 0 50 IIAA biogenic O=C(N[C@@H]1CCO[C@H]1c1ccc(Cl)cc1)N1CCC(O)(Cc2ccc(F)cc2)CC1 483236316 MCJGMJMYVQWSBN-RTWAWAEBSA-N 432.923 4.088 0 50 IIAA Cc1csc([C@H]2CCN(C(=O)Nc3ccc(C(=O)NCCc4ccccc4)cc3)C2)n1 1476037101 GCBCSINPUBONJE-FQEVSTJZSA-N 434.565 4.445 0 50 IIAA N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@H](c1ccccc1)N1CCc2sccc2C1 1875351522 ZIVZKRZXXKJVIL-ISKFKSNPSA-N 444.604 4.015 0 50 IIAA C[C@H](C(=O)Oc1ccc2c(c1F)CCC2=O)[C@H](C)C(=O)Oc1ccc2c(c1F)CCC2=O 2325733330 GHJSCRJKKJILLY-RYUDHWBXSA-N 442.414 4.006 0 50 IIAA COC(=O)[C@@H](OC(=O)c1ccc(NC(=O)NC(C)(C)C)cc1O)c1ccc(Cl)cc1 2325826554 FPJYKBMPNFDUKH-KRWDZBQOSA-N 434.876 4.037 0 50 IIAA CSc1ccc(C(=O)N2CCC([S@@](C)(=O)=NC(=O)c3ccoc3C(C)C)CC2)o1 2332238479 AQZBWLGGEXCGRD-GDLZYMKVSA-N 438.571 4.261 0 50 IIAA COC(=O)c1cc(Cl)c(NC(=O)COc2ccc(C)cc2Br)cc1OC 622613 CPQZVGGGQBIXBD-UHFFFAOYSA-N 442.693 4.224 0 50 IIAA Cc1cccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 1012509 KOHYBLDFJZOONU-UHFFFAOYSA-N 428.941 4.478 0 50 IIAA O=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1ccco1 1078907 PBYMITDELDGYPE-OAQYLSRUSA-N 426.266 4.050 0 50 IIAA Cc1ccc(N(C[C@H](O)CN(CC(C)C)CC(C)C)S(=O)(=O)c2ccccc2)cc1 2208446 QUAOUNGODPVTST-HSZRJFAPSA-N 432.630 4.165 0 50 IIAA CC(C)(C)OC(=O)C[C@@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 2577887 LZDHCALVMGCTSL-MRXNPFEDSA-N 439.508 4.490 0 50 IIAA O=C(CSc1nnc(Cc2ccccc2)o1)Nc1c(F)cc(F)cc1Br 2848384 WPFXEWCONRDBIU-UHFFFAOYSA-N 440.269 4.432 0 50 IIAA CSc1nnc2c(n1)O[C@@H](c1cccc(Br)c1)N(C(C)=O)c1ccccc1-2 2878299 FMSPDHXQGOBMKZ-SFHVURJKSA-N 443.326 4.467 0 50 IIAA CCSCc1nnc(SCC(=O)Nc2cc(C)c(C)cc2Br)n1C 2879765 CZCMSUUVNMCGNU-UHFFFAOYSA-N 429.409 4.178 0 50 IIAA COc1ccc(C(NC(=O)c2ccccc2OC)c2ccc(OC)c(OC)c2)cc1OC 2943989 QPYLSBCEHQZJHL-UHFFFAOYSA-N 437.492 4.249 0 50 IIAA COc1ccc(F)c(CN2CCC(Oc3cc(OC)ccc3C(=O)N3CCCC3)CC2)c1 11952340 XMALDVAMGCIHDC-UHFFFAOYSA-N 442.531 4.122 0 50 IIAA CC(C)Oc1ccc(CN2CCC([C@]3(C)NC(=O)N(Cc4ccsc4)C3=O)CC2)cc1 12042687 LDQZGOACVTUOSC-DEOSSOPVSA-N 441.597 4.258 0 50 IIAA CCN1CCC[C@H]1CNC(=O)CCC1CCN(Cc2ccccc2C(F)(F)F)CC1 12303552 NAIAFWATWVDJDV-FQEVSTJZSA-N 425.539 4.298 0 50 IIAA COc1cc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCCN2CCCC2=O)ccc1F 12593932 UZWLKPUYUWNUNZ-SANMLTNESA-N 449.526 4.192 0 50 IIAA CCOC(=O)[C@@H]1C(=O)OC(C)(C)[C@H]1[C@H](C(=O)c1ccc(Br)cc1)C(C)C 15320954 JKYWIBVRPSOIRT-OAGGEKHMSA-N 425.319 4.035 0 50 IIAA COc1ccc(C)cc1NC(=O)N1CCC[C@@H](CCC(=O)N(C)CCc2ccccn2)C1 19145086 AHPHLAZAVQDDOS-FQEVSTJZSA-N 438.572 4.124 0 50 IIAA CC[C@]1(C(=O)c2ccc(C)cc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)OC 100115731 IWAZIUKVVBHKEO-YHYVQYDKSA-N 443.293 4.212 0 50 IIAA O=C([C@@H]1C[C@H]1c1c(F)cccc1F)N(c1ccc(O)cc1)S(=O)(=O)c1ccccc1 170629419 BXQKQMOXZPUSJU-QZTJIDSGSA-N 429.444 4.196 0 50 IIAA CCCCCOC(=O)[C@H]1[C@@H]2C(=O)N([C@@H](C)c3ccc(Br)cc3)C[C@@]23C=C[C@H]1O3 226889072 NEOIYXVIDPNKRZ-QAMYQUNZSA-N 448.357 4.026 0 50 IIAA COCCn1ccc2c(OCC(=O)N3CCc4[nH]c5ccc(Cl)cc5c4C3)cccc21 263588274 RAVBLXOHXGKVJN-UHFFFAOYSA-N 437.927 4.386 0 50 IIAA O=C(NC[C@]1(O)[C@H]2[C@H]3C[C@@H]4[C@H]5[C@@H](C[C@H]42)[C@@H]1[C@@H]53)c1ccc(-c2ccccc2OC(F)(F)F)o1 427996549 OOUOZJJKSWVOLL-YWSXFXLPSA-N 445.437 4.084 0 50 IIAA C[C@H](NC[C@H](O)c1ccccc1Br)c1ccc(NC(=O)c2ccncc2)cc1 775422538 MXRZFIHRAYALMS-BTYIYWSLSA-N 440.341 4.481 0 50 IIAA CN1Cc2cc(-c3csc(NC(=O)[C@H]4C[C@@H](c5ccccc5)OC4=O)n3)ccc2NC1=O 809802134 PONMSTWIFPPTIO-APWZRJJASA-N 448.504 4.030 0 50 IIAA C[C@@H](NC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc2nc(O)oc2c1 1479054617 CYGSQOJCFWDICO-CYBMUJFWSA-N 434.418 4.145 0 50 IIAA C[C@@H](C1CC1)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(NCCN(C)C)nc21 1772820611 GHRNSZVMIARHIS-AWEZNQCLSA-N 447.509 4.402 0 50 IIAA COc1ccc(C)cc1/C=C/C(=O)N[C@@H](c1ccccc1)c1cccc(S(C)(=O)=O)c1 1875260881 YSDKQYARKGYPLW-CDIAOGBUSA-N 435.545 4.326 0 50 IIAA Cc1noc(C)c1-c1cs/c(=N\c2ccc3c(c2)OCO3)n1[C@H](C)CO[C@H]1CCOC1 1875262029 YXLAOHLDLFWSPD-FOULKMKVSA-N 443.525 4.149 0 50 IIAA CCc1ncnc(N(C)CC2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)c1F 1875330101 MHRHBKXGTCSBIR-UHFFFAOYSA-N 429.927 4.301 0 50 IIAA C[C@@H]1Oc2c(C(=O)N3CCCN(C(=O)c4cccc5c4O[C@H](C)[C@@H]5C)CC3)cccc2[C@@H]1C 2325722481 DEAPIFVKHPHSHD-SEXKYXSUSA-N 448.563 4.444 0 50 IIAA CCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)sc2c1CCCC2 648721 XGYXGWYEWXERHZ-UHFFFAOYSA-N 441.475 4.146 0 50 IIAA COc1ccc(CCNC(=O)[C@H](C)Oc2ccc(C(=O)c3ccccc3)cc2)cc1OC 1124697 FBBZNWPFZHQEQA-SFHVURJKSA-N 433.504 4.061 0 50 IIAA CCCC(=O)N(c1ccc2oc(C)c(C(=O)OC)c2c1)S(=O)(=O)c1ccc(OC)cc1 1130099 SIQRZWPLIZVFJM-UHFFFAOYSA-N 445.493 4.058 0 50 IIAA Cc1cc(C)cc(OCC(=O)Nc2sc3c(c2C(=O)NC[C@H]2CCCO2)CCCC3)c1 1132325 BTRCQKWBZOAXLP-QGZVFWFLSA-N 442.581 4.170 0 50 IIAA CCOc1ccc(S(=O)(=O)N2CCS[C@@H]2c2ccc(Br)cc2)cc1 1194640 JYAQKFJXIOSXGC-QGZVFWFLSA-N 428.373 4.284 0 50 IIAA Cc1ccc(C(=O)O)cc1NC(=O)c1cccc(C(=O)Nc2cc(C(=O)O)ccc2C)c1 1208592 WYYBGYRMWUDKDN-UHFFFAOYSA-N 432.432 4.204 0 50 IIAA CC(C)CNC(=O)c1c(NC(=O)c2ccc(COc3cccc4ccccc34)o2)cnn1C 2730862 YUHJAOKBYFGGFC-UHFFFAOYSA-N 446.507 4.383 0 50 IIAA O=C(Nc1ccccc1C(=O)NCc1ccco1)c1ccc(I)cc1 2877971 SQMSJTRLVNYMSG-UHFFFAOYSA-N 446.244 4.067 0 50 IIAA CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C(C)=O)c3ccccc32)cc1 8989888 KWTVZVHIEDZXNN-MSVKLTOBSA-N 437.495 4.225 0 50 IIAA biogenic CCOC(=O)[C@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cn3cc(C)ccc3n2)C1 12438772 FXILCVPHBIFKMH-DEOSSOPVSA-N 439.943 4.324 0 50 IIAA COc1ccc(CNCc2cccc(F)c2)cc1OC[C@H](O)CN1CCCCCCC1 12714021 OXWNKXIGRPBBSD-HSZRJFAPSA-N 430.564 4.130 0 50 IIAA COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c1 16115910 IZQUDOXOXOQEBQ-UHFFFAOYSA-N 426.494 4.065 0 50 IIAA O=C(CCc1nnc(Cc2ccc3c(c2)OCO3)o1)NCC1(c2ccccc2)CCCCC1 23367702 LXUQYWOHBQZQTH-UHFFFAOYSA-N 447.535 4.340 0 50 IIAA O=C(NCCC1CCN(c2ccncc2)CC1)N[C@@H](CO)c1c(Cl)cccc1Cl 1875261914 WATLZVVPQBKCTP-IBGZPJMESA-N 437.371 4.028 0 50 IIAA Cn1ncc2cc(CC(=O)N[C@@H](c3ccc(F)c(F)c3)C(C)(C)N3CCCC3)ccc21 1875362065 PDPLGMOXZIPMTR-QHCPKHFHSA-N 426.511 4.126 0 50 IIAA Cc1cccc(C)c1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1 1128268 LMBLKKYNOOOLLY-UHFFFAOYSA-N 426.513 4.272 0 50 IIAA Cc1ccc(NC(=S)NC(=O)c2cc(I)ccc2Cl)cc1 1181531 QHHUJHYJUBBTEH-UHFFFAOYSA-N 430.698 4.380 0 50 IIAA CCOc1ccc(NC(=O)CN(c2ccccc2CC)S(=O)(=O)c2ccccc2)cc1 2964318 NYPQAEPRNRVIRU-UHFFFAOYSA-N 438.549 4.482 0 50 IIAA O=C(NC[C@H]1Cc2c(F)ccc(-c3ncccn3)c2O1)[C@H]1CCCc2c1[nH]c1ccccc21 11971870 HUTDRTUXNOINCI-QAPCUYQASA-N 442.494 4.304 0 50 IIAA O=C(Nc1ccc(N2CCC(NCCCn3nnc4ccccc43)CC2)cc1)C1CCCC1 12152646 RTQVVRLHISKFJG-UHFFFAOYSA-N 446.599 4.209 0 50 IIAA COc1ccccc1-c1nc2cc(C(=O)NCc3ccccc3F)cc(NC(C)=O)c2n1C 12248163 AXIVXZSPKPYZDP-UHFFFAOYSA-N 446.482 4.276 0 50 IIAA Cc1ccc(C2(c3noc(CN4CCCN(C(=O)c5ccco5)CC4)n3)CCCC2)cc1 12571245 CHQVSHCFLUNBEY-UHFFFAOYSA-N 434.540 4.179 0 50 IIAA CN(Cc1ccco1)C(=O)c1nn(C)c2c1C[C@@H](N(C)Cc1cc3ccccc3s1)CC2 14541608 KNWVAJCGZOPLEV-SFHVURJKSA-N 448.592 4.489 0 50 IIAA COc1ccccc1NC(=O)c1c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)sc2c1CCC2 19631808 FPZFWZSFRGEOFJ-UONOGXRCSA-N 440.521 4.103 0 50 IIAA COc1ccc(OC)c(CN2CCC[C@H](N3CCN(c4cccc(Cl)c4)CC3)C2)c1 19733299 KHEAKCRCHRSBLW-QFIPXVFZSA-N 429.992 4.144 0 50 IIAA COc1ccc(OC)c(CN(C)[C@@H](c2ccccc2)c2nnnn2-c2ccccc2C)c1 22077875 XVGGJKGWPMWBEW-DEOSSOPVSA-N 429.524 4.209 0 50 IIAA O=C(Oc1ccc(Br)cc1)c1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 95483118 GWDYMXIQIXUHKC-HDICACEKSA-N 428.282 4.348 0 50 IIAA CCOC(=O)c1c(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccccc1 239347303 MRNNTRDTRGGCCM-UOVPBQLFSA-N 425.506 4.362 0 50 IIAA CCc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(O)c(OC)c4)[C@H]3C2=O)cc1 239415462 UNADECRQZGYGGY-TZRRMPRUSA-N 444.487 4.014 0 50 IIAA COC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1Cc1ccccc1 241231183 KSWGKAGGZZCORZ-FQEVSTJZSA-N 426.513 4.062 0 50 IIAA C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1C(=S)Nc1ccc(C(N)=O)cc1)OCCO3 726453505 IDGHZVLBTHQGJD-OAHLLOKOSA-N 437.565 4.142 0 50 IIAA COc1cccc(C2CCN(C(=O)C[C@](O)(c3nc(C)cs3)C(F)(F)F)CC2)c1 748243044 WNZSSLDHMBJGHN-IBGZPJMESA-N 428.476 4.006 0 50 IIAA COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC2CCCC2)ccc1OCc1ccccc1 861098 IMLPCQCJJWPCHJ-QHCPKHFHSA-N 436.508 4.388 0 50 IIAA COc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cccs4)cc3n2)cc1Cl 1151779 VGWSYAFOSPURMM-UHFFFAOYSA-N 443.941 4.271 0 50 IIAA COc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC 2244145 XJRGWWYKCGWQHH-JOCHJYFZSA-N 447.487 4.238 0 50 IIAA in-vitro COc1ccc(NC(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)c(OC)c1 2698155 FOMHZUSUQSYFLM-INIZCTEOSA-N 426.416 4.164 0 50 IIAA CCOC(=O)c1c(NC(=S)NCc2cc(C)n(C)n2)sc(C)c1-c1ccccc1 2852301 SSVVFEVNLKCRFA-UHFFFAOYSA-N 428.583 4.429 0 50 IIAA Cc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccc(C)cc2)cc1 2978978 BUKPBXGPGGMZSS-UHFFFAOYSA-N 434.561 4.084 0 50 IIAA Cc1ccc2[nH]c(SCC(=O)NC[C@H]3Cc4cc(-c5ncccc5C)ccc4O3)nc2c1 11971715 LMMGNTIMISRVEK-LJQANCHMSA-N 444.560 4.454 0 50 IIAA O=C(c1ccc2ccccc2c1)[C@H]1CCCN(C(=O)CCn2cnc3ccccc3c2=O)C1 12432074 YMJGCNVYSYJNGH-QFIPXVFZSA-N 439.515 4.061 0 50 IIAA CCOC(=O)N1CCC(N2CCC[C@@H](CCC(=O)Nc3ccc(OC)cc3C)C2)CC1 12702608 JZILQRQKEIQDIJ-IBGZPJMESA-N 431.577 4.055 0 50 IIAA COc1ccccc1CCn1cnc2sc3c(c2c1=O)CC[C@@H](N1CCC(C)CC1)C3 14989729 SBSPNZVSBPRBEH-LJQANCHMSA-N 437.609 4.299 0 50 IIAA CCCO[C@H]1CCCN(Cc2c(C(=O)N(C)CCc3ccccc3)nc3sccn23)C1 15072136 SECAFYFUNMBPDZ-FQEVSTJZSA-N 440.613 4.102 0 50 IIAA Cc1ccc([C@H]2SC[C@H]3C(=O)N(c4cnn(Cc5ccccc5F)c4)C(=S)N32)cc1 20607405 PVTUKFQWJXJMLM-PZJWPPBQSA-N 438.553 4.127 0 50 IIAA O=C(NC1(c2nc(-c3ccsc3)no2)CCCCC1)[C@@H]1CC(=O)N(c2ccccc2)C1 77197558 MIKNJMNCHWTKHM-QGZVFWFLSA-N 436.537 4.127 0 50 IIAA COc1ccc(N2O[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3[C@H]2c2ccccc2)cc1 239275136 BFWHVTSVWUKBED-BDTNDASRSA-N 434.879 4.400 0 50 IIAA COc1ccccc1N1CCN(C2CCN(c3nc(C)c4cc(C)c(F)cc4n3)CC2)CC1 299761736 NHPNQZHFCGDGIC-UHFFFAOYSA-N 449.574 4.185 0 50 IIAA COC(=O)c1c(N[C@@H](NC(=O)C(C)C)C(Cl)(Cl)Cl)sc2c1CCCC2 822187 IDAFCHSLEMRJGQ-OAHLLOKOSA-N 427.781 4.294 0 50 IIAA CC[C@]1(C(=O)c2ccc(C)cc2)[C@@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)OC 4110843 IWAZIUKVVBHKEO-WTOYTKOKSA-N 443.293 4.212 0 50 IIAA CCOC(=O)[C@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cn3ccsc3n2)C1 11935792 UGBHAOAPQBJBNI-NRFANRHFSA-N 431.945 4.077 0 50 IIAA COc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)CSc2ccncc2)CC3)cc1Cl 12078513 JSCOMFZYJZXCEL-QGZVFWFLSA-N 445.972 4.103 0 50 IIAA CSc1ccc(-c2ccc3c(c2)C[C@@H](CNC(=O)[C@H](CC(C)C)NC(C)=O)O3)cc1 12245561 ASOYHVCVNKOIBY-UNMCSNQZSA-N 426.582 4.046 0 50 IIAA O=C(Nc1ccccc1Oc1cccnc1)[C@@H]1CCCN(C(=O)CCc2ccncc2)C1 12315651 XUBYHXNBKKTDFE-HXUWFJFHSA-N 430.508 4.079 0 50 IIAA CCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN(Cc1cccnc1)CC2 14534947 XSWNDYUNGDVTFG-UHFFFAOYSA-N 428.536 4.054 0 50 IIAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1F)C1CCN(Cc2cnn(C)c2)CC1 14953838 OZRQIUGKRJZESI-HSZRJFAPSA-N 440.588 4.216 0 50 IIAA NC(=O)CSc1nnc(CSCc2ccccc2)n1-c1ccccc1C(F)(F)F 17102207 APNHYTYTZNWVMW-UHFFFAOYSA-N 438.500 4.297 0 50 IIAA O=C(Nc1ccc(Br)cc1)c1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 101897192 QUKKDAOPMBDDHQ-YXUGBTPSSA-N 439.309 4.237 0 50 IIAA O=C(NC1CCCCCCC1)c1ccc(Cn2ccn3nc4c(c3c2=O)CCCC4)cc1 169760219 SVLHNCFLBSQAIQ-UHFFFAOYSA-N 432.568 4.266 0 50 IIAA CCOC(=O)C1=C(Nc2ccccc2)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1c1ccc(C)cc1 245235846 OPHFQBWCFDSCTD-KJOQGJGQSA-N 437.536 4.342 0 50 IIAA O=C(NS(=O)(=O)CCSc1ccccc1)c1ccc(COc2ccccc2)cc1 744299308 NNYMYRYACWBXRS-UHFFFAOYSA-N 427.547 4.118 0 50 IIAA O=C(N=c1ccn(Cc2cn3ccccc3n2)[nH]1)Nc1ccc(Br)cc1Cl 1875264776 RFUJYVFSJUHFOL-UHFFFAOYSA-N 445.708 4.061 0 50 IIAA O=C(Nc1ccc(Cl)cc1)N1CCn2c(Cc3cccc(Br)c3)nnc2C1 1875336462 FKPIAYCRGVNNAO-UHFFFAOYSA-N 446.736 4.333 0 50 IIAA Cc1n[nH]c(C)c1CN(C)CCCn1c(=O)n(Cc2ccc(Cl)cc2)c2ccccc21 2325770391 NLNFOSAPYQFXEV-UHFFFAOYSA-N 437.975 4.367 0 50 IIAA Nn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1C1CCCCC1 1049776 OJUIFLRMYGUQCC-UHFFFAOYSA-N 437.569 4.349 0 50 IIAA COc1ccccc1N1CCN(C(=O)COc2ccc(C(C)C)cc2Br)CC1 2837709 IUEUGNPIDHZEJA-UHFFFAOYSA-N 447.373 4.309 0 50 IIAA Cc1ccccc1NC(=S)N[C@@H](NC(=O)COc1ccccc1)C(Cl)(Cl)Cl 8666471 QPHUEWDOXCDLIT-MRXNPFEDSA-N 446.787 4.173 0 50 IIAA aggregator COC[C@@H]1CCCN(C(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)C1 12207826 DVCFRHPRYSTTAO-HSZRJFAPSA-N 436.596 4.271 0 50 IIAA 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 13301711 PNTWXEIQXBRCPS-ODRFPHDWSA-N 426.465 4.393 0 50 IIAA biogenic CC[C@H](C)N1CCC2(CC1)C(=O)N(Cc1ccc3ccccc3c1)C(=O)N2CCCOC 14535443 OZUBJLNRFOSBDH-FQEVSTJZSA-N 437.584 4.274 0 50 IIAA Cc1cc(C(=O)N2CCC[C@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c(C)o1 55368913 PRTGPHXDLJKNBD-FQEVSTJZSA-N 435.490 4.342 0 50 IIAA CCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N[C@@H](C)[C@H]3CCOC3)c2)cc1 241653387 PURPTRJYBCDXQZ-ICSRJNTNSA-N 444.597 4.293 0 50 IIAA C[C@@H](NC(=O)c1cncc(-c2ccc3c(c2)CCO3)c1)c1noc(Cc2ccccc2)n1 432742800 VGFHBZYNEHNGCJ-MRXNPFEDSA-N 426.476 4.148 0 50 IIAA O=C([C@H]1CN(C(=O)c2ccc(C(F)(F)F)c(F)c2)c2ccccc2O1)N1CCCCC1 439131784 FRWPONLCOTYEQY-LJQANCHMSA-N 436.405 4.265 0 50 IIAA C[C@@H](Nc1ccc(S(N)(=O)=O)c(C(F)(F)F)c1)c1ccc(OCC(F)(F)F)cc1 470860353 SJGWDSQSQOXULD-SNVBAGLBSA-N 442.381 4.467 0 50 IIAA O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CCCN4c5ccccc5C[C@@H]4C3)ccc21 810826203 WQSQAHUHADUTLO-BVAGGSTKSA-N 438.527 4.418 0 50 IIAA Cc1c([C@H](C)NC2CCN(C(=O)c3cccc(O)c3)CC2)cnn1-c1cccc(Cl)c1 2325722188 LIXRSZCREUEQPN-INIZCTEOSA-N 438.959 4.495 0 50 IIAA CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)C)cc2)cc1 1134291 MWUUEISSBOMYLY-UHFFFAOYSA-N 428.583 4.160 0 50 IIAA CCCc1cc(C(=O)OC)c(NC(=O)c2cccc(I)c2)s1 2760840 NYQUHJKMBBDSBJ-UHFFFAOYSA-N 429.279 4.344 0 50 IIAA CCOC(=O)C1CCN(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)CC1 9427068 HDQMXUFQQSKZFY-UHFFFAOYSA-N 437.565 4.485 0 50 IIAA COc1ccccc1N(Cc1cc2ccc(C)cc2[nH]c1=O)S(=O)(=O)c1ccccc1 9431040 QJAKEGLQICGTMW-UHFFFAOYSA-N 434.517 4.241 0 50 IIAA CN(Cc1cccs1)C(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C)C1=O 11813947 ZNAKKBQNNZSDBS-RUZDIDTESA-N 432.545 4.090 0 50 IIAA CC(=O)N1CCC(N(Cc2cccnc2)CC2CCN(Cc3ccccc3C)CC2)CC1 11933637 VTFFJIRQGFOHRG-UHFFFAOYSA-N 434.628 4.115 0 50 IIAA O=C(Cc1cccc(F)c1)Nc1ccc(N2CCC(NCCc3cccnc3)CC2)cc1 11997596 DADNHYGBNXDXRV-UHFFFAOYSA-N 432.543 4.203 0 50 IIAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)[C@@H]2CCOC(C)(C)C2)C3)s1 14963086 RGSNLPOEHRLMIN-RHSMWYFYSA-N 431.529 4.382 0 50 IIAA Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C34CCC5C[C@@H](C[C@@H](C5)C3)C4)cc2)n1 15799608 JGVAQJHLGHBIFA-RIQKWWQQSA-N 440.569 4.131 0 50 IIAA Cc1cccn2c(CN[C@H](C)c3nc(-c4ccccc4)no3)c(C(=O)N3CCCCC3)nc12 19787411 QVJHCVUFVCNQSB-GOSISDBHSA-N 444.539 4.170 0 50 IIAA CC(C)N1CCC(N2CCN(Cc3cccc4c3oc3ccccc34)C[C@@H]2CCO)CC1 20905508 FDMGCVGMIGYMIB-QHCPKHFHSA-N 435.612 4.327 0 50 IIAA CO/C=C(/C(=O)OC)c1ccccc1COc1cc(C(F)(F)F)nc(OC(C)C)n1 34046865 MXWAGQASUDSFBG-RVDMUPIBSA-N 426.391 4.022 0 50 IIAA in-vitro COc1ccc([C@@H](CNC(=O)c2ccc3c(c2)nc(C(F)F)n3C)N2CCCCC2)cc1 225567229 SYFOMZOWUYLFDF-OAQYLSRUSA-N 442.510 4.477 0 50 IIAA COc1ccc(CN2CCC(CNC(=O)C(C)(C)Cc3nc4ccccc4[nH]3)CC2)cc1 225604799 JSTLNPDXKDJABC-UHFFFAOYSA-N 434.584 4.169 0 50 IIAA C[C@@H](Oc1ccc(Br)cc1)C(=O)N1CCC[C@H](c2ncc3n2CCCC3)C1 225711152 YGFRAVYEDXRKIC-CVEARBPZSA-N 432.362 4.155 0 50 IIAA NS(=O)(=O)c1cc(Cl)c(F)c(C(=O)Nc2ccc(Oc3ccccc3F)cc2)c1 1303699375 QOPGMDACQBEQAJ-UHFFFAOYSA-N 438.839 4.310 0 50 IIAA C[C@@H](c1ccccc1)[C@@H](NC(=O)N[C@@H]1CCC[C@H]1c1ccc(C(F)(F)F)cc1)C(N)=O 1875338786 LTRXNZQCUXDDKX-VVHHDAOASA-N 433.474 4.298 0 50 IIAA O=C(Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)c1cnc2onc(C3CC3)c2c1 2325710605 AUWXCLCWDXZRFU-UHFFFAOYSA-N 442.431 4.334 0 50 IIAA COc1cc(OC)c([C@@H]2SCCN2S(=O)(=O)c2ccc3ccccc3c2)cc1OC 855091 SADQQQZFPQRNDU-QFIPXVFZSA-N 445.562 4.302 0 50 IIAA O=C(O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1 1795993 ODODBPHOBJENGR-LJQANCHMSA-N 431.897 4.107 0 50 IIAA in-vitro CCOc1ccc(S(=O)(=O)N(CC(=O)NC(C(C)C)C(C)C)c2ccccc2)cc1 2085278 RPHFIZCWDRAUMP-UHFFFAOYSA-N 432.586 4.077 0 50 IIAA CC(=O)Nc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)cc2Cl)cc1 2929495 KAWKPAVTMSYYPF-UHFFFAOYSA-N 433.382 4.164 0 50 IIAA CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccccc2)cc1 3137152 RGHNYOWRPSUSBI-UHFFFAOYSA-N 447.520 4.001 0 50 IIAA COc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)/C=C/c2cccnc2)CC3)cc1Cl 12034857 ITCCSCHYUPYEEP-UKTKYZJWSA-N 425.916 4.024 0 50 IIAA O=C(CCOc1ccccc1)N1CCC[C@@H](CNC(=O)C2(c3ccc(Cl)cc3)CC2)C1 12580830 ZMEGOWBTZUUCGP-IBGZPJMESA-N 440.971 4.196 0 50 IIAA O[C@H]1C[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1 13435612 PDGHLARNGSMEJE-FPCALVHFSA-N 434.532 4.481 0 50 IIAA in-vitro Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccccc2I)CC1 15950053 GSBBPEDRRFZVGU-UHFFFAOYSA-N 440.712 4.215 0 50 IIAA COc1ccc(/C=C(/NC(=O)c2cccs2)C(=O)Nc2ccc(F)cc2)cc1OC 16115095 SHVDIIWYNOMMKC-SFQUDFHCSA-N 426.469 4.314 0 50 IIAA O=C(NCCc1ccccc1F)[C@@H]1C[C@H](NCc2ccc(F)cc2)CN1Cc1ccccc1 32540673 JDRPJXUQDMOAIS-AHWVRZQESA-N 449.545 4.056 0 50 IIAA COc1ccc(OC)c([C@H](O)Cn2ccn3nc(-c4ccc(C(C)C)cc4)cc3c2=O)c1 169758084 XMJXOCOGHKWAPK-HSZRJFAPSA-N 433.508 4.037 0 50 IIAA CN(C(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(F)(F)F)c1ccc(-c2ccccc2)nn1 170617685 HTXWGUPEFBIFNJ-UXHICEINSA-N 440.469 4.417 0 50 IIAA O=C(NC[C@@H]1COc2ccccc2C1)N[C@H](Cn1cnc2ccccc21)c1ccc(F)cc1 916197342 IZEDVLBRKCOWQU-WZONZLPQSA-N 444.510 4.467 0 50 IIAA Cc1ccc(-c2nc3cc(F)ccc3n2C)cc1NS(=O)(=O)c1ccc(C(=O)O)s1 1875261177 IWWUZARXHAFFBT-UHFFFAOYSA-N 445.497 4.248 0 50 IIAA COC(=O)c1ccccc1NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 827122 GYUNFFOROAHYSP-UHFFFAOYSA-N 430.342 4.047 0 50 IIAA CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)COc4ccccc4)cc3n2)cc1 1067185 CIFXZYAWACBVON-UHFFFAOYSA-N 445.548 4.183 0 50 IIAA CCOC(=O)c1sc(NC(=O)[C@@H](CC)OC(=O)c2cc(C)nc3ccccc23)nc1C 1164055 FCESTCPFOKCXSE-QGZVFWFLSA-N 441.509 4.059 0 50 IIAA COc1ccc(/C=C(/NC(=O)c2ccc(C(C)(C)C)cc2)C(=O)N2CCCC2)cc1OC 1211265 CJGBVICKZACMST-LTGZKZEYSA-N 436.552 4.395 0 50 IIAA CN1CCN(c2ccc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)cc2)CC1 9089953 MKGVJJMKKMCXDG-UHFFFAOYSA-N 439.515 4.464 0 50 IIAA CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2nnc3n2CCCC3)cc1 11844638 QSOPKOQUTFNTBB-XMMPIXPASA-N 441.535 4.282 0 50 IIAA COCCNC(=O)c1ccc(OC2CCN(Cc3cc(C)c(O)c(C)c3)CC2)c(Cl)c1 12581206 JVDSZTQUVRWGPU-UHFFFAOYSA-N 446.975 4.082 0 50 IIAA CCN(CC)C[C@H](O)COc1cc(CNCc2ccc(C(F)(F)F)cc2)ccc1OC 14977043 UDZHTHRQENAAAL-FQEVSTJZSA-N 440.506 4.085 0 50 IIAA O=C(CCc1ccc(Cl)cc1)N1CCC[C@@H](N2CCN(c3ccc(F)cc3)CC2)C1 55252565 HMKFSLLMQOKBEB-HSZRJFAPSA-N 429.967 4.225 0 50 IIAA CC(=O)c1cc(CN(Cc2ccncc2)CC2CCN(C3CCN(C)CC3)CC2)cs1 96757405 VMIIPQUCJYTBEU-UHFFFAOYSA-N 440.657 4.154 0 50 IIAA Cc1cc(OC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)ccc1Cl 239433488 XTNUHXVQLGCDKM-KLVHLEODSA-N 433.891 4.425 0 50 IIAA COc1ccc(-c2n[nH]cc2C(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@@H]32)cc1 390827275 VSSYIVJWTHVJSH-WXAIXHMISA-N 432.568 4.121 0 50 IIAA biogenic O=C(Nc1ccc(-c2ncon2)cc1)c1cnn(-c2ncccc2Cl)c1C(F)(F)F 409916177 PZUXJOGMVOHTKO-UHFFFAOYSA-N 434.765 4.242 0 50 IIAA O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccccc1)c1c(C2CC2)nc2sccn12 2325706789 VYYCKXRQWIPNLD-LJQANCHMSA-N 430.533 4.253 0 50 IIAA O=C(NCc1ccc(-n2cccn2)cc1)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 1009168 NLDOWEWYMKTYJJ-UHFFFAOYSA-N 444.445 4.450 0 50 IIAA CC1=C(C(=O)Nc2ccc(F)c(F)c2)[C@@H](c2ccc(Br)cc2)NC(=S)N1 1139234 KXJABEHGOBJMKL-MRXNPFEDSA-N 438.297 4.159 0 50 IIAA COCc1ccc(C(=O)N(CC2CCN(Cc3ccccc3F)CC2)C[C@@H]2CCCO2)o1 11703038 JDDRRLCDJNMLIH-NRFANRHFSA-N 444.547 4.099 0 50 IIAA O=C(CC[C@@]1(Cc2cccc3ccccc23)CCC(=O)N1)NC[C@H]1OCCc2ccccc21 11965728 QCXBMFQFPLBOQA-NAKRPHOHSA-N 442.559 4.242 0 50 IIAA CC(C)CCn1cnc2sc3c(c2c1=O)CC[C@H](NCCc1nc2ccccc2[nH]1)C3 12150847 XIUZNECPIRRAMZ-INIZCTEOSA-N 435.597 4.070 0 50 IIAA COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2CCc2ccccc2)cc1 12420941 PPVMUHQNEMYERG-HSZRJFAPSA-N 443.503 4.104 0 50 IIAA CCCN1CCC(NC(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)CC1 12581723 ODDJQRVXTORRIV-UHFFFAOYSA-N 449.639 4.377 0 50 IIAA COc1ccc(C[C@]2(CCC(=O)N3CCC4(C=Cc5ccccc54)CC3)CCC(=O)N2)cc1 14988040 MPQZKQRLXDNYHV-MUUNZHRXSA-N 444.575 4.254 0 50 IIAA COCCN1CC[C@H](CN(C)Cc2cn(-c3cccc(C)c3)nc2-c2cccc(F)c2)C1 19223692 RBOQJPXOYFELDV-OAQYLSRUSA-N 436.575 4.387 0 50 IIAA COc1cccc(NC(=O)c2c(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)sc3c2CCC3)c1 19631817 MOWVXZNBTQZMDZ-CVEARBPZSA-N 440.521 4.103 0 50 IIAA O=C(NCc1ccncc1)[C@@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2 20714552 HPYZTDAPNRHOAG-DEOSSOPVSA-N 425.532 4.450 0 50 IIAA COc1ccc([C@@H]2Cn3nnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)c3CO2)cc1 169758357 HBLNGDANJNYNOB-KRWDZBQOSA-N 443.385 4.294 0 50 IIAA CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(C)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 230028783 AWTVSNZKEXJBJA-RBZQAINGSA-N 428.488 4.445 0 50 IIAA COc1cc2c(cc1OC)[C@@H](CC(=O)O)N(C(=O)c1ccc3ccc(Cl)cc3n1)CC2 431982354 RRNOLDQWGOPYBX-LJQANCHMSA-N 440.883 4.120 0 50 IIAA COC(=O)[C@@H]1CCN(CC(=O)NCc2cccc(Oc3ccccc3)c2)c2ccccc2C1 1875343630 PASPIVRQGDTPPX-JOCHJYFZSA-N 444.531 4.337 0 50 IIAA COc1ccc(O[C@H]2C(=O)N(CCc3ccc(F)cc3)[C@@H]2c2ccc3c(c2)OCO3)cc1 1112853 KQHAWTIHCSONGS-DNQXCXABSA-N 435.451 4.137 0 50 IIAA Cc1ccccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 1126145 KDKDKTNNIMHWRJ-UHFFFAOYSA-N 436.942 4.250 0 50 IIAA O=C(Nc1ccc(F)cc1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 1133189 SWSLUMNUMHCKSX-UHFFFAOYSA-N 431.316 4.172 0 50 IIAA O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccc(I)cc1 1139706 HDYLOJZIPLKTJO-UHFFFAOYSA-N 428.229 4.043 0 50 IIAA CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1 1151889 SPRHCDNGMYPFKD-VGOFMYFVSA-N 436.537 4.227 0 50 IIAA CCOC(=O)CCCCSc1nc(SCCCCC(=O)OCC)c2nc[nH]c2n1 5349655 RSKVMRSDMXUZKP-UHFFFAOYSA-N 440.591 4.004 0 50 IIAA Cc1ccc(-n2c(SCC(=O)Nc3nccs3)nnc2-c2ccncc2)cc1Cl 9291066 LMOOHUXPGOMARS-UHFFFAOYSA-N 442.957 4.478 0 50 IIAA CN(C(=O)C[C@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O)C(C1CC1)C1CC1 11882358 MLXJMSZMPCOLOB-RUZDIDTESA-N 442.987 4.316 0 50 IIAA O=C(c1cn(Cc2cccc3ccccc23)nn1)N1CCC(OCc2ccccc2)CC1 11999432 NMUKZTVVESAPCE-UHFFFAOYSA-N 426.520 4.301 0 50 IIAA COc1ccccc1CN1C[C@@H]2C[C@@H](c3ccc(OC(F)F)cc3)N3CCC[C@@]23C1=O 12316046 DPQCOFANSNBXNV-WXVUKLJWSA-N 428.479 4.235 0 50 IIAA Cc1nn(C)cc1CN(C)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 12373684 KPKGRCLJZRFJAB-UHFFFAOYSA-N 446.595 4.087 0 50 IIAA CCS(=O)(=O)c1ncc(CN(C)[C@H](C)c2nc(C)sc2C)n1CCc1ccccc1 12433368 IYWOUKLQRJMQTC-MRXNPFEDSA-N 446.642 4.186 0 50 IIAA COc1ccc(CSc2nnc([C@@H](Cc3ccccc3)NC(=O)C3CCC3)n2C)cc1 12453470 WGRPAGIUEGMYQX-OAQYLSRUSA-N 436.581 4.316 0 50 IIAA C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Cl)cc4)cc3)C(=O)[C@@H]21 17976310 HXYXQUQMNOCQHZ-XWRIVVANSA-N 437.879 4.081 0 50 IIAA COc1ccc(Cl)cc1NC(=O)c1cc(C(=O)Nc2cc(Cl)ccc2OC)n(C)n1 20616679 FOZUGLIMVXUBHV-UHFFFAOYSA-N 449.294 4.249 0 50 IIAA Cc1oc(-c2cccs2)nc1CN1CCN(Cc2ccc(F)c(F)c2)[C@@H](CCO)C1 22932647 BBFDBYVGRFHDOY-KRWDZBQOSA-N 433.524 4.059 0 50 IIAA 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 33820496 OTZRAYGBFWZKMX-DVFCZEDWSA-N 439.618 4.311 0 50 IIAA in-vitro Cc1ccc(C(=O)[C@H](C)Oc2ccccc2N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 239247987 XUPKFTWUFMXJGS-XPNMKHBVSA-N 427.500 4.203 0 50 IIAA CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N[C@@H]2C[C@H]3C[C@H]2[C@H]2CCC[C@H]23)cc1 248377397 GNTCUBPCBKLKKX-QDGKJQRMSA-N 426.586 4.337 0 50 IIAA COc1cccc([C@H](O)CNC(=O)C(C)(C)[C@H](NC(=O)OC(C)(C)C)c2ccccc2)c1 253426105 ILBKZMYMNCDOJA-NHCUHLMSSA-N 442.556 4.137 0 50 IIAA O=C(N[C@H]1C[C@H](c2ccccc2F)C1)c1ccc(S(=O)(=O)NCc2cccs2)cc1 437457108 YVZXVDGGELFELV-QAQDUYKDSA-N 444.553 4.042 0 50 IIAA Cc1ccc(-c2cc(C(=O)N3CCn4c(nnc4C(F)(F)F)C3)c3ccccc3n2)cc1 739816653 MMWFNWFVSDFQEC-UHFFFAOYSA-N 437.425 4.477 0 50 IIAA O=C(c1cnc2[nH]cnc2c1)N(Cc1ccccc1)C[C@@H](O)c1ccccc1C(F)(F)F 781372146 WEKXYDJRQRNUCQ-HXUWFJFHSA-N 440.425 4.353 0 50 IIAA C[C@@H](NC(=O)CC1(N2Cc3ccccc3C2=O)CCOCC1)C12CC3CC(CC(C3)C1)C2 888104729 JABUPFWZCYAILO-DKERFCRFSA-N 436.596 4.303 0 50 IIAA COc1ccc(/C=C/C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1Br 943624 WSYZMHRFSYYKBT-VQHVLOKHSA-N 435.343 4.149 0 50 IIAA CCOc1ccc(NC(=O)CSc2nnc(NC(=O)c3cccc(C)c3)s2)cc1 1142298 YTHARGILFVIZJY-UHFFFAOYSA-N 428.539 4.228 0 50 IIAA COc1ccccc1C(=O)NC(=S)Nc1ccc(I)cc1Cl 1171570 WIXIXOSMSYRXIE-UHFFFAOYSA-N 446.697 4.080 0 50 IIAA C[C@@H]1O[C@@H](O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 4283912 YRAQXZMHYZXWBZ-RBGCBHJMSA-N 434.532 4.480 0 50 IIAA in-vitro O=C(NCCc1ccccn1)[C@H]1CC12CCN(C(=O)C1(c3ccccc3)CCCCC1)CC2 12150707 IMFDQRWPIOGKQK-XMMPIXPASA-N 445.607 4.271 0 50 IIAA COCc1c(C(=O)NCc2cccs2)c(=O)cc(C)n1CCc1ccccc1Cl 12330419 RQZNIOSIWXQRBI-UHFFFAOYSA-N 430.957 4.191 0 50 IIAA Cc1cccnc1CN(C)C(=O)[C@@H]1CCCN(c2nc(-c3ccccc3)nc3c2CCC3)C1 12436068 LUAZQHLGCBXERU-OAQYLSRUSA-N 441.579 4.211 0 50 IIAA CCCCOc1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(Cl)cc3)CC2=O)cc1 15014283 IGXJJAKTNCXFPR-QGZVFWFLSA-N 429.900 4.298 0 50 IIAA Cc1cccc(CN2CCN(C(=O)c3ccn(COc4cc(C)ccc4Cl)n3)CC2)c1 20028699 ONVWAWXOOSUIMA-UHFFFAOYSA-N 438.959 4.148 0 50 IIAA COc1ccc(-c2cc(C(=O)NCCN3CCOCC3)c3cc(C(C)C)ccc3n2)cc1 20683111 JBEBDPBZOJBQPV-UHFFFAOYSA-N 433.552 4.096 0 50 IIAA COc1ccc([C@H](O)CCN2CCN(c3ccccc3SC(C)C)CC2)cc1OC 96026822 QILJOKMXYKKLKG-OAQYLSRUSA-N 430.614 4.450 0 50 IIAA O=C(Oc1ccc2ccccc2c1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 101716148 JIDKIZVGEFYIQZ-OWUXGNKUSA-N 439.511 4.388 0 50 IIAA 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 257469379 KYELXPJVGNZIGC-VDSUZBAISA-N 427.629 4.261 0 50 IIAA biogenic Cc1cnn(C[C@@H]2CN(Cc3c(-c4ccc(Cl)cc4)nc4sccn34)CCO2)c1 303395955 ZQPOGZOIZBBNLM-SFHVURJKSA-N 427.961 4.122 0 50 IIAA Cc1ccc(Cn2cc(C(=O)N3CCC(O)(C(F)F)CC3)c(-c3ccc(C)cc3)n2)cc1 428647442 YVJOJCOEIPGIDJ-UHFFFAOYSA-N 439.506 4.447 0 50 IIAA C[C@H](NC[C@@H](CO)Cc1cccc(Br)c1)c1ccc(-n2cncn2)cc1Cl 429418990 RWGYCFLAVRVABH-HOCLYGCPSA-N 449.780 4.185 0 50 IIAA O=C(NS(=O)(=O)[C@H]1CCCc2ccccc21)[C@@H]1C[C@H]1c1ccc(Br)cc1 2325820004 XNJFKCRVSAWFLG-OTWHNJEPSA-N 434.355 4.076 0 50 IIAA COC(=O)C1=CN(Cc2cccs2)C=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1 718633 QZEIOFYKJGHXGF-UHFFFAOYSA-N 437.439 4.480 0 50 IIAA CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3cccs3)[C@H](c3ccco3)C2)cc1 1053002 NXARQWUNNHUZOY-KRWDZBQOSA-N 429.523 4.094 0 50 IIAA CC(C)(C)C(=O)COC(=O)c1cccc(N2C(=O)c3ccc(Br)cc3C2=O)c1 1167697 URCRBQJNJUROIM-UHFFFAOYSA-N 444.281 4.022 0 50 IIAA CS(=O)(=O)Oc1c(Cl)cc(Cl)cc1/C=C1/N=C(c2ccccc2Cl)OC1=O 2822663 ZEHBHHIJIVSBFU-VGOFMYFVSA-N 446.695 4.330 0 50 IIAA COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2oc(-c3ccncc3)nc2c1 2848539 RWRFLHODBKWVMN-UHFFFAOYSA-N 434.477 4.034 0 50 IIAA COC(=O)c1c(NC(=O)c2ccccc2I)sc2c1CCCC2 2885247 WKDQUIMYKKHCDQ-UHFFFAOYSA-N 441.290 4.270 0 50 IIAA COc1cccc(CN2CCC[C@@]3(CCN(C(=O)c4csc(C(C)C)n4)C3)C2)c1OC 11954054 NIBBKQKNCNGHQP-XMMPIXPASA-N 443.613 4.412 0 50 IIAA CC[C@@H](NC(=O)CCc1nnc(Cc2cc(OC)ccc2OC)o1)c1ccc(F)cc1 12576725 FGHBZUJNMIWNHD-LJQANCHMSA-N 427.476 4.017 0 50 IIAA CCc1nn2c(ncc3c(=O)n(-c4ccc5c(c4)OCO5)ccc32)c1-c1ccc(OC)cc1 20719007 OYUQBNWPNNAFFA-UHFFFAOYSA-N 440.459 4.000 0 50 IIAA COC(=O)c1nc(NCc2nccn2CCCc2ccccc2)c(Br)cc1F 170610857 IUPDDBIHJRHODE-UHFFFAOYSA-N 447.308 4.211 0 50 IIAA Cc1noc(C)c1C(=O)OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1 229531280 MXPAMQFVSKOROI-AZAXHVJKSA-N 449.463 4.457 0 50 IIAA Cc1nn(CC(F)(F)F)c(C)c1[C@H](C)N[C@H](C)C[C@H]1COCCN1C(=O)OC(C)(C)C 230251690 NVLHNRBGXRTCBC-KEYYUXOJSA-N 448.530 4.127 0 50 IIAA O=C1C[C@@H](N[C@H](c2cccnc2)c2cc3ccccc3o2)CN1CCOc1ccccc1 498805489 YDHKTQMZTRDIGH-QFQXNSOFSA-N 427.504 4.187 0 50 IIAA O=C(NC[C@@H](c1ccc(Cl)cc1)N1CCCCC1)c1ccccc1N1CCOCC1 825535346 VRHBPOATOPEWAA-QHCPKHFHSA-N 427.976 4.134 0 50 IIAA CCCC(=O)Nc1ccc(C)c(NC(=O)C2CCN(C(=O)c3cccc(OC)c3)CC2)c1 952991432 PGUOQVFXKIURCY-UHFFFAOYSA-N 437.540 4.233 0 50 IIAA CN[C@@H]1CC[C@@H](C)C[C@H](OC(=O)C(OCCCO)(c2ccccc2)c2ccccc2)C1 1772491159 IPGKJCQORMTVGZ-HUVFLSCGSA-N 425.569 4.039 0 50 IIAA Cc1ccc(C(=O)Nc2cccc(CNC(=O)c3cc(Br)ncc3F)c2)cc1 1875365071 ZNJFFCMHHLBZRL-UHFFFAOYSA-N 442.288 4.474 0 50 IIAA CSc1ccc2c(c1)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)CCO2 2325875880 DQHGXTKSDSATTH-DHIUTWEWSA-N 446.572 4.390 0 50 IIAA CCOC(=O)c1sc(NC(=O)Cc2c(F)cccc2Cl)c(C(=O)OCC)c1C 648292 UAJAYRBELVDICY-UHFFFAOYSA-N 427.881 4.384 0 50 IIAA CCOc1ccc(N2C[C@H](C(=O)Nc3ccc(Br)cc3CC)CC2=O)cc1 1072481 QQCNMHKCUCTETF-OAHLLOKOSA-N 431.330 4.402 0 50 IIAA COC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1cccc(OC)c1 1119123 TUCHJTPPLFVBSG-UHFFFAOYSA-N 427.884 4.062 0 50 IIAA O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccccc2F)N1Cc1ccc2c(c1)OCO2 2703949 SUZSUFCIEQCLEX-JOCHJYFZSA-N 429.403 4.406 0 50 IIAA CN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)C(=O)CCc1ccncc1 11665409 HTTFOXQBZQIKPG-UHFFFAOYSA-N 433.518 4.446 0 50 IIAA O=C(NCCCc1ccncc1)[C@@H]1CC12CCN(C(=O)c1ccc(C(F)(F)F)cc1)CC2 11786640 HYNYABAXQSXPEF-FQEVSTJZSA-N 445.485 4.092 0 50 IIAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(C(=O)Cc2c(C)noc2C)C1 12076189 CMETTWNGJHJVDH-MRXNPFEDSA-N 433.936 4.153 0 50 IIAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3cccc(F)c3F)C2)c(OC)c1 12386930 OCBUWBINQMKCHR-KRWDZBQOSA-N 432.511 4.291 0 50 IIAA Cc1nnc(SCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)s1 13330618 FEFLOCCOWVJEFU-UHFFFAOYSA-N 427.374 4.463 0 50 IIAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NCCC(C)C)cc12 14741386 DRUBPKGYGQHBRO-WMZOPIPTSA-N 444.576 4.445 0 50 IIAA CC(C)N1C(=O)N(CCc2ccccc2)C2(CCN(Cc3cc4ccccc4[nH]3)CC2)C1=O 14741694 RVWBLGXHAZXMLV-UHFFFAOYSA-N 444.579 4.418 0 50 IIAA Cc1c(C(=O)NCCC2=CCCCC2)sc2ncnc(NCCCN3CCCC3=O)c12 15072726 LSMVXTZNQWSYFV-UHFFFAOYSA-N 441.601 4.044 0 50 IIAA COCc1ccc(CN(CC2CCN(C3Cc4ccccc4C3)CC2)C[C@H]2CCCO2)o1 15078082 NFVYXIWYJMYMCB-RUZDIDTESA-N 438.612 4.286 0 50 IIAA Cc1ccc(-c2c(C)sc(NC(=O)[C@@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2C(N)=O)cc1 17094962 PIYRNWOWYSNVGD-UQVLAFNGSA-N 426.538 4.206 0 50 IIAA CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12 77024213 CUDVHEFYRIWYQD-UHFFFAOYSA-N 443.503 4.419 0 50 IIAA investigational Cc1cc(C)cc(N2C(=O)C[C@@H](SCC(=O)Nc3ccc(Br)cc3)C2=O)c1 100278483 CLMKFOPJRYIBKI-QGZVFWFLSA-N 447.354 4.070 0 50 IIAA CCOC(=O)[C@]12C(=O)Oc3ccc(Br)cc3[C@@H]1[C@@]2(CC)C(=O)c1ccccc1 100642026 SREZMYOWPYEYBU-WTNAPCKOSA-N 443.293 4.294 0 50 IIAA O=C(Nc1cccc(Br)c1)C1CCN(c2cc(C(F)(F)F)ncn2)CC1 169780155 NBQYMQBPYKYHRU-UHFFFAOYSA-N 429.240 4.113 0 50 IIAA CC[C@H](C(=O)c1ccc(C)cc1)[C@@H]1c2cc(Br)ccc2OC(=O)[C@H]1C(=O)OC 245235794 NNCHOCPXJJOWSP-KFKAGJAMSA-N 445.309 4.458 0 50 IIAA Cc1cc(C)n2nc(NC(=O)Nc3ccc4c(c3)CCCN4C(=O)OC(C)(C)C)nc2n1 729492765 FFQDAMYBJLZPIR-UHFFFAOYSA-N 437.504 4.073 0 50 IIAA CCCC(=O)Nc1ccc(C)c(NC(=O)c2cccc(OCC(=O)N3CCCCC3)c2)c1 952972080 ZFTGIDLWGPMJAT-UHFFFAOYSA-N 437.540 4.377 0 50 IIAA Cc1cc(F)sc1C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)c1cccc2[nH]ncc12 1875359055 SFNUZOXVBPJOQF-KRWDZBQOSA-N 448.523 4.069 0 50 IIAA CS(=O)(=O)c1cnc(N2CCC[C@H]2c2ccc(Br)c(F)c2)c(Cl)c1 2325828496 IQKRYXPRTLXVPS-HNNXBMFYSA-N 433.730 4.382 0 50 IIAA O=S(=O)(Nc1ccc(Br)cc1-c1nc[nH]n1)c1ccc(C(F)(F)F)cc1 2325871691 VLRRGGMFEDJOAI-UHFFFAOYSA-N 447.236 4.054 0 50 IIAA COc1ccc2cc(C(=O)N[C@H](C)[C@@H](NC(=O)c3coc(C(F)F)c3)C(C)C)n(C)c2c1 2325876873 CTLOMTRWNZEOAW-XCLFUZPHSA-N 447.482 4.290 0 50 IIAA CC(C)(C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 785135 OJSRQAHQKYZTLC-UHFFFAOYSA-N 445.566 4.259 0 50 IIAA O=C(CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1)N1CCCC1 1074768 WXARWYPFYNOXHV-UHFFFAOYSA-N 436.533 4.297 0 50 IIAA Cc1cc(C)cc(NC(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)c1 1145031 PVONKCBEQMEQLN-LJQANCHMSA-N 438.549 4.360 0 50 IIAA COc1ccccc1N(CC(=O)Nc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 1145627 CLFBJDNZJQWRJL-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA COC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)c1 1170730 TXSSHFNFZVVDHO-CLOGCQCWSA-N 437.495 4.218 0 50 IIAA Cc1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1 1211353 VIPXLWNGZDNITH-QHCPKHFHSA-N 441.487 4.154 0 50 IIAA biogenic,in-vitro COc1ccc(CNCCc2ccccc2C)cc1OC[C@@H](O)CN(C)Cc1ccccc1 11997381 WHFWJZFFTXQTQN-SANMLTNESA-N 448.607 4.208 0 50 IIAA COc1cc(-c2nc3ccccc3s2)cc2c1OCCN(C(=O)c1cc(C)nn1C)C2 11997892 YQOQQWHZEUVEFP-UHFFFAOYSA-N 434.521 4.049 0 50 IIAA CN(Cc1nc(-c2cccnc2)no1)Cc1nc(C(c2ccccc2)c2ccccc2)no1 19228398 BTGILBQLBQHVLZ-UHFFFAOYSA-N 438.491 4.327 0 50 IIAA CCOC(=O)c1cnn(-c2ccnc3cc(Cl)ccc23)c1CN(C)Cc1nccs1 19731183 ZKGIWYQFXUFSLA-UHFFFAOYSA-N 441.944 4.339 0 50 IIAA O=C1C[C@@H](c2cccc(Cl)c2)Cc2nc(N3CCN(Cc4ccccc4)CC3)ncc21 19899866 OUCCDOMIEIZDKC-FQEVSTJZSA-N 432.955 4.365 0 50 IIAA CCOc1cc(/C=C2\SC(=N)NC2=O)ccc1OCCCOc1ccccc1OC 23128374 RYROBAOWHXXDQU-ZHZULCJRSA-N 428.510 4.080 0 50 IIAA CSc1nnc2c(n1)O[C@@H](c1ccc3c(c1)OCO3)N(C(C)=O)c1ccc(Cl)cc1-2 1130183 KSMDVOUALYCXPQ-IBGZPJMESA-N 442.884 4.087 0 50 IIAA O=C(Nc1ccc(F)cc1F)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 1134170 LSPHZGNTYBTSAY-UHFFFAOYSA-N 449.306 4.311 0 50 IIAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1C 1154853 AMLQUKUEXAEWBI-HSZRJFAPSA-N 446.507 4.047 0 50 IIAA COCCOC(=O)c1c(NC(=O)c2ccc(Br)o2)sc2c1CCCC2 2089775 PGDMSMZRBWIBCB-UHFFFAOYSA-N 428.304 4.038 0 50 IIAA Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)n2N)cc1 2381793 GHRUJDSCMDLEOC-UHFFFAOYSA-N 431.521 4.490 0 50 IIAA CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)c1ccc(Cl)cc1 2880824 MLWMFWGZWNPAEH-UHFFFAOYSA-N 428.945 4.165 0 50 IIAA CCOC(=O)N1CCN(C(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)CC1 12285354 OLWAOTINAMMGJK-UHFFFAOYSA-N 449.595 4.056 0 50 IIAA O=C(N[C@H](Cc1ccccc1)C(=O)NC1C2CC3CC(C2)CC1C3)OCc1ccccc1 12376217 JUTLKWFISFWJLQ-NNTQHNTASA-N 432.564 4.465 0 50 IIAA COc1cc(/C=C2\C(=O)Nc3ccccc32)ccc1OCC(=O)N[C@H](C)c1ccccc1 13914022 FYEJKQDFPYZNNR-RHTHQAGFSA-N 428.488 4.444 0 50 IIAA COc1cc(/C=C/C(=O)Nc2ncn(Cc3ccccc3Cl)n2)ccc1OC(C)C 17095181 OTJYXWONPCLZKX-PKNBQFBNSA-N 426.904 4.428 0 50 IIAA O=C(CSC(=S)N1CCSCC1)N1N=C(c2ccccc2)C[C@H]1c1ccccc1 38216760 FTMRHYYQCLKPLU-FQEVSTJZSA-N 441.647 4.431 0 50 IIAA O=C(Oc1ccc(Br)cc1)c1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 101881613 TWNZNTLBZFMBAY-YXUGBTPSSA-N 440.293 4.204 0 50 IIAA O=C(N[C@@H]1CCCN(c2cc(-c3ccc(F)cc3)n[nH]2)C1)c1ccc(Br)cc1 169755579 PZIWDSJRTSMMOC-GOSISDBHSA-N 443.320 4.377 0 50 IIAA Cc1cc(C)c(N2C[C@H](C(=O)NCC3(c4ccccc4C)CCOCC3)CC2=O)c(C)c1 919839110 ONSZLRGCFKBWQZ-JOCHJYFZSA-N 434.580 4.138 0 50 IIAA Fc1ccc(N2CCN(c3n[nH]c(COc4ccccc4Cc4ccccc4)n3)CC2)cc1 1875265528 UILXOOLRKBADKR-UHFFFAOYSA-N 443.526 4.440 0 50 IIAA O=C([C@H](Sc1cc(Cl)ccc1Cl)c1ccccc1)N1CC[C@H](Cc2nn[nH]n2)C1 1875350040 YOGMIJKEXQGUPT-BFUOFWGJSA-N 448.379 4.431 0 50 IIAA COCC(=O)N1CCCc2ccc(NC(=O)N[C@H](C)c3ccc4nc(C5CC5)[nH]c4c3)cc21 1875351027 INOXFPNIWNDKGT-OAHLLOKOSA-N 447.539 4.249 0 50 IIAA O=C(Nc1nc2ccccc2n1C1CC1)[C@@H]1CN(Cc2ccccc2)C[C@]12CCCOC2 2325828457 HWSXSTQIGMPSLN-LVXARBLLSA-N 430.552 4.239 0 50 IIAA CSc1ccc2c(c1)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)CCO2 2325875881 DQHGXTKSDSATTH-GOTSBHOMSA-N 446.572 4.390 0 50 IIAA O=c1c2ccccc2nc(CSc2nnnn2-c2ccccc2)n1-c1ccccc1Cl 784048 XLWUBAUHTLFUNR-UHFFFAOYSA-N 446.923 4.307 0 50 IIAA aggregator O=C(CSc1nnnn1-c1ccccc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 1090405 QRRJHSVGAHTHAR-UHFFFAOYSA-N 447.364 4.431 0 50 IIAA CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccc(NC(C)=O)cc1 1115062 LVMROFXFIUZCBZ-UHFFFAOYSA-N 429.933 4.308 0 50 IIAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NC[C@@H]4CCCO4)c(Cl)c3n2)cc1 1217019 PQAOIBKARJFEJU-ZDUSSCGKSA-N 438.837 4.286 0 50 IIAA COc1ccc(OC)c(CC(=O)N[C@H]2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)c1 11661032 HREOERVJOYACMR-NRFANRHFSA-N 437.515 4.401 0 50 IIAA O=C(c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1)N1CC[C@@H](c2ccccc2F)C1 11816868 FPXNISHDZAFLMA-HXUWFJFHSA-N 436.527 4.235 0 50 IIAA CCN(C[C@@H]1CCCN(CCc2cccc(OC)c2)C1)C(=O)c1n[nH]c2ccc(C)cc12 12444610 WRLDCXBFMFNRKW-OAQYLSRUSA-N 434.584 4.297 0 50 IIAA CC(=O)N1CCC(Oc2ccc(Cl)cc2C(=O)N2CCC[C@@H]2c2nccs2)CC1 12580849 OBKMHTZAYSZRJE-GOSISDBHSA-N 433.961 4.164 0 50 IIAA C[C@H](CN1CCC(Oc2ccc(C(=O)NCCN(C)C)cc2Cl)CC1)c1ccccc1 14964693 VYBIIQVIAWBQMD-LJQANCHMSA-N 444.019 4.278 0 50 IIAA COc1ccc(CCNC(=O)C2CCN(Cc3cccc4ccccc34)CC2)cc1OC 19925589 BQOIPCWZPOPSCU-UHFFFAOYSA-N 432.564 4.428 0 50 IIAA O=C1C[C@@H](N2CCN(c3ccc(Cl)c(Cl)c3)CC2)C(=O)N1c1cccc(Cl)c1 95482838 ZHZDXNACZYQZSL-GOSISDBHSA-N 438.742 4.101 0 50 IIAA O=C(COc1ccc(-c2nnc3n2CCCC3)cc1)Nc1cccc(Br)c1 169755546 DGSBDOLOBFVAHI-UHFFFAOYSA-N 427.302 4.061 0 50 IIAA C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)N3c4ccccc4C[C@H]3C)ccc2Cl)C1 226752096 XJWRPMPSJBGOOU-HZPDHXFCSA-N 432.973 4.352 0 50 IIAA Cc1noc(C2CN(C(=O)c3ccc(Oc4ccc(Br)cc4)c(F)c3)C2)n1 434388044 OKUDNEQQQQUTKS-UHFFFAOYSA-N 432.249 4.312 0 50 IIAA Cc1sc(NC(=O)c2nnn(C3CC3)c2C(F)(F)F)nc1-c1c[nH]c2ncccc12 1875255270 DXJHWEVZFMUPDQ-UHFFFAOYSA-N 433.419 4.192 0 50 IIAA CC(C)(C)OC(=O)N1CC[C@]2(CCN(C(=O)c3cc(C4CC4)nc(C(F)(F)F)c3)C2)C1 1875330570 UBCFUZXZNMJREE-NRFANRHFSA-N 439.478 4.451 0 50 IIAA COc1ccc(CC[C@@H](NC(=O)[C@@H](CC(F)(F)F)c2cccc(F)c2)C(=O)O)cc1 2325876542 YTQURTDYBVRVHC-ZWKOTPCHSA-N 427.394 4.073 0 50 IIAA Cc1ccc(CNC(=O)CSc2nnc(-c3cccc(N)c3)n2-c2ccccc2)cc1 1113295 HBZUWGKMBLOVJA-UHFFFAOYSA-N 429.549 4.233 0 50 IIAA Ic1ccc(Nc2ncnc3c2cnn3Cc2ccccc2)cc1 9186779 MUHDXRAJRJETPF-UHFFFAOYSA-N 427.249 4.223 0 50 IIAA CSc1ncc(CN(CC2CCN(Cc3ccccc3F)CC2)C[C@@H]2CCCO2)cn1 11843805 BFVIPVINNKFXSH-QFIPXVFZSA-N 444.620 4.231 0 50 IIAA Cc1cc(C)n(Cc2ccc(C(=O)NC[C@H]3Cc4cccc(-c5ccccn5)c4O3)cc2)n1 11974701 TVPZOQIABLJCOX-HSZRJFAPSA-N 438.531 4.344 0 50 IIAA COCCN(CC1CCN(Cc2ccccc2F)CC1)C(=O)CCc1ccc(F)cc1 12477453 AOZIAYMQYZQOAC-UHFFFAOYSA-N 430.539 4.285 0 50 IIAA COCCNC(=O)c1ccc(OC2CCN(Cc3c(F)cccc3F)CC2)c(Cl)c1 12574758 QEQBDZPHIFXONF-UHFFFAOYSA-N 438.902 4.038 0 50 IIAA O=C1CN(Cc2c[nH]c3ccccc23)C[C@@H](OCc2ccccn2)CN1C1CCCCC1 14542240 YYXBEWWLFUGEJK-HSZRJFAPSA-N 432.568 4.125 0 50 IIAA CC(C)c1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1C[C@@H]1CCCO1 19639042 OUBLBQXQWMFYRT-INIZCTEOSA-N 443.598 4.435 0 50 IIAA CN(C)c1nc(-c2cccs2)ccc1C(=O)N1CCN(c2ccccc2Cl)CC1 20776146 SYSFARSGCWTTJG-UHFFFAOYSA-N 426.973 4.492 0 50 IIAA Cc1nc(-c2cccc(NC(=O)NCc3ccccc3CN3CCC[C@H]3CO)c2)oc1C 170609697 QMNJGDLIGQNFSY-QHCPKHFHSA-N 434.540 4.237 0 50 IIAA Cc1nnc(CCNc2cc(C(F)(F)F)nc3c(F)cc(Br)cc23)n1C 170610810 JKFYVQSQAUHECU-UHFFFAOYSA-N 432.219 4.247 0 50 IIAA CCOc1cc(CNc2ccccc2OC(F)(F)F)ccc1O[C@H](C)C(=O)N(C)C 170679466 ASIBNTRGZDZANN-CQSZACIVSA-N 426.435 4.452 0 50 IIAA COC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1Cc1ccccc1 241231184 KSWGKAGGZZCORZ-HXUWFJFHSA-N 426.513 4.062 0 50 IIAA CCN(CC)CCN(C(=O)c1oc2c(c1C)C(=O)CCC2)c1ccc(Br)cn1 328597148 DXUZJEGZQMQCGA-UHFFFAOYSA-N 448.361 4.253 0 50 IIAA CC1(C)CN(C(=O)Nc2ccnn2Cc2c(Cl)cccc2Cl)C[C@]2(CCOC2)O1 432568590 LUUFPYFEFBSXAB-FQEVSTJZSA-N 439.343 4.040 0 50 IIAA O=C(NCc1nc(CN2CCO[C@@H](c3cccc(Cl)c3)C2)cs1)c1ccccc1 467173726 CPAIPPYPTRAPLO-HXUWFJFHSA-N 427.957 4.300 0 50 IIAA Cc1cccc2c1CC[C@H]2NC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 729437856 OBCMOZPCQONWPT-GOSISDBHSA-N 439.364 4.160 0 50 IIAA CCc1cc(Br)cc2c1O[C@]1(C=C2)CCN(S(=O)(=O)c2ccccc2)C1 1857797914 DOQQIAWJLNTJNS-HXUWFJFHSA-N 434.355 4.251 0 50 IIAA Cc1ccc(-c2nnc(CSc3nc(O)cc(=O)n3-c3ccc(Cl)cc3)o2)cc1 1875253827 BCUGYKVVCRWLHS-UHFFFAOYSA-N 426.885 4.242 0 50 IIAA COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)OCc2ccc(Oc3cccnc3)cc2)cc1 2325719744 MKXLUDRUPYVIML-MOVXZBDNSA-N 432.476 4.144 0 50 IIAA CCSc1nnc(NC(=O)C[C@H](NC(=O)c2ccccc2)c2cccc(OC)c2)s1 1059003 DOMOJKQXYKTQEC-KRWDZBQOSA-N 442.566 4.159 0 50 IIAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)N1CCCCC1 1142794 BQCLXYGOQVTMCO-UHFFFAOYSA-N 441.380 4.197 0 50 IIAA COc1cc(NC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1NC(=O)c1cccs1 2880743 GAZQZUYHHOAQMF-UHFFFAOYSA-N 442.493 4.287 0 50 IIAA COc1ccc(CN2CCOc3ccc([C@H](O)Cc4ccccc4)cc3C2)c(OC)c1OC 12159197 YPWQQWXOCMNDLC-HSZRJFAPSA-N 449.547 4.383 0 50 IIAA COCCN(Cc1cccc(-n2cccn2)c1)C[C@@H]1CCCN(C2Cc3ccccc3C2)C1 12758546 RDLPWQIOKRQVNF-DEOSSOPVSA-N 444.623 4.200 0 50 IIAA Cc1cnc(-n2ncc(C(=O)N[C@H]3CCOC3)c2-c2cccs2)nc1-c1ccc(F)cc1 14951531 IEWSWUPRVNDESZ-KRWDZBQOSA-N 449.511 4.024 0 50 IIAA O=C(NCc1cccnc1)c1cc2cc(C3(O)CCN(C[C@H]4CC=CCC4)CC3)ccc2o1 15072425 YPMYYBNEPVYATH-FQEVSTJZSA-N 445.563 4.398 0 50 IIAA Cc1cc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)nc(N2CCCCC2)n1 64799787 BHJQSBRESRNZCM-UHFFFAOYSA-N 441.579 4.405 0 50 IIAA COc1ccc2occ([C@H]3CC(=O)Oc4ccc(C(=O)c5ccccc5)c(O)c43)c(=O)c2c1 253410909 NXXJENFMZZUNHR-QGZVFWFLSA-N 442.423 4.179 0 50 IIAA biogenic O=C(NC[C@@H]1CN(Cc2ccccc2)CCCO1)c1[nH]c2ccc(Cl)cc2c1Cl 430106216 QTEDCEVGPWXNCK-QGZVFWFLSA-N 432.351 4.496 0 50 IIAA CCc1cc(N2CCC3(CC2)OCCc2cc(OCc4cccnc4)ccc23)nc(C)n1 1857677290 UZCFUNMUJOUHMW-UHFFFAOYSA-N 430.552 4.390 0 50 IIAA CN(C[C@@H]1CCN(C(=O)c2cc(C3CC3)nc(C(F)(F)F)c2)C1)C(=O)OC(C)(C)C 1875330013 JPZUQXTZDZKJMN-ZDUSSCGKSA-N 427.467 4.307 0 50 IIAA Cc1c(C(=O)N2CCC[C@@]23CCCN(CCc2ccccc2)C3=O)[nH]c2c(F)cccc12 2356165652 MQGHSMGZQIQJHN-AREMUKBSSA-N 433.527 4.455 0 50 IIAA COc1cc(NC(=O)c2ccc(OC(C)=O)cc2)c(OC)cc1NC(=O)c1ccccc1 1140306 IQZTXRYNDATLQC-UHFFFAOYSA-N 434.448 4.134 0 50 IIAA COc1ccc(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 1146335 BUNDRILNJCDPPT-KRWDZBQOSA-N 440.521 4.281 0 50 IIAA CCC12CN(C(=O)c3ccc(C)cc3)CC(CC)(CN(C(=O)c3ccc(C)cc3)C1)C2=O 1158136 WEMAFFHMBBZYCG-UHFFFAOYSA-N 432.564 4.277 0 50 IIAA biogenic COc1cc(COc2cc(CO)cc(OCc3cc(OC)cc(OC)c3)c2)cc(OC)c1 2518350 TWHQMXZJXJJPKN-UHFFFAOYSA-N 440.492 4.371 0 50 IIAA in-vitro CCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(OC(F)F)c(OC)c3)nc12 2800224 CFKXKEGASFVDPN-UHFFFAOYSA-N 431.317 4.202 0 50 IIAA CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 4417370 USEOXMRMPRBGDU-OCCSQVGLSA-N 446.381 4.474 0 50 IIAA CC(C)(C)c1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccs2)cc1 11024106 TZBXUEJPCZJCPS-YZVOILCLSA-N 426.460 4.150 0 50 IIAA Cc1cc(=O)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c(CC2CCCC2)n1C 11910643 OQMPRKWFJLDCQF-UHFFFAOYSA-N 427.976 4.042 0 50 IIAA COC(=O)c1ccccc1C(=O)N1CCC[C@@H](CCC(=O)NCc2ccccc2Cl)C1 12429622 JCMOSGSQIKDAEP-KRWDZBQOSA-N 442.943 4.075 0 50 IIAA O=C(NC[C@H]1CCCN(C(=O)c2ccccc2N2CCCC2)C1)c1ccccc1Cl 12436275 PMOPJFOMZCDFJP-GOSISDBHSA-N 425.960 4.222 0 50 IIAA C[C@@H](NC(=O)c1cn(Cc2cccc(C(F)(F)F)c2)nn1)c1cnn(-c2ccccc2)c1 12716964 LLMWUHXVLZYVBW-OAHLLOKOSA-N 440.429 4.022 0 50 IIAA CN(C)c1ncc(CN(CCN2CCCCC2)C[C@@H]2CCCN(C3CCCC3)C2)s1 20912477 PCYRRVOHANYCBV-NRFANRHFSA-N 433.710 4.152 0 50 IIAA O=C1[C@H]2CCCN2C(=O)N1Cc1ccc(NCCC(=O)C23CC4CC(CC(C4)C2)C3)cc1 30952929 NHXNNEQSPAAFHL-ZVUJHCQASA-N 435.568 4.201 0 50 IIAA COc1ccc([C@H]2C=C(c3ccc(I)cc3)Nc3nc(C)nn32)cc1 100716763 MUCSTOAPCMWRSY-GOSISDBHSA-N 444.276 4.256 0 50 IIAA O=C(Nc1ccc(Cl)cc1)c1ccc(Cn2ccn3nc4c(c3c2=O)CCCC4)cc1 169760266 ZOHRBVZHQPJRLI-UHFFFAOYSA-N 432.911 4.329 0 50 IIAA COc1ccc(Br)cc1CN(C)C[C@H](O)CO[C@H]1CCCc2ccccc21 241965577 UTYSQDNUTFAYOB-UGKGYDQZSA-N 434.374 4.345 0 50 IIAA O=C(NCc1ccc2c(c1)OCO2)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1cccc(Cl)c1 247460478 AOWBKSGDJFVAJW-AHRSYUTCSA-N 440.927 4.158 0 50 IIAA COc1ccc(C(=O)N2CC[C@]3(O)CCCC[C@@H]3[C@H]2c2ccccc2OC)c(OC)c1 247845359 MLXKFNWZFUGHFM-QFZRFWILSA-N 425.525 4.221 0 50 IIAA CC(C)(C)OC(=O)N1CC[C@@H](n2ccc(NC(=O)c3ccccc3OC3CCC3)n2)C1 791088675 JPZQIPXPVRSUCF-MRXNPFEDSA-N 426.517 4.249 0 50 IIAA O=C(CC1CCN(Cc2ccccc2)CC1)N[C@H]1COC[C@H]1Cc1ccnc2ccccc12 1704280585 MEDXFYAAUCKFFD-SQHAQQRYSA-N 443.591 4.211 0 50 IIAA COc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)c1 633441 CTVXPZQDKZOYBL-UHFFFAOYSA-N 431.517 4.434 0 50 IIAA O=C1[C@H]2C3c4ccccc4C(C(=O)O)(c4ccccc43)[C@@H]2C(=O)N1c1ccc2ccccc2c1 1220861 JVGQDQDURUBNNW-UDXLVXBTSA-N 445.474 4.475 0 50 IIAA CCCC(=O)N[C@@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl 2688017 ATSNKMHHEOVHQL-NSHDSACASA-N 447.613 4.348 0 50 IIAA CCc1ccc(N2CCN(S(=O)(=O)c3cc(Cl)c(OC)cc3Cl)CC2)cc1 2855421 DLLZEEQRYHEGIJ-UHFFFAOYSA-N 429.369 4.075 0 50 IIAA O=C(Nc1ccc(-n2cccn2)cc1)[C@H]1CC12CCN(C(=O)/C=C/c1cccs1)CC2 11814502 BXFVRZPYAZPRMA-MHNQQFQPSA-N 432.549 4.214 0 50 IIAA COc1ccc(CN2CCc3ccccc3C2)cc1OC[C@H](O)CN(C)Cc1ccccc1 12052154 HMSXKNVHOLTDKN-AREMUKBSSA-N 446.591 4.125 0 50 IIAA COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)Cc2cccnc2)c1OC 12432026 XGWYLIUSFDYPBI-RUZDIDTESA-N 427.504 4.297 0 50 IIAA CCOC(=O)c1nn(CCC(C)C)c2c1CN(C(=O)CCc1c[nH]c3ccccc13)CC2 14744684 LMXRBVXODXNUPG-UHFFFAOYSA-N 436.556 4.105 0 50 IIAA CN(Cc1cccc(OC[C@H]2CCCN(C(=O)c3cccs3)C2)c1)Cc1cnn(C)c1 14966408 VMHHRVIULGKJHM-FQEVSTJZSA-N 438.597 4.045 0 50 IIAA Cc1cnc(C)c(-c2ccc3c(c2)C[C@H](CNC(=O)Cc2cccc(C(F)(F)F)c2)O3)n1 14994793 RHHFRTJBWUJCGU-HXUWFJFHSA-N 441.453 4.442 0 50 IIAA COc1ccc2nc(CCN(C)Cc3nc(Cc4cccc(C(F)(F)F)c4)no3)[nH]c2c1 15074031 SODQTOIKXAKBMU-UHFFFAOYSA-N 445.445 4.239 0 50 IIAA COC(=O)c1ccc(C)c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c1 16310510 GTGYTSVOIUEDGI-UHFFFAOYSA-N 438.505 4.143 0 50 IIAA O=C(c1ccc(Cl)cc1)N1CCC2(CC1)NC(c1cccc(Br)c1)=NO2 169754869 SEXIBZYRKAQNHR-UHFFFAOYSA-N 434.721 4.016 0 50 IIAA CCCCN1C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc(Cl)cc4C=C[C@@H]3[C@@H]2C1=O 245255475 IOTZCKSJUFVLPC-MLNNCEHLSA-N 434.923 4.208 0 50 IIAA NC(=O)COc1ccc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)cc1 263586797 YBRVWHDFCQCZNR-HXUWFJFHSA-N 425.488 4.028 0 50 IIAA biogenic Cc1cn(Cc2ncc(C(F)(F)F)cc2Cl)c(=O)n(Cc2ccc(Cl)cc2)c1=O 263639684 DJPIAWWXXAGSBL-UHFFFAOYSA-N 444.240 4.136 0 50 IIAA Cc1oc2cc3oc(=O)c(CC(=O)NC[C@H]4CCCN5CCCC[C@@H]45)c(C)c3cc2c1C 888088766 QMJALVCBJHIMSQ-GCJKJVERSA-N 436.552 4.388 0 50 IIAA O=C(c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1)N1[C@H]2CCC[C@H]1COC2 1875260985 HWLGPEAIVDCNKA-OALUTQOASA-N 442.441 4.347 0 50 IIAA Cc1cccc2c1O[C@@H](C(=O)N[C@@H]1CC[C@H](NC(=O)c3occc3-c3ccccc3)C1)C2 2325838997 FTDZDEQEONBUMJ-RZUBCFFCSA-N 430.504 4.026 0 50 IIAA COc1ccc(C2=CSC(=S)NN2C(=O)Cc2ccc(Br)cc2)cc1 639507 MKSUBWHGCMXACU-UHFFFAOYSA-N 435.368 4.364 0 50 IIAA NC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Br)sc2c1CCCC2 676799 XEODLAWCPBEFCY-UHFFFAOYSA-N 443.750 4.159 0 50 IIAA CCN(CC)C(=O)c1sc(NC(=S)N2c3ccccc3C[C@H]2C)c(C(=O)OC)c1C 1118055 UVKKRRSVWIOFMB-CYBMUJFWSA-N 445.610 4.473 0 50 IIAA Cc1ccc(OCC(=O)NC(=S)Nc2cc(-c3nc4ncccc4o3)ccc2C)cc1 1172793 KLWIPERTYXAZLN-UHFFFAOYSA-N 432.505 4.399 0 50 IIAA CC(C)(C)OC(=O)CCN(CC(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21 2547868 GSLFOWYOHAYGNA-UHFFFAOYSA-N 425.481 4.054 0 50 IIAA in-vitro O=C(NC[C@@H]1CCC2(CCN(C(=O)/C=C/c3cc(F)ccc3F)CC2)O1)C1CCCCC1 11881103 DTGVHLOVMPPHOC-JLXBBBJOSA-N 446.538 4.215 0 50 IIAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(C(=O)c2cn3ccccc3n2)C1 12317721 IIYOHQMWZKMQQP-MRXNPFEDSA-N 440.931 4.267 0 50 IIAA COc1cc(CNCc2cc(C(C)C)no2)ccc1OC[C@H](O)CN1CCCCCCC1 12457881 MHIJBYSHKMWBRL-OAQYLSRUSA-N 445.604 4.102 0 50 IIAA CC(=O)c1cccc(NC(=O)N2CCC[C@H](CCC(=O)NCc3ccccc3F)C2)c1 12718663 JHUGTMASKIIOAC-GOSISDBHSA-N 425.504 4.369 0 50 IIAA O=C(NC[C@H](c1ccccc1)N1CCCCC1)c1cc(-c2ccc3c(c2)OCCO3)on1 15859651 FFLCDOIEVGXXNQ-OAQYLSRUSA-N 433.508 4.070 0 50 IIAA O=C(CN1CCN(Cc2ccc(Cl)cc2Cl)CC1)Nc1nc2ccccc2s1 23095833 TUQFLCYHVSFDHO-UHFFFAOYSA-N 435.380 4.359 0 50 IIAA COc1cc(CN2CCC(NC(=O)Nc3ccc(Cl)cc3)CC2)cc(OC)c1OC 57530810 GKIDSUDHCSQRBC-UHFFFAOYSA-N 433.936 4.152 0 50 IIAA Cc1ccc(C)c(N2N=C(C(=O)Nc3ncc(C4(O)CCCCC4)s3)CCC2=O)c1 225401551 PAKVYCGAYNHVQT-UHFFFAOYSA-N 426.542 4.033 0 50 IIAA CC(C)c1c(NC(=O)N2CCN(C3CCOCC3)C[C@@H]2C)cnn1-c1ccccc1Cl 489041781 LWXFFAHKZWCFAI-KRWDZBQOSA-N 445.995 4.366 0 50 IIAA Cc1ccc(Cn2c(-c3ccccc3)c(NC(=O)C(N)=O)s/c2=N\c2ccccc2)cc1 825176680 ZFKQZPMTVRIIMW-RFBIWTDZSA-N 442.544 4.230 0 50 IIAA COc1cc(-c2nc(-c3ccc(O)c(Cl)c3)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526580 MYQVSTWCTVQGFA-UHFFFAOYSA-N 440.839 4.451 0 50 IIAA CCc1occ(C)c1C(=O)N[C@H]1C[C@@](CNC(=O)c2cnc(F)c(C)c2)(c2ccccc2)C1 1875382980 ALLYAUDPAMXVPF-ZVWHWTBFSA-N 449.526 4.253 0 50 IIAA CCn1cc(CNC(=O)c2cc(-c3cc(OC)ccc3OC)nc3ccccc23)c(C)n1 1115175 KSCNZDVQWMUGPJ-UHFFFAOYSA-N 430.508 4.374 0 50 IIAA COc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)cc1 2625949 SFGOLULLGJSRFU-UHFFFAOYSA-N 431.521 4.128 0 50 IIAA CCOc1cccc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)c1OC 2874282 UAGCHBAIZDSRGX-NRFANRHFSA-N 438.509 4.112 0 50 IIAA Cc1cc(NC(=O)c2cc3nc(C4CC4)cc(C(F)(F)F)n3n2)n(-c2ccccc2)n1 2884990 UNHSDPGWGTVBAS-UHFFFAOYSA-N 426.402 4.372 0 50 IIAA CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 8757316 RSCJZQSUGBIMQY-NRFANRHFSA-N 436.899 4.384 0 50 IIAA O=C(NCc1ccccc1)c1cc2cc(Br)cc(Br)c2oc1=O 8952123 VHVMIUJWCHHUPE-UHFFFAOYSA-N 437.087 4.248 0 50 IIAA COc1ccccc1NC(=O)[C@@H]1CC12CCN(Cc1coc3ccc(C)cc3c1=O)CC2 11975163 PMNIRIMXDXETNM-FQEVSTJZSA-N 432.520 4.351 0 50 IIAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(C(=O)c2cccs2)CC1 12386208 HSQVPYLRCOXXTQ-UHFFFAOYSA-N 425.514 4.075 0 50 IIAA COc1cccc(OC)c1[C@@H]1C[C@H]2CN(Cc3cccc(Cl)c3)C(=O)[C@]23CCCN13 12753457 AVKVLQLMSCASQA-KDLAUNOPSA-N 426.944 4.295 0 50 IIAA CC(C)CC[C@@]1(C2CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)NC(=O)NC1=O 14879313 IWPPPKXJWASZFG-MHZLTWQESA-N 449.595 4.492 0 50 IIAA Cc1cc(C(=O)N2CCC(Oc3cccc(CN(C)Cc4ccsc4)c3)CC2)n(C)n1 14957813 NZWYTXLACOIWEF-UHFFFAOYSA-N 438.597 4.106 0 50 IIAA CN(Cc1cccc(OC[C@H]2CCCN(C(=O)C3CCCCC3)C2)c1)Cc1cnn(C)c1 14960092 DSWHHUUGTFDXOC-QFIPXVFZSA-N 438.616 4.250 0 50 IIAA Cc1cc(C)cc(NC(=O)[C@H]2CC23CCN(C(=O)c2cn(C)c4ccccc4c2=O)CC3)c1 14999706 VBPHSUXLNMATDX-JOCHJYFZSA-N 443.547 4.036 0 50 IIAA NC(=O)c1cc2cc(Br)ccc2o/c1=N\c1ccc(OC(F)(F)F)cc1 17130846 JIYCILSHDFLXSY-KQWNVCNZSA-N 427.176 4.425 0 50 IIAA O=C(c1ccc(Oc2ccccc2)cc1)[C@H]1CCCN(C(=O)c2cnn3cccnc23)C1 67846785 HBBGYSQBHWPFGO-IBGZPJMESA-N 426.476 4.257 0 50 IIAA C[C@H](NC(=O)C(F)(F)C(F)(F)C(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2)[C@H]1C[C@H]2CC[C@H]1C2 239287391 CRSOEMNMWKABAN-JHYQVHTPSA-N 432.502 4.139 0 50 IIAA C[C@H]1CN(CCC(=O)N2CCCC[C@H]2c2nc3cc(F)ccc3[nH]2)Cc2ccccc2O1 243956746 CDGNBWWVLIWAKE-JTSKRJEESA-N 436.531 4.429 0 50 IIAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2cccnc2)cc1OC 263585804 MULJLXNLDVSDMO-OAHLLOKOSA-N 445.427 4.019 0 50 IIAA biogenic COC(=O)c1ccc(NC(=O)N2CCc3[nH]c4c(Br)cccc4c3C2)cc1 263586088 PXAMNQISNGRUSW-UHFFFAOYSA-N 428.286 4.307 0 50 IIAA biogenic CCOc1cccc2cc([C@H]3CC(c4cccc(C)c4)=NN3C(=O)CCC(=O)O)c(O)nc12 328600509 YAEVTAXGZINYIA-HXUWFJFHSA-N 447.491 4.190 0 50 IIAA C[C@H]1C[C@H](NC(=O)NCC2(c3ccc(Cl)cc3)CCC2)c2ccsc2S1(=O)=O 460348502 LOBFKFWJVOZDNU-GUYCJALGSA-N 439.002 4.430 0 50 IIAA COc1ccc(CCNC(=O)c2c[nH]nc2-c2ccc(Cl)cc2)cc1Br 1875358333 RLPQZUNAMSWWFD-UHFFFAOYSA-N 434.721 4.474 0 50 IIAA O=C(C[C@](O)(c1nc2ccccc2o1)C(F)(F)F)N[C@H](c1ccccc1)[C@@H]1CCCO1 1875391778 JCTPJBVVKJBZTG-DSKINZAPSA-N 434.414 4.004 0 50 IIAA Cc1cccc(Nc2nc3nonc3nc2Nc2ccccc2I)c1 714218 GLQMQYQAMAGHBR-UHFFFAOYSA-N 444.236 4.413 0 50 IIAA CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCc2ccc(Cl)cc2)cc1 839803 HGMYQVFOFVJHGH-UHFFFAOYSA-N 428.941 4.236 0 50 IIAA CCOC(=O)c1sc(NC(=O)COc2ccc(Cl)cc2C)c(C(=O)OCC)c1C 946445 SIJYVNOMRYJECI-UHFFFAOYSA-N 439.917 4.389 0 50 IIAA CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(C(=O)OC)cc3)C(=O)[C@@H]12 1092985 OIRVXXYXCOYSQP-MSRUFZRRSA-N 437.495 4.434 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2cccc(C)c2C)cc1 1142613 UBYPLDAHTJJOIZ-UHFFFAOYSA-N 448.588 4.392 0 50 IIAA CCOc1ccc(CN2CCC[C@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)cc1 11662097 PQXDSGJHECNVIX-HXUWFJFHSA-N 440.584 4.411 0 50 IIAA COc1cc(-c2nc3ccccc3s2)cc2c1OCCN(C(=O)CCn1ccc(C)n1)C2 11980650 DYLBPSAKXOJRKA-UHFFFAOYSA-N 448.548 4.288 0 50 IIAA Cc1cc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2c(C)cccc12 12000320 FTEJYMWROCJTBQ-UHFFFAOYSA-N 432.549 4.380 0 50 IIAA O=C(Nc1ccc(-c2cccc(F)c2)cc1)[C@H]1CCCN(C(=O)c2n[nH]c3c2CCC3)C1 12317165 UWKILJSSXXRZEH-SFHVURJKSA-N 432.499 4.195 0 50 IIAA Cc1ccc(C(=O)N(CC2CCN(C3Cc4ccccc4C3)CC2)C[C@@H]2CCCO2)cc1 12432810 JIQCWXLJFTXJNW-MHZLTWQESA-N 432.608 4.496 0 50 IIAA COc1ccc(CN(C)Cc2cc3cc(F)ccc3[nH]2)cc1OC[C@@H](O)CN(C)C(C)C 12596850 GMOKQICMMRSOGF-QFIPXVFZSA-N 443.563 4.028 0 50 IIAA C[C@@H](Cc1ccc2c(c1)OCO2)c1cc(C(=O)N(C)Cc2ccc3nsnc3c2)on1 14978690 APPMDORNTFCALM-ZDUSSCGKSA-N 436.493 4.026 0 50 IIAA CCOc1ccc(CN2CCN(Cc3cnc(-c4ccccc4)s3)C[C@H]2CCO)cc1 36385719 ZMNCFUGXZWTEJY-JOCHJYFZSA-N 437.609 4.278 0 50 IIAA CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4cccc(OC)c4)N(c4ccccc4)O[C@H]3C2=O)cc1 229979910 MSOIFKSYWYSVLK-RBZQAINGSA-N 444.487 4.145 0 50 IIAA C[C@H]1C[C@@H](C)CN(c2nc(O)c3c(n2)NC(=O)C[C@@H]3c2ccccc2OC(F)(F)F)C1 822355251 MHPXAABZQUUHKZ-MBNYWOFBSA-N 436.434 4.037 0 50 IIAA CC1(C(=O)N2CCC([S@](C)(=O)=NC(=O)C3CC4(CCC4)C3)CC2)CCC(F)(F)CC1 2332238663 HESJOGPKQPLJIK-PMERELPUSA-N 444.588 4.398 0 50 IIAA COc1cc(NC(=O)[C@H]2CC(c3cccc(Br)c3)=NO2)c(OC)cc1Cl 814940 KKQOZNCACVLWQR-QGZVFWFLSA-N 439.693 4.251 0 50 IIAA CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccsc2)CCO3)C1 12001482 KFBHKTZFZDYYFR-QFIPXVFZSA-N 441.641 4.223 0 50 IIAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C2CCN(CC)CC2)CC1 12072341 KJOFOVKHMMGBAP-UHFFFAOYSA-N 426.523 4.378 0 50 IIAA COc1ccc(CCNc2ncnc3sc(C(=O)NC4CCCC4)c(C)c23)cc1OC 12131688 NCEFBANWYFEKOZ-UHFFFAOYSA-N 440.569 4.344 0 50 IIAA COc1ccc2cc(CNCc3cn(C)nc3C)c(=O)n(Cc3ccccc3Cl)c2c1 12166413 HUVABMNPAVYQJI-UHFFFAOYSA-N 436.943 4.044 0 50 IIAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(=O)C(=O)c2ccccc2)CC1 12575554 BLAZFJLHYMPCMV-UHFFFAOYSA-N 447.453 4.303 0 50 IIAA Cc1ccccc1OCCOc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1 13942566 OXGXRDDLZMPNTN-KQWNVCNZSA-N 428.513 4.223 0 50 IIAA C/C=C(\C)CNc1cnc2c(c1)c(NC(=O)[C@@H](C)CC)c(C(=O)OC)n2C[C@H]1CCCO1 14532829 KXEBZTNGPANWRD-NLWUEODWSA-N 442.560 4.365 0 50 IIAA Cn1cc(CN2CCC([C@H](Cc3ccccc3)N(C(=O)c3ccco3)C3CC3)CC2)cn1 14879004 ITGZKDJVNRUOPH-DEOSSOPVSA-N 432.568 4.141 0 50 IIAA Cc1nc(N2CCC(C(=O)N(C)[C@@H](C)c3ccc4c(c3)OCCO4)CC2)nc2ccccc12 14992762 MEQBOCSZENJSNA-SFHVURJKSA-N 446.551 4.145 0 50 IIAA CC(=O)c1cc(C(=O)N2CC[C@H]3[C@H](CCCN3C(=O)/C=C/c3ccc(F)cc3)C2)cs1 14992826 SGBXTHMNQDZZBE-DTTNNNINSA-N 440.540 4.256 0 50 IIAA COc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3ccoc3)c(N3CCCC3)nc2c1 15071295 KTCCBUCIMGFZHZ-JOCHJYFZSA-N 435.524 4.258 0 50 IIAA COc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)Nc2cccc(Br)c2)cc1 16511692 TXXOUFOBQPZADV-LDADJPATSA-N 441.281 4.460 0 50 IIAA CC(C)NC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c1=O 102453718 CPOATRDLUVEMCN-HRFSGMKKSA-N 449.595 4.076 0 50 IIAA C[C@H](NC(=O)COc1ccc(C(=O)c2ccccc2)cc1)C1CCN(CC(F)(F)F)CC1 170617763 DAWFHWVIHNYNTK-KRWDZBQOSA-N 448.485 4.075 0 50 IIAA Cc1nc(-c2ccccc2)sc1COC(=O)/C(=C/c1cccc(F)c1)n1nnnc1C 725915822 LVAGTVSCTIVWMM-UNOMPAQXSA-N 435.484 4.294 0 50 IIAA CO[C@@H]1Cc2ccc(NC(=O)CCc3nc(O)c4c5c(sc4n3)C[C@H](C)CC5)cc2C1 784712480 CALVOBDCXRUYLD-CXAGYDPISA-N 437.565 4.207 0 50 IIAA CC(=O)Nc1cccc(C(=O)N2CCC[C@]3(CCc4cnc(-c5ccccc5)nc43)C2)c1 2356157131 BEZKZAKNYGGCNI-SANMLTNESA-N 426.520 4.222 0 50 IIAA Cc1ccccc1C(=O)N[C@H](NC(=S)Nc1cccc(O)c1)C(Cl)(Cl)Cl 939594 VJMWOTWSKYKKCG-OAHLLOKOSA-N 432.760 4.113 0 50 IIAA CC(=O)Oc1c(Cl)cc(N(C(C)=O)S(=O)(=O)c2ccccc2)c(Cl)c1Cl 1234476 ZRURWZKNRIMYAF-UHFFFAOYSA-N 436.700 4.314 0 50 IIAA O=C(CSc1nnc(-c2ccco2)o1)Nc1ccn(Cc2c(F)cccc2Cl)n1 2809556 KAJGLGJCUKRLHR-UHFFFAOYSA-N 433.852 4.098 0 50 IIAA O=C1OC(c2cccc(Cl)c2)=N/C1=C\c1ccccc1OS(=O)(=O)c1ccccc1 2957741 MLTSXKIWVQNYDR-RGEXLXHISA-N 439.876 4.452 0 50 IIAA CCOC(=O)[C@]12C(=O)Oc3ccc(Br)cc3[C@H]1[C@]2(CC)C(=O)c1ccccc1 4110968 SREZMYOWPYEYBU-WTOYTKOKSA-N 443.293 4.294 0 50 IIAA CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(F)cc3)c(OC)c2)C1=O 6491931 GYIVXABLSOTFLZ-YBFXNURJSA-N 445.468 4.013 0 50 IIAA COC(=O)c1ccc(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)nn(C)c2=O)cc1 8613926 PIWDWAZUICMHBQ-UHFFFAOYSA-N 439.471 4.153 0 50 IIAA Cc1cccc(OC2CCN(C(=O)c3cn(Cc4ccc(F)cc4Cl)nn3)CC2)c1 11813893 KGMJWECOVRLGSA-UHFFFAOYSA-N 428.895 4.111 0 50 IIAA COCCNC(=O)c1ccc(OC2CCN([C@@H](C)Cc3ccc(F)cc3)CC2)c(Cl)c1 11842668 MIHJOOUUPZGPRN-KRWDZBQOSA-N 448.966 4.330 0 50 IIAA O=C(CC[C@]1(Cc2ccc(F)cc2)CCC(=O)N1)NCc1scnc1-c1ccccc1 11881980 CEGITHHYRPMMHZ-XMMPIXPASA-N 437.540 4.237 0 50 IIAA COc1cccc(CNc2ncnc3sc(C(=O)N(C)CC(C)C)c(C)c23)c1OC 12038675 CKMSXKBHIBIYOA-UHFFFAOYSA-N 428.558 4.357 0 50 IIAA O=C(Nc1ccccc1Oc1cccnc1)[C@H]1CCCN(C(=O)/C=C/c2ccccn2)C1 12203285 VSOQWTWHHARJSQ-HYSAVQALSA-N 428.492 4.159 0 50 IIAA CCCCn1c(CN2CCCC[C@@H]2CCCO)cnc1S(=O)(=O)CCCC(C)C 12304814 FAMVHNNYELAVBE-HXUWFJFHSA-N 427.655 4.020 0 50 IIAA C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 12380754 XATOJAGZEQRSNP-VIFPVBQESA-N 441.258 4.318 0 50 IIAA CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)[C@@H](C)n2ccnc2C(C)C)CC1 12434251 BCANUERMKLXXHX-HXUWFJFHSA-N 425.573 4.372 0 50 IIAA O=C1C[C@H](N2CCN(c3ccc(Cl)c(Cl)c3)CC2)C(=O)N1c1cccc(Cl)c1 12628351 ZHZDXNACZYQZSL-SFHVURJKSA-N 438.742 4.101 0 50 IIAA O[C@H](COc1ccccc1Cl)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 20387430 AQSFPWZOGDCWLN-QHCPKHFHSA-N 436.983 4.487 0 50 IIAA O=C(NCCCCCN1CCOCC1)c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1 20598572 LUIZJCPCOQELBA-UHFFFAOYSA-N 441.959 4.304 0 50 IIAA CC(C)c1ccc(-c2cn3nc(N4CCC(CN5CCN(C)CC5)CC4)sc3n2)cc1 145326764 RFHSWNJYHRAOMP-UHFFFAOYSA-N 438.645 4.045 0 50 IIAA Cc1ccc(-c2nc(C)c([C@@H](C)NC(=O)N3CCC(N4CCCC4=O)CC3)s2)cc1 170623136 NAOMNNOMAGYQGV-QGZVFWFLSA-N 426.586 4.284 0 50 IIAA CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CCc3sccc3[C@H]1c1ccccc1)C(=O)C2 241588099 OZQTVTHMVUMHQP-AMHTUMDSSA-N 429.607 4.421 0 50 IIAA Cc1ccc2c(CCC(=O)N(C)C[C@@H](O)COc3ccc(C(F)(F)F)cc3)c[nH]c2c1 474960596 AQEASUYFQMHFPS-GOSISDBHSA-N 434.458 4.326 0 50 IIAA COc1ccc(OC)c([C@H](C(=O)O)N2CCC(c3cc(Cc4ccccc4)[nH]n3)CC2)c1 1506415554 YQCJSSSGIZQMMS-XMMPIXPASA-N 435.524 4.023 0 50 IIAA O=C(O)C[C@@H](NC(=O)CCCCCn1cc(-c2ccc(F)c(F)c2)nn1)c1ccccc1 1875354450 WDJGRJLFGOOCHZ-HXUWFJFHSA-N 442.466 4.116 0 50 IIAA O=C(COc1ccccc1)NC(=S)Nc1cc(-c2nc3ncccc3o2)ccc1Cl 980426 OOWBNOHMWUOUMC-UHFFFAOYSA-N 438.896 4.435 0 50 IIAA CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)sc(C(N)=O)c1C 1199831 UBLSUGNDNBMZRJ-SECBINFHSA-N 445.324 4.045 0 50 IIAA COc1cc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)n2C)cc(OC)c1OC 2690519 KPIRKFHKMDBFKT-UHFFFAOYSA-N 433.917 4.136 0 50 IIAA COc1ccc(Cc2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2C)cc1 2847228 AVYKEIGQBUDDKB-UHFFFAOYSA-N 437.352 4.452 0 50 IIAA COc1ccc(N2C(=O)c3ccc(C(=O)O[C@H](C)C(=O)c4ccc(C)cc4)cc3C2=O)cc1 8721697 PPZZMXIMDBDSCJ-MRXNPFEDSA-N 443.455 4.232 0 50 IIAA O=C(COc1ccccc1C(=O)NCCc1ccccc1)NC12CC3CC(CC(C3)C1)C2 9614275 LBTCUXUOBUAHKH-UHFFFAOYSA-N 432.564 4.123 0 50 IIAA CCOC(=O)[C@]1(CCCc2ccccc2)CCCN(C(=O)CSc2ccncc2)C1 12304584 ZAQOBGLNZMXNCB-XMMPIXPASA-N 426.582 4.369 0 50 IIAA CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2ccccc2Br)CC1 12381900 WQGSLIKYWIBUNN-UHFFFAOYSA-N 430.346 4.006 0 50 IIAA CC(=O)c1cc(CN2CCC(Oc3ccc(C(=O)NCc4ccncc4)cc3)CC2)cs1 12434789 NYIONWGONJFUQW-UHFFFAOYSA-N 449.576 4.319 0 50 IIAA COc1cc(Cl)c(CN2CCC[C@@](CO)(Cc3ccc(F)cc3F)C2)cc1OC 12582583 ZGUMIQVDDKJTDA-JOCHJYFZSA-N 425.903 4.453 0 50 IIAA COc1cccc(C(=O)N2CCC[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c1 15076468 ARQIZYJGCPNAPK-OAQYLSRUSA-N 447.501 4.141 0 50 IIAA CC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccs2)cc1 20310841 GFFSNYVRKLSLJQ-UHFFFAOYSA-N 449.557 4.440 0 50 IIAA Cc1nc(-c2ccsc2)sc1C(=O)Nc1ccc2oc(N3CCOCC3)nc2c1 170620377 JUIIUXGLPNCSSP-UHFFFAOYSA-N 426.523 4.410 0 50 IIAA Cc1ccc(C(=O)NCC(=O)N2CCO[C@H](c3cc(F)c(Cl)cc3Cl)C2)cc1C 170622776 PERGALOWTOESGO-IBGZPJMESA-N 439.314 4.079 0 50 IIAA C[S@](=O)Cc1ccc(Cl)c(NS(=O)(=O)Cc2ccc(OC(F)(F)F)cc2)c1 225394025 BMMMMJRIXZHZLX-SANMLTNESA-N 441.880 4.059 0 50 IIAA COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccc(F)cc3F)N3CCCC3)no2)cc1 227155739 QWXMCJGFZWVKTP-NRFANRHFSA-N 427.451 4.195 0 50 IIAA Cc1c(C(=O)N2CCN(C(=O)Nc3ccc4c(c3)NC(=O)CC4)CC2)sc2ccccc12 438410890 VSFLCQQLENCPFN-UHFFFAOYSA-N 448.548 4.084 0 50 IIAA O=C(c1cccc(CNC(=O)N2C[C@H](c3ccccc3)[C@H]3CCCC[C@H]32)c1)N1CCOCC1 486778488 RCUUTRQDHPBLGV-UBFVSLLYSA-N 447.579 4.027 0 50 IIAA CN(C)c1ccc(-c2nc(-c3coc(CC4CC4)n3)n(C[C@@H]3CCCC3(F)F)n2)cn1 1875340651 LSDVLQJTZQHRHQ-INIZCTEOSA-N 428.487 4.449 0 50 IIAA CN(C)c1ccc(-c2nc(-c3coc(CC4CC4)n3)n(C[C@H]3CCCC3(F)F)n2)cn1 1875340652 LSDVLQJTZQHRHQ-MRXNPFEDSA-N 428.487 4.449 0 50 IIAA O=C1C[C@H]2CCCCN2CCCN(C(=O)c2cc(C3CC3)nc3ccccc23)CCCCN1 2100533418 OHYPERQWDUOAME-OAQYLSRUSA-N 448.611 4.099 0 50 IIAA CCCn1nnnc1NCc1cc(Br)c(OCc2ccccc2)c(OC)c1 816284 ZOCCVUUDAWXJLT-UHFFFAOYSA-N 432.322 4.045 0 50 IIAA CCC(CC)COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OC)c(Br)c1 823553 CEMDODFBVVTCOD-KRWDZBQOSA-N 425.323 4.065 0 50 IIAA COc1ccc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1Cl 951539 VJNMFFSYBFVOOM-HXUWFJFHSA-N 434.879 4.195 0 50 IIAA O=C(Nc1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 1053652 HTQYRFVAYXEOQS-UHFFFAOYSA-N 435.307 4.256 0 50 IIAA CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 1131086 VQUXLLYVHKGQRO-UHFFFAOYSA-N 432.933 4.270 0 50 IIAA COc1ccc(-c2n[nH]c(S[C@@H]3CC(=O)N(c4cccc5ccccc45)C3=O)n2)cc1 2356129 WJFQYHHCGVUYHV-LJQANCHMSA-N 430.489 4.058 0 50 IIAA CCOC(=O)[C@]1(CCCc2ccccc2)CCCN(C(=O)c2cc(C(C)C)nn2C)C1 11703947 VALRQQFTBRKKJJ-RUZDIDTESA-N 425.573 4.352 0 50 IIAA Cc1ccc(C(=O)Nc2ccc(N3CCC(N(C)Cc4nccn4C)CC3)cc2)c(C)c1 12097822 GAMVKKOAVHQPAU-UHFFFAOYSA-N 431.584 4.390 0 50 IIAA CC[C@@H](Nc1ncnc2sc(C(=O)N3CCC(CO)CC3)c(C)c12)c1cccs1 12149132 VMHDNXSAIMHYBY-OAHLLOKOSA-N 430.599 4.469 0 50 IIAA COc1cc(CN(Cc2cccnc2)C(=O)c2ccccc2OC)ccc1O[C@@H]1CCOC1 12165236 VBVNHETXESZNEP-OAQYLSRUSA-N 448.519 4.109 0 50 IIAA CSc1ccc(CN2CCC[C@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1 12754084 NUMBKYSKIRLNLO-OAQYLSRUSA-N 438.641 4.145 0 50 IIAA CCCCn1c(CN2CCCC[C@H]2c2nccs2)cnc1S(=O)(=O)CC1CCC1 15065768 QRXGZHABNBDTTO-IBGZPJMESA-N 436.647 4.441 0 50 IIAA CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc1ccccc1 27641893 GGXICVAJURFBLW-CFPCARGSSA-N 432.601 4.186 0 50 IIAA in-vitro Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c2ccc(Cl)cc2C)cc1 101370309 YLONGHOTGSVBSO-WFXMLNOXSA-N 447.000 4.457 0 50 IIAA C[C@H]1CO[C@@H](c2cccc(C(F)(F)F)c2)CN1C(=O)c1ccc2c(c1)N[C@H](C)CC(=O)N2 1298394722 CIDUIEQMGDUEIV-LAPQFRIASA-N 447.457 4.450 0 50 IIAA O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)N[C@H]1CCCc2c1[nH]c1c(Cl)cccc21 1772491440 SJMKRGKUWJWJMR-NWZZKEMCSA-N 447.004 4.041 0 50 IIAA COc1ccccc1C[C@H](C)N(Cc1ccccc1)C(=O)Nc1cccc(OCC(N)=O)c1 1875260894 BXRIPHRWPIVAMV-IBGZPJMESA-N 447.535 4.225 0 50 IIAA O=C(O)[C@H](Cc1ccccc1Br)NC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 2325838940 DBIMKQDOZVBYTB-HEHKJECRSA-N 440.765 4.139 0 50 IIAA Cc1noc(C)c1[C@@H](C)CC(=O)N=[S@@](C)(=O)C1CCN(c2nc3ccccc3o2)CC1 2332239028 UHDUCOKXHCNYPJ-PSKUBERUSA-N 444.557 4.220 0 50 IIAA CC(C)NC(=O)c1ccnc(N2C[C@@H]3C[C@H](C2)[C@@H]2CCCCN2[C@H]3Cc2ccccc2)c1 2356157249 HHAWKXGQAVXPDV-ROHNOIKCSA-N 432.612 4.142 0 50 IIAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1 670756 ZARIWIPMEUGQKY-UHFFFAOYSA-N 431.341 4.041 0 50 IIAA O=C(Nc1ccc(I)cc1)c1cc2cc(Cl)ccc2oc1=O 841654 BDXMPEPMGYGDRE-UHFFFAOYSA-N 425.609 4.303 0 50 IIAA CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 1118460 BZCHMDZZGSWXJO-FQEVSTJZSA-N 430.888 4.119 0 50 IIAA COc1ccc(NC(=O)Nc2ccn(Cc3ccc(Br)cc3)n2)cc1OC 1121543 JTJHVWQAQKNPPY-UHFFFAOYSA-N 431.290 4.355 0 50 IIAA O=C1c2ccccc2C(=O)N1[C@H]1C(=O)N(c2ccc(Br)cc2)[C@@H]1c1ccccc1 1189380 NKDLLUMNWOVTBB-WOJBJXKFSA-N 447.288 4.202 0 50 IIAA COc1ccc(C(=O)N[C@@H](NC(=S)Nc2ccccc2C)C(Cl)(Cl)Cl)cc1 1232332 ZUUJJMGGGLIQDI-INIZCTEOSA-N 446.787 4.416 0 50 IIAA O=C(Cn1nc(C(F)(F)F)cc1C1CC1)Nc1ccn(Cc2c(F)cccc2Cl)n1 2794741 HHVFTNRTHFHMSD-UHFFFAOYSA-N 441.816 4.455 0 50 IIAA Cc1ccc(C2=N/C(=C/c3cc(C)ccc3OS(=O)(=O)c3ccccc3)C(=O)O2)cc1 2822437 XXXHAJZYGSMNOW-RCCKNPSSSA-N 433.485 4.416 0 50 IIAA Cc1ccc(-n2c(SCC(=O)Nc3ccc4cn[nH]c4c3)nnc2-c2ccco2)cc1 6492474 CKRFYDXCBMBJSF-UHFFFAOYSA-N 430.493 4.443 0 50 IIAA COc1ccc(-c2noc(CN(C)Cc3cc4cc(F)ccc4[nH]3)n2)c(OC)c1OC 11840903 HWXNZWOKPQNRNN-UHFFFAOYSA-N 426.448 4.015 0 50 IIAA CCOc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2nnc3n2CCCC3)cc1 11844639 QSOPKOQUTFNTBB-DEOSSOPVSA-N 441.535 4.282 0 50 IIAA 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 12658021 JBBNFGYRYNBDIH-IVUJLWJZSA-N 430.541 4.110 0 50 IIAA biogenic COc1ccc(CN2C(=O)N(C)C3(CCN(CC[C@H](C)c4ccc(C)o4)CC3)C2=O)cc1 14542936 SZRIOSIHLQKJQT-SFHVURJKSA-N 439.556 4.019 0 50 IIAA COc1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)/C=C/c2ccccc2Cl)C3)nn1 14879185 JIYJZKGLVUDPQK-JKNJVXJCSA-N 439.874 4.078 0 50 IIAA COc1ccc(-c2n[nH]cc2CN2CCC[C@H](C(=O)c3ccc(OC)cc3OC)C2)cc1 15074300 QUSADPXRZUPWIM-SFHVURJKSA-N 435.524 4.197 0 50 IIAA O=C(NCc1cccnc1)[C@@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2 20729765 ZMVGAKIDROKANV-DEOSSOPVSA-N 425.532 4.450 0 50 IIAA O=C(c1cccc(Nc2cnccn2)c1)N1CCO[C@H](c2ccc(Br)cc2)C1 170634398 FOTOMYLFRZACBF-IBGZPJMESA-N 439.313 4.196 0 50 IIAA CC(C)(C)c1cnc(CCC(=O)OCc2nnc(Cc3ccccc3Br)[nH]2)o1 225391269 GXDLTKPIPFFSGE-UHFFFAOYSA-N 447.333 4.120 0 50 IIAA COc1ccc(NC(=O)C[C@@H](c2cccc3ccccc23)n2cccc2)cc1-c1nnn[nH]1 263588212 QKUQYJLOZPGJRR-QFIPXVFZSA-N 438.491 4.448 0 50 IIAA CN(Cc1ccco1)Cc1ccccc1CNC(=O)N1CC[C@]2(C1)OCc1ccccc12 472760805 AKUGPMDGYGBRIU-AREMUKBSSA-N 431.536 4.253 0 50 IIAA C[C@@H]1CN(c2cccc(CN(C)[C@@H]3CCc4c(Br)cccc43)c2)S(=O)(=O)C1 1875391786 ICFJFBQWHJFJIO-QVKFZJNVSA-N 449.414 4.354 0 50 IIAA CO[C@@H](C)CNC(=O)c1ccc(-c2ccc3[nH]c(O)c(-c4cccs4)c(=O)c3c2)cc1 2356165691 GNBRBKDGWPAIHY-AWEZNQCLSA-N 434.517 4.394 0 50 IIAA COc1c(S(=O)(=O)N2CCN(c3cc(C)ccc3C)CC2)ccc(Cl)c1Cl 644489 VZHKPPSEGBFJPS-UHFFFAOYSA-N 429.369 4.130 0 50 IIAA CCCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(I)c2)cc1 2132042 MNCVRQJNKIXTRD-UHFFFAOYSA-N 439.249 4.119 0 50 IIAA Cc1n[nH]c(O)c1[C@@H](c1c(O)n[nH]c1C)c1cn(Cc2ccc(F)cc2)c2ccccc12 8690031 NFWLZUZBNZNKQN-UHFFFAOYSA-N 431.471 4.483 0 50 IIAA CCOc1cc(CN(C)Cc2nnc(SCCOc3ccccc3)n2C)ccc1OC 12035184 UQHDPANLFGSWDK-UHFFFAOYSA-N 442.585 4.026 0 50 IIAA Cc1ccc(S(=O)(=O)NC[C@@H](C)Oc2cccc(CN(C)Cc3ccsc3)c2)cc1 12052600 QJQXRSFCMRNLRX-LJQANCHMSA-N 444.622 4.434 0 50 IIAA CN1CCC[C@@H](CN(CCc2ccccc2)C(=O)CCc2nc(-c3ccccc3)no2)C1 12057058 GOMMEZFAVPNSPB-JOCHJYFZSA-N 432.568 4.082 0 50 IIAA COc1ccc(NC(=O)CC[C@H]2CCCN(S(=O)(=O)c3cc(C)ccc3C)C2)c(C)c1 12711681 USYPMTJNQGEMFI-HXUWFJFHSA-N 444.597 4.440 0 50 IIAA COc1cccc(CNC(=O)CC[C@@H]2CCCN(C(=O)c3csc(C(C)C)n3)C2)c1 13593697 MFBQRMDAODKONI-KRWDZBQOSA-N 429.586 4.224 0 50 IIAA COc1cc(Br)c(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 14009894 ARNALUZJZHHPGO-MKMNVTDBSA-N 437.677 4.217 0 50 IIAA C[C@@H](CCc1ccc(O)cc1)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(c2ccccc2)CC1 14988967 XGANWPVBDRBNTQ-BKMJKUGQSA-N 447.623 4.164 0 50 IIAA CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)O[C@H](C)C(=O)c4ccc(C)cc4)cc3)C(=O)[C@H]12 100887702 UMIGZFAKHCNYMX-UFWSDVQLSA-N 443.499 4.125 0 50 IIAA CC1=NS(=O)(=O)N(Cc2ccccc2)C=C1C(=O)OCc1ccc(C(C)(C)C)cc1 169755148 PIIICDRKOVYDPR-UHFFFAOYSA-N 426.538 4.133 0 50 IIAA COc1cc2oc(=O)cc(-c3ccccc3)c2cc1CCC(=O)N[C@@H](CO)c1ccccc1 230208091 JOVNQKSSMBTNKV-QHCPKHFHSA-N 443.499 4.251 0 50 IIAA biogenic Cc1noc(-c2cccnc2NCC2(c3cccc(Br)c3)CCOCC2)n1 301352238 JGEDWFLNTOTPEE-UHFFFAOYSA-N 429.318 4.363 0 50 IIAA CC(C)NC(=O)c1ccnc(N2CCC[C@]3(CCc4cnc(-c5ccccc5)nc43)C2)c1 1704308747 JFWXGKQSYBSBJJ-SANMLTNESA-N 427.552 4.161 0 50 IIAA O=C(c1ccc2nc[nH]c2c1)N1CCCOc2cccc(c2)CC[C@H]2CCCCN2CC1 1857698959 CFXJVDVULKAQCP-JOCHJYFZSA-N 432.568 4.275 0 50 IIAA COc1ccc(-c2cc(NC(=O)c3cc(CNC(=O)OC(C)(C)C)cs3)ncn2)cc1 1875356157 HPTVWSBWZYKJBL-UHFFFAOYSA-N 440.525 4.491 0 50 IIAA Cc1c(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C 752142 IQJDGZSXELBUMO-UHFFFAOYSA-N 442.544 4.278 0 50 IIAA COc1cccc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)c1 2813035 WUSMYDJYHJAMES-UHFFFAOYSA-N 438.549 4.454 0 50 IIAA Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(Br)c(C)c2)S(C)(=O)=O)cc1C 2884265 CQDOKUNODHCXBS-HNNXBMFYSA-N 439.375 4.168 0 50 IIAA CCOC(=O)N[C@@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl 3122262 WYZFCRINIZBSRU-SECBINFHSA-N 449.585 4.178 0 50 IIAA CC(C)c1cc(C(=O)N2CCC[C@H](C(=O)Nc3ccccc3Oc3cccnc3)C2)no1 11937728 UUAYXXGCZNRQRF-KRWDZBQOSA-N 434.496 4.476 0 50 IIAA COc1ccc(-c2ccc(C(=O)NCc3nnc(SC)n3Cc3ccccc3)o2)cc1 12037918 GTHOSKWTBWXGRV-UHFFFAOYSA-N 434.521 4.247 0 50 IIAA O=C(Nc1ccc(-n2cccn2)cc1)[C@@H]1CCCCN1Cc1cccn1-c1ccccn1 12448666 VDXVEUVHGSMYOQ-QHCPKHFHSA-N 426.524 4.051 0 50 IIAA Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)OC[C@H]4CCCCN4C)c3n2)cc1 21789074 WHNDBNVHEBJKAL-MRXNPFEDSA-N 432.446 4.365 0 50 IIAA COc1ccccc1-c1c(C)nn2c(N3CCN(Cc4ccccc4)CC3)cc(C)nc12 54284534 FBTWJBDSPSQIHU-UHFFFAOYSA-N 427.552 4.344 0 50 IIAA Cc1ccc(N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccc(Cl)cc2)cc1 101470866 CYMPROFODUCBHH-FIKGOQFSSA-N 432.973 4.149 0 50 IIAA COC(=O)c1nc(NC(=O)c2cc(-c3ccc(OC)cc3)nn2C)sc1-c1ccccc1 170622220 IIWUIROISOBMRI-UHFFFAOYSA-N 448.504 4.258 0 50 IIAA O=C(NC[C@H](O)c1c(Cl)cccc1Cl)c1csc(-c2ccc3c(c2)OCO3)n1 170637438 REDDMACAVQHZHJ-AWEZNQCLSA-N 437.304 4.309 0 50 IIAA Cc1ccccc1C(=O)N1N=C(c2ccccc2NS(C)(=O)=O)C[C@@H]1c1cccs1 225495511 WTGSBUACTYSRQR-HXUWFJFHSA-N 439.562 4.420 0 50 IIAA Cn1ccnc1[C@@H]1CCCN(C(=O)c2ccsc2NC(=O)c2ccc3c(c2)CCC3)C1 444665659 UUUQBQFXNAOKFD-LJQANCHMSA-N 434.565 4.242 0 50 IIAA Cc1cc(=N)[nH]c(C)c1CNC(=O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1 1857797438 BDLURRLRBKLEDL-UHFFFAOYSA-N 431.927 4.228 0 50 IIAA Cc1ccccc1[C@@H]1CN(C(=O)c2ccccc2C(=O)c2ccc3c(c2)OCCO3)CCO1 1875260426 JAYKJJNPLKAYCV-VWLOTQADSA-N 443.499 4.211 0 50 IIAA CCc1ccccc1C(F)(F)C(=O)N[C@H](Cc1ccc(Br)cc1F)C(=O)O 2325876055 JIZGJTWKDFHPHA-MRXNPFEDSA-N 444.247 4.055 0 50 IIAA COc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC)c(OC)c3)cc2)cc1OC 682187 MQHPULOKDSYEDC-UHFFFAOYSA-N 438.432 4.159 0 50 IIAA biogenic CCOC(=O)c1c(NC(=O)CN2C(=O)c3ccccc3C2=O)sc(C)c1-c1ccccc1 938587 BGQDLSCPLUBVQL-UHFFFAOYSA-N 448.500 4.135 0 50 IIAA COc1ccccc1NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O 1073291 IZACZFABGHIPDJ-UHFFFAOYSA-N 437.732 4.060 0 50 IIAA O=C(CCCC(=O)Oc1ccccc1F)Nc1ccc(I)cc1 1085175 RGBRNXQOGSLAJG-UHFFFAOYSA-N 427.213 4.145 0 50 IIAA CCCCOc1ccc(NS(=O)(=O)c2ccc(I)cc2)cc1 2884873 BQXMLORXBCXSEY-UHFFFAOYSA-N 431.295 4.271 0 50 IIAA COc1cccc(C(=O)N[C@H](NC(=S)Nc2ccccc2)C(Cl)(Cl)Cl)c1 3053014 UGMBOYHFJVAXGF-OAHLLOKOSA-N 432.760 4.108 0 50 IIAA CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)O)C(C)C 3875259 ACWBQPMHZXGDFX-QFIPXVFZSA-N 435.528 4.162 0 50 IIAA biogenic,fda CC[C@H]1CCCCN1C(=O)c1cc(NC(=O)COC)cc2nc(-c3cccnc3)n(CC)c12 12182465 DGNBLSIVDPDRNF-IBGZPJMESA-N 449.555 4.108 0 50 IIAA COc1cc(OC)cc(C(=O)N(Cc2cccc(OCCN3CCCCC3)c2)C2CC2)c1 14968295 SJFACCYWVGRCIY-UHFFFAOYSA-N 438.568 4.373 0 50 IIAA Cc1ccc(-c2cc(C(=O)NC[C@H](c3ccccc3Cl)N3CCOCC3)no2)cc1 21807589 XXXFATOARWIROS-OAQYLSRUSA-N 425.916 4.107 0 50 IIAA CC[C@H](C)Nc1cnc2c(c1)c(NC(=O)[C@H](C)CC)c(C(=O)OC)n2C[C@H]1CCCO1 39344768 RPASXPGIJORXDD-HLLBOEOZSA-N 430.549 4.197 0 50 IIAA COCCN(Cc1cc(OC)cc(OC)c1)C[C@@H]1CCCN(C2Cc3ccccc3C2)C1 55089855 LVOKHKZEUIKTKU-NRFANRHFSA-N 438.612 4.032 0 50 IIAA CN(Cc1ccc(F)cc1F)Cc1nnc(SCc2ccccn2)n1C[C@H]1CCCO1 64024144 DADAZRBPNHRLKU-LJQANCHMSA-N 445.539 4.055 0 50 IIAA O=C(c1ccc(Br)cc1F)N1CCN(Cc2coc(-c3ccccc3)n2)CC1 170605903 KEMUXZHTSNPJGY-UHFFFAOYSA-N 444.304 4.201 0 50 IIAA C[C@@H]1[C@@H](N2C(=O)[C@](NC(=O)CCC3CCCCC3)(C(F)(F)F)N=C2O)CCC[C@H]1C 245254803 CDTOJBWUWRECHM-SUVVTNLASA-N 431.499 4.303 0 50 IIAA COc1ccccc1[C@H](NC(=O)[C@@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1)c1nccn1C 248123097 KSBWKYKNPQXGQJ-GGPKGHCWSA-N 429.442 4.457 0 50 IIAA Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)Nc3ccc4[nH]ccc4c3)CC2)cc1 253387995 CZQULSRPOXSHGQ-IYARVYRRSA-N 425.554 4.200 0 50 IIAA Cc1ccc(C)c(C(=O)N2CC[C@@H]([C@@H]3CCCN(C(=O)c4cccc5oc(O)nc45)C3)C2)c1 1875361738 ZUWYILYFXMREIQ-RTBURBONSA-N 447.535 4.165 0 50 IIAA O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1 1183400 VAHZVXNCDPHRSB-UHFFFAOYSA-N 428.941 4.212 0 50 IIAA Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccccc3Cl)cc2)cc1 2887655 FXBGUQMKZQMTRA-UHFFFAOYSA-N 444.940 4.144 0 50 IIAA O=S(=O)(NC1CCCCCC1)c1cccc(S(=O)(=O)c2ccc(Cl)cc2)c1 2905726 DKZWSPLALTYLTF-UHFFFAOYSA-N 427.975 4.174 0 50 IIAA Cc1ccccc1C(=O)NC(=S)Nc1ccc(I)cc1Cl 2979875 VRFHSEUABGWEPH-UHFFFAOYSA-N 430.698 4.380 0 50 IIAA COc1cccc([C@@H]2CCCCN2Cc2nc(-c3ccc(OC)c(OC)c3OC)no2)c1 11878574 LTYVTWHDBJYBDF-IBGZPJMESA-N 439.512 4.498 0 50 IIAA CSc1ccccc1OCc1cc(C(=O)N2CCC(Oc3cccnc3)CC2)no1 12307859 OXAUKTCDLMMHFK-UHFFFAOYSA-N 425.510 4.054 0 50 IIAA COc1ccc(CNCCc2ccc(C)cc2)cc1OC[C@H](O)CN(C)Cc1ccccc1 12716475 TUTHFUYIIKQNDJ-AREMUKBSSA-N 448.607 4.208 0 50 IIAA Cc1ccccc1CCN1CCC(CN(C(=O)CCCn2cncn2)C2CCCC2)CC1 12759578 HJYFJMXALDDRQZ-UHFFFAOYSA-N 437.632 4.093 0 50 IIAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NC3CCCC3)cc12 14535235 MDASRBORJGRCOG-YJBOKZPZSA-N 442.560 4.341 0 50 IIAA CC(C)Cn1cc(C(=O)NCc2cccc3ccccc23)c(=O)c(C(=O)N2CCCCC2)c1 14987673 HNGZECXZCFWCIT-UHFFFAOYSA-N 445.563 4.214 0 50 IIAA O=C(CCc1nnc(Cc2c[nH]c3ccccc23)o1)N1CCC[C@@H](OCc2ccccc2)C1 15064467 ZRFBNWIVXLKMLO-OAQYLSRUSA-N 444.535 4.282 0 50 IIAA C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2C(=O)COC(=O)CCC(=O)O 253533788 KLRNMIUKAXHHFS-MKOPAFFPSA-N 432.557 4.192 0 50 IIAA CCc1c(NC(=O)c2cnc3cc(C)nn3c2C)cnn1-c1cccc(C(F)(F)F)c1 482716464 BPTHWFGQTYSJAF-UHFFFAOYSA-N 428.418 4.365 0 50 IIAA CC(C)Cn1nc([C@H]2CCOC2)nc1-c1ccc2c(c1)OCCN2C(=O)OC(C)(C)C 1875348495 SSOKLUMHZKMBEX-KRWDZBQOSA-N 428.533 4.239 0 50 IIAA Cc1cc(C)c(C(=O)NC2CCC3(CC2)CN(C(=O)c2ccoc2Cl)C3)c(Cl)n1 1875383420 SZPLEXULZNXZCO-UHFFFAOYSA-N 436.339 4.413 0 50 IIAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(Cc3ccccc3)C[C@@H]21 1940196294 ZLHZBABJPUYZEM-FCHUYYIVSA-N 444.531 4.224 0 50 IIAA CC[C@H](C)n1ncc(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)[C@@]2(C)C[C@@H]2c2ccccc2)c1C1CC1 2325828801 RKAAWMNAOMLDKP-UETXLZNVSA-N 446.595 4.351 0 50 IIAA C[C@@H]1CCCC[C@H]1CC(=O)N=[S@](C)(=O)C1CCN(C(=O)c2scnc2Cl)CC1 2332238746 JTNMRUADOPBYKJ-TXTZVMOISA-N 446.038 4.242 0 50 IIAA COc1cc(C(=O)Nc2nc3c(s2)CCCC3)c(Br)c(OC)c1OC 937373 AQFSWJOUDCOFNH-UHFFFAOYSA-N 427.320 4.063 0 50 IIAA Cc1ccccc1C(=O)Nc1cccc(-c2nnc(SCC(=O)N3CCCCC3)n2C)c1 1122993 BGFUQRXVPSCYJY-UHFFFAOYSA-N 449.580 4.147 0 50 IIAA CC(C)(C)c1ccc(S(=O)(=O)NNC(=S)Nc2cccc(C(F)(F)F)c2)cc1 2856795 UBXMUBVCYOXKPJ-UHFFFAOYSA-N 431.505 4.183 0 50 IIAA FC(F)(F)c1cccc(Cc2noc(CN3CCC[C@H](OCc4ccccn4)C3)n2)c1 11665408 GXRNHCPKVSWXAW-IBGZPJMESA-N 432.446 4.255 0 50 IIAA O=C(CCc1ccc2c(c1)OCO2)N1CCC[C@H](c2[nH]ncc2-c2ccc(F)c(F)c2)C1 11789729 WXNBGKXQVUAESI-KRWDZBQOSA-N 439.462 4.422 0 50 IIAA CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1CN[C@@H](Cn1ccnc1)C(C)(C)C 11820048 YDZMSTIJFIUXGJ-QFIPXVFZSA-N 444.583 4.008 0 50 IIAA O=C([C@H]1CC12CCN(Cc1c[nH]nc1-c1ccccc1)CC2)N1CCc2ccccc2C1 12078447 VSDKONHCUQNIKX-XMMPIXPASA-N 426.564 4.264 0 50 IIAA COCc1ccc(CN2CCC(Oc3cccc(C(=O)NCc4ccccc4)c3)CC2)o1 12454793 KMHBXHFYULUPHG-UHFFFAOYSA-N 434.536 4.399 0 50 IIAA CC(=O)N1CCN(CCOc2ccc(CN(C)Cc3cc4ccccc4s3)cc2)CC1 15071902 UXALOQSTFZCEJX-UHFFFAOYSA-N 437.609 4.076 0 50 IIAA COc1ccc(CN2CC=CC[C@H](c3ccccc3I)C2=O)cc1 43214693 UXLLLRVQCXBILC-GOSISDBHSA-N 433.289 4.372 0 50 IIAA Nc1nc(CN2CCN(c3cccc(Cl)c3)CC2)nc(Nc2cccc3ccccc23)n1 54313811 PRDUWSKZZGSAFC-UHFFFAOYSA-N 445.958 4.326 0 50 IIAA Cc1cc(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)nc(N2CCCCC2)n1 64800177 JYHMULNBIJXGRV-UHFFFAOYSA-N 448.493 4.148 0 50 IIAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccc(OCCO)cc2)CC1 77002481 YJOIVYJEQHGAAF-UHFFFAOYSA-N 431.960 4.099 0 50 IIAA CS(=O)(=O)c1ccc(F)c(CNC(=O)[C@H](Sc2ccccc2)c2ccccc2)c1 225708470 LSPXGKVSJHEVSH-OAQYLSRUSA-N 429.538 4.379 0 50 IIAA CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 239306100 GKQOAPLINABYCX-MGBSGCIJSA-N 429.469 4.192 0 50 IIAA C[C@@H]1Cc2ccccc2N1C(=O)[C@@H]1CCCC[C@H]1C(=O)N1CC[C@]2(C1)OCc1ccccc12 474444028 GJBJEPWYEVRKPA-ZZPHQIAMSA-N 444.575 4.429 0 50 IIAA Nc1nc(CCCNC(=O)C2(c3ccccc3)CCN(Cc3ccccc3)CC2)cs1 670469511 MLBBQYCGOQRBBU-UHFFFAOYSA-N 434.609 4.008 0 50 IIAA CC(C)(C)OC(=O)N1C[C@@H](Nc2cccc(-n3cnc4ccccc43)n2)CC(F)(F)C1 952883140 YCEIMLHSWILNGB-HNNXBMFYSA-N 429.471 4.477 0 50 IIAA CCN(CC)C(=O)c1sc(NC(=O)c2ccc3c(c2)OCO3)c(C(=O)OC(C)C)c1C 670368 XUPSKYJRMCHVMP-UHFFFAOYSA-N 446.525 4.085 0 50 IIAA COc1ccc(NC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1 1061218 IYTCDFMOLIRBNU-SFHVURJKSA-N 443.503 4.248 0 50 IIAA C[C@H](NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)c1ccccc1 1126792 HFZIQOPWZGHVKH-AWEZNQCLSA-N 441.380 4.272 0 50 IIAA CN(C)CCNC(=O)/C(=C/c1ccc(-c2cccc(Cl)c2)o1)NC(=O)c1ccccc1 2678696 AEUWMQFRJPQDEX-PGMHBOJBSA-N 437.927 4.049 0 50 IIAA CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1 2886334 AKZPPWVKZPJCIU-UHFFFAOYSA-N 448.591 4.319 0 50 IIAA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 3864271 RFCNSIJLGGXDMA-CVEARBPZSA-N 431.510 4.430 0 50 IIAA CCN(CC)CC(=O)Nc1ccc(Oc2ccc(NC(=O)CN(CC)CC)cc2)cc1 4990721 YTNVBTZPJWURHB-UHFFFAOYSA-N 426.561 4.040 0 50 IIAA COc1cc(CNCCCc2ccccc2)ccc1OC[C@H](O)CN1CCCCCC1 12577158 GPKRNZKWXSMVLT-XMMPIXPASA-N 426.601 4.033 0 50 IIAA CCCN(C(=O)c1cc(C2CC2)nc2onc(C)c12)c1nc(C)c(C(=O)OCC)s1 13642180 BTFCBQCWPROMMN-UHFFFAOYSA-N 428.514 4.407 0 50 IIAA CCN1CCN(C(=O)c2cc(-c3ccc4c(c3)OCO4)nc3c(C)c(Cl)ccc23)CC1 17101776 GHQLJEZKJZDSJK-UHFFFAOYSA-N 437.927 4.370 0 50 IIAA CN(CCc1ccccn1)[C@H]1CCc2c(sc3ncn(CC4CCCCC4)c(=O)c23)C1 20454312 ISXIARWXDPASKG-FQEVSTJZSA-N 436.625 4.465 0 50 IIAA COC(=O)c1sc2nc(CN3CCSCC3)ccc2c1NC(=O)CC1CCCC1 64131769 VFLCVQMEHUNUDE-UHFFFAOYSA-N 433.599 4.151 0 50 IIAA COc1ccc(CN2CCN(Cc3cnc(-c4ccccc4)s3)C[C@H]2CCO)cc1C 104336176 XOVQJTBNKFCFTH-JOCHJYFZSA-N 437.609 4.196 0 50 IIAA C[C@@H](NC(=O)[C@@H](c1ccccc1)N(C)C)c1nc(-c2ccc(Br)cc2)c[nH]1 170606028 UQQWFCSWCNVVSX-AUUYWEPGSA-N 427.346 4.319 0 50 IIAA O=C(NCCOc1cccc2ccccc12)c1cc(=O)c2cc(Br)ccc2[nH]1 170626256 VLYOTPDNTSYJKT-UHFFFAOYSA-N 437.293 4.253 0 50 IIAA Cc1ccc(NC(=O)c2c(NC(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)sc3c2CCC3)cc1 239347296 MQZBANPDYRXHMJ-YXUGBTPSSA-N 436.533 4.259 0 50 IIAA O=C(CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Oc1ccccc1Cl 1142301 AVKCMKOIFUDMPG-SNDHGLFQSA-N 443.886 4.138 0 50 IIAA Cc1cc(Cl)ccc1OCC(=O)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 4122757 YHPVMGRXEXLCOL-UHFFFAOYSA-N 434.792 4.072 0 50 IIAA Cc1cc(C(=O)N(C)[C@H](Cc2ccccc2)C2CCN(C[C@H]3CC=CCC3)CC2)n(C)n1 11782991 AYSSXVPSIPTJDW-UKILVPOCSA-N 434.628 4.480 0 50 IIAA CCN(CC)CC(=O)N1CCC(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)CC1 11954699 TWYVKMXHMNYDKZ-UHFFFAOYSA-N 434.540 4.014 0 50 IIAA COc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)/C=C/c2cccnc2)CC3)cc1Cl 12034861 ITCCSCHYUPYEEP-WEBJUUICSA-N 425.916 4.024 0 50 IIAA CCc1c(C(=O)NC2CCN(Cc3ccccc3)CC2)c(=O)cc(C)n1Cc1ccc(C)o1 12191565 IPVUYLZFSGBWPN-UHFFFAOYSA-N 447.579 4.063 0 50 IIAA CC(=O)c1cc(CC(=O)N2CCC[C@H](CCC(=O)NCc3ccc(F)c(F)c3)C2)cs1 12588826 BDIQLBMURJPBDM-MRXNPFEDSA-N 448.535 4.107 0 50 IIAA CCOC(=O)C1(C[C@H]2CCCCO2)CCN(Cc2cc(F)ccc2-n2cccn2)CC1 12749959 LCEZHSAFZVIPCZ-OAQYLSRUSA-N 429.536 4.116 0 50 IIAA CC(C)CN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1ccsc1)CC2 14534635 SIEMBRIWVIHTIV-UHFFFAOYSA-N 437.609 4.170 0 50 IIAA CN(C)c1nc(-c2ccsc2)ccc1C(=O)N1CCN([C@@H]2CCc3ccccc3C2)CC1 20449903 GAZYAZWVJLMRDI-JOCHJYFZSA-N 446.620 4.191 0 50 IIAA Cc1nn(-c2ccc(N3CCCCC3)nn2)c2c1[C@@H](c1ccc(OC(C)C)cc1)CC(=O)N2 65362950 RYGZEUNLKBUNOU-HXUWFJFHSA-N 446.555 4.222 0 50 IIAA CCOc1ccc2nc(S[C@@H]3CC(=O)N(c4cc(OC)ccc4OC)C3=O)sc2c1 100608324 JSAMORIAQNDZPL-GOSISDBHSA-N 444.534 4.136 0 50 IIAA C[C@H]1Oc2ccc(NC(=O)c3ccc(Sc4ccccc4Cl)nn3)cc2NC1=O 170639226 RPVMGEALDZULNO-LLVKDONJSA-N 426.885 4.253 0 50 IIAA Cc1cc(-c2noc(CCC(=O)N3CCC[C@H]3C[C@@H](O)c3ccc(F)cc3)n2)ccc1F 746262977 KYFCYJDORDKETJ-PZJWPPBQSA-N 441.478 4.371 0 50 IIAA CN1CC[C@@H](CNC(=O)c2cc3c(cc2Cl)NC(=O)C3)[C@H]1c1ccc(Cl)c(F)c1 1336244878 RPEQHEARPABEAZ-FKIZINRSSA-N 436.314 4.050 0 50 IIAA OC[C@@]12CN(Cc3cc(C4CCCCC4)no3)C[C@@H]1CN(Cc1ccc(Cl)s1)C2 1772808015 DYPYJAAOARHTNX-VGSWGCGISA-N 436.021 4.364 0 50 IIAA Cn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1cccnc1 832583 PRXHQMNYZZSQJJ-UHFFFAOYSA-N 427.839 4.280 0 50 IIAA CCOc1ccccc1NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 833421 GFFRVNHSDQSHPS-UHFFFAOYSA-N 440.521 4.282 0 50 IIAA CC(C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1 2856993 HQUYQGGZEJZWJB-UHFFFAOYSA-N 430.570 4.439 0 50 IIAA COc1cccc(C[C@@]2(CCC(=O)NCc3cccc(C(F)(F)F)c3)CCC(=O)N2)c1 12167817 KJUZFSAWHAJXJX-JOCHJYFZSA-N 434.458 4.002 0 50 IIAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)CCc3cccnc3)C2)cc1Cl 12320340 WQVGTXQBRXXRIQ-GOSISDBHSA-N 429.948 4.334 0 50 IIAA COc1cc(NC(=O)CC[C@H]2CCCN(C(=O)c3cccc(N(C)C)c3)C2)cc(OC)c1 12429801 SLYQYWCJZNKVSX-GOSISDBHSA-N 439.556 4.041 0 50 IIAA O=S(=O)(NC[C@H]1CCCN(Cc2cc3ccccc3o2)C1)c1cccc2cccnc12 15062842 DFEUCVZIMKQFMM-GOSISDBHSA-N 435.549 4.172 0 50 IIAA COc1cc(S(=O)(=O)N2CCN(c3cccc(Cl)c3Cl)CC2)ccc1Cl 231426164 QTNIFMCBUCXKPW-UHFFFAOYSA-N 435.760 4.166 0 50 IIAA C[C@@H]1[C@@H](N(Cc2ccc3c(c2)OCO3)Cc2cc(=O)n3ccsc3n2)CCC[C@H]1C 252453069 ZOWQVRUMGDZNHN-GJYPPUQNSA-N 425.554 4.312 0 50 IIAA COc1ccccc1-c1n[nH]cc1C(=O)N1CCCC2=C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21 409414673 NYFNOLMYHKOVBN-YBWLXYFRSA-N 432.568 4.121 0 50 IIAA COc1cc(/C=C\C(N)=O)cc(I)c1OCc1ccccc1Cl 409416265 UZASDOLVLMWBPO-SREVYHEPSA-N 443.668 4.031 0 50 IIAA NC(=O)c1ccc(CC(=O)N[C@@H](c2ccc(F)cc2)c2cccc(C(F)(F)F)c2)cc1 1875263283 WAZAVITWAAKQKB-NRFANRHFSA-N 430.401 4.392 0 50 IIAA C=CC(=O)NCc1ccc(C(=O)N[C@H](c2cccnc2)c2cccc(C(F)(F)F)c2)cc1 1875363384 NYXRKJDXSGJFCP-QFIPXVFZSA-N 439.437 4.422 0 50 IIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)c2ccccc2)cc1 824178 TVITWWDZUKUBEW-UHFFFAOYSA-N 430.913 4.183 0 50 IIAA CC(=O)N1N=C(c2cccc(NS(=O)(=O)c3ccccc3)c2)C[C@H]1c1cccs1 1077366 NAQYWYUYTUUCIM-FQEVSTJZSA-N 425.535 4.247 0 50 IIAA COc1ccc(N(CC(=O)Nc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 1220672 JFBWBUHOBJTDIU-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA CCCCNC(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1 3645230 SCYGXTMZRQQOJM-UHFFFAOYSA-N 427.448 4.290 0 50 IIAA COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1c(F)c(F)c(OC)c(F)c1F 4195611 OPRWYVYESQPCMH-UHFFFAOYSA-N 438.333 4.358 0 50 IIAA O=C(c1cc(-c2ccccc2F)n[nH]1)N1CC[C@@]2(CCCN(Cc3ccccc3F)C2)C1 11818982 CRFHLIYXOJMJPC-RUZDIDTESA-N 436.506 4.483 0 50 IIAA CC(C)(C)CN1CCC(Oc2ccc(C(=O)NCCCN3CCCC3)cc2Cl)CC1 11842275 KXXMVOZWLRVKLK-UHFFFAOYSA-N 436.040 4.445 0 50 IIAA CC[C@@]1(C2CCN(CC[C@@H](C)c3ccc(C)o3)CC2)NC(=O)N(Cc2ccccn2)C1=O 12246913 MLXBOHFCTACWAB-CJAUYULYSA-N 438.572 4.089 0 50 IIAA COc1cc(-c2ccc(C)cc2)cc2c1OCCN(C(=O)Cc1ccc3c(c1)OCO3)C2 12280064 SAGUSQYHKAIHQX-UHFFFAOYSA-N 431.488 4.363 0 50 IIAA O=C(NC[C@@H]1CCCN(C(=O)c2ccccc2N2CCCC2)C1)c1ccccc1Cl 12436274 PMOPJFOMZCDFJP-SFHVURJKSA-N 425.960 4.222 0 50 IIAA COc1cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)ccc1OCC(=O)O 13943978 ZZOQUAYHGFLEQG-MFOYZWKCSA-N 433.869 4.049 0 50 IIAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)[C@H]2CCOC(C)(C)C2)O3)n1 14994053 DVOKSEISTFPICB-XJKSGUPXSA-N 447.988 4.144 0 50 IIAA COc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 15768896 UYRIOHGYVUFYQN-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA COc1ccc(N2C(=O)C[C@@H](SCCC(=O)Nc3ccc(C)c(Cl)c3)C2=O)cc1 16474788 RYKYHHIHZBBNMA-GOSISDBHSA-N 432.929 4.051 0 50 IIAA CCc1c(C)sc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)c1C(=O)NCc1ccccc1 17094950 KFTQTTPLRJRESH-MSOLQXFVSA-N 426.538 4.154 0 50 IIAA O=C(CCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1)N(CCO)Cc1ccccc1 23128811 DMHKJYBCGLXXJY-AREMUKBSSA-N 448.538 4.173 0 50 IIAA CC(C)(C)OC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 65356739 JSNCYMFDUMFUFW-FQEVSTJZSA-N 427.497 4.147 0 50 IIAA COc1ccc(CN2CCN(Cc3nc(-c4ccccc4)cs3)C[C@H]2CCO)cc1C 104482678 NNBJHHGSYVJZOE-JOCHJYFZSA-N 437.609 4.196 0 50 IIAA C[C@H](C1CC1)N(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)N(C)C)c1 170609178 OMLQRMGYWHDDCQ-CQSZACIVSA-N 440.487 4.401 0 50 IIAA CSCC[C@@H](NC(=O)[C@H](C(C)C)N1Cc2ccccc2C1=O)c1nc2ccccc2[nH]1 252523286 CGPPVHQYHADQBL-RTWAWAEBSA-N 436.581 4.154 0 50 IIAA O=C(O)[C@@H](c1c(-c2ccccc2)[nH]c2ccccc12)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 263586839 YLZOZZYMECKTBE-MIRXNBLZSA-N 439.515 4.242 0 50 IIAA biogenic CC1(C)NC(=O)N(c2cccc(NC(=O)N3CCC[C@@]4(CCCc5ccccc54)C3)c2)C1=O 463916201 QQJRCGYPGIOKLV-SANMLTNESA-N 446.551 4.423 0 50 IIAA Clc1ccc(-c2cc3ncnc(NC[C@H]4CN(c5nncs5)CCO4)c3s2)cc1 825554385 IHFVTGCEGMFMSC-AWEZNQCLSA-N 444.973 4.181 0 50 IIAA COc1cc2ccc([C@@H](C)NCC(=O)Nc3nc4c(s3)CCCC4)cc2cc1OC 1875351714 GDUPDEGFZWXBLR-CQSZACIVSA-N 425.554 4.482 0 50 IIAA CCCCc1oc2ccccc2c1C(=O)NCc1cccc(CN2CCC[C@@H](C(N)=O)C2)c1 2325723357 USBCDRBRNYPWBG-OAQYLSRUSA-N 447.579 4.403 0 50 IIAA O=C(N=c1[nH][nH]c(C2CC2)c1-c1ccccc1)c1cnn2c1N[C@@H](C1CC1)C[C@H]2C(F)F 2325794319 YNCDSGZOWKVNRS-SJORKVTESA-N 438.482 4.225 0 50 IIAA CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(C)cc1 1087589 VJGQORSIBCILIO-QFIPXVFZSA-N 432.549 4.204 0 50 IIAA O=C(NCc1ccco1)/C(=C/c1ccccc1)NC(=O)c1cccc(Br)c1 2998212 DJZCRSMLJVLQOV-UNOMPAQXSA-N 425.282 4.129 0 50 IIAA COc1ccc([C@@H]2CC(=O)c3c([nH]c(C(=O)OCCOc4ccccc4)c3C)C2)cc1OC 8594265 SEDQVDZKCTZKHU-SFHVURJKSA-N 449.503 4.489 0 50 IIAA COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2OC32CCN(C)CC2)cc1 8717685 BJPYVAWHEINQAO-HXUWFJFHSA-N 442.357 4.423 0 50 IIAA COc1cc(CN2CCOc3ccc([C@H](O)Cc4ccccc4)cc3C2)cc2c1OCO2 11881550 VWJXJADSMVBJGB-JOCHJYFZSA-N 433.504 4.095 0 50 IIAA COc1ccccc1[C@H]1CN(CCNC(=O)c2cc(C(C)C)on2)Cc2ccccc2O1 12097974 DCOLTAXVSPBQIU-XMMPIXPASA-N 435.524 4.172 0 50 IIAA CN(Cc1ccc(N2CCNC2=O)cc1)C[C@H]1CCCN(CCc2ccc(Cl)cc2)C1 12711223 AFOCWXLWQZGHIC-JOCHJYFZSA-N 441.019 4.256 0 50 IIAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NCCC(C)C)cc12 14741388 DRUBPKGYGQHBRO-FUHWJXTLSA-N 444.576 4.445 0 50 IIAA CCOC(=O)[C@H]1CCCN(c2nc(-c3cc4ccccc4s3)ccc2C(=O)N(C)C)C1 14992024 JLDGTDLCNQESEE-KRWDZBQOSA-N 437.565 4.445 0 50 IIAA O=C(c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1)N1CCc2ccccc2C1 16448287 IDDRYTUZNWDDME-UHFFFAOYSA-N 426.925 4.339 0 50 IIAA COC(=O)c1sccc1NC(=O)N1CCN(Cc2c(Cl)cccc2Cl)CC1 17095727 YPRNUBGNKIPRLZ-UHFFFAOYSA-N 428.341 4.191 0 50 IIAA COc1ccc(-c2noc(CN3CC[C@H](c4cccc(Cl)c4)C3)n2)c(OC)c1OC 20211476 KIEOIZURXIRDIT-HNNXBMFYSA-N 429.904 4.405 0 50 IIAA COc1ccc(OCC(=O)Nc2ccc3c(c2)nc2n3CCN(Cc3ccccc3)C2)cc1 55231326 IBJMYEFRWTXVQO-UHFFFAOYSA-N 442.519 4.078 0 50 IIAA O=C(Cc1ccc2c(c1)OCCCO2)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 252509118 YCSZVVNGSYQPNR-QFIPXVFZSA-N 427.504 4.367 0 50 IIAA COc1ccc2nc(O)c([C@H]3CC(=O)Oc4c3c(C)cc3oc(=O)c5c(c43)CCC5)cc2c1 263584812 BAFRHWJIXRFVAH-QGZVFWFLSA-N 443.455 4.294 0 50 IIAA biogenic O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)N[C@H]1CC[C@@H](c2cccc(F)c2)C1 475517393 IXGWDHUQGGBNNC-KNQAVFIVSA-N 445.498 4.141 0 50 IIAA O=C(Nc1cc(N2C(=O)CCC2=O)ccc1F)N[C@@H]1CC2(CCCC2)Oc2ccccc21 1875262757 FTYGRHLTHLSBSZ-LJQANCHMSA-N 437.471 4.437 0 50 IIAA CCOC(=O)c1c(NC(=S)NC(=O)c2cc(Cl)ccc2OC)sc2c1CCC2 678687 GKRPCUNCYYVTLI-UHFFFAOYSA-N 438.958 4.202 0 50 IIAA CC[C@]1(C(=O)c2ccccc2)[C@@H](c2ccc(Br)cc2)C1(C(=O)OC)C(=O)OC 1065369 CSUOQOAYHSWOFO-DYESRHJHSA-N 445.309 4.158 0 50 IIAA CCc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1C 1076473 IFONJNDDVDWOPP-UHFFFAOYSA-N 444.597 4.494 0 50 IIAA CCOc1cccc(-c2cc(C(=O)N3N=C(C)C[C@]3(O)C(F)F)c3ccccc3n2)c1 4199782 WDFYURJKPREQQR-QHCPKHFHSA-N 425.435 4.476 0 50 IIAA O=C(Nc1ccc(-n2cccn2)cc1)[C@@H]1CC12CCN(C(=O)/C=C/c1cccs1)CC2 11814500 BXFVRZPYAZPRMA-SHBDEGQCSA-N 432.549 4.214 0 50 IIAA COc1ccc(/C=C/CN2CCOc3c(cc(-c4ccc(OC)nn4)cc3OC)C2)cc1 12185729 XGUJUYLIPNBOFN-SNAWJCMRSA-N 433.508 4.077 0 50 IIAA O=C(CCC1CCN(C(=O)[C@H]2CC23CCCCC3)CC1)N1CCN(c2ccccc2)CC1 12320866 ILVADQOUOWXBBO-XMMPIXPASA-N 437.628 4.324 0 50 IIAA C[C@H](CCc1c[nH]c2ccccc12)N1CCC2(CC1)C(=O)N(Cc1ccccc1)C(=O)N2C 14732737 SJNLGDHEPPCLFD-HXUWFJFHSA-N 444.579 4.418 0 50 IIAA O=C(c1ccc2ccccc2c1)[C@@H]1CCCN(C(=O)CCN2Cc3ccccc3C2=O)C1 14948464 NEBDLXLIEZSFPL-HSZRJFAPSA-N 426.516 4.307 0 50 IIAA O=C(CN1CCCC1)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC2 15987974 ACOUNODSTXBBNZ-UHFFFAOYSA-N 448.386 4.286 0 50 IIAA Fc1ccccc1N1CCN([C@@H]2CCCN(Cc3c[nH]nc3C3CCCCC3)C2)CC1 19812753 INALVJRNJFEHEZ-JOCHJYFZSA-N 425.596 4.383 0 50 IIAA COc1ccc(F)cc1CN1CCN(c2ncnc3sc4c(c23)C[C@H](C)CC4)CC1 54290448 GVQCPVMQTJZHGS-OAHLLOKOSA-N 426.561 4.286 0 50 IIAA Cc1nc(N2CCC(C(=O)NC[C@H]3C[C@H]4C=C[C@H]3C43CC3)CC2)nc2cc3c(cc12)CCC3 104294912 JNTCCNQSWJQQEO-CQOQZXRMSA-N 442.607 4.362 0 50 IIAA O=C(NCCc1ccccn1)[C@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2 169772755 QDKJSBDRZNTDTO-RUZDIDTESA-N 439.559 4.493 0 50 IIAA COc1ccccc1-c1cc(C(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)[nH]n1 252516058 PTXIOAJNXSNJKH-ILWHBRQTSA-N 432.568 4.121 0 50 IIAA biogenic Cc1sc(N2CCCOc3cccc(c3)CC[C@H]3CCCCN3CC2)nc1C(=O)O 1857699707 WFAJRHGUOFYQFG-LJQANCHMSA-N 429.586 4.226 0 50 IIAA CCn1c(COC(=O)[C@H]2CCCN(C(=O)c3c[nH]c4ccccc34)C2)nc2cc(F)ccc21 1875253801 ZCAWUNCEHSLKDS-INIZCTEOSA-N 448.498 4.272 0 50 IIAA Cc1nnnn1/C(=C\c1cccc(F)c1)C(=O)OCc1cccc(OCc2ccccc2)c1 1875257678 XJPYBTNCXXPZGI-IWIPYMOSSA-N 444.466 4.441 0 50 IIAA COC(=O)[C@@H]1CN(Cn2nc(-c3ccc(Cl)cc3)n(C)c2=S)Cc2ccccc21 1875302890 LGCLORHMOWHDJY-GOSISDBHSA-N 428.945 4.001 0 50 IIAA COC(=O)c1cccc2[nH]c(=N[C@@H]3CC(=O)N(c4ccc(Oc5ccccc5)cc4)C3)oc12 1875335951 NEMFYPBQLRBLPI-MRXNPFEDSA-N 443.459 4.046 0 50 IIAA Cc1c(CNC(=O)C(=O)N2CCC[C@@H]2c2cc(Cl)ccc2F)noc1-c1ccccc1 2325819112 SGIACBICVFSYSL-HXUWFJFHSA-N 441.890 4.422 0 50 IIAA Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2)Cc2ccccc2)S(C)(=O)=O)c1 647852 SUGOJMYGRAYZKK-UHFFFAOYSA-N 436.577 4.298 0 50 IIAA CCOc1ccc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(Br)cc2)cc1 708949 BOXXZIUZUIXLKZ-GOSISDBHSA-N 430.302 4.114 0 50 IIAA Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 804710 ONZUIALRHSTKFF-UHFFFAOYSA-N 425.510 4.077 0 50 IIAA COC(=O)c1c(N[C@H](NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)sc2c1CCC2 822204 GDPJAJLALUWQKQ-CYBMUJFWSA-N 427.781 4.294 0 50 IIAA COC(=O)C1=CN(c2ccc(C)c(Cl)c2)C=C(C(=O)OC)C1c1ccc2c(c1)OCO2 1140794 NQZHPKJTNJLMQH-UHFFFAOYSA-N 441.867 4.095 0 50 IIAA CCOC(=O)c1ccc(NC(=S)NCCCn2nc(C(F)(F)F)cc2C2CC2)cc1 2794826 SHTQAIXNIVZTMZ-UHFFFAOYSA-N 440.491 4.333 0 50 IIAA CCc1ccc(CN(C)C(=O)CC[C@]2(Cc3ccc(OC)cc3F)CCC(=O)N2)cc1 11783250 ZMHVGZOXCZKDDR-VWLOTQADSA-N 426.532 4.027 0 50 IIAA COc1ccccc1[C@H]1CN(CCNC(=O)c2sc(C)nc2C)Cc2ccccc2O1 12034367 ZOJDGKBNDDVKHY-JOCHJYFZSA-N 437.565 4.134 0 50 IIAA CSc1ncc(CN2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)cn1 12385697 GUDCJDDWCVHWCJ-UHFFFAOYSA-N 425.583 4.173 0 50 IIAA CCOC(=O)[C@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cccc3nccnc23)C1 12758575 LQICOTKQLYZVKY-DEOSSOPVSA-N 437.927 4.311 0 50 IIAA CC[C@H](Oc1ccccc1)C(=O)NCCCCCCNC(=O)[C@@H](CC)Oc1ccccc1 14025153 PLJFQVALQHPKRA-PSWAGMNNSA-N 440.584 4.494 0 50 IIAA COc1cccc(C(=O)Nc2c(C(N)=O)sc3nc(C(F)F)cc(C4CC4)c23)c1OC 20613926 GLPLTQOGTLBRLA-UHFFFAOYSA-N 447.463 4.480 0 50 IIAA COc1cc(C[C@@]2(CCC(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)CCC(=O)N2)ccc1F 101842438 NTECNDZRQYFHDR-YWWLGCSWSA-N 430.564 4.233 0 50 IIAA O=C(O)c1n[nH]c2ccc(C(=O)N3CCC[C@@H](Oc4ccc(Cl)c(Cl)c4)C3)cc12 1875301129 AYSYKPJWOFWFEW-CYBMUJFWSA-N 434.279 4.252 0 50 IIAA O=C(NS(=O)(=O)c1cnc2ccsc2c1)c1ccccc1Oc1ccc(F)cc1 1875342941 ALNZKPDZWHBGLB-UHFFFAOYSA-N 428.466 4.346 0 50 IIAA COC(=O)[C@H]1CCN(CC(=O)NCc2cccc(Oc3ccccc3)c2)c2ccccc2C1 1875343631 PASPIVRQGDTPPX-QFIPXVFZSA-N 444.531 4.337 0 50 IIAA CC(C)C1(C(=O)NC[C@H](NC(=O)c2cncc3nc[nH]c23)c2ccc3ccccc3c2)CC1 1875358839 LLTXWAFDMMNPEL-NRFANRHFSA-N 441.535 4.135 0 50 IIAA O=C(/C=C/c1ccc(C(F)(F)F)cc1)Nc1ccc(Br)cc1-c1nn[nH]n1 2325871473 MNIXDFUTCCSZOV-FPYGCLRLSA-N 438.207 4.300 0 50 IIAA CCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)C(C)C)c(OC)c2)cc1 2837067 RZSWJRXLVPETIL-UHFFFAOYSA-N 429.542 4.205 0 50 IIAA O=C(CN1C(=O)c2ccccc2C1=O)Oc1ccc(-c2ccccc2)cc1Br 2862353 OKYNWYMMRKPZCV-UHFFFAOYSA-N 436.261 4.318 0 50 IIAA Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1S(=O)(=O)Nc1cccc(C)c1C 2879194 ZAAISFUHJVRTQA-UHFFFAOYSA-N 438.505 4.394 0 50 IIAA O=C([C@@H]1CC12CCN(Cc1c[nH]c3ccccc13)CC2)N1CCN(c2ccccc2)CC1 11838734 QDEJRFXVRJVIOF-DEOSSOPVSA-N 428.580 4.119 0 50 IIAA COc1cccc(CNc2ncnc3sc(C(=O)NC4CCCC4)c(C)c23)c1OC 12048234 UKVOXRFSCBUVPC-UHFFFAOYSA-N 426.542 4.301 0 50 IIAA CN(Cc1ccc2nccnc2c1)C(=O)c1cc(COc2ccc(F)cc2Cl)on1 12209469 IUCYWTQOGJAVBC-UHFFFAOYSA-N 426.835 4.262 0 50 IIAA CC1(C)C[C@@](CCNC(=O)c2cn(Cc3ccccc3F)nn2)(c2ccccc2)CCO1 12708185 CXQVEPKHTFXTOM-VWLOTQADSA-N 436.531 4.112 0 50 IIAA C[C@@H](CN1CCC(Oc2ccc(C(=O)NCCN(C)C)cc2Cl)CC1)c1ccccc1 14964688 VYBIIQVIAWBQMD-IBGZPJMESA-N 444.019 4.278 0 50 IIAA O=C(c1ccccc1)c1cc(Br)ccc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O 16383533 BSHKKKCEUWJOON-JKSUJKDBSA-N 428.282 4.286 0 50 IIAA CSc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(Cl)cc2)cc1 35980669 TZDBEOMQHZLIMI-VKJFTORMSA-N 444.862 4.166 0 50 IIAA 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 257347269 BPYSIBBIDTVCQX-YVWATLDISA-N 434.617 4.135 0 50 IIAA O=C(NCC[C@@H](c1ccccc1)c1ccco1)[C@H]1CC(Cc2ccc3c(c2)OCO3)=NO1 299758081 AVLSUAZVKRCINS-GBXCKJPGSA-N 432.476 4.034 0 50 IIAA COc1ccc(C(=O)N2CCC[C@H](NC(=O)[C@@H](OCC(C)C)C(C)C)C2)c(C(F)F)c1 2325827358 DDLPHJIOIYTWJA-JXFKEZNVSA-N 440.531 4.051 0 50 IIAA COc1cc(NC(=O)[C@@H]2CC(c3cccc(Br)c3)=NO2)c(OC)cc1Cl 814941 KKQOZNCACVLWQR-KRWDZBQOSA-N 439.693 4.251 0 50 IIAA CC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C(C)=O)c3ccccc32)cc1 1171076 ZKZAHGICYKMXEU-MSVKLTOBSA-N 435.479 4.029 0 50 IIAA O=C(CN1C(=O)c2ccccc2C1=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1 2860762 FLJAXMDROUBUQT-UHFFFAOYSA-N 432.288 4.352 0 50 IIAA O=C(CCc1ccccc1)Nc1ccc(N2CCC(NCCc3cccnc3)CC2)cc1 11912540 SIKYFTFLQKJGFF-UHFFFAOYSA-N 428.580 4.454 0 50 IIAA Cc1ccc(C(=O)N(CC2CCN(Cc3ccccc3F)CC2)C[C@@H]2CCCO2)cn1 12194369 SCSVEQJTUDGOFE-QHCPKHFHSA-N 425.548 4.063 0 50 IIAA COc1cccc(C(=O)N2CCC[C@@H](CCC(=O)Nc3ccc(F)cc3C)C2)c1OC 12465696 XUPDRUPPRGOIQX-KRWDZBQOSA-N 428.504 4.422 0 50 IIAA Cc1ccc2nc(C)cc(C(=O)NC[C@@H]3Cc4cc(F)cc(-c5cncnc5)c4O3)c2c1 19146997 AMSLLJHADYBMDN-IBGZPJMESA-N 428.467 4.181 0 50 IIAA Brc1ccc(CN2CCN(C3CCN(Cc4ccccc4)CC3)CC2)cc1 19788487 QAMMYNZISXKLTP-UHFFFAOYSA-N 428.418 4.231 0 50 IIAA Cc1ccccc1Cc1c(C(=O)N2C[C@H]3CC[C@H]2C3)c(=O)cc(C)n1Cc1ccncc1 102495301 JZZCXGUVIPEMBD-GMAHTHKFSA-N 427.548 4.124 0 50 IIAA CCCC(=O)N1CCC[C@H](C(=O)Nc2nc3cc(F)c(Br)cc3s2)C1 170611533 KZUUPYOOMOBXMN-JTQLQIEISA-N 428.327 4.175 0 50 IIAA COc1ccccc1CN1CN(Cc2ccccc2)Cc2c(-c3ccccc3)nc(N)n21 226074324 BOGGVYXSTUCFNY-UHFFFAOYSA-N 425.536 4.252 0 50 IIAA COc1cc2c(cc1OC)[C@@H](C)N(CCN1CCc3cc(OC)c(OC)cc3[C@H]1C)CC2 239377978 OIOVENDQAWCFQH-QZTJIDSGSA-N 440.584 4.259 0 50 IIAA biogenic COC(=O)c1ccc([C@@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C(C)C)cc1 263586405 UCQQJLMEHBZDKE-QFIPXVFZSA-N 443.503 4.209 0 50 IIAA biogenic C=CC(=O)N(C)c1ccc(C(=O)N(C)[C@@H]2CCOc3ccc(Br)cc32)cc1 2325889723 MTTVOYJBGLRXMU-GOSISDBHSA-N 429.314 4.194 0 50 IIAA CCn1ncc(CNC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1C 918042 BCBMNBLBBJRWRQ-UHFFFAOYSA-N 439.463 4.079 0 50 IIAA CCCC12CN(C(=O)c3ccccc3)CC(CCC)(CN(C(=O)c3ccccc3)C1)C2=O 1021661 HFSIOWMUYTZMCY-UHFFFAOYSA-N 432.564 4.441 0 50 IIAA COC(=O)C1=CN(c2ccc(C)c(Cl)c2)C=C(C(=O)OC)C1c1ccccc1OC 1108241 ISPAZPKLMOJNSF-UHFFFAOYSA-N 427.884 4.375 0 50 IIAA O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1ccccc1 1161187 KJQTWHXDZNGJHB-QHCPKHFHSA-N 436.305 4.457 0 50 IIAA CCSc1nc2ccccc2n1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 1469871 WRBCZEITYJRWMJ-UHFFFAOYSA-N 429.567 4.011 0 50 IIAA CCCCOc1ccc(/C=c2/sc3nc(-c4ccc(Cl)cc4)nn3c2=O)cc1OC 1754968 AKMPRYXQMPHMQM-CPNJWEJPSA-N 441.940 4.207 0 50 IIAA Cc1cccc(N(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccccc2)c1C 2837109 VMOAXSMUYNQGDC-UHFFFAOYSA-N 442.968 4.469 0 50 IIAA Cc1ccc(C)c(OCc2cc(C(=O)N3CCN(c4ccccc4Cl)CC3)no2)c1 11753741 JPSYGECLECFTAD-UHFFFAOYSA-N 425.916 4.486 0 50 IIAA CC(C)(CO)CNC(=O)c1cc(NC(=O)c2ccccc2)cc2ncn(C3CCCC3)c12 11791246 SWWOGOKLPRIKOB-UHFFFAOYSA-N 434.540 4.152 0 50 IIAA CCOc1ccc(CN2CCC(Oc3cc(OC)ccc3C(=O)N3CCCC3)CC2)cc1 12072351 RPMSAUNVWVPDIH-UHFFFAOYSA-N 438.568 4.373 0 50 IIAA Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CN1CCN(c2cnccn2)CC1 15063925 SVXUGRVKNPHTIT-UHFFFAOYSA-N 446.505 4.238 0 50 IIAA CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(SC)c3)CC2)cc1C 16487927 JENAZVRXTZBNNI-UHFFFAOYSA-N 448.610 4.155 0 50 IIAA Cc1cc(N2CCN(C(=O)Nc3ccc4ccccc4c3)CC2)nc(N2CCCCC2)n1 65365641 PNDIJUGOCAUZMN-UHFFFAOYSA-N 430.556 4.283 0 50 IIAA CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1 101686086 VFGWROAWVBPIOK-HZUJVAHNSA-N 432.973 4.225 0 50 IIAA CC(=O)Nc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1 143588680 DEFJWDXEEOVJRK-RBZQAINGSA-N 441.487 4.005 0 50 IIAA O=C(NC1CCCCC1)c1c(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)sc2c1CCCC2 239322003 JAPVXNUVNOMQOV-YXUGBTPSSA-N 442.581 4.151 0 50 IIAA CCOC(=O)c1sc(NC(=O)CC2(n3cccc3)CCOCC2)nc1-c1ccccc1 409413168 DZPWKZSMKGERSS-UHFFFAOYSA-N 439.537 4.323 0 50 IIAA O=C(NC[C@@H]1CCN(Cc2ccccc2)C1)NC[C@@H](O)c1ccc(-c2ccccc2)cc1 792226507 QZKWDTQQYNMKRA-BKMJKUGQSA-N 429.564 4.208 0 50 IIAA C[C@]1(c2ccc(C(F)(F)F)cc2)CCCN1C(=O)[C@@H]1CCCN(C(=O)c2ccncc2)C1 1438538211 IWVFNZQJELZKNH-WZONZLPQSA-N 445.485 4.490 0 50 IIAA COC(=O)C1=C(C)NC(=S)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 1087581 MBXGDXOUDQNCJD-HXUWFJFHSA-N 438.940 4.159 0 50 IIAA O=C(c1ccc(COc2ccc3ccccc3c2)o1)N1N=C(C(F)F)C[C@@]1(O)C(F)F 4168705 IFXYPTZWCXACCQ-OAQYLSRUSA-N 436.361 4.433 0 50 IIAA CCc1cc(C(=O)N2CCCC[C@H]2C(=O)Nc2cccc(-c3cccc(OC)c3)c2)n(C)n1 12463329 VDWCTHQEKQXRCS-QHCPKHFHSA-N 446.551 4.292 0 50 IIAA c1ccc(Cn2c(SC[C@@H]3CCCO3)nnc2C2CCN(Cc3cccnc3)CC2)cc1 12513731 JZCKYKUPPVMPAK-QHCPKHFHSA-N 449.624 4.372 0 50 IIAA O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)N3CCCN3[C@H]2C(=O)N1c1c(Cl)cccc1Cl 136011894 KRJJAEBFQVYOKT-LZLYRXPVSA-N 436.726 4.182 0 50 IIAA CC1(C)CC(NS(=O)(=O)c2cc(Cl)c(Br)cc2Cl)CC(C)(C)N1 225542915 KRQBJWXZPHQXNM-UHFFFAOYSA-N 444.222 4.343 0 50 IIAA Cc1c(OCC(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)ccc2c(-c3ccccc3)cc(=O)oc12 238899587 GSYNRNQTBJWZIV-UAPYVXQJSA-N 449.503 4.154 0 50 IIAA biogenic Cc1ccc(CN2C(=O)CC[C@@H]2C(=O)Nc2cc3c(cc2Br)CCC3)cc1 443863552 XUFYHGDIYLJARH-HXUWFJFHSA-N 427.342 4.376 0 50 IIAA Cc1noc(Cl)c1CCC(=O)NC1(c2cccc(OC(F)(F)F)c2)CCOCC1 446491381 XHPTTYKSRYKADP-UHFFFAOYSA-N 432.826 4.290 0 50 IIAA O=C(Nc1ccc(-c2ccccc2)nn1)N1CCC[C@@H](c2nc(-c3cccc(F)c3)no2)C1 448353007 WFFUUBKIGPXNOU-GOSISDBHSA-N 444.470 4.744 0 50 IIAA Cn1c(=O)cc(-c2nc(-c3ccc4nc(-c5cscn5)[nH]c4c3)no2)c2ccccc21 463161316 MTQYLILLCRDRJI-UHFFFAOYSA-N 426.461 4.255 0 50 IIAA O=C1CCCc2cc(NC(=O)N3CCO[C@@H](c4ccc(Br)cc4)C3)ccc2N1 491468040 MYUPECCSJHTGPI-LJQANCHMSA-N 444.329 4.329 0 50 IIAA O=C(Nc1cccc(OCCn2cncn2)c1)c1cc(-c2ccccn2)nc2ccccc12 918617717 ZYFICERFLSTOGM-UHFFFAOYSA-N 436.475 4.220 0 50 IIAA O=C(CCCc1nc(-c2ccccc2Cl)no1)N1CCN(c2ncccc2Cl)CC1 952962630 DYBOVOQRDZUDPS-UHFFFAOYSA-N 446.338 4.110 0 50 IIAA COc1ccc(OC)c(CN(C(=O)c2ccc(N3CCOCC3)c(C)c2)C2CCCC2)c1 1506395981 CJHDORRIURXEHT-UHFFFAOYSA-N 438.568 4.434 0 50 IIAA COc1ccc(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)cc1-c1ccnn1C 2325822745 LYWVNIZXQVMMDR-UHFFFAOYSA-N 425.916 4.433 0 50 IIAA Cc1ccccc1CNC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O 1058390 LNOBXWBUMAOQGY-UHFFFAOYSA-N 435.760 4.038 0 50 IIAA COc1ccc(-c2csc(NC(=S)NC(=O)/C=C/c3ccccc3)n2)cc1OC 1156540 KKYRODMQZQEOAS-DHZHZOJOSA-N 425.535 4.354 0 50 IIAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1 1172118 BMRMTPZNXCCPHV-UHFFFAOYSA-N 429.885 4.321 0 50 IIAA CCOC(=O)c1cccc(NC(=O)Cn2c(COc3ccccc3)nc3ccccc32)c1 1427052 OEGRQLLVVIMHRA-UHFFFAOYSA-N 429.476 4.431 0 50 IIAA COc1cccc(CCNC(=O)[C@@H]2CC23CCN(C(=O)c2ccc(SC)cc2)CC3)c1 11841721 LVDBCGVIPDDQBQ-QFIPXVFZSA-N 438.593 4.018 0 50 IIAA COc1cc(C[C@]2(CCC(=O)NCCC3=CC[C@H]4C[C@@H]3C4(C)C)CCC(=O)N2)ccc1F 11968366 WZHBLUXTSSHRIC-DYLHXGEVSA-N 442.575 4.305 0 50 IIAA COc1cc(CNCc2ccc(C)c(F)c2)ccc1OC[C@@H](O)CN(C)C1CCCCC1 12076252 LELUKGPZQXVLFJ-QHCPKHFHSA-N 444.591 4.437 0 50 IIAA CS(=O)(=O)c1ccc(-c2cccc3c2O[C@@H](CNC(=O)CC2=CCCCC2)C3)cc1 12219087 JCYDSOZBRXLNOR-HXUWFJFHSA-N 425.550 4.067 0 50 IIAA Cc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCc2c(C)nn(C)c2C)n1 12308726 GBMQKSKVHFFEKT-SANMLTNESA-N 427.552 4.329 0 50 IIAA COc1cccc(CN2C[C@@H](C(=O)NC3c4ccccc4-c4ccccc43)CCC2=O)c1 12468320 BSFFMYJGSNOTJB-IBGZPJMESA-N 426.516 4.320 0 50 IIAA COc1ccccc1NC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)sc2c1CCC2 19631798 FPZFWZSFRGEOFJ-KGLIPLIRSA-N 440.521 4.103 0 50 IIAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(Cl)cc(Cl)c1OC 19731928 JFRVBEOKQQRMNM-UHFFFAOYSA-N 428.312 4.363 0 50 IIAA O=C(C[C@H]1C(=O)N(Cc2ccccn2)c2nc3ccccc3n21)Nc1ccccc1Cl 20103540 MLKGXNKOCGIHKX-FQEVSTJZSA-N 431.883 4.201 0 50 IIAA COc1ccc(CN2CCN(Cc3nc(-c4ccccc4)cs3)C[C@@H]2CCO)cc1C 23360915 NNBJHHGSYVJZOE-QFIPXVFZSA-N 437.609 4.196 0 50 IIAA CCCNC(=O)[C@@H](N)Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1 25783596 PYSBOGZHEFMCJK-SANMLTNESA-N 438.575 4.119 0 50 IIAA C[C@H]1CN(C(=O)c2nc3ccc(Cl)cn3c2CN2CC[C@@H]3CCCC[C@H]3C2)C[C@@H](C)O1 67833372 AOHKGAZLYUTLPW-RDGPPVDQSA-N 445.007 4.249 0 50 IIAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=O)[C@@H]1[C@H]2C=C[C@@H](CC2)[C@H]1C(=O)O 239235272 VREVFPQHYFQJQQ-XAMWDVODSA-N 439.533 4.367 0 50 IIAA CCOc1ccccc1C(=O)N1CCC[C@H]1C(=O)OCc1snc(Cl)c1Cl 240786097 IAGJPXVMNXLCQF-LBPRGKRZSA-N 429.325 4.197 0 50 IIAA COc1cc(-c2onc(N[C@@H](C)CN3CCc4ccccc4C3)c2C(=O)O)ccc1F 1704303098 FARBOBSVWDFRNB-AWEZNQCLSA-N 425.460 4.046 0 50 IIAA C[C@]1(c2cccc(C(F)(F)F)c2)CCN(C(=O)Cn2nc(-c3ccccc3)ccc2=O)C1 1875257263 FXXHMZZBHCBZMQ-QHCPKHFHSA-N 441.453 4.119 0 50 IIAA COC(=O)c1cccc(F)c1S(=O)(=O)NC1(Cc2ccc(Cl)cc2Cl)CCC1 2325820491 ZYTLXXBCRMPHFS-UHFFFAOYSA-N 446.327 4.363 0 50 IIAA Cc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1 1113026 FTYKAXOGERVZMN-UHFFFAOYSA-N 440.590 4.247 0 50 IIAA COc1ccc(CN2C(=O)N(c3ccccc3)C(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)cc1 1125750 WZGGDLFPBQERCX-JOCHJYFZSA-N 447.466 4.201 0 50 IIAA CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccccc4)cs3)cc2)CC1 1144699 JPGROJDTYYEIFS-UHFFFAOYSA-N 441.578 4.483 0 50 IIAA CC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1I 1198048 MTZBGFJMNOVAGS-UHFFFAOYSA-N 448.256 4.265 0 50 IIAA COc1ccc(C)cc1N(CC(=O)Nc1cccc(F)c1)S(=O)(=O)c1ccc(C)cc1 2813129 NNWPAFYYWDGKIF-UHFFFAOYSA-N 442.512 4.285 0 50 IIAA Cc1ccc(NC(=O)Cn2nnc(-c3ccc(OCc4ccccc4F)cc3)n2)cc1C 2872359 RYRWRESZHHRUFB-UHFFFAOYSA-N 431.471 4.314 0 50 IIAA O=C(CSCc1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 2875196 IXJSHJKVGMGOEL-UHFFFAOYSA-N 442.965 4.136 0 50 IIAA COc1ccc(-c2c(C)nn3c(N4CCN(C5CCCCC5)CC4)cc(C)nc23)cc1OC 9410730 JVWNHCZOGIBMPC-UHFFFAOYSA-N 449.599 4.485 0 50 IIAA COc1ccc(-c2cc(C)cc3c2O[C@H](CNC(=O)c2ccccc2C(F)(F)F)C3)nn1 11786441 UOBSFNUSCGGTGD-HNNXBMFYSA-N 443.425 4.213 0 50 IIAA CO[C@@H](C(=O)Nc1ccnn1C1CCN(C(=O)C2C(C)(C)C2(C)C)CC1)c1ccccc1 11933174 IGURRARFTPLWSM-HXUWFJFHSA-N 438.572 4.055 0 50 IIAA Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@@H]1CCCN(C(=O)[C@H]2CCOC2)C1 12279678 OGZLTUCJAATVLL-RTWAWAEBSA-N 428.536 4.257 0 50 IIAA CC(=O)N1CCC(Oc2ccc(Cl)cc2C(=O)NCc2cccc3[nH]ccc23)CC1 12301375 RWQPJZPUUYNVRL-UHFFFAOYSA-N 425.916 4.141 0 50 IIAA OC1(c2cccc(C(F)(F)F)c2)CCN(Cc2nc(Cc3ccccc3F)no2)CC1 12303691 GTSXRWOERGOLGU-UHFFFAOYSA-N 435.421 4.302 0 50 IIAA Cc1ccc(C(=O)N(CCN(C)C)C[C@@H]2CCCN(Cc3ccccc3F)C2)cc1C 12711760 BOEYOXIHYMPAFX-JOCHJYFZSA-N 425.592 4.359 0 50 IIAA CC[C@@H](C)Nc1cnc2c(c1)c(NC(=O)C1CCC1)c(C(=O)OC)n2CCc1ccccn1 14541156 HHEXYQHNFHWLPO-MRXNPFEDSA-N 449.555 4.410 0 50 IIAA COc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)COc2ccc(C)cc2)CC3)cc1Cl 14882720 QGDXMTAESVUKOS-IBGZPJMESA-N 442.943 4.303 0 50 IIAA O=C(c1ccc(Oc2ccccc2)cc1)[C@H]1CCCN(C(=O)CSc2ncccn2)C1 14955778 NVESCGWFGTXSOG-IBGZPJMESA-N 433.533 4.483 0 50 IIAA Cc1ncsc1C(=O)N(C)CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1 14974780 RJRINDDEYWPODM-UHFFFAOYSA-N 425.520 4.497 0 50 IIAA CN(Cc1ccc(F)cc1)Cc1cccc(OC[C@@H](O)CN2CCc3ccccc3C2)c1 14980322 ZFHXNGAZQPAAOX-SANMLTNESA-N 434.555 4.256 0 50 IIAA Cc1ccccc1OCC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3C)CC2)cc1 16293400 NYIVUSNNMCOXPJ-UHFFFAOYSA-N 443.547 4.283 0 50 IIAA O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc21)c1cccnc1 16488371 JSACKCISNROKEE-QFIPXVFZSA-N 427.287 4.396 0 50 IIAA CN1CCN(C(=O)c2cc(COc3cccc(C(F)(F)F)c3)on2)C[C@H]1c1ccccc1 19225619 UCCIVEZKDLIGBH-NRFANRHFSA-N 445.441 4.401 0 50 IIAA O[C@@H](COc1ccc(CNC2(c3ccccc3)CC2)cc1)CN1CCc2ccccc2C1 20452197 VNJYXCTXXDWZGL-AREMUKBSSA-N 428.576 4.264 0 50 IIAA CCn1cc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(-c4ccccc4OC)c3n2)cn1 20603822 BYSVRMADDYKMPQ-UHFFFAOYSA-N 447.442 4.354 0 50 IIAA O=C(NCc1cccnc1)[C@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2 20729769 ZMVGAKIDROKANV-XMMPIXPASA-N 425.532 4.450 0 50 IIAA CC(C)c1ccc(N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccccc2)cc1 101667430 RBBWUSIOTQDFNJ-GREBRCKQSA-N 426.582 4.310 0 50 IIAA CC1CCN([C@@H](CNC(=O)[C@H](C)C2CN(C(=O)OC(C)(C)C)C2)c2ccccc2)CC1 170600663 NWQBDNPULUSROZ-KNQAVFIVSA-N 429.605 4.079 0 50 IIAA CN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)C1CN(C(c2ccccc2)c2ccccc2)C1 253398855 CITUMNNQLWFKLD-AZGAKELHSA-N 431.624 4.431 0 50 IIAA biogenic Cc1cc(NC(=O)c2nnn3c2CO[C@@H](c2ccc(F)cc2)C3)ccc1Br 263616550 JKCBIBPDRAFVGU-QGZVFWFLSA-N 431.265 4.012 0 50 IIAA C[C@@H](c1cccnc1)N(CC1CCOCC1)C(=O)Cn1c(C(F)(F)F)nc2ccccc21 328589511 KPEMQAQHRRXDSJ-INIZCTEOSA-N 446.473 4.467 0 50 IIAA COCCCCN(C(=O)CSc1ccc(OC)cc1)c1ccc(Br)cn1 328596810 AFIXSCJELCAQLQ-UHFFFAOYSA-N 439.375 4.405 0 50 IIAA Cc1ccnc(Oc2cc(NS(=O)(=O)c3cc4c(cc3F)NC(=O)CC4)ccc2C)c1 460830877 JKYFXZZIBUKWHH-UHFFFAOYSA-N 441.484 4.315 0 50 IIAA O=C(NCc1nc(CN2CCO[C@H](c3cccc(Cl)c3)C2)cs1)c1ccccc1 467173725 CPAIPPYPTRAPLO-FQEVSTJZSA-N 427.957 4.300 0 50 IIAA CC(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CC[C@@H](c2ccccc2F)C1 482889518 UPFYEDBOCXNLFD-YIGJPRQDSA-N 435.543 4.443 0 50 IIAA c1ccc(-c2nnn(Cc3ccc(-c4nnc([C@@H]5CCOc6ccccc65)o4)cc3)n2)cc1 1322746657 JPUSMFKUBJNOFA-OAQYLSRUSA-N 436.475 4.353 0 50 IIAA Cc1ccc2nc(C)c(C(=O)N3CCC4(CC3)OCCc3sc(C(=O)O)cc34)cc2c1 1857692552 KCIOOCJMXWDHTG-UHFFFAOYSA-N 436.533 4.316 0 50 IIAA O=C([C@@H]1CCO[C@H]1c1cnn(Cc2ccccc2)c1)N1CCCc2c1cc(F)c(F)c2F 1875333984 SOBLMFMINHAIHC-JPYJTQIMSA-N 441.453 4.406 0 50 IIAA CN(CC1(NC(=O)c2cc3cc(Cl)ccc3o2)CC1)C(=O)[C@@H]1C[C@@H]2CCCC[C@H]2O1 2325839030 GZDQQLLEOGHZQT-NQYLQCIDSA-N 430.932 4.155 0 50 IIAA CCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(F)c4)cc3n2)cc1 1064593 BDGYOKSRCAFTGX-UHFFFAOYSA-N 449.511 4.394 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)Cc2cccc(Cl)c2)cc1 1126072 VJPLADPXASLNGL-UHFFFAOYSA-N 434.989 4.242 0 50 IIAA COc1cc(NC(=O)COc2ccc(Br)cc2)ccc1NC(=O)c1ccco1 1218011 URIGYRZSZMGZKU-UHFFFAOYSA-N 445.269 4.321 0 50 IIAA Cc1ccc(C(=O)N[C@H](NC(=S)Nc2ccccc2O)C(Cl)(Cl)Cl)cc1 1232110 JKELWJOKKHDKNX-OAHLLOKOSA-N 432.760 4.113 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)Cc2ccc(F)cc2)cc1 2810785 HGAKESQQAXUNQH-IBGZPJMESA-N 440.540 4.202 0 50 IIAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)[C@@H]1CCCN(C(=O)CCN2CCCO2)C1 12111818 NQVPCHIRJVSWNG-OAQYLSRUSA-N 446.551 4.039 0 50 IIAA COc1cccc(CN2CCC[C@]3(CCN(Cc4cccn4-c4ccccn4)C3)C2)c1OC 15068492 ZJWZURQEODWPDR-MHZLTWQESA-N 446.595 4.378 0 50 IIAA Cc1cc(-c2nn(-c3ccccc3F)cc2CN(C)CCN2CCOCC2)c(C)s1 20209249 LGQPTOKRDCEWRV-UHFFFAOYSA-N 428.577 4.121 0 50 IIAA COc1ccccc1[C@@H](C)N(C)Cc1cnc(S(C)(=O)=O)n1CCCc1ccccc1 55225520 ANXHFYLBPBPAFI-LJQANCHMSA-N 441.597 4.121 0 50 IIAA Fc1ccc([C@H]2Cn3nnc(-c4nc(-c5cccc(C(F)(F)F)c5)no4)c3CO2)cc1 169758274 BLSJSRJJFUJBGY-MRXNPFEDSA-N 431.349 4.425 0 50 IIAA O=C(NCc1ccc2c(c1)OCO2)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1cccc(Cl)c1 247460492 AOWBKSGDJFVAJW-DBVUQKKJSA-N 440.927 4.158 0 50 IIAA O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC(c2nc3ccccc3o2)CC1 334163208 WQLULOBATOKDMG-UHFFFAOYSA-N 426.416 4.295 0 50 IIAA COc1cnccc1N1CCN(C(=O)[C@H]2CC=CC[C@H]2c2nc3ccccc3s2)CC1 478458546 LNZVHHVEEISUFR-MSOLQXFVSA-N 434.565 4.099 0 50 IIAA C[C@H](NCc1nc(-c2cc(F)c(F)c(F)c2)no1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 754321428 VXNLZVUJLLRECJ-QWHCGFSZSA-N 440.466 4.279 0 50 IIAA COc1ccc(C(=O)COC(=O)[C@@H](NC(=O)c2ccc(C(C)(C)C)cc2)C(C)C)cc1 2079169 RFMXNXCPSAJIBT-QFIPXVFZSA-N 425.525 4.173 0 50 IIAA CCOc1ccc(C(=O)CCC(=O)OCC(=O)c2ccc(OC)c(Br)c2)cc1 2989885 HBQBHQNIVBCQES-UHFFFAOYSA-N 449.297 4.245 0 50 IIAA O=C(NC[C@H]1Cc2c(F)ccc(-c3ncccn3)c2O1)[C@@H]1CCCc2c1[nH]c1ccccc21 11971850 HUTDRTUXNOINCI-CRAIPNDOSA-N 442.494 4.304 0 50 IIAA CSc1nc(C(=O)N2CCC[C@H](CCC(=O)NCc3ccccc3Cl)C2)cs1 12298527 CYRSTQUYUFJFLQ-CQSZACIVSA-N 438.018 4.467 0 50 IIAA COc1cccc(N2CCC(N3CCC[C@@H](N4CCN(c5ccccc5C)CC4)C3)CC2)c1 20539347 OCGVDWPACUPGGL-AREMUKBSSA-N 448.655 4.259 0 50 IIAA CCOC(=O)/C(C(=O)Nc1ccccc1Br)=C1/NC(C)(C)Cc2ccccc21 100505123 JSEYSNAVBBUPMD-VHEBQXMUSA-N 443.341 4.286 0 50 IIAA O=C1C[C@H](Cc2ccc(Cl)cc2)C(=O)N1c1ccc(I)cc1 100617195 IWCPJIDNCLHNFS-LBPRGKRZSA-N 425.653 4.067 0 50 IIAA C[C@@H]1CCc2c(sc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)c2C(=O)NC2CCCC2)C1 239038576 DMPXRHLEUQSPJJ-VNQPRFMTSA-N 430.570 4.151 0 50 IIAA O=C(NC1CC1)c1c(-c2ccccc2)csc1NC(=O)[C@@H]1[C@H]2C=C[C@@H](CC2)[C@H]1C(=O)O 239302870 FSUPJQHHHODLRN-ILRDRHFLSA-N 436.533 4.159 0 50 IIAA COc1ccc(-c2csc(C3=C(O)CN(CCCc4nnc5ccccn45)C3=N)n2)cc1 252539234 NXAMPIFFEKFBAV-UHFFFAOYSA-N 446.536 4.056 0 50 IIAA Cc1c(C(=O)N[C@H](c2ccc(Br)cc2)[C@@H](C)CO)cnn1-c1ccccc1 253433228 UGZILRZQMSHNLC-XOBRGWDASA-N 428.330 4.043 0 50 IIAA O=C(NCC1(c2cccc(C(F)(F)F)c2)CC1)Nc1nnc(C2CCOCC2)s1 1310817869 SRAVIMVFAAONMK-UHFFFAOYSA-N 426.464 4.304 0 50 IIAA C[C@H](C(=O)Oc1ccc2c(c1F)CCC2=O)[C@@H](C)C(=O)Oc1ccc2c(c1F)CCC2=O 2325733331 GHJSCRJKKJILLY-TXEJJXNPSA-N 442.414 4.006 0 50 IIAA CCCC(C)(C)C(=O)N1CCC[S@@](=O)(=NC(=O)c2cccnc2SC(F)F)CC1 2332238272 JVLBUPJVAFHKNJ-LJAQVGFWSA-N 447.573 4.063 0 50 IIAA O=C(NC1CCCCC1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 1069807 UNEXBJQURORPOU-KDOFPFPSSA-N 436.434 4.335 0 50 IIAA CSc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C)CC2)c2ccc(C)cc2)cc1 1171582 ZFRAEWMNRPNFKN-UHFFFAOYSA-N 432.611 4.171 0 50 IIAA CCCCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)nc21 2751151 MDSZUHOJNMNHJP-UHFFFAOYSA-N 448.552 4.469 0 50 IIAA CCOc1ccc(Cn2cc(NS(=O)(=O)c3cc(C)ccc3C)cn2)cc1OCC 2792744 IZNDLNPPAAVQGA-UHFFFAOYSA-N 429.542 4.146 0 50 IIAA CCc1cc(C(=O)NC[C@H]2Cc3cc(C)cc(-c4cc(C(C)=O)ccc4F)c3O2)n(C)n1 12027848 RQASEDXMIZNJHU-LJQANCHMSA-N 435.499 4.033 0 50 IIAA COc1cc(C(=O)N[C@H]2CC(C)(C)Cc3c2cnn3-c2ccccc2)cc(OC)c1OC 12429847 WJTOQUDAUQYPRC-IBGZPJMESA-N 435.524 4.342 0 50 IIAA CCOc1cccc(CN2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)c1 12586822 IHASRGHBZYIXNI-UHFFFAOYSA-N 448.523 4.100 0 50 IIAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)[C@H]2Cc3ccccc3O2)CC1 12593001 WUDJIRMOJYPNGH-AREMUKBSSA-N 436.596 4.396 0 50 IIAA CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NC2CCCCC2)cc1 16097385 PGSSSTAHTYZEEG-UHFFFAOYSA-N 439.541 4.134 0 50 IIAA OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 19203912 PLDUPXSUYLZYBN-UHFFFAOYSA-N 437.531 4.308 0 50 IIAA biogenic,fda O=C(NCc1ccccc1)c1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)sc2c1CCCC2 19632157 WRSHTJITLLTYBC-SJORKVTESA-N 440.565 4.386 0 50 IIAA CCn1ccc(CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2c(C)nn(CC)c2C)n1 20602587 LONFGNJRICOVPL-UHFFFAOYSA-N 429.590 4.255 0 50 IIAA C(=C/c1ccccc1)\CN1CCN(c2nc(NC[C@@H]3CCCO3)c3ccccc3n2)CC1 41151801 ZJHZFMAYMSXNFA-FLVSMNSFSA-N 429.568 4.056 0 50 IIAA O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H](c4ccccc4)[C@@H](C3)[C@H]2C1=O)Nc1ccc(Cl)c(Cl)c1 101931639 BNGISYUYHYFLQE-RJVYKLGNSA-N 443.330 4.357 0 50 IIAA Cc1c(Br)cc(-c2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)c(=O)n1C 170596405 JNKKKXAANGUUAX-UHFFFAOYSA-N 446.301 4.227 0 50 IIAA CC(C)c1noc([C@@]23CCC[C@@H]2CN(Cc2c(Cl)cccc2N2CCOCC2)C3)n1 253424465 GNCQLAOMLJXSPD-UZUQRXQVSA-N 430.980 4.237 0 50 IIAA COc1ccc(CNCc2cc3ccc(Cl)cc3nc2N2CCOCC2)cc1OC 299756554 DOAIMIWOWBGTNR-UHFFFAOYSA-N 427.932 4.032 0 50 IIAA CCC[C@@H](NC(=O)c1cnc2snc(C)c2c1)C(=O)Nc1cccc(N2CCCC2)c1 1875252268 RYVKERUNKNIMRN-HXUWFJFHSA-N 437.569 4.137 0 50 IIAA COC(=O)COc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1C 1117412 CINSSMJYQPKKTJ-UHFFFAOYSA-N 438.716 4.308 0 50 IIAA COc1ccccc1N[C@@H](CC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc(F)cc1 2820361 CJAMXLVANOIVJF-NRFANRHFSA-N 435.451 4.314 0 50 IIAA CCCOC(=O)c1ccc(NC(=O)CCC(=O)Nc2ccc(C(=O)OCCC)cc2)cc1 8398948 ITZQEPDNIPTLLR-UHFFFAOYSA-N 440.496 4.178 0 50 IIAA O=C1NCCCC[C@@H]1N(Cc1cccc(OCCc2ccsc2)c1)C(=O)c1cccnc1 11839039 IBNOLPJBDCXLQF-QHCPKHFHSA-N 449.576 4.076 0 50 IIAA Cc1nc(N2CCC(N[C@@H](Cn3cccn3)c3ccccc3)CC2)nc2ccc(F)cc12 12160189 VJGQOVTTWUAPIR-DEOSSOPVSA-N 430.531 4.274 0 50 IIAA CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)Cc2csc(C(C)=O)c2)CC1 12757382 FHYRDNRTSYUJKY-UHFFFAOYSA-N 427.566 4.298 0 50 IIAA Cc1cnc(-n2ncc(C(=O)N[C@@H]3CCOC3)c2-c2cccs2)nc1-c1ccc(F)cc1 14951526 IEWSWUPRVNDESZ-QGZVFWFLSA-N 449.511 4.024 0 50 IIAA C[C@@H]1Cc2cccc3c(=O)c(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)cn1c23 33089154 XEGCNCWZISJPAT-OAHLLOKOSA-N 441.453 4.100 0 50 IIAA C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@@H]([C@]1(O)C(=O)Nc3ccccc31)C2=O 39262263 ANRFRODGBYZULY-WGEMRTJTSA-N 437.580 4.025 0 50 IIAA COC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21 97756700 GPJLBPADEUSQSY-NRFANRHFSA-N 439.508 4.189 0 50 IIAA CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@H](O)C[C@H](O)[C@@H]1CC[C@@H](O)CCc1ccccc1 97975190 GGXICVAJURFBLW-AUOUKGMKSA-N 432.601 4.186 0 50 IIAA in-vitro COc1ccc2c(c1)N(C(=O)CN1CCN(c3ccccc3OC)CC1)C(C)(C)C=C2C 169681435 CSGDMEKKEVJHHB-UHFFFAOYSA-N 435.568 4.055 0 50 IIAA Cc1sc(Br)c(C(=O)N2CCC(CN3C[C@@H](C)O[C@H](C)C3)CC2)c1C 241784824 RXAYQWSDHYABQT-CHWSQXEVSA-N 429.424 4.089 0 50 IIAA COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)c1cc2c(OC)ccc(OC)c2n1C 253402635 GNQLZAHGMJHEOS-LJQANCHMSA-N 433.508 4.493 0 50 IIAA biogenic CCOc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)Cc1c(C)c2ccc(O)cc2oc1=O 263586207 RHBWKKLMNBJGCK-JOCHJYFZSA-N 446.503 4.423 0 50 IIAA biogenic Cc1oncc1C(=O)Nc1ccc(O)c(C(=O)N(C)Cc2ccccc2C(F)(F)F)c1 436671717 BMKYPWBQEYDIOR-UHFFFAOYSA-N 433.386 4.232 0 50 IIAA Cc1c(C(=O)N2CCNC(=O)[C@@H]2Cc2nc3ccccc3o2)oc2c1ccc1ccccc12 476833374 ZTQCOVVKZHXOBO-FQEVSTJZSA-N 439.471 4.219 0 50 IIAA O=C(c1cc2ccccc2n1Cc1ccccc1F)N1CC[C@@H]2[C@H](CCC(=O)N2C2CC2)C1 477794420 JEXFRSQGGBMTJS-HYBUGGRVSA-N 445.538 4.444 0 50 IIAA Cc1cc(C)c(-c2csc(NC(=O)c3ccc([C@@]4(C)NC(=O)NC4=O)cc3)n2)cc1C 480876765 VDEAOSWMXHXUSS-HSZRJFAPSA-N 434.521 4.042 0 50 IIAA Cc1c(Br)ccc2[nH]c(C(=O)N[C@@H](C)c3cccc(N4CCNC4=O)c3)cc12 1875311345 VQCBHZNXOMLBGC-ZDUSSCGKSA-N 441.329 4.259 0 50 IIAA CCc1noc(CCCc2nc(CCn3ccnc3)nn2-c2ccc(Cl)c(Cl)c2)n1 1875348545 VAZXBILZINCMTP-UHFFFAOYSA-N 446.342 4.134 0 50 IIAA Cc1cccc(-n2c(SC[C@H]3CC[C@@H](CO)CO3)nc3cc(Cl)ccc3c2=O)c1 2325853325 LOXKGYIQPNMSPM-MAUKXSAKSA-N 430.957 4.227 0 50 IIAA Cc1cc(Cl)ccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 790787 VABLAQXSRAGZNU-OAHLLOKOSA-N 445.928 4.250 0 50 IIAA C[C@@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)CN1C(=O)c2ccccc2C1=O 832669 AEOYWQXGYLRKDO-VGOFRKELSA-N 425.488 4.261 0 50 IIAA CCc1nnc2sc(-c3ccc(C)c(NC(=S)NC(=O)c4ccccc4C)c3)nn12 1070548 WCFGQMXFIMZSQQ-UHFFFAOYSA-N 436.566 4.159 0 50 IIAA Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccs3)cc2)c1 2135644 XZDDIIJGCWMDSQ-UHFFFAOYSA-N 445.591 4.293 0 50 IIAA COc1ccccc1/C=C/[C@@H]1C(C(=O)OCc2ccccc2)=C(C)N=C2SCCC(=O)N21 2695826 SLOGLAYDDALYLW-DRUFCSCSSA-N 448.544 4.430 0 50 IIAA CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 2861523 QPQYDAAMVJRXPW-UHFFFAOYSA-N 438.553 4.185 0 50 IIAA CCOc1ccc(CC(=O)Nc2sc3c(c2C(N)=O)CCCCCC3)cc1OCC 3619562 WHJSLCAGDZIWJP-UHFFFAOYSA-N 430.570 4.485 0 50 IIAA CCCc1ccc(OCC(=O)Nc2sc(C(=O)OCC)c(C)c2C(=O)OCC)cc1 3960795 YSLUAJGOOSRZHH-UHFFFAOYSA-N 433.526 4.380 0 50 IIAA O=c1[nH]c2ccccc2c(O)c1C(c1ccc(F)cc1)c1c(O)c2ccccc2[nH]c1=O 9190012 KWZFMGZDBLVYKF-UHFFFAOYSA-N 428.419 4.100 0 50 IIAA Cc1c(C(=O)N(C)Cc2nccs2)sc2ncnc(NC[C@H]3C[C@@H]4C=C[C@H]3C4)c12 11782864 XMOZOYVCQLFDQJ-QLFBSQMISA-N 425.583 4.353 0 50 IIAA O=C(NC[C@@H]1CCCN(C(=O)CCc2ccccn2)C1)c1ccc(-c2ccccc2)cc1 11821755 HOJXMUMDXRPNNU-NRFANRHFSA-N 427.548 4.350 0 50 IIAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3cccn3-c3ccccn3)CC2)[C@H]1OC 12151830 HJWBZSRCUSQUCN-FTJBHMTQSA-N 444.579 4.002 0 50 IIAA COc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3c[nH]c4ccccc34)C2)c(OC)c1 12385840 YXBWQODCFLSJOZ-LJQANCHMSA-N 435.568 4.494 0 50 IIAA COc1ccc(OC2CCN(C(=O)C3CC3)CC2)c(C(=O)N[C@@H](C)c2ccc(F)cc2)c1 12386772 OGPCAAPBIGIPLJ-INIZCTEOSA-N 440.515 4.105 0 50 IIAA COc1ccc(CN2CCC(n3nccc3NC(=O)[C@H](OC)c3ccccc3)CC2)cc1 12387519 LLJUCVISCTZXDA-XMMPIXPASA-N 434.540 4.055 0 50 IIAA COc1cc(OC)c(NC(=O)[C@H](C)n2nc(-c3ccc(C)cc3)ccc2=O)cc1Cl 20095729 RDCSCVHIXIEMBB-AWEZNQCLSA-N 427.888 4.089 0 50 IIAA COc1cccc(CN2CCC[C@H](N3CCN(c4cccc(Cl)c4)CC3)C2)c1OC 20453254 FOXYTLHYKXVJER-QFIPXVFZSA-N 429.992 4.144 0 50 IIAA Cc1ccc([C@@H](C(=O)N(C)CC2CCN(CCc3cccc(F)c3)CC2)N(C)C)cc1 55088433 YBFISWWKIQFGPV-VWLOTQADSA-N 425.592 4.150 0 50 IIAA CCOc1ccc(N2C(=O)C[C@@H](SCCC(=O)Nc3ccccc3CC)C2=O)cc1 101299328 RKKBBIHINVILAF-HXUWFJFHSA-N 426.538 4.042 0 50 IIAA O=C(Cc1ccc2c(c1)OCCCO2)N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1 252509117 YCSZVVNGSYQPNR-JOCHJYFZSA-N 427.504 4.367 0 50 IIAA CCC(=O)N1N=C(c2ccccc2NS(=O)(=O)c2ccccc2C)C[C@H]1c1ccco1 253425069 APNYGEWWKHZOEB-FQEVSTJZSA-N 437.521 4.477 0 50 IIAA CC(C)(C)OC(=O)[C@H]1C[C@H]2CC[C@H]1N2Cc1csc(CC(=O)Nc2ccccc2)n1 253427261 DUJHGYLTOHZNNF-CEXWTWQISA-N 427.570 4.019 0 50 IIAA CC1(C)Cc2c(cnn2-c2ccccc2Cl)CN(C(=O)[C@H]2C[C@H]3CCCCN3C2)C1 952894503 RGWUXQAFAPNORQ-PKOBYXMFSA-N 426.992 4.311 0 50 IIAA Cn1c(CCCNC(=O)[C@H]2CC[C@H](CN3Cc4ccccc4C3=O)CC2)nc2ccccc21 1775942403 IXAIXGRJSKPPGR-MXVIHJGJSA-N 444.579 4.085 0 50 IIAA CCCN1CC[C@@H](Nc2ccc(S(=O)(=O)N[C@H](C)c3cccc(C(C)C)c3)cn2)C1 1875350747 ZASKJYAWZOZQDX-WIYYLYMNSA-N 430.618 4.141 0 50 IIAA COc1cc2c(cc1OC)C1(CCN(C(=O)Cc3c(F)cccc3Cl)CC1)OCC2 2356135364 AXVZWZOLOSVOMU-UHFFFAOYSA-N 433.907 4.129 0 50 IIAA O=C(c1ccc(COc2ccc3c(c2)CCC3)cc1)N1N=C(C(F)F)C[C@]1(O)C(F)F 654108 GEHNARSFRIAQAA-QFIPXVFZSA-N 436.405 4.175 0 50 IIAA Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 671358 FLSGURNOOPQBKZ-UHFFFAOYSA-N 436.961 4.087 0 50 IIAA COC(=O)c1ccccc1NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12 799065 FRQGKUVDFHQRAU-UHFFFAOYSA-N 440.381 4.454 0 50 IIAA Cc1ccc(N(C[C@H](O)Cn2nc(C)cc2C)S(=O)(=O)c2ccc3ccccc3c2)cc1 895731 WHVQUFOUFLVPRB-XMMPIXPASA-N 449.576 4.218 0 50 IIAA Cc1cc(OCC(=O)Nc2cccc(I)c2)ccc1Br 1216865 VITRUQJYLXZCSD-UHFFFAOYSA-N 446.082 4.380 0 50 IIAA COc1cc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(C)cc23)ccc1Br 1430058 YFPAMSLHQBZVLH-UHFFFAOYSA-N 437.359 4.077 0 50 IIAA C/C=C(/C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(=O)/C(C)=C\C 8829761 PNTWXEIQXBRCPS-IOWUNYDSSA-N 426.465 4.393 0 50 IIAA biogenic O=C(CCC(F)(F)F)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@@H]1CCCO1 11843714 DJIDWRYJZJJHGK-QFIPXVFZSA-N 438.534 4.216 0 50 IIAA CS(=O)(=O)c1ccc(-c2ccc3c(c2)C[C@H](CNC(=O)c2cc4ccccc4o2)O3)cc1 12202663 CHFWJAMEADKQQX-HXUWFJFHSA-N 447.512 4.237 0 50 IIAA Cc1ccc([C@H](C)CCN2CCC3(CC2)C[C@H]3C(=O)NCCc2nc3ccccc3n2C)o1 12246576 MYXITMYGPWTPBJ-CTNGQTDRSA-N 448.611 4.429 0 50 IIAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(Cc3ccc(OC)c(C)c3)CC2)c1 12459266 OUGJMXNYUIKGTH-UHFFFAOYSA-N 438.568 4.292 0 50 IIAA CCN(CC)C(=O)c1cnn2c1N[C@@H](c1ccc(OC)c(OC)c1)C[C@@H]2C(F)(F)F 13608896 MIUFQIUOOJDZJW-RHSMWYFYSA-N 426.439 4.043 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)c2ccc(C(C)C)cc2)cc1 16309687 KGAOMZUHHIRKOU-UHFFFAOYSA-N 437.565 4.025 0 50 IIAA O=C(c1ccccc1)c1cc(Br)ccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O 16383537 BSHKKKCEUWJOON-HOTGVXAUSA-N 428.282 4.286 0 50 IIAA COc1ccc(C(=O)[C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1 25583612 GPDGTDNZWKLQIW-HFZDXXHNSA-N 444.487 4.465 0 50 IIAA O=C(c1ccccc1C(F)(F)F)N1CCC[C@H](N2CCN(c3ccc(F)cc3)CC2)C1 55198234 AEGAWARRMNYHHO-IBGZPJMESA-N 435.465 4.271 0 50 IIAA O=C(CN1C(=O)[C@H]2[C@@H]3C[C@H](C[C@H]3c3ccccc3)[C@H]2C1=O)Nc1ccc(Cl)c(Cl)c1 101931637 BNGISYUYHYFLQE-QYOVSDOKSA-N 443.330 4.357 0 50 IIAA COc1cccc2cc([C@H]3CC(c4ccc(C)cc4)=NN3S(C)(=O)=O)c(Cl)nc12 170612694 JQGSDTKKTHTWAY-GOSISDBHSA-N 429.929 4.316 0 50 IIAA Cc1nn(-c2ccc(F)cc2F)c(C)c1CC(=O)NCc1ccc2c(c1)nc(C1CC1)n2C 242287985 YKAPUIGOEGLUEW-UHFFFAOYSA-N 449.505 4.390 0 50 IIAA Cc1coc2c(C)c3oc(=O)c(CCC(=O)N[C@H](CO)Cc4ccccc4)c(C)c3cc12 253414190 WSILKNICINRCTR-IBGZPJMESA-N 433.504 4.117 0 50 IIAA biogenic CC(C)n1c(C(F)(F)F)nc2cc(C(=O)N3C[C@@H](C)OC4(CCOCC4)C3)ccc21 468488588 NPEALNXNFJHIBS-CQSZACIVSA-N 425.451 4.046 0 50 IIAA O=C(N[C@H](CN1CCc2ccccc21)C(=O)O)OCC1c2ccccc2-c2ccccc21 1857782299 AXCINLJASFNCKI-HSZRJFAPSA-N 428.488 4.041 0 50 IIAA O=C(N[C@H](CCO)C1CCOCC1)N[C@@H]1CCCC[C@@H]1c1ccc(C(F)(F)F)cc1 1875260652 WVTRJUJDIHYRKV-VAMGGRTRSA-N 428.495 4.208 0 50 IIAA CCC[C@H]1[C@H]2C[C@H](CN(C(=O)CCc3nc4ccccc4s3)C2)[C@@H]2CCCC(=O)N12 2356144317 RLFRWEHHTHRDDI-HNJRGHQBSA-N 425.598 4.257 0 50 IIAA CCOC(=O)c1ccc(NC(=S)Nc2ccc(I)cc2)cc1 1121676 RZSMUMTXGUPNNF-UHFFFAOYSA-N 426.279 4.277 0 50 IIAA CCOC(=O)c1sc(NC(=O)c2cc(Cl)ccc2OC)c(C(=O)OCC)c1C 1158296 GEKJUUDMAMYFDF-UHFFFAOYSA-N 425.890 4.324 0 50 IIAA O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1nc(-c2ccccc2)ns1 2846364 NOFALUAXOVTACI-UHFFFAOYSA-N 425.564 4.429 0 50 IIAA NS(=O)(=O)c1ccc(CCNCc2c(OCc3ccccc3)ccc3ccccc23)cc1 2891213 VWXKDZRMXLLQRG-UHFFFAOYSA-N 446.572 4.399 0 50 IIAA CCOCc1cc(CN2CCC[C@H](C(=O)c3ccc(OC)c(OC)c3)C2)ccc1OC 14973748 PUQOKVBXGZGCGM-FQEVSTJZSA-N 427.541 4.344 0 50 IIAA COc1cccc(N2CCC(N3CCC[C@H](N4CCN(c5ccccc5C)CC4)C3)CC2)c1 20539349 OCGVDWPACUPGGL-SANMLTNESA-N 448.655 4.259 0 50 IIAA CC(C)N1CCC(N2CCC[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)CC1 20777439 WHNYRJMWXVIQHO-HSZRJFAPSA-N 438.582 4.165 0 50 IIAA CC1CCN(C[C@H]2CCCN(C(=O)c3cccc(-c4noc(C(F)(F)F)n4)c3)C2)CC1 242001094 VCXWAGJDHWAJAF-MRXNPFEDSA-N 436.478 4.340 0 50 IIAA O=C(NCCc1nc2ccccc2n1C(F)F)C1(c2ccc3c(c2)OCCO3)CCCC1 1875258456 GNOHYSOXMPPSBP-UHFFFAOYSA-N 441.478 4.373 0 50 IIAA Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1 790932 OJLYYJQFJMHZKG-UHFFFAOYSA-N 439.537 4.332 0 50 IIAA COC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)cc1 1170410 XIEMXJUFBIVPAN-CLOGCQCWSA-N 437.495 4.218 0 50 IIAA COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(C)c2)cc1 2862566 WAWGMNLSQSAHQV-UHFFFAOYSA-N 431.517 4.434 0 50 IIAA CCOc1cc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)ccc1OC 2874239 WNEUHUUDKLSCLN-NRFANRHFSA-N 438.509 4.112 0 50 IIAA CN1CCN(c2ccc(NC(=O)NC(=O)c3ccc(Cl)cc3Cl)cc2Cl)CC1 8444753 OMFRSFBAAATDIA-UHFFFAOYSA-N 441.746 4.361 0 50 IIAA COc1ccc(N2C(=O)N=C(O)C(CCc3ccncc3)(CCc3ccncc3)C2=O)cc1 8680804 HPMVZVIEAQAYON-UHFFFAOYSA-N 444.491 4.160 0 50 IIAA CCOc1ccc(CNC(=O)CCCN2C(=O)[C@@H](c3ccccc3)Oc3cccnc32)cc1 9114939 GFIYLKFUEKABPO-XMMPIXPASA-N 445.519 4.044 0 50 IIAA CCOC(=O)[C@]1(Cc2ccccc2C)CCCN(C(=O)c2ccc(N3CCCC3=O)cc2)C1 11769425 DHHOPVPDXXPXJK-MHZLTWQESA-N 448.563 4.150 0 50 IIAA O=C(C1CCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1)N1CCCCC1 11813952 QKNJYXHWDCWKQJ-UHFFFAOYSA-N 444.579 4.474 0 50 IIAA CCN(CC)Cc1ccc2c(NC(=O)Cc3ccccc3F)c(C(=O)OC)sc2n1 14993414 AIMXVLJUOOBLAY-UHFFFAOYSA-N 429.517 4.245 0 50 IIAA COc1ccc(NS(=O)(=O)c2ccc(Br)c(Cl)c2)c(C(F)(F)F)n1 170609089 CXGUDDCLICRBSI-UHFFFAOYSA-N 445.644 4.326 0 50 IIAA Cc1cc(CNC[C@@H](O)COc2ccc(F)c(F)c2)cc(C)c1OCc1ccccn1 237628853 ULRAAMOYSPJVGK-HXUWFJFHSA-N 428.479 4.085 0 50 IIAA CC[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)c2C(=O)N2CCCCC2)C1 239433372 XPAPAWNMHPOEEQ-BRWVUGGUSA-N 444.597 4.495 0 50 IIAA CN(C)Cc1cccc(NC(=O)C[C@H](c2ccc(Cl)c(Cl)c2)N2CCOCC2)c1 253420249 GKGWHKXKKVJIFU-OAQYLSRUSA-N 436.383 4.457 0 50 IIAA C=C1c2ccccc2C(=O)N1[C@H](C)C(=O)N1CCC[C@H](c2n[nH]c(C3CCCCC3)n2)C1 777810097 KMWFFADMPOZOCP-MJGOQNOKSA-N 433.556 4.074 0 50 IIAA Cc1[nH]c2ccccc2c1CCNC(=O)c1cc2cc(Br)ccc2oc1=O 719034 MVYOCKVUFKWCNC-UHFFFAOYSA-N 425.282 4.318 0 50 IIAA O=C(N[C@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccco1 808648 WPKZMUWXAYFWJL-GFCCVEGCSA-N 427.140 4.346 0 50 IIAA Cc1c(Cl)cccc1NC(=S)NC(=O)c1ccccc1I 1169983 ZUTALBVOGZAPDX-UHFFFAOYSA-N 430.698 4.380 0 50 IIAA CCOc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)cc1 2774121 RKKXOTAPUKYVNR-UHFFFAOYSA-N 439.519 4.053 0 50 IIAA O=C(/C=C/c1ccccc1)N[C@H](NC(=S)Nc1ccccc1O)C(Cl)(Cl)Cl 2905354 HBUKBRDASJYJQI-SIFUEBAJSA-N 444.771 4.205 0 50 IIAA COC(=O)c1ccc(CNCC[C@H]2CCC(=O)N2Cc2ccccc2C(F)(F)F)cc1 12211904 VFDYXRCQSRXQII-LJQANCHMSA-N 434.458 4.163 0 50 IIAA O=C(Nc1ccccc1Oc1cccnc1)[C@H]1CCCN(C(=O)CCc2ccncc2)C1 12315652 XUBYHXNBKKTDFE-FQEVSTJZSA-N 430.508 4.079 0 50 IIAA CCOC(=O)[C@@]1(CCOc2ccccc2)CCCN(C(=O)c2cccnc2SC)C1 12386206 JCRHMIJGHPHEEV-HSZRJFAPSA-N 428.554 4.058 0 50 IIAA COCCN(CC1CCN(Cc2ccccc2F)CC1)C(=O)CCC(=O)c1ccccc1 12464742 MXRHNGKFBCCMMH-UHFFFAOYSA-N 440.559 4.176 0 50 IIAA O=C([C@@H]1C[C@H](COc2cccnc2)CN(Cc2ccc3ccccc3c2)C1)N1CCCC1 14749694 TWCSXLIZBUJAKQ-WIOPSUGQSA-N 429.564 4.374 0 50 IIAA O=C(/C=C\c1cn(-c2ccccc2)nc1-c1cccc(Br)c1)N1CCOCC1 16214066 KJEDGTWSQILDTF-KTKRTIGZSA-N 438.325 4.174 0 50 IIAA CCc1ccc(N2C(=O)C[C@@H](SCC(=O)Nc3cccc(Br)c3)C2=O)cc1 101159904 WAKHREOGTLMGAW-QGZVFWFLSA-N 447.354 4.015 0 50 IIAA O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCN(c2cc(C(F)(F)F)ncn2)CC1 169772381 UIKGXXHJKCJGOR-UHFFFAOYSA-N 434.340 4.249 0 50 IIAA CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N[C@@H]2C[C@H]3C[C@H]2[C@@H]2CCC[C@H]32)cc1 248377398 GNTCUBPCBKLKKX-RACLHMPKSA-N 426.586 4.337 0 50 IIAA O=C(c1cc(-c2ccc3c(c2)CCO3)n[nH]1)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21 253395051 AGZMFWWASXUXNB-VKZLBCMESA-N 444.579 4.047 0 50 IIAA CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCCC3(CCCCC3)CC2)c1 470887395 DFPQZKDPNJOZLO-UHFFFAOYSA-N 447.645 4.114 0 50 IIAA Cn1nc(C(F)F)c2cc(C(=O)N[C@H]3CCCN(Cc4c(F)cccc4F)C3)sc21 472098269 RMEVPDOMAJUMTK-NSHDSACASA-N 440.466 4.245 0 50 IIAA C[C@@H](Cn1ncc2ccccc2c1=O)NC(=O)NC[C@H](Cc1ccccc1)c1ccccc1 480003621 YBGNCZNWGALJDK-RDPSFJRHSA-N 440.547 4.111 0 50 IIAA O=C(OCCCCN1C(=O)c2ccccc2C1=O)c1csc(Cc2ccc(F)cc2)n1 727018607 DSQJOXZNHKJEBP-UHFFFAOYSA-N 438.480 4.106 0 50 IIAA Cc1ncc2c(n1)CC[C@H](NC(=O)c1cc(-c3ccccc3)nc3onc(C4CC4)c13)C2 2325708734 PGEVZHSGLSKVJK-SFHVURJKSA-N 425.492 4.153 0 50 IIAA Cc1nc(-c2cccc(C(F)(F)F)c2)[nH]c1C(=O)OCCCOc1cncc(Cl)n1 2325722024 QLQJGVXCTNEHGQ-UHFFFAOYSA-N 440.809 4.473 0 50 IIAA CCO[C@@H]1C[C@@H](C(=O)O)N(c2ncnc3scc(-c4ccc(Br)cc4)c23)C1 2325851660 FVIAEZUERZNCSC-HIFRSBDPSA-N 448.342 4.189 0 50 IIAA Cc1cc(NC(=O)c2ccccc2Cl)sc1C(=O)N[C@H](Cc1cccs1)C(=O)O 2325876845 CFYDQYURQJJEHZ-OAHLLOKOSA-N 448.953 4.449 0 50 IIAA COc1ccc(-c2cc(C(=O)N3CCOCC3)c3cc(Br)ccc3n2)cc1 648450 BMBQODQWZYKMTB-UHFFFAOYSA-N 427.298 4.145 0 50 IIAA COc1ccc(C(=O)N[C@@H](NC(=S)Nc2ccccc2)C(Cl)(Cl)Cl)cc1 972997 SVWSAUGAMQDCIO-HNNXBMFYSA-N 432.760 4.108 0 50 IIAA C[C@H](NS(=O)(=O)c1ccccc1)C(=O)Nc1cc(Cl)ccc1Oc1ccccc1 1065517 CKBXEIJXYSPAGT-HNNXBMFYSA-N 430.913 4.438 0 50 IIAA CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)CC(C)(C)OC3 1157172 IUUXZDJYUGUTMX-UHFFFAOYSA-N 444.578 4.262 0 50 IIAA COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1 1166586 KAQMDMISTWYMDH-UHFFFAOYSA-N 440.521 4.130 0 50 IIAA COCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 2838617 DNLJNWFWOACLAA-UHFFFAOYSA-N 434.924 4.039 0 50 IIAA CCOC(=O)C1(CCOc2ccccc2)CCN(C(=O)c2c(C)[nH]c(C(C)=O)c2C)CC1 11815079 LYXVXSJGYBMGFG-UHFFFAOYSA-N 440.540 4.089 0 50 IIAA COc1ccccc1NC(=O)[C@H]1CC12CCN(Cc1coc3ccc(C)cc3c1=O)CC2 11975167 PMNIRIMXDXETNM-HXUWFJFHSA-N 432.520 4.351 0 50 IIAA COc1ccc(CN2CCC[C@H](C(=O)c3cccc(OC(C)C)c3)C2)cc1Cn1cncn1 12706291 WHUDRYRLXIKDNU-QFIPXVFZSA-N 448.567 4.217 0 50 IIAA CCc1c(O)nc(SCC(=O)Nc2cccc(Cl)c2C)n(-c2ccccc2)c1=O 15836711 SYUVCBTXMQOSEI-UHFFFAOYSA-N 429.929 4.193 0 50 IIAA CCOc1ccc(CCNC(=S)Nc2sc3c(c2C(=O)OC)CCC3)cc1OCC 19648017 BATCQPLETSTZFH-UHFFFAOYSA-N 448.610 4.350 0 50 IIAA Cc1ccccc1C(=O)N1CCC[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 55153533 ZKPATPJMAWFPHO-OAQYLSRUSA-N 431.502 4.441 0 50 IIAA Fc1ccc([C@@H]2Cn3nnc(-c4nc(-c5cccc(C(F)(F)F)c5)no4)c3CO2)cc1 169758273 BLSJSRJJFUJBGY-INIZCTEOSA-N 431.349 4.425 0 50 IIAA Cc1cc(C)n(-c2ccc(NS(=O)(=O)c3cc(Cl)c(N)c(Cl)c3)cc2F)n1 170640737 BMDTZEIDAGYGOR-UHFFFAOYSA-N 429.304 4.318 0 50 IIAA O=C(Nc1ccc2c(c1)CCC(=O)N2Cc1ccc(Cl)cc1)N[C@H]1CCn2ccnc2C1 429354664 DKECLTFHSLKIAP-FQEVSTJZSA-N 449.942 4.152 0 50 IIAA CN(Cc1ccccc1)[C@@H]1CCN(C(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)C1 742789669 CAPKQUXXCPBUJD-RSXGOPAZSA-N 440.543 4.487 0 50 IIAA O=C(NCc1ccc(Oc2cccc(F)c2)nc1)N[C@H]1COc2c(F)cc(F)cc2C1 812018607 FHAIUTLFBAIIJV-QGZVFWFLSA-N 429.398 4.094 0 50 IIAA CC(C)Oc1c(NC(=O)N[C@H](c2cccc(F)c2F)C(F)(F)F)cccc1C(N)=O 1875264706 LPZDLZGRZAJZKV-MRXNPFEDSA-N 431.361 4.276 0 50 IIAA Cc1cccc(Cn2nc(C)c(NC(=O)[C@H](C)n3cc(Br)c(C)n3)c2C)c1 2785710 ZNYLNZUFFNGANA-INIZCTEOSA-N 430.350 4.324 0 50 IIAA COC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1C 2861351 VZDGPXBYIYRVJM-UHFFFAOYSA-N 437.823 4.020 0 50 IIAA Cc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)COc2ccccc2)cc1 2865719 KPCHBZQHWGQTAN-UHFFFAOYSA-N 442.537 4.072 0 50 IIAA Cc1ccc(CNC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1 3117296 HLLSJCZYOLFOLH-UHFFFAOYSA-N 442.968 4.469 0 50 IIAA COc1ccc(-c2cc(C)cc3c2O[C@H](CNC(=O)c2cccc4ccccc24)C3)nn1 11788244 QMTOCHMGMRWPGG-IBGZPJMESA-N 425.488 4.347 0 50 IIAA O=C(Nc1ccc(N2CCC(NC[C@@H]3COc4ccccc4O3)CC2)cc1)C1CCCC1 12243543 KOPGJKKUALUWEJ-HSZRJFAPSA-N 435.568 4.214 0 50 IIAA COc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3cc(C)c(O)c(C)c3)C2)c(OC)c1 12373313 PULALPZCLBOWLB-HXUWFJFHSA-N 440.584 4.335 0 50 IIAA COc1ccc(-n2cc(CNCCCN3CCOCC3)c(-c3ccccc3Cl)n2)cc1 15074001 XIHHUTKJJGOUBH-UHFFFAOYSA-N 440.975 4.013 0 50 IIAA COc1cc(C(=O)N(Cc2ccccc2C(F)(F)F)C2COC2)ccc1OC(F)F 170597611 TUROLPLRWVKWGV-UHFFFAOYSA-N 431.357 4.357 0 50 IIAA CN(C)c1ccc(C2=NN(C(=O)CCC(=O)O)[C@@H](c3cccc(Br)c3)C2)cc1 170615162 PONBEJXUTVEKLF-LJQANCHMSA-N 444.329 4.058 0 50 IIAA COc1ccc(OC)c(CN2CCN(C(=O)c3nc(-c4ccccc4)oc3C3CC3)CC2)c1 1317965088 GUPXBESPVVFHPX-UHFFFAOYSA-N 447.535 4.194 0 50 IIAA CC(=O)Oc1ccc([C@@]2(C)CC(C)(C)Oc3cc(OC(C)=O)ccc32)c(OC(C)=O)c1 675745 XNHDPJUIDZMLNF-XMMPIXPASA-N 426.465 4.330 0 50 IIAA C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)Nc1cc(Cl)ccc1Oc1ccccc1 1065519 CKBXEIJXYSPAGT-OAHLLOKOSA-N 430.913 4.438 0 50 IIAA COc1ccc(CN2CCC([C@@]3(C)NC(=O)N(Cc4ccsc4)C3=O)CC2)c(C)c1C 11814179 WBJMNMSLMXYBHL-XMMPIXPASA-N 441.597 4.096 0 50 IIAA Cc1c[nH]c(CN(C)C(=O)CC[C@]2(Cc3ccc(-c4ccccc4)cc3)CCC(=O)N2)n1 12151290 NDCMVAMHZXWUDU-SANMLTNESA-N 430.552 4.015 0 50 IIAA COc1ccc(CN2CCOc3ccc([C@@H](O)Cc4ccccc4)cc3C2)c(OC)c1OC 12159193 YPWQQWXOCMNDLC-QHCPKHFHSA-N 449.547 4.383 0 50 IIAA Cc1ccccc1CCN1CCC(CN(C(=O)CCc2cnccn2)C2CCCC2)CC1 12579777 VDGVAJBPZKDPBU-UHFFFAOYSA-N 434.628 4.444 0 50 IIAA O=C(N[C@H]1CCCc2c1cnn2-c1ccc(F)cc1F)c1cccc(Cn2cccn2)c1 12587098 QBIOJMGERZFJAH-NRFANRHFSA-N 433.462 4.203 0 50 IIAA CC(C)c1ccc(CN2CCc3c(c(C(=O)NCc4nccs4)nn3CC3CC3)C2)cc1 14535992 BYSRKMDWGIUFTJ-UHFFFAOYSA-N 449.624 4.361 0 50 IIAA CC(C)OCCCn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1cc(F)cc(F)c1)C3 20600285 DSHXCVUHCIYFAY-GOSISDBHSA-N 447.551 4.198 0 50 IIAA Cc1ccc(-c2cc(C(=O)N3CCC[C@H](NC(=O)c4cc5ccccc5o4)C3)on2)cc1 446621627 CSAPNLXCWOMVDK-IBGZPJMESA-N 429.476 4.431 0 50 IIAA O=C(Cc1cc(F)cc2c1OCOC2)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1 491457792 VQANSCWPBSUFKC-UHFFFAOYSA-N 429.517 4.193 0 50 IIAA Cc1cc(Oc2cc(Cl)ccc2CNC(=O)NC[C@H](C)N2CCOCC2)ccc1F 1875335028 PKDHZGVUJHFNEB-INIZCTEOSA-N 435.927 4.100 0 50 IIAA COc1ccccc1C1=NN(C(=O)CCC(=O)O)[C@@H](c2ccc(Br)cc2)C1 848168 VGHQGRAXFADZFK-QGZVFWFLSA-N 431.286 4.000 0 50 IIAA COc1cc(OC)cc(-c2nnc(SCC(=O)c3ccc(Br)cc3)o2)c1 1066419 KKVZRULTJMPJRB-UHFFFAOYSA-N 435.299 4.491 0 50 IIAA COc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1073312 FQKCUTSZAWQDQH-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA c1ccc(Cn2ncc3c2ncn2nc(CSc4nc5ccccc5s4)nc32)cc1 1125746 VGIXVKWOXJRRKJ-UHFFFAOYSA-N 429.534 4.424 0 50 IIAA O=C(NC[C@H]1CCCO1)c1cc2nc(-c3ccc4ccccc4c3)cc(C(F)(F)F)n2n1 2804523 KSMGSEGVVOZJQB-QGZVFWFLSA-N 440.425 4.477 0 50 IIAA COc1ccc(Cc2nc3ccc(C(=O)NCCc4ccc(OC)c(OC)c4)cc3o2)cc1 8611507 YJYLEECQXFKHOZ-UHFFFAOYSA-N 446.503 4.417 0 50 IIAA biogenic O=C1CC[C@H](N2CCOc3ccc(Cl)cc3C2)CCN1CCOc1ccc(F)cc1 14978294 MNUYCKYKQMSLKH-FQEVSTJZSA-N 432.923 4.134 0 50 IIAA O=C(Oc1cccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1)c1ccc(Br)cc1 17987580 RJIOZXWIVXOWGE-ROUUACIJSA-N 426.266 4.124 0 50 IIAA CCn1c(SCc2cc(=O)n3ccsc3n2)nnc1[C@@H](C)Oc1cccc(Cl)c1 19646745 HRIXKUIWDLJWPV-GFCCVEGCSA-N 447.973 4.453 0 50 IIAA O=C(NCCCO)c1ccc(-c2cccc3c2sc2ccccc23)nc1N1CCOCC1 20995501 CNPZKJQGEKPZQV-UHFFFAOYSA-N 447.560 4.065 0 50 IIAA O=C(OCc1ccccc1)[C@@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 82048556 CVHUWFLTKKZKSQ-DFBJGRDBSA-N 443.499 4.114 0 50 IIAA C[C@H](C[C@@H](O)c1ccc(F)cc1)NC(=O)NCCC(=O)Nc1cc(Cl)cc(Cl)c1 1312779425 HVCONSGRLZLURB-KZULUSFZSA-N 442.318 4.273 0 50 IIAA O=C(O)c1cc2c(s1)CCOC21CCN(C(=O)c2ccc([C@@H]3CCCO3)s2)CC1 1857689718 WAGDCGBVFVJXKQ-AWEZNQCLSA-N 433.551 4.064 0 50 IIAA Cc1ccc([C@H](C)C(=O)N2CCC([S@](C)(=O)=NC(=O)[C@H]3CCC(F)(F)C3)CC2)cc1 2332238604 FEPCRDMURBAMIC-WWYQSKBDSA-N 440.556 4.149 0 50 IIAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H](C)Oc1cc(Cl)ccc1Cl 681617 VIQBAFRQRGWIMA-SNVBAGLBSA-N 428.268 4.203 0 50 IIAA C/C=C(\C)C(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@H]1OC(=O)/C(C)=C/C 777954 PNTWXEIQXBRCPS-CLKGFSLHSA-N 426.465 4.393 0 50 IIAA biogenic,in-vitro COc1ccc(S(=O)(=O)Nc2ccc(C(C)C)cc2)cc1I 1049435 MMYYPWFTGCAFDB-UHFFFAOYSA-N 431.295 4.224 0 50 IIAA CCOC(=O)c1c(NC(=O)CCSc2nnc3ccccn23)sc2c1CCCCC2 1133221 SCHWNUNAWURHKU-UHFFFAOYSA-N 444.582 4.357 0 50 IIAA CCOc1cccc2cc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)c(=O)oc12 1457143 IHHKHNMWFPJJQV-UHFFFAOYSA-N 426.900 4.116 0 50 IIAA COCCN(CC1CCN(Cc2ccccc2OC)CC1)C(=O)c1csc(C(C)C)n1 12315259 MPBFSFQYBVZKIH-UHFFFAOYSA-N 445.629 4.276 0 50 IIAA CC(=O)Nc1cccc(C(=O)N2CCC[C@H](CCC(=O)NCc3ccccc3Cl)C2)c1 12432050 ANHIHCFQXQEBJH-GOSISDBHSA-N 441.959 4.247 0 50 IIAA COc1cccc(NC(=O)CCC2CCN(C(=O)c3ccc(-n4ccnc4)cc3)CC2)c1 12433469 NBFGCVJTOIZROQ-UHFFFAOYSA-N 432.524 4.152 0 50 IIAA Cc1ccc(C(=O)NCc2nnc(SCc3ccncc3)n2Cc2ccccc2)cc1 12726754 DXKSJOJSBUDIGF-UHFFFAOYSA-N 429.549 4.252 0 50 IIAA COc1ccc(C(=O)N2CCC[C@@H](CNC(=O)C3(c4ccc(Cl)cc4)CC3)C2)cc1F 14974752 NPPXAGPADNIGMU-INIZCTEOSA-N 444.934 4.188 0 50 IIAA Cc1ccc(C(=O)N2CCC(Oc3ccc(CN(C)Cc4cnn(C)c4)cc3)CC2)s1 15070684 WVPQXBDZQUVLDM-UHFFFAOYSA-N 438.597 4.106 0 50 IIAA COc1ccccc1NC(=O)c1c(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)sc(C)c1C 17097000 KUHQBCNOTVNTAD-LSDHHAIUSA-N 430.526 4.455 0 50 IIAA CSc1ccc(-c2nc(CN3CCN(Cc4ccc(F)cc4)C(=O)C3)c(C)o2)cc1 55074693 KQVVBSXNCMDKRT-UHFFFAOYSA-N 425.529 4.355 0 50 IIAA O=C(COc1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1)c1ccc(Br)cc1 100838671 QYDHLFSULMPJBS-RTBURBONSA-N 442.309 4.390 0 50 IIAA CC(C)N1CCC(N2CCN(Cc3ccc(-c4ccc(Cl)cc4)o3)C[C@H]2CCO)CC1 104322123 MDPMYGUAEAFIOS-HSZRJFAPSA-N 446.035 4.341 0 50 IIAA COc1cccc([C@@H]2Cn3nnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)c3CO2)c1 169758465 YKNNGENBEADYOY-KRWDZBQOSA-N 443.385 4.294 0 50 IIAA CCC(CC)(C(=O)NC[C@H]1CCN(c2cccc(OC)c2)C1)c1ccc(OC)c(OC)c1 170595137 CDCUWOGDIBEPTL-LJQANCHMSA-N 440.584 4.413 0 50 IIAA COC(=O)[C@H]1CN(C(=O)Cc2csc(-c3ccccc3)n2)C[C@@H]1c1ccc(F)cc1F 170595301 VGYHVCKNTXIVBX-MOPGFXCFSA-N 442.487 4.046 0 50 IIAA Cc1noc2c1-c1ccc(-c3cnn(C)c3)cc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O 205962509 QFLGNZXBWIQDLQ-FQEVSTJZSA-N 445.910 4.471 0 50 IIAA O=C(CC[C@H]1N=C(O)N(c2ccccc2)C1=O)NCC[C@@H](c1ccc(F)cc1)c1ccco1 252498006 QTTHKOMTQWWRDZ-LEWJYISDSA-N 449.482 4.167 0 50 IIAA C[C@H](c1ccccc1)[C@H](NC(=O)N[C@@H]1CCC[C@H]1c1ccc(C(F)(F)F)cc1)C(N)=O 489857877 LTRXNZQCUXDDKX-YGBSJELFSA-N 433.474 4.298 0 50 IIAA c1ccc2nc(N3CCOCC3)c(CN3CCC4(CC3)OCCc3sccc34)cc2c1 2356145037 YDYVGLOUSANJLL-UHFFFAOYSA-N 435.593 4.197 0 50 IIAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(F)c3)nnc2-c2cnccn2)cc1 1057958 CGPCGASBSZEVEY-UHFFFAOYSA-N 438.463 4.042 0 50 IIAA COc1ccc(NC(=O)Nc2cnn(Cc3ccc(Br)cc3)c2)c(OC)c1 1120541 NSNAEFWPHHDIAU-UHFFFAOYSA-N 431.290 4.355 0 50 IIAA CC(C)c1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2)cc1 1196509 DQPOIHIHZNASFX-UHFFFAOYSA-N 429.567 4.436 0 50 IIAA CCCCCCC(=O)N[C@H](NC(=S)Nc1cccc(O)c1)C(Cl)(Cl)Cl 2678307 GEHHZQXKWFKYOG-CQSZACIVSA-N 426.797 4.462 0 50 IIAA CCc1ccccc1N(CC(=O)NCCC1=CCCCC1)S(=O)(=O)c1ccccc1 2813270 HUNBTGUZEKXYIO-UHFFFAOYSA-N 426.582 4.451 0 50 IIAA O=C(CCc1ccc2c(c1)OCO2)N1CCC[C@@H](c2[nH]ncc2-c2ccc(F)c(F)c2)C1 11789728 WXNBGKXQVUAESI-QGZVFWFLSA-N 439.462 4.422 0 50 IIAA Cc1cc(C(=O)N2CCC[C@@H](CCC(=O)Nc3ccc(C(F)(F)F)cc3)C2)nc(C)n1 11873432 SGVXDMHEBPCUFN-INIZCTEOSA-N 434.462 4.383 0 50 IIAA CN1CCC(N(C)C(=O)CC[C@H]2CCCN(Cc3ccc(C(F)(F)F)cc3)C2)CC1 12000987 XBNUDTPCTRPKBK-GOSISDBHSA-N 425.539 4.250 0 50 IIAA COc1ccc(CNCc2ccc(C)cc2)cc1OC[C@H](O)CN1CCCCCCC1 12053536 OOYHVGCWWIIXGE-XMMPIXPASA-N 426.601 4.299 0 50 IIAA O=C(c1cccc2ccccc12)[C@H]1CCCN(C(=O)c2ccc(N3CCOCC3)cc2)C1 12304242 UVRDFPNIKUCVMH-QFIPXVFZSA-N 428.532 4.412 0 50 IIAA O=C(Cn1c(=O)oc2ccccc21)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1F 12757923 QOJFDVNERPFTAH-RUZDIDTESA-N 441.462 4.389 0 50 IIAA Cc1sc(NC(=O)COc2ccc3c(c2)CCC3)c(C(=O)NCc2cccnc2)c1C 16400402 OXSNNVUQZIDQHJ-UHFFFAOYSA-N 435.549 4.196 0 50 IIAA COc1ccc(CN2CCC[C@H](N3CCN(c4cccc(Cl)c4)CC3)C2)cc1OC 19741335 NUMATXIUOIFOMT-QFIPXVFZSA-N 429.992 4.144 0 50 IIAA COc1ccc(C(=O)[C@@H]2CCCN(Cc3ccc4c(NC(C)=O)cccc4n3)C2)cc1OC 20117803 PVMAPOCKCHKYBN-LJQANCHMSA-N 447.535 4.305 0 50 IIAA O=C1N[C@@]2(Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)S/C1=C/c1cccnc1 207723304 YTXYVYAVOMNEFO-SFYNWMPBSA-N 426.501 4.141 0 50 IIAA COc1cccc([C@H](O)CNC(=O)[C@H]2CCCC[C@H]2c2nc3cc(Cl)ccc3[nH]2)c1 252511563 HZAGFLZZQOKFIY-LVCYWYKZSA-N 427.932 4.349 0 50 IIAA Cc1sc(NC(=O)c2cc(C(N)=O)n(-c3ccccc3)n2)nc1-c1ccc2c(c1)CCC2 464086014 GIFAZOAWDLNCHS-UHFFFAOYSA-N 443.532 4.144 0 50 IIAA Cc1cccc(N2CCN(C(=O)c3sc4ccccc4c3C[S@](C)=O)C[C@H]2C)c1 1875253768 HJBGVJULPAVQAW-JWRCQZCYSA-N 426.607 4.439 0 50 IIAA Cc1cnc(F)c(C(=O)NCC2(C)CCN(C(=O)c3ccncc3-c3ccccc3)CC2)c1 1875383342 PVTKSZMMABUXGJ-UHFFFAOYSA-N 446.526 4.263 0 50 IIAA C[C@H]1CCCCN1C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3 944652 PJWRMWAWHKEMFG-HNNXBMFYSA-N 439.606 4.429 0 50 IIAA CN(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)c1cc(Cl)ccc1Cl 1143538 RTLOQQWNTVIHQS-UHFFFAOYSA-N 441.258 4.271 0 50 IIAA COc1cc(/C=C/[C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)ccc1O 11661093 HKRMMUABYFIYMS-VDWXUZIHSA-N 438.955 4.333 0 50 IIAA CCOc1ccc2nc(N3CCC(C(=O)NCCc4ccc(F)cc4)CC3)nc(C)c2c1 12128717 WIXNSFHBBWBBKE-UHFFFAOYSA-N 436.531 4.051 0 50 IIAA COCCN(CC1CCN(Cc2ccccc2OC)CC1)C(=O)c1ccc(F)cc1Cl 12202490 VYAHXKOTKUTBEB-UHFFFAOYSA-N 448.966 4.489 0 50 IIAA CC(C)Cn1nc(C(=O)N2CCCC2)c2c1CC[C@H](NCc1cc(-c3ccccc3)on1)C2 14540194 JCUHCXCUVYILJH-FQEVSTJZSA-N 447.583 4.077 0 50 IIAA CSCCNC(=O)c1sc2ncnc(NCCc3c[nH]c4ccccc34)c2c1C 14888250 CBIFAHJAZYIQEY-UHFFFAOYSA-N 425.583 4.228 0 50 IIAA CCOC(=O)N1CCC(N2CCC[C@H](C(=O)Nc3ccc(-c4ccco4)cc3)C2)CC1 14954317 FNTBBUVXBBQAOG-IBGZPJMESA-N 425.529 4.218 0 50 IIAA COc1cccc(C(=O)N2CCN(Cc3nc(-c4ccccc4Cl)oc3C)CC2)c1 15063350 LPSFMIPVQWSGHJ-UHFFFAOYSA-N 425.916 4.270 0 50 IIAA COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(Cc1cccc3nonc13)CC2 20778584 TUVUJANJJLOQQY-UHFFFAOYSA-N 442.519 4.361 0 50 IIAA CCC(=O)OC1(c2ccccc2)CCN(CC[C@@H]2CN(Cc3ccccc3)C(=O)O2)CC1 71769271 ORNVVZWQMWJHLG-HSZRJFAPSA-N 436.552 4.342 0 50 IIAA COc1ccc(N2C(=O)C[C@H](Sc3nc4c(c(-c5ccccc5)n3)CCCC4)C2=O)cc1 101091070 SVNXTYQTXYQNSG-NRFANRHFSA-N 445.544 4.455 0 50 IIAA Cc1nc2cc(NC(=O)c3ccc(Nc4ncccn4)cc3)ccc2n1CCCN(C)C 170625161 MWTNKICUERAMCN-UHFFFAOYSA-N 429.528 4.082 0 50 IIAA Cc1ccc(Cl)cc1NC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239274846 ASYHFXGDDMMZAR-DENZWWEZSA-N 432.907 4.458 0 50 IIAA COc1cccc(Cn2[nH]c(C)c3c(NC(=O)CCc4cncc5ccccc45)nnc2-3)c1 462994704 QJXGRFQGLHIOSQ-UHFFFAOYSA-N 440.507 4.196 0 50 IIAA Cn1ccnc1[C@H](NC(=O)NC[C@@H](O)c1ccc(-c2ccccc2)cc1)c1ccccc1F 768182358 SASHLSLNTRQIQC-DNQXCXABSA-N 444.510 4.348 0 50 IIAA C[C@@]1(c2ccc(C(F)(F)F)cc2)CCCN1C(=O)[C@H]1CCCN(C(=O)c2ccncc2)C1 1438538207 IWVFNZQJELZKNH-MBSDFSHPSA-N 445.485 4.490 0 50 IIAA CCN(Cc1noc(C2CC2)n1)C(=O)c1ccc(OC)c(Oc2cc(F)cc(CN)c2)c1 1857690110 AILFOHMJOLIETB-UHFFFAOYSA-N 440.475 4.008 0 50 IIAA CC(C)c1cc(C(=O)N2CCCOc3cccc(c3)CC[C@@H]3CCCCN3C(=O)C2)no1 1857700591 XAXWWAFUMUIRKH-FQEVSTJZSA-N 439.556 4.037 0 50 IIAA O=C(NC[C@H]1CCC2(CCCCC2)O1)c1cc(C2CC2)nc2c1cnn2Cc1ccncc1 1875262630 VGNKKJMWPAVEPZ-HXUWFJFHSA-N 445.567 4.364 0 50 IIAA O=C(NCC[C@@H]1C[C@H]2CC[C@H]1C2)C(=O)Nc1ccc(-c2n[nH]c(-c3ccccc3)n2)cc1 1875352566 LPAYHYQFTIOFFB-FFZOFVMBSA-N 429.524 4.020 0 50 IIAA CC[C@@H]1CN(c2cc(C(=O)NCCc3ccc4occc4c3)c(Cl)cn2)CCCO1 1875361361 XQDZOMCKEVSJSG-GOSISDBHSA-N 427.932 4.459 0 50 IIAA COC(=O)C1=CN(C23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccc(F)cc1 4143615 WFXRHPFZAVJRCQ-UHFFFAOYSA-N 425.500 4.308 0 50 IIAA COc1ccc(CNC(=O)c2c3c(nc4ccccc24)C(=O)N(C2CCCCC2)C3)cc1 8603780 WDODSQREQANWTL-UHFFFAOYSA-N 429.520 4.462 0 50 IIAA C[C@@H](Cc1cccs1)NC1CCN(c2ccc(C(=O)NCc3cccnc3)cc2)CC1 11785383 DFIRYTQJTGVHRW-IBGZPJMESA-N 434.609 4.263 0 50 IIAA COCCNC(=O)c1ccc(OC2CCN([C@H](C)CC(C)(C)SC)CC2)c(Cl)c1 12075157 KHMHBTGYEXKXRJ-MRXNPFEDSA-N 443.053 4.480 0 50 IIAA O=C(NCCCC1CCCC1)c1ccccc1OC1CCN(C(=O)c2cccnc2)CC1 12090019 PYYNOKHQZORXKY-UHFFFAOYSA-N 435.568 4.465 0 50 IIAA Cc1cc(C)nc(N2CCN(c3cc(C)nc4c(-c5ccccc5Cl)c(C)nn34)CC2)n1 13608468 TYWHMKBWJQQSDG-UHFFFAOYSA-N 447.974 4.400 0 50 IIAA CC(C)CCN1CCC2(CC1)C(=O)N(CCCc1cccnc1)C(=O)N2Cc1ccccc1 14541929 SFCAFGGQCQXYHH-UHFFFAOYSA-N 448.611 4.359 0 50 IIAA CCCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@]12C(=O)N(CC)c1ccccc12 16448181 JFEWEUIIXUKGGM-XMMPIXPASA-N 436.895 4.312 0 50 IIAA COc1cccc(C(=O)N2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)c1OC 19823822 LBLIWINHBNQTFL-UHFFFAOYSA-N 432.520 4.454 0 50 IIAA CCCc1cc(=O)n(CC(=O)Nc2cc(OC)cc(OC)c2)c(-c2ccc(Cl)cc2)n1 169757563 VHPOGKQDKMVNQU-UHFFFAOYSA-N 441.915 4.172 0 50 IIAA COc1cccc(C2=NN(S(C)(=O)=O)[C@@H](c3cc4cccc(OC)c4nc3Cl)C2)c1 170612507 HBFOMJSNUGDPHE-GOSISDBHSA-N 445.928 4.016 0 50 IIAA C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(F)F 478654753 AKZCWPKCPFJQPU-JEBQAFNWSA-N 430.417 4.173 0 50 IIAA O=C1CCCc2cc(NC(=O)N3CCO[C@H](c4ccc(Br)cc4)C3)ccc2N1 491468039 MYUPECCSJHTGPI-IBGZPJMESA-N 444.329 4.329 0 50 IIAA O=C1OCCN1c1cccc2c1CCN(Cc1cc3c(c(-c4cncc(F)c4)c1)OCO3)C2 1875267054 AHBGUJGMSIUXTD-UHFFFAOYSA-N 447.466 4.131 0 50 IIAA CC(C)(C)c1ccc(Oc2ccc(C(=O)NS(=O)(=O)Cc3ccon3)cc2F)cc1 1875343022 CRCLERWPDZNCII-UHFFFAOYSA-N 432.473 4.163 0 50 IIAA Cc1nc(CN2Cc3ccc(Cl)cc3[C@@H](C(=O)Nc3cncc4ccccc34)C2)n[nH]1 2325821093 BIWPJTCDWZBOFO-FQEVSTJZSA-N 432.915 4.053 0 50 IIAA COC(=O)[C@@H](c1cccs1)N(C)C(=O)c1cc(C)n(-c2cccc(C(F)(F)F)c2)n1 2325895225 GAEXMBHXPQOMRH-QGZVFWFLSA-N 437.443 4.247 0 50 IIAA Cc1ccc(S(=O)(=O)c2nc(SCC(=O)N3CCCCC3)sc2Cl)cc1 1121082 YBWQJFJNZWMFSC-UHFFFAOYSA-N 431.004 4.042 0 50 IIAA CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(OC)c3OC)N2C1=O 2496354 HONZJKPUWITUTD-KNQAVFIVSA-N 433.508 4.264 0 50 IIAA COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(Cl)c3Cl)C2)cc1 2887258 JPVZKLVPWVMGDU-CYBMUJFWSA-N 443.352 4.041 0 50 IIAA O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 4858227 QCYVVAOMXVJINR-UHFFFAOYSA-N 426.582 4.247 0 50 IIAA CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)c1ccc(Cl)cc1 8450216 HHADJSJCILAPTQ-XBESXDPPSA-N 431.960 4.423 0 50 IIAA O[C@H](CCc1ccccc1)c1ccc2c(c1)CN(Cc1cccn1-c1ncccn1)CCO2 12281011 NCSZNABBEXCEJX-RUZDIDTESA-N 440.547 4.328 0 50 IIAA Cc1ccc(C[C@@]2(CCC(=O)N3CCC[C@@H](OCc4ccccc4)C3)CCC(=O)N2)cc1 15008462 BNMCJNZLKHHSDW-SQHAQQRYSA-N 434.580 4.174 0 50 IIAA O=S(=O)(c1ccc(NC(=S)Nc2cccc(F)c2)cc1)N1CCc2ccccc21 20533718 RCLLGJISGIDTDC-UHFFFAOYSA-N 427.526 4.386 0 50 IIAA CC[C@H](C(=O)c1ccccc1)[C@@H]1c2cc(Br)ccc2OC(=O)[C@H]1C(=O)OC 239338718 LBDNUGYUWMXUKV-BMGDILEWSA-N 431.282 4.150 0 50 IIAA CS[C@@H]1CN([C@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C[C@H]1N1CCCC1 252512285 OUWAVVYBOMYYLB-CSMYWGQOSA-N 435.943 4.197 0 50 IIAA C[C@H](CNC(=O)c1cc(-c2cccnc2)nc2nc(N3CCCC3)sc12)c1ccncc1 1875263282 VOJDLXYUCGAYDA-MRXNPFEDSA-N 444.564 4.282 0 50 IIAA C[C@@H](NC(=O)CCCCCCCn1cc(C[C@H](C(=O)O)C2CC2)nn1)c1ccc(F)cc1 1875355418 JYVVTFDWIDQWBL-VGSWGCGISA-N 444.551 4.289 0 50 IIAA Cc1ccccc1CNC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1 634379 VMUVWBNVRGICPT-UHFFFAOYSA-N 442.968 4.469 0 50 IIAA COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CC(=O)N2c2ccc(C(=O)O)cc2)cc1 716663 SVSLGDPKEWSYGI-XMMPIXPASA-N 433.460 4.089 0 50 IIAA biogenic C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)c1ccccc1 1126793 HFZIQOPWZGHVKH-CQSZACIVSA-N 441.380 4.272 0 50 IIAA COc1ccc(C(=O)N(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 1177281 VBNMTFHLEDVVPZ-UHFFFAOYSA-N 425.506 4.356 0 50 IIAA COc1ccc2c(c1)C1=NN(C(C)=O)[C@H](c3cccc(I)c3)[C@H]1CC2 1189152 HNYAYDDFAAGTEE-FXAWDEMLSA-N 446.288 4.170 0 50 IIAA CCN(CC)S(=O)(=O)c1ccc(-c2csc(Nc3ccc4c(c3)OCO4)n2)cc1 1194585 GYRPHQMSPUTYDJ-UHFFFAOYSA-N 431.539 4.313 0 50 IIAA CC(=O)c1ccc(NC(=O)Nc2sc(NS(=O)(=O)c3ccc(C)cc3)nc2C)cc1 2829269 XCNHQNVGTPBXGO-UHFFFAOYSA-N 444.538 4.407 0 50 IIAA COc1ccc(NC(=O)c2c(NC(=O)CN3CCC[C@@H](C)C3)sc3c2CCC3)cc1 4845072 PIYLOOYQYCNIPQ-OAHLLOKOSA-N 427.570 4.168 0 50 IIAA CC1CCN(C(=O)Cn2c(SCC(=O)Nc3ccc(F)cc3)nc3ccccc32)CC1 8608992 IBFPHKNXJZLDBC-UHFFFAOYSA-N 440.544 4.165 0 50 IIAA CSc1ccc(C[C@@]2(CCC(=O)NCCc3c[nH]c4ccccc34)CCC(=O)N2)cc1 11976323 WESROKSBXHEEAJ-RUZDIDTESA-N 435.593 4.220 0 50 IIAA Cc1nc(N2CCC[C@@H]2C(=O)N(C)Cc2nc3c(s2)CCCC3)nc2ccc(F)cc12 12190366 WSGSYZPYOMXRSP-LJQANCHMSA-N 439.560 4.040 0 50 IIAA COc1ccc(CCN2CCC[C@H](CN(C)Cc3nccn3-c3ccc(OC)cc3)C2)cc1 12305550 MSXOGDVODIPYEA-HSZRJFAPSA-N 448.611 4.276 0 50 IIAA CCCCN(C)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2cccs2)C3=O)C1 14976738 GUUUDNRFTNVWPT-QGZVFWFLSA-N 439.581 4.019 0 50 IIAA CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1 16052807 HOCBJBNQIQQQGT-LJQANCHMSA-N 431.544 4.264 0 50 IIAA in-vivo COc1ccc(CCN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1OC 18272292 INEYVMRLZRZHBP-TXFWVUOCSA-N 439.511 4.139 0 50 IIAA COc1ccccc1[C@H](NC(=O)OC(C)(C)C)c1noc([C@@H](c2ccccc2)N(C)C)n1 225631341 SIYCBEFRTULGTL-VQTJNVASSA-N 438.528 4.343 0 50 IIAA CCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)c(Cl)cc12 238882037 BXLNVDYRMWRFQD-KKUMJFAQSA-N 449.931 4.173 0 50 IIAA biogenic C=CC(=O)NCCNC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(OC)cc1)CCC2 731883660 UBTRZRXTZGHKLE-ZPHPHTNESA-N 441.531 4.152 0 50 IIAA CCOc1cc(C)c(S(=O)(=O)Nc2ccc(I)cc2)cc1C 1776004151 LFTALPNAMBBRCQ-UHFFFAOYSA-N 431.295 4.108 0 50 IIAA Cc1nn(-c2ccc(F)cc2)c2n[nH]c(NC(=O)c3ccccc3OCc3cscn3)c12 1875260076 KMUBVDLCZGSMMN-UHFFFAOYSA-N 448.483 4.484 0 50 IIAA COc1ccc(OC)c(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)c1 935793 DQMZKHYTCGJSMC-UHFFFAOYSA-N 431.444 4.495 0 50 IIAA biogenic COc1ccc(Cl)c(S(=O)(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)c1 936476 RCROGWXEORZNSL-UHFFFAOYSA-N 435.760 4.166 0 50 IIAA CC[C@@]1(C)Cc2c(sc3c2c(=O)n(C)c2nnc(SCCc4ccccc4)n32)CO1 986185 XJNQOXPPJPGDRX-QFIPXVFZSA-N 440.594 4.219 0 50 IIAA CCOc1ccccc1N(CC(=O)N[C@@H](C)c1ccccc1)S(=O)(=O)c1ccccc1 6631374 RGMCFDRGMHGDLW-IBGZPJMESA-N 438.549 4.158 0 50 IIAA O=C(Cc1cccs1)N1CC[C@H]2[C@H](CCCN2C(=O)/C=C/c2cc(F)ccc2F)C1 11813183 AFXKAICGKVDFCB-CGWZYXLISA-N 430.520 4.122 0 50 IIAA CCCCN(C)[C@H]1CCc2c(sc3ncn(CCc4cccc(OC)c4)c(=O)c23)C1 11909382 RHGGYSAGVZFSHB-SFHVURJKSA-N 425.598 4.299 0 50 IIAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)c2snnc2C)CC1 12449042 ZSOZZCHKHNDJKZ-UHFFFAOYSA-N 435.597 4.105 0 50 IIAA O=C1N[C@@H](CC(=O)N2CCC(n3c(C4CCC4)nc4cc(F)ccc43)CC2)c2ccccc21 14997143 HRWNHIUYHJUCMI-NRFANRHFSA-N 446.526 4.481 0 50 IIAA O=C(c1c[nH]c2ccccc12)[C@@H](O)[C@H](c1cccs1)N1CCN(c2ccccc2)CC1 15017683 JYSZSQQCXBFFHG-ZCYQVOJMSA-N 431.561 4.337 0 50 IIAA Cc1nc(N2CCN(c3ccccn3)CC2)nc2c1C(=O)C[C@H](c1cccc(Cl)c1)C2 20102255 JSIQESDJMAHIRA-GOSISDBHSA-N 433.943 4.073 0 50 IIAA CC[C@@H](C)Oc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 20233565 RZTGKFNIZAGTJJ-CYBMUJFWSA-N 428.558 4.105 0 50 IIAA CCS(=O)(=O)c1ncc(CN2CC[C@@H](c3ccccc3F)C2)n1CCc1ccccc1 20869636 QBIFAYNMXASNON-HXUWFJFHSA-N 441.572 4.048 0 50 IIAA CC(C)c1csc(CN2CCC[C@H](CNS(=O)(=O)c3cccc4cccnc34)C2)n1 55042041 NCWZROWUNGEFEH-QGZVFWFLSA-N 444.626 4.005 0 50 IIAA O=C(COc1ccc(Cl)cc1)N1CCC(O)(c2cccc(OC(F)(F)F)c2)CC1 170618640 AAQFANJHIPHSKQ-UHFFFAOYSA-N 429.822 4.128 0 50 IIAA CCOc1ccc([C@@H]2C[C@H]2C(=O)NC[C@H](c2ccc(Cl)cc2)N2CCOCC2)cc1 1775964919 LKUHPNJFAPVZQM-YTFSRNRJSA-N 428.960 4.032 0 50 IIAA CCc1ccc(-c2csc(NC(=O)[C@H](C)N[C@@H](C)C3CCN(C(=O)OC)CC3)n2)cc1 1875263015 ZBMQRVDPHQHCMK-HOTGVXAUSA-N 444.601 4.156 0 50 IIAA CCCOc1cccc(C(=O)N2CCC3(CC2)CC(NC(=O)c2cc(Cl)cn2C)C3)c1 1875325790 DHFRUIRAXMTWMQ-UHFFFAOYSA-N 443.975 4.282 0 50 IIAA O=C(C[C@]1(O)C(=O)N(CCOc2ccccc2)c2ccccc21)c1ccc2c(c1)CCCC2 1124159 AHIRVWPYFZFOCW-MUUNZHRXSA-N 441.527 4.452 0 50 IIAA CCOc1cccc(-c2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)c1 2764426 JOOBOFAVKDCRNJ-UHFFFAOYSA-N 447.516 4.200 0 50 IIAA CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3cccc(F)c3)cc2)C1=O 8396025 HKURMGCKKRBEBK-BXUJETTOSA-N 429.469 4.393 0 50 IIAA OC1(c2cccnc2)CCN(Cc2ccc3c(c2)CN(Cc2ccsc2)CCO3)CC1 11790387 HALJMYBMMMXYCR-UHFFFAOYSA-N 435.593 4.021 0 50 IIAA O=C(c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1)N1CC[C@H](c2ccccc2F)C1 11816869 FPXNISHDZAFLMA-FQEVSTJZSA-N 436.527 4.235 0 50 IIAA COc1ccccc1-c1cc(C(=O)N(C)[C@@H]2CCCN(CCCc3ccccc3)C2)[nH]n1 11819275 GCZVFIPZEJTYAZ-OAQYLSRUSA-N 432.568 4.255 0 50 IIAA Cc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@H]5CCCO5)cc4c3)CC2)cc1 11909667 NILYSIPVGSVCPL-HSZRJFAPSA-N 448.563 4.134 0 50 IIAA Cc1ccccc1[C@H]1CCCN(C(=O)CC[C@@]2(Cc3ccc4c(c3)OCO4)CCC(=O)N2)C1 12034526 BBPVKEMEMYRUQT-KDYSTLNUSA-N 448.563 4.101 0 50 IIAA O=C(CCOc1ccccc1)N1CC[C@H]2[C@H](CCCN2C(=O)/C=C/c2ccc(F)cc2)C1 12279060 SQMIGSLJTDXUEI-CTNBLBAUSA-N 436.527 4.148 0 50 IIAA COc1ncccc1C(=O)N1CCC[C@H](C(=O)Nc2cccc(-c3ccc(F)cc3)c2)C1 12315068 XLJYTRYBYIPCFE-IBGZPJMESA-N 433.483 4.387 0 50 IIAA Cc1ccc(C[C@]2(CCC(=O)N3CCC[C@H](C(=O)c4ccccc4)C3)CCC(=O)N2)cc1 14980220 OMLOJMWEKBAPSP-WNCULLNHSA-N 432.564 4.088 0 50 IIAA CC(C)=CCOC(=O)C/C=C(/C(=O)O)c1csc(NC(=O)OCc2ccccc2)n1 21297472 QSJNRPJXKFDFPH-LZYBPNLTSA-N 430.482 4.259 0 50 IIAA COc1ccc(NC(=O)CS[C@H]2CC(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)cc1 100280423 OMIDUKLJYKPMRG-INIZCTEOSA-N 439.320 4.006 0 50 IIAA CCOC(=O)[C@H]1CCN(C(=O)[C@H](C)Oc2ccc(Br)cc2)c2ccccc21 170602922 XPXLXJJIRJJHFJ-KSSFIOAISA-N 432.314 4.300 0 50 IIAA CCC(=O)c1cccc(S(=O)(=O)Nc2nc3cc(Br)ccc3n2CC)c1 225533702 SZPJRCIUKDNDSL-UHFFFAOYSA-N 436.331 4.212 0 50 IIAA Cc1nc(SC(F)(F)F)sc1CC(=O)N(C)Cc1cnn(-c2ccccc2)c1 253422931 KZLJOSBURKFXKN-UHFFFAOYSA-N 426.489 4.450 0 50 IIAA CS(=O)(=O)Nc1ccccc1C1=NN(C(=O)C2CCCCC2)[C@H](c2cccc(F)c2)C1 253433135 SONLPHLDNHTJOP-QFIPXVFZSA-N 443.544 4.455 0 50 IIAA COc1cccc2c1ccn2CCC(=O)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21 257198473 ACPVXEYCFGHXGP-XMVJUMSVSA-N 433.596 4.462 0 50 IIAA biogenic CCOc1cc(-c2noc(-c3cc4n(n3)C[C@@H](c3ccc(OC)cc3)OC4)n2)ccc1OC 263616920 LEXYRQOALDLNDN-QFIPXVFZSA-N 448.479 4.288 0 50 IIAA Cc1noc(C)c1-c1cs/c(=N\c2ccc3c(c2)OCO3)n1[C@@H](C)CO[C@@H]1CCOC1 1875262028 YXLAOHLDLFWSPD-BNUDWUKDSA-N 443.525 4.149 0 50 IIAA CC(C)C[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)N1CC[C@@H]1CC1CC1 1875354524 HHBAKQKBMLFWET-PBHICJAKSA-N 433.401 4.087 0 50 IIAA COC(=O)[C@@H](CNC(=O)c1ccc(Oc2ccc(C(C)C)cc2)nc1)Cc1ccncc1 2325735941 DBNRPMPOKWJEHE-OAQYLSRUSA-N 433.508 4.154 0 50 IIAA Cn1c(=O)[nH]c(=O)c2c1nc(SCc1ccc(Cl)cc1)n2Cc1ccc(Cl)cc1 627140 HZDWRAZHSVANJR-UHFFFAOYSA-N 447.347 4.071 0 50 IIAA COc1ccc([C@H]2CC(c3nc4ccccc4[nH]3)=NN2C(=O)CCN2CCCCC2)cc1 1053085 KFMNFPPUAMVWSU-HSZRJFAPSA-N 431.540 4.125 0 50 IIAA O=C(COc1ccc(Br)cc1Cl)N1CCN(c2cccc(Cl)c2)CC1 1112193 BDBDQIHXAHTCCR-UHFFFAOYSA-N 444.156 4.484 0 50 IIAA Cc1ccc(C(=O)[C@H](OC(=O)CN2C(=O)c3ccccc3C2=O)c2ccccc2)cc1C 1120686 IGEMPSKFBRPKKI-XMMPIXPASA-N 427.456 4.067 0 50 IIAA aggregator Cc1ccc(NC(=O)CSc2nnc(NC(=O)CCc3ccccc3)s2)c(C)c1 9108805 WRMZFRYPWKZHQO-UHFFFAOYSA-N 426.567 4.457 0 50 IIAA CN(Cc1cc(-c2ccccc2)no1)C(=O)c1coc(CN2CCc3ccccc3C2)n1 11661436 IPJHSEDPIMFDFN-UHFFFAOYSA-N 428.492 4.160 0 50 IIAA CC(C)N(C[C@@H]1CCC(=O)N1)C(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1 11813350 CAWMYVAQUZRTOE-SFHVURJKSA-N 425.916 4.201 0 50 IIAA COc1ccc(CC(=O)NC[C@H]2Cc3cc(Cl)cc(-c4ccncc4)c3O2)cc1OC 12456480 UUCMMECZLYAXKB-LJQANCHMSA-N 438.911 4.082 0 50 IIAA O=C(CC[C@@H]1CCCN(Cc2ccccc2Cl)C1)N1CCN(c2ccccn2)CC1 19110759 FWAIJFONBIQHCY-FQEVSTJZSA-N 426.992 4.076 0 50 IIAA CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)CC2)cc1 19646570 QRRHKCXJXMGNTG-UHFFFAOYSA-N 447.771 4.360 0 50 IIAA OCCOCCOCCOCCOC(c1ccccc1)(c1ccccc1)c1ccccc1 34661855 NVNUQXMSFVIKJG-UHFFFAOYSA-N 436.548 4.037 0 50 IIAA in-vitro COc1cc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc(OC)c1 44320320 HWHGHGFWIGKMJY-DEOSSOPVSA-N 447.487 4.238 0 50 IIAA O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)c(Cl)c1)N1CCCN1[C@H]2c1ccc(Cl)cc1 138558716 KAKFADBDXSIQQW-OKZBNKHCSA-N 436.726 4.182 0 50 IIAA CN(C)Cc1ccc(NC(=O)Cc2ccn(-c3ccc(F)cc3)n2)cc1Br 170604614 PHZGLSVBLDLGLE-UHFFFAOYSA-N 431.309 4.017 0 50 IIAA CCOc1ccc([C@@H]2C[C@@H]2C(=O)NC[C@H](c2ccc(Cl)cc2)N2CCOCC2)cc1 1775964917 LKUHPNJFAPVZQM-RJGXRXQPSA-N 428.960 4.032 0 50 IIAA O=C(O)c1n[nH]c2ccc(C(=O)N3CCc4cc(OCc5ccc(F)cc5)ccc4C3)cc12 1875302083 ZFHVMBSMRUIMQT-UHFFFAOYSA-N 445.450 4.178 0 50 IIAA COc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)c(Cl)c2)cc1OC 1188191 ZQXYJJRADGHIFS-IBGZPJMESA-N 431.945 4.097 0 50 IIAA O=C(Cn1ncc2c3ccccc3n(Cc3cccc(Cl)c3)c2c1=O)N1CCCCC1 8610918 QBDNKDZDJPVOJY-UHFFFAOYSA-N 434.927 4.065 0 50 IIAA CCC(=O)Nc1cc(C(=O)NCCc2ccco2)c2c(c1)nc(Cc1ccccc1)n2C 11789511 ODSCFFMSIHKEEF-UHFFFAOYSA-N 430.508 4.078 0 50 IIAA O=C(Cc1ccc(N2CCC(NCc3cccc(F)c3)CC2)cc1)NCc1ccccc1 12155392 UDQUJHYEEPCOLH-UHFFFAOYSA-N 431.555 4.443 0 50 IIAA Cc1c(C(=O)NC[C@@H]2OCCc3ccccc32)sc2ncnc(NCc3ccccn3)c12 12190968 XDCGUQSQRNFYOG-IBGZPJMESA-N 445.548 4.051 0 50 IIAA Cc1ccc(CN2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)N2CCOCC2)c(C)c1 12200833 YWXKLMBUCKJQMC-PKTZIBPZSA-N 428.573 4.037 0 50 IIAA O=C1C[C@@H](c2ccc(F)c(Br)c2)c2cnn(Cc3ccc4c(c3)OCO4)c2N1 12375124 SWXHJKKMHMLLLX-ZDUSSCGKSA-N 444.260 4.036 0 50 IIAA COc1cccc(CNC(=O)c2cc(OC)ccc2OC2CCN(C3CCCC3)CC2)c1 12430787 AHRXFUWNGMEZHH-UHFFFAOYSA-N 438.568 4.420 0 50 IIAA CSc1ccc(C[C@]2(CCC(=O)NCc3ccc4ncccc4c3)CCC(=O)N2)cc1 14986332 AGYIGKILFXFNNL-VWLOTQADSA-N 433.577 4.245 0 50 IIAA COCCNC(=O)c1ccc(OC2CCN(Cc3cccc(Cl)c3)CC2)c(Cl)c1 15069155 JNAUUYFOKYEASP-UHFFFAOYSA-N 437.367 4.413 0 50 IIAA O=C(Nc1cccc(-n2cccn2)c1)[C@H]1CCCN(Cc2coc(-c3ccccc3)n2)C1 19850961 YOJVGTGOSXBKJP-FQEVSTJZSA-N 427.508 4.378 0 50 IIAA CCc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCC(C)CC3)c3ccccc32)cc1 20192534 NABQUAAPZVZXIK-UHFFFAOYSA-N 431.536 4.075 0 50 IIAA COc1ccccc1CN1C[C@@H](c2noc(COc3ccc(Cl)cc3C)n2)CC1=O 169765361 JGIFPXCAIAYXRY-INIZCTEOSA-N 427.888 4.135 0 50 IIAA Cc1ccccc1CCN(Cc1ncc[nH]1)C(=O)c1ccc(-c2n[nH]c(C3CC3)n2)cc1 1875256154 FHEXEPHMWMHBFJ-UHFFFAOYSA-N 426.524 4.266 0 50 IIAA Cc1nc2cc(NC(=O)[C@@H](NC(=O)c3ccncc3)C(C)C)ccc2n1-c1ccccc1 1875256318 IZTRNQHUXFIQDN-QHCPKHFHSA-N 427.508 4.122 0 50 IIAA O=C([C@H]1CCc2nnc(O)n2C1)N(Cc1ccc(-c2ccccc2C(F)(F)F)o1)C1CC1 1875328729 KDHQJCAXIPUIHU-ZDUSSCGKSA-N 446.429 4.016 0 50 IIAA CC(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)c1 1113416 CIMUWXJDBDPAIX-UHFFFAOYSA-N 429.501 4.319 0 50 IIAA CCOc1cc(C)ccc1OCc1nnc(SCC(=O)N[C@@H](C)c2ccccc2)n1C 2859611 GQPWJDHNNKPVHI-KRWDZBQOSA-N 440.569 4.071 0 50 IIAA CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1 2881358 UUSFLTRXMIJHRM-UHFFFAOYSA-N 448.591 4.319 0 50 IIAA O=C(NC[C@@H]1CCCO1)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 9780423 TZVMGQHYKZQKII-UMNHJUIQSA-N 434.871 4.167 0 50 IIAA Cc1ccc(-c2cncnc2[C@@H]2CCCN(C(=O)c3cn(C)c4ccccc4c3=O)C2)cc1 11814985 PPJOWYMYVMEPEE-HXUWFJFHSA-N 438.531 4.324 0 50 IIAA CN(C)Cc1ccc([C@H]2CCCN2Cc2cn(C)nc2-c2ccc3c(c2)OCCO3)cc1 11958640 BOZXVPQREWTDEG-HSZRJFAPSA-N 432.568 4.257 0 50 IIAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)N(C)[C@@H](C)c2ccon2)c1 12074649 SALFAKUFGNXYCV-KRWDZBQOSA-N 427.545 4.302 0 50 IIAA O=C(NC[C@@H]1CCC2(CCN(C(=O)c3csc4c3CCCC4)CC2)O1)C1CCCCC1 12164041 GHVRWYIDQMXNFP-IBGZPJMESA-N 444.641 4.477 0 50 IIAA COc1ccc(-c2n[nH]cc2CN(CCO)CC23CC4CC(CC(C4)C2)C3)c(OC)c1 12317184 BAIVAWGNRXKGLO-UHFFFAOYSA-N 425.573 4.105 0 50 IIAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NCC=C(C)C)cc12 14748892 SOVSRNBTAXLCKN-SJLPKXTDSA-N 442.560 4.365 0 50 IIAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cccnc4)cc3N2)cc1OC 16447939 SBDVEJFMVSHQPB-RDTXWAMCSA-N 447.417 4.208 0 50 IIAA O=c1c2c3c(sc2ncn1CCCc1ccncc1)C[C@@H](NCc1ccc(F)cc1)CC3 19770761 NSBGIYZJUZSXHS-FQEVSTJZSA-N 448.567 4.272 0 50 IIAA CCOc1ccccc1N1CCN(C(=O)C2CCN(CCCc3ccccc3)CC2)CC1 22241817 VZTIPCBNCBUIIG-UHFFFAOYSA-N 435.612 4.079 0 50 IIAA CCOc1ccc(N2C(=O)C[C@@H](SCC(=O)Nc3cccc(Cl)c3C)C2=O)cc1 101159933 RCCJXMLLTZYPEM-GOSISDBHSA-N 432.929 4.051 0 50 IIAA C[C@H]1CN(C(=O)c2ccc(CNC(=O)c3cc4c(s3)CCCCC4)cc2)C[C@H](C)O1 170593802 JOLIOOOZELLFCN-IRXDYDNUSA-N 426.582 4.196 0 50 IIAA C[C@@H]1CN(C(=O)[C@@H]2C[C@@H]2c2ccccc2OC(F)(F)F)CCN1C(=O)OC(C)(C)C 170602350 FJMHVUCZMILWDE-FVQBIDKESA-N 428.451 4.157 0 50 IIAA CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cc(Cl)c(Cl)c(C(=O)O)c1 170617697 QCZOIDXQUFNXIE-UHFFFAOYSA-N 446.308 4.385 0 50 IIAA Cc1ccc([C@@H](NC(=O)CCc2cc(Br)cs2)[C@H](C)S(C)(=O)=O)cc1 253432944 QBWGCSMXEDYRKX-UGSOOPFHSA-N 444.416 4.042 0 50 IIAA COc1cc(C(=O)OCc2nc(O)c3ccc(C(F)(F)F)cc3n2)ccc1OC(F)F 916597298 SFKUNTUUBTYOSV-UHFFFAOYSA-N 444.312 4.321 0 50 IIAA CC1(C)Cc2c(cnn2-c2ccccc2Cl)CN(C(=O)NCC[C@H]2CC[C@H](N)C2)C1 952891786 CGTIRDPMYMPSCW-AEFFLSMTSA-N 429.996 4.137 0 50 IIAA C[C@H]1C[C@@H](NC(=O)N2Cc3cnn(-c4ccccc4Cl)c3CC(C)(C)C2)CCN1C 952895315 ZUYKFRAWAIBUML-WMZOPIPTSA-N 429.996 4.102 0 50 IIAA Cc1ccccc1C(=O)N[C@H](c1nc(Cc2ccc3c(c2)OC(F)(F)O3)no1)C(C)C 1875327332 VPBCWLKARUMCJC-IBGZPJMESA-N 429.423 4.417 0 50 IIAA COc1cc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(Cl)cc2)c(OC)cc1Cl 1117190 PPYPJZGHTKCFJH-SFHVURJKSA-N 436.295 4.277 0 50 IIAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(F)(F)F)c1cc(Cl)ccc1Cl 1142857 BFGKUYDHJMBIIV-UHFFFAOYSA-N 441.258 4.417 0 50 IIAA CCCCCC(=O)N[C@H](NC(=S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl 2905407 ZPIOCPOQJINRTL-CQSZACIVSA-N 440.780 4.064 0 50 IIAA CN(C)C(=O)N[C@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 3130758 OUKAXCHKWQNMSY-VIFPVBQESA-N 438.595 4.247 0 50 IIAA CC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(OCc3ccccc3)cc2)CC1 10059052 RQBGGHAFZJDQHQ-UHFFFAOYSA-N 429.520 4.186 0 50 IIAA COc1cc2c(cc1OC)[C@H](c1cc(Cl)cc(Cl)c1OC(C)=O)N(C(C)=O)CC2 12379449 SOOPXVZHKGPARC-HXUWFJFHSA-N 438.307 4.430 0 50 IIAA O=C(CCc1ccncc1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@H]1CCCO1 12434628 UKSDUTOMZOHPPD-XMMPIXPASA-N 439.575 4.073 0 50 IIAA O=C(Nc1ccnn1C1CCN(Cc2cccc(Cl)c2)CC1)c1ccc2c(c1)OCO2 12711393 OWAKNVWTDBCEIQ-UHFFFAOYSA-N 438.915 4.355 0 50 IIAA C[C@H](CCc1ccc(O)cc1)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(c2ccccc2)CC1 14988974 XGANWPVBDRBNTQ-GJZUVCINSA-N 447.623 4.164 0 50 IIAA CC[C@H](C(=O)c1ccccc1)[C@H]1c2cc(Br)ccc2OC(=O)[C@@H]1C(=O)OC 16214105 LBDNUGYUWMXUKV-WBAXXEDZSA-N 431.282 4.150 0 50 IIAA COc1ccc(CCN(C)[C@@H]2CCCN(Cc3c(C)nn(C(C)C)c3C)C2)cc1OC 19336280 RHRYVKJUMLHBML-JOCHJYFZSA-N 428.621 4.237 0 50 IIAA CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C[C@@H](Cn1cccc1)c1ccc(Cl)cc1 253413369 UPSPIEHURCGJQU-GMAHTHKFSA-N 435.955 4.015 0 50 IIAA CCC(=O)N1N=C(c2ccccc2NS(=O)(=O)c2ccccc2C)C[C@@H]1c1ccco1 253425073 APNYGEWWKHZOEB-HXUWFJFHSA-N 437.521 4.477 0 50 IIAA Cc1ccccc1[C@@H]1CN(C(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)[C@@H](C)CO1 460388146 QJRFMORHGTVMMT-UUOWRZLLSA-N 440.499 4.398 0 50 IIAA O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2Cl)C1)c1cnc(-c2ncccn2)s1 475071550 WSULCWRTBKRMGJ-CYBMUJFWSA-N 434.352 4.306 0 50 IIAA Cc1nnc(-c2ccc(C(=O)N3CCN(C4c5ccccc5-c5ccccc54)CC3)cc2)n1C 2325700292 SAFCLSPXRZNXPZ-UHFFFAOYSA-N 449.558 4.318 0 50 IIAA COc1ccc(OC)c(NC(=O)c2cc3c(n(-c4ccccc4)c2=O)CC(C)(C)CC3=O)c1 809738 WJCWVRGVEQSDQU-UHFFFAOYSA-N 446.503 4.262 0 50 IIAA CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(C(=O)OC)c3)C(=O)[C@@H]12 1213408 PTPQOGZOTWYFRY-MSRUFZRRSA-N 437.495 4.434 0 50 IIAA Sc1nnc(-c2ccc(COc3ccc(Br)cc3)o2)n1C[C@@H]1CCCO1 2790258 YHKPFDVINHRGSN-AWEZNQCLSA-N 436.331 4.347 0 50 IIAA Cc1ccc(-c2nc(C[S@@](=O)CC(=O)NCCc3ccc(Cl)cc3)c(C)o2)cc1 8597536 LISDICLGORNIPN-LJAQVGFWSA-N 430.957 4.219 0 50 IIAA CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)cc1 9226906 NGGXKYVENKVKBU-UHFFFAOYSA-N 429.567 4.483 0 50 IIAA O=C(NC[C@H]1CCC2(CCN(C(=O)c3csc4c3CCCC4)CC2)O1)C1CCCCC1 12164047 GHVRWYIDQMXNFP-LJQANCHMSA-N 444.641 4.477 0 50 IIAA O=C(CC[C@@]1(Cc2cccs2)CCC(=O)N1)NCc1scnc1-c1ccccc1 15004591 DDUABCWZZTZTKS-QFIPXVFZSA-N 425.579 4.160 0 50 IIAA Cc1ccc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3ccccc3C)n2)cc1NC(=O)C(C)C 16624549 KSLNTZVEXQFLPZ-SFHVURJKSA-N 432.524 4.321 0 50 IIAA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)N(C)Cc1c(C)nn(C)c1C 17096100 LSCKGXCCNSPJDH-UHFFFAOYSA-N 428.583 4.381 0 50 IIAA C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@@](O)(Cn1cncn1)c1cc(F)ccc1F 114882714 DDFOUSQFMYRUQK-FPTDNZKUSA-N 437.475 4.243 0 50 IIAA in-vitro O=C(O[C@@H]1[C@H]([C@@H]2COC3(CCCCC3)O2)O[C@H]2OC3(CCCCC3)O[C@H]21)c1ccccc1 239296969 DNPZOTRCZLEXQU-ANZUNKEZSA-N 444.524 4.089 0 50 IIAA biogenic O=C(NS(=O)(=O)c1cnc(Cl)c(Cl)c1)[C@H]1C[C@@H]1c1cccc(C(F)(F)F)c1 241135450 JPKUECXRWBMFHY-NEPJUHHUSA-N 439.242 4.016 0 50 IIAA Cc1ccc(C)c([C@H]2CN(Cc3nc(O)c4cnn(-c5ccccc5)c4n3)[C@@H](C)CO2)c1 444200097 WKWLIFQLQIDIDG-PGRDOPGGSA-N 429.524 4.100 0 50 IIAA O=C(NCC1CC1)[C@@H]1CCCN(C(=O)c2ccc3ncn(-c4ccc(Cl)cc4)c3c2)C1 483296609 HGTBMZWCSCFALT-GOSISDBHSA-N 436.943 4.057 0 50 IIAA COC(=O)[C@H]1CC[C@H](CNC(=O)c2ccc3nc(-n4c(C)ccc4C)sc3c2)CC1 952963513 ULHCKBPTWWNQHR-QAQDUYKDSA-N 425.554 4.413 0 50 IIAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](OC(=O)CCN5CCOCC5)CC[C@@]43C)[C@@H]1CCC2=O 1772492633 KAKVHSSQEBAXOC-MZYMLTFLSA-N 431.617 4.232 0 50 IIAA CCn1ncc(-c2ccnc(SCC(=O)Nc3ccc(OC(F)F)c(OC)c3)n2)c1C 2809274 ZSBHAJHGHZZEAT-UHFFFAOYSA-N 449.483 4.009 0 50 IIAA CCOc1ccc(NC(=O)CSc2nnc(C34CC5CC(CC(C5)C3)C4)n2C)cc1 5077509 ALDXSEOPBWTYQH-UHFFFAOYSA-N 426.586 4.412 0 50 IIAA CC(C)S(=O)(=O)c1ncc(CN2CCC[C@H]2c2nccs2)n1Cc1ccccc1F 11661751 QNWBOXFYLPRILE-IBGZPJMESA-N 448.589 4.046 0 50 IIAA CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(C(=O)OC)cc2)CC1 11843307 AUXAXBSHUVEHHK-UHFFFAOYSA-N 425.525 4.088 0 50 IIAA CC(C)CNC(=O)c1cn(C(C)C)cc(C(=O)N(C)Cc2cccc3ccccc23)c1=O 12279903 KOQTVXUCAOMCLS-UHFFFAOYSA-N 433.552 4.240 0 50 IIAA O=C(Nc1cccc(-n2cccn2)c1)[C@@H]1CCCN(Cc2c[nH]nc2-c2ccccc2)C1 12302904 DPPZDVFXVREOHP-HXUWFJFHSA-N 426.524 4.113 0 50 IIAA Cc1ccn2c(CNCCCc3scnc3C)c(C(=O)N3CCCCCC3)nc2c1 12431224 NGNYDUDTQWGXOD-UHFFFAOYSA-N 425.602 4.146 0 50 IIAA Cc1cc(C)n(-c2cccc(CN3CCc4ccc(NC(=O)[C@H]5CCCO5)cc4C3)c2)n1 19720497 MKZZGVSIBCMJRW-RUZDIDTESA-N 430.552 4.165 0 50 IIAA CCOc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cn(CC)nc2C)cc1 20602498 UMBFSJMLDPMLHX-UHFFFAOYSA-N 431.533 4.140 0 50 IIAA CCc1ccc(-c2csc(NC(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)c2C(=O)OC)cc1 245239556 KLEXWUKVTQVXEO-CWLKWCNXSA-N 425.506 4.226 0 50 IIAA O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1c1ccc(OS(=O)(=O)c2ccc3ccccc3c2)cc1 245482601 SRTQAUVFKHGZKN-ZRGHVXQMSA-N 447.512 4.143 0 50 IIAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1C=C[C@H]3[C@@]34C=C[C@@]13c1ccccc1CC4)C2 248327868 AQWIAAMMLAJPQK-JWZYTORKSA-N 441.575 4.305 0 50 IIAA NC(=O)C1(Nc2ccc(Cl)cc2)CCN(Cc2ncc(C(F)(F)F)cc2Cl)CC1 263640049 UYHMWULSLJXGCR-UHFFFAOYSA-N 447.288 4.339 0 50 IIAA Cc1ccc(N2CCC(C(=O)N3CCC(C(=O)c4c(F)cc(F)cc4F)CC3)CC2)nc1 303607177 VZOGBYKWLAINIR-UHFFFAOYSA-N 445.485 4.145 0 50 IIAA COc1cc(CC2CN(C(=O)c3nn(-c4ccc(C(C)C)cc4)cc3O)C2)cc(OC)c1 489662626 GCWFJLJUEKWACN-UHFFFAOYSA-N 435.524 4.033 0 50 IIAA NC(=O)c1ccc(N2CCCCC2)c(NC(=O)Nc2cc(-c3cc(F)cc(F)c3)[nH]n2)c1 1776004001 JSUHQFSAYCONMV-UHFFFAOYSA-N 440.454 4.088 0 50 IIAA O=C(O)[C@@H]1CN(Cc2cccc(OCc3c(F)cccc3Cl)c2)CC12CCOCC2 1857686987 LZAKIHPMTYZSIO-IBGZPJMESA-N 433.907 4.371 0 50 IIAA COc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)cc2)cc1 648825 SBJXQISQOGMCSD-UHFFFAOYSA-N 431.521 4.377 0 50 IIAA O=C(C[C@H]1C(=O)N(c2ccc(F)cc2)C(=O)N1CCc1cccs1)Nc1ccccc1 1127884 VQILTJPUFPZIBU-FQEVSTJZSA-N 437.496 4.296 0 50 IIAA CC(=O)c1ccc(NC(=O)c2ccc(CNS(=O)(=O)c3cc(C)ccc3C)cc2)cc1 2889354 XMRPVSUGRMEMEN-UHFFFAOYSA-N 436.533 4.237 0 50 IIAA COc1ccc(CCN(Cc2c(OC)cc(OC)cc2OC)CC2CCN(C)CC2)cc1 11817381 ZJNJMWNZKOUEQX-UHFFFAOYSA-N 442.600 4.108 0 50 IIAA O=C(NC[C@H]1CCC2(CCN(C(=O)/C=C/c3cc(F)ccc3F)CC2)O1)C1CCCCC1 11881104 DTGVHLOVMPPHOC-VHTFYLNKSA-N 446.538 4.215 0 50 IIAA COc1cccc(CC(=O)NC[C@@H]2Cc3cc(F)cc(-c4ccc(C(C)=O)s4)c3O2)c1 12034506 LHTOARQELIBRFQ-IBGZPJMESA-N 439.508 4.428 0 50 IIAA C[C@@H](CCn1cccn1)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1 12199234 HDMWGJDBFHSHHU-NRFANRHFSA-N 434.588 4.157 0 50 IIAA Cc1nnc(-c2cccc(NC(=O)[C@@H]3CCCCN3C(=O)c3cc(C4CC4)on3)c2)s1 12587489 PNWZQEAVYDEBAF-SFHVURJKSA-N 437.525 4.012 0 50 IIAA COCCn1c(C(=O)OC)c(NC(=O)CC(C)C)c2cc(NC[C@H]3CC=CCC3)cnc21 14740529 CJCZJIXBKKXXHA-KRWDZBQOSA-N 442.560 4.222 0 50 IIAA CC[C@H]1CN(CC(=O)NCc2scnc2-c2ccccc2)Cc2cc(OC)ccc2O1 14994730 IRYGPONRIUDJQJ-IBGZPJMESA-N 437.565 4.108 0 50 IIAA COc1cc(C(=O)N/C(=C/c2ccccc2)C(=O)Nc2cccc(C)c2)cc(OC)c1OC 15722600 AVQDDSNXYGOQSB-KGENOOAVSA-N 446.503 4.430 0 50 IIAA Cc1cccn2c(CNCc3ccccc3OC(F)(F)F)c(C(=O)N3CCCCC3)nc12 55168047 UKHCUROBXGOQDI-UHFFFAOYSA-N 446.473 4.457 0 50 IIAA CCOC(=O)/C(C(=O)Nc1ccc(Br)cc1)=C1\NC(C)(C)Cc2ccccc21 100205298 BIRJBIYALJEWSG-HNENSFHCSA-N 443.341 4.286 0 50 IIAA O=C(c1cccc(Cl)c1)N1CCC2(CC1)NC(c1cccc(Br)c1)=NO2 169754876 OOGIOASFIBCKKJ-UHFFFAOYSA-N 434.721 4.016 0 50 IIAA Cc1ccc(-c2cc3c(=O)n(CCNC(=O)c4cc(F)ccc4Cl)ccn3n2)c(C)c1 169775708 OSSUUBWCFSVVOQ-UHFFFAOYSA-N 438.890 4.002 0 50 IIAA CCN1[C@H](c2ccc(Cl)cc2)[C@H](CNCc2c(OC)cccc2OC)C[C@]1(C)CO 249692421 MNNQNCHEJVAVJS-NTUVXCKYSA-N 432.992 4.281 0 50 IIAA COc1cccc([C@H](O)CNC(=O)C(C)(C)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)c1 253426108 ILBKZMYMNCDOJA-RTWAWAEBSA-N 442.556 4.137 0 50 IIAA CCOc1c(CNc2ccc(F)c(S(=O)(=O)NC(C)(C)C)c2)c(C)nn1CC(C)C 328594883 FNHBYJRBZIZLQC-UHFFFAOYSA-N 440.585 4.074 0 50 IIAA O=C(C[C@@H](NC(=O)c1ccc(O)cc1)c1ccccc1)Nc1cc(C(F)(F)F)cnc1O 436906470 DHTICMAVRHLNES-QGZVFWFLSA-N 445.397 4.012 0 50 IIAA CS(=O)(=O)C[C@@H]1CCCN(Cc2cccc(OCc3c(F)cccc3Cl)c2)C1 826621831 ODYKQGKKGHLSQC-QGZVFWFLSA-N 425.953 4.315 0 50 IIAA CC1=C[C@]23C(=O)[C@H](C=C4COC(C)(C)O[C@@H]4[C@]24OC(C)(C)O[C@H]14)[C@@H]1[C@H](C[C@@H]3C)C1(C)C 888084614 JOKBBQPBIIZMJV-GQZAGJJQSA-N 428.569 4.412 0 50 IIAA COCc1ccc(C(=O)N2CCC3(CC(NC(=O)c4ccc(C)c(Cl)c4)C3)C2)cc1 1875326199 LUGGSYGDSTWUBH-UHFFFAOYSA-N 426.944 4.220 0 50 IIAA O=C(/C=C/c1c(Cl)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 657496 IEBZGBIRUMIYIB-MDZDMXLPSA-N 449.319 4.236 0 50 IIAA CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1CCN(C(=O)OCC)C2 1036194 HOVZGFGAERDHMZ-UHFFFAOYSA-N 433.555 4.248 0 50 IIAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CCn1cnc2ccccc2c1=O 1071677 WSEHVFTYBIRHCG-UHFFFAOYSA-N 447.516 4.331 0 50 IIAA CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CSc2ccccc2)cc1 2865495 YVUQLCVYSRQLHL-UHFFFAOYSA-N 426.563 4.238 0 50 IIAA O=C(COc1ccccc1)n1nc(NCc2cccs2)nc1NCc1cccs1 9907556 LCEBIRDLNSWLRA-UHFFFAOYSA-N 425.539 4.345 0 50 IIAA COc1cccc(CCNC(=O)[C@H]2CC23CCN(Cc2ccc4ncccc4c2)CC3)c1 11912471 IUIDGFXDJCQHEM-XMMPIXPASA-N 429.564 4.204 0 50 IIAA Cc1ccccc1CC(=O)N1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1 11933533 BOLUKGNEPFGWGK-UHFFFAOYSA-N 446.551 4.005 0 50 IIAA CC1CCN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)CC1 12417783 GUDUTBSMTYGZHD-UHFFFAOYSA-N 440.487 4.159 0 50 IIAA Cc1nnc(-c2cccc(NC(=O)[C@@H]3CCCCN3C(=O)c3cc(C(C)C)no3)c2)s1 12432957 WIYIQHGOCCORHQ-SFHVURJKSA-N 439.541 4.258 0 50 IIAA C[C@@H](Sc1cc(-c2ccccc2)ncn1)C(=O)Nc1sc2c(c1C(N)=O)CCCC2 16648503 MZOSSMOKVBDOMZ-CYBMUJFWSA-N 438.578 4.302 0 50 IIAA Cc1n[nH]c(O)c1[C@H](c1ccc(-c2ccc(Br)cc2)o1)c1c(O)n[nH]c1C 20139441 ADIYBBUIPJTWON-UHFFFAOYSA-N 429.274 4.364 0 50 IIAA Cc1noc(C)c1COc1ccc(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cc1 20615900 DYHAUELZIHQWHQ-UHFFFAOYSA-N 439.943 4.482 0 50 IIAA Cn1nc(C(=O)N[C@H]2CCCc3ccccc32)cc1C(=O)N[C@@H]1CCCc2ccccc21 20616816 CIVIYJQAGKQWLB-FCHUYYIVSA-N 428.536 4.035 0 50 IIAA C[C@H](NC(=O)[C@@H](c1ccccc1)N(C)C)c1nc(-c2ccc(Br)cc2)c[nH]1 170606027 UQQWFCSWCNVVSX-IFXJQAMLSA-N 427.346 4.319 0 50 IIAA Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NC[C@H]3CC[C@@H](C(=O)O)CC3)c(C)c12 217466092 QTJWGRRPYOHVJD-WKILWMFISA-N 425.481 4.014 0 50 IIAA biogenic O=C1[C@H]2[C@@H](c3ccco3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Br)cc1 230042383 MZONRPRPYPAYIM-IPMKNSEASA-N 439.265 4.093 0 50 IIAA COC(=O)[C@H](C)CN(Cc1ccccc1)C(=O)[C@H]1C[C@H]1c1cccc(Br)c1 248003486 ONMZWYUHVBXCKD-XPGWFJOJSA-N 430.342 4.391 0 50 IIAA O=C(NCC1(c2ccccc2)CCOCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1 431898194 LAUHVBAGJBWDOF-UHFFFAOYSA-N 431.414 4.234 0 50 IIAA COc1ccc(NC(=O)C(=O)N[C@@H](C)c2ccc(-c3ccccc3OC)cc2)cc1OC 442136093 VDXXUGYBGUTTSN-INIZCTEOSA-N 434.492 4.195 0 50 IIAA COc1ccc2cc1OCCCCN(C(=O)c1cn[nH]c1)CCc1c([nH]c3ccccc13)C2 1857704834 HRLVAZYMHKAKHW-UHFFFAOYSA-N 444.535 4.348 0 50 IIAA CN1CCC[C@H](CN=c2cc(C(N)=O)c3ccccc3[nH]2)[C@@H]1c1ccc(C(F)(F)F)cc1 1875259272 YSXAGCJVAZYZFM-ZHRRBRCNSA-N 442.485 4.269 0 50 IIAA COc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c(OC)c1 1148291 FDMIBHBMQVNCHI-UHFFFAOYSA-N 440.521 4.090 0 50 IIAA Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1 2465596 DGVUTVHPTQXKNM-UHFFFAOYSA-N 434.427 4.323 0 50 IIAA aggregator CCOC(=O)CSc1nnc(-c2cccc(NC(=O)c3ccccc3Cl)c2)n1C 2826414 GAIRYQVIFAGMEY-UHFFFAOYSA-N 430.917 4.043 0 50 IIAA Cc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4cc5ccccc5o4)cc3)nn12 2850481 WCGRNYDOONQOIR-UHFFFAOYSA-N 434.506 4.034 0 50 IIAA COc1ccc(C(=O)N/C(=C/c2ccc(Cl)cc2)C(=O)NCCc2ccccc2)cc1 2995666 GLIRKASXJXJKLQ-HAVVHWLPSA-N 434.923 4.478 0 50 IIAA CCSCCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)C2 9559804 BYQAGEBWHKEPPU-CQSZACIVSA-N 447.553 4.172 0 50 IIAA CN(Cc1ccccc1CN1CCCC1)C(=O)[C@@H]1CCC(=O)N(CC2CCCCC2)C1 12712973 YTIDRDRBMJMXCW-XMMPIXPASA-N 425.617 4.060 0 50 IIAA Cc1c(C(=O)N[C@H](C)c2ccco2)sc2ncnc(NCc3ccc4c(c3)OCO4)c12 14883927 LIZIACFNHQUTFY-CYBMUJFWSA-N 436.493 4.425 0 50 IIAA Cc1nc2ccc(C(=O)OCc3nnc(-c4ccc(Br)cc4)o3)cc2nc1C 15913868 BQPYDBNRSCVSKV-UHFFFAOYSA-N 439.269 4.416 0 50 IIAA CCCCC[C@H](O)[C@H](/C=C/C=C\C=C\C/C=C\CCCC(=O)O)SC[C@@H](N)C(=O)O 27647241 JLJNENVYAVKECZ-GOHQGOAOSA-N 439.618 4.311 0 50 IIAA in-vitro O=c1c2cc(I)ccc2ncn1Cc1cc2ccccc2c(Cl)n1 170613018 PVFIHUDHOJSJPA-UHFFFAOYSA-N 447.663 4.251 0 50 IIAA CC(C)Cn1nc(C(=O)NC2(c3cccc(Br)c3)CC2)c2ccccc2c1=O 170636634 LUMGBCCIPUEHLT-UHFFFAOYSA-N 440.341 4.234 0 50 IIAA O=C1NCCN1c1cccc(NC(=O)N2CCCC[C@@H]2c2nc(-c3ccccc3)c[nH]2)c1 253429293 MQNZAGILVLPVOA-OAQYLSRUSA-N 430.512 4.365 0 50 IIAA COc1ccc(CNc2nc(C)c(-c3ccn(C[C@@H]4CCCN(C)C4)n3)s2)cc1OC 299786624 WYGJDWSWRHBRPG-GOSISDBHSA-N 441.601 4.286 0 50 IIAA O=C(c1cccc(CNC(=O)N2C[C@H](c3ccccc3)[C@@H]3CCCC[C@@H]32)c1)N1CCOCC1 486778478 RCUUTRQDHPBLGV-GVAUOCQISA-N 447.579 4.027 0 50 IIAA CCc1ccc(C(=O)N=[S@]2(=O)CCCN(C(=O)C(C)(C)c3ccc(C)cc3)CC2)s1 2332238972 SDQJLTWTBQKXBP-PMERELPUSA-N 446.638 4.437 0 50 IIAA CCOc1ccccc1CN1CCC(C(=O)N2CCN(c3cccc(C)c3C)CC2)CC1 795521 XXZGSLWCFUIALO-UHFFFAOYSA-N 435.612 4.263 0 50 IIAA O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)NCc1ccccc1Cl 1118677 JFKGTZLYUYMVIS-UHFFFAOYSA-N 442.968 4.068 0 50 IIAA O=C(Nc1ccc(OC(F)(F)F)cc1)[C@H]1CC(c2cccc(Br)c2)=NO1 1126275 NBGMPVHBFWUQMN-OAHLLOKOSA-N 429.192 4.479 0 50 IIAA CC(=O)Nc1cccc(-c2nnc(SCC(=O)c3ccc(Br)cc3)n2C)c1 1181016 BZRXZDGVURGOHT-UHFFFAOYSA-N 445.342 4.178 0 50 IIAA CCN(CC)CCCNC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(C)cc3)nc12 2086739 DVAPYEJBWGEAJP-UHFFFAOYSA-N 433.478 4.185 0 50 IIAA Cc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1S(=O)(=O)Nc1ccc(Cl)cc1 3015263 ITEJZBQJLQGVEX-UHFFFAOYSA-N 444.896 4.400 0 50 IIAA COc1ccc(C(=O)N/C(=C\c2ccc(Cl)cc2)C(=O)NCCc2ccccc2)cc1 8818843 GLIRKASXJXJKLQ-QJOMJCCJSA-N 434.923 4.478 0 50 IIAA COc1ccc(CN2CCC[C@@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)cc1 11818092 KTOHRJCMWLSQBX-DEOSSOPVSA-N 435.612 4.032 0 50 IIAA O=C1CC[C@@H](NC2CCN(Cc3ccccc3)CC2)CCN1Cc1ccccc1Cl 11967530 OUWNNEQWXNFACU-JOCHJYFZSA-N 426.004 4.475 0 50 IIAA CN(Cc1cscn1)C(=O)c1cc2cc(C3(O)CCN(CC(C)(C)C)CC3)ccc2o1 12150132 DUZIFVUXAVGVPW-UHFFFAOYSA-N 441.597 4.491 0 50 IIAA O=C(Nc1ccc(-n2cccn2)cc1)[C@@H]1CC12CCN(C(=O)c1ccc3cc[nH]c3c1)CC2 12218094 IJHLFJLSXIQQAE-QFIPXVFZSA-N 439.519 4.235 0 50 IIAA Cn1cc(CN2CCC(c3nc4ccccc4[nH]3)CC2)c(-c2ccc3c(c2)OCCO3)n1 12316275 DMKJRVKQORNFIA-UHFFFAOYSA-N 429.524 4.114 0 50 IIAA O=C(c1cc(C2CC2)on1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@H]1CCCO1 12467949 ZCPWJGMZOXQEKA-OAQYLSRUSA-N 441.547 4.225 0 50 IIAA O=C(NCCc1ccc(Cl)cc1)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1 12477312 PTPUQXMWZBRTLH-UHFFFAOYSA-N 426.944 4.092 0 50 IIAA Cc1cc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)c2c(C)nn(-c3ccccc3)c2n1 13960989 KHDFVTGGKSQZMZ-UHFFFAOYSA-N 443.526 4.134 0 50 IIAA CCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1cc3ccccc3s1)CC2 14751515 QGQREUZTSWLSTC-UHFFFAOYSA-N 434.565 4.115 0 50 IIAA Cc1ccccc1CN[C@@H]1CCc2c(sc3ncn(CCCOC(C)C)c(=O)c23)C1 19145121 ISOJCOKTUNNIQM-LJQANCHMSA-N 425.598 4.229 0 50 IIAA COc1ccc(CN2CCC[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)cc1O 20450258 HPRRPGXHKUZGAD-OAQYLSRUSA-N 449.517 4.206 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c2ccc(Cl)cc2C)cc1 101370306 YLONGHOTGSVBSO-BBTUJRGHSA-N 447.000 4.457 0 50 IIAA COC(=O)C[C@H](c1ccc(-c2ccc(C(=O)O)cc2)o1)c1c(O)c2ccccc2oc1=O 217677628 QFTSWDBXYCJTMW-MRXNPFEDSA-N 434.400 4.152 0 50 IIAA biogenic CC(C)c1ccc(N2C(=O)N[C@@H](CCC(=O)N3CCCC[C@H]3c3cccnc3)C2=O)cc1 263585190 GBUSOKFZVOAPFK-VXKWHMMOSA-N 434.540 4.164 0 50 IIAA biogenic Cc1nc(-c2ccccc2)ncc1C(=O)N[C@@H]1CC2(CCN(C)CC2)Oc2ccccc21 480807364 WMZVRNAEBRXGRE-JOCHJYFZSA-N 428.536 4.170 0 50 IIAA Cn1ccnc1[C@](O)(Cc1noc(-c2cc3c(s2)-c2ccccc2CC3)n1)C(F)(F)F 761441776 BSSPLJMCGAIQEX-HXUWFJFHSA-N 446.454 4.290 0 50 IIAA OC1(CN2CCCC2)CCN(Cc2ccccc2OCc2c(F)cccc2Cl)CC1 826621833 OYRCOCPTPXMKRI-UHFFFAOYSA-N 432.967 4.481 0 50 IIAA COc1cccc(CNCCN2CCC[C@@H](c3ccccc3)C2)c1OCCCn1ccnc1 952976449 FRJGRKHLUXVMGA-RUZDIDTESA-N 448.611 4.330 0 50 IIAA COc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OCC1CC1 1772572778 IQNLJJLZIVCGFI-UHFFFAOYSA-N 448.401 4.216 0 50 IIAA N[C@@H]1CCO[C@@H]([C@@H]2CCCN(C(=O)c3csc(-c4ccc(Cl)cc4Cl)n3)C2)C1 1775988957 UVADMDMBBNVPOC-RVZJWNSFSA-N 440.396 4.475 0 50 IIAA COc1ccc(NC(=O)CCN2CCc3[nH]c4c(Br)cccc4c3C2)cc1F 2325749576 ZKADRXFFTGTYGV-UHFFFAOYSA-N 446.320 4.465 0 50 IIAA CC(=O)Nc1ccc(NS(=O)(=O)c2cnc(-c3ccc(F)cc3)s2)cc1Cl 2325879357 RNRUKWOFNPPFHZ-UHFFFAOYSA-N 425.894 4.362 0 50 IIAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)N1CCCCCC1 937454 BZXHLKLWVJXWLQ-UHFFFAOYSA-N 439.606 4.431 0 50 IIAA COc1ccccc1NC(=O)[C@H](NC(=O)c1ccccc1NC(=O)c1ccccc1)C(C)C 1178053 YIAJLKOWFCTZOS-HSZRJFAPSA-N 445.519 4.341 0 50 IIAA COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(C)=C(C(=O)OC)C1c1ccc(OC)cc1 1198936 VKKOHZXBRWVCNM-UHFFFAOYSA-N 437.492 4.202 0 50 IIAA COc1ccc(Br)cc1CN1CCC[C@@H](C(=O)N(C)Cc2ccccc2)C1 2734748 HSPRQEFFNKFHOP-GOSISDBHSA-N 431.374 4.328 0 50 IIAA COc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(I)cc1 3105048 HXSXUJSROFOSDB-UHFFFAOYSA-N 445.322 4.398 0 50 IIAA COc1cc(CN(C)Cc2ccc(C)o2)ccc1OC[C@H](O)CN(C)C1CCCCC1 11815490 WBJVIXGNFBZJQY-JOCHJYFZSA-N 430.589 4.233 0 50 IIAA CC(C)Cc1ccc(CN2CCC[C@@H](NC(=O)c3ccc(N4CCN(C)CC4)cc3)C2)cc1 11820759 XDPUMBYARJIMNY-AREMUKBSSA-N 448.655 4.031 0 50 IIAA O=C(Nc1ccc(-c2ccn[nH]2)cc1)[C@@H]1CCCN(Cc2cccc(-n3cccn3)c2)C1 12433678 GJDIHJPVGCGJCD-OAQYLSRUSA-N 426.524 4.113 0 50 IIAA COCCN(Cc1cccc(-n2cccn2)c1)C[C@H]1CCCN(C2Cc3ccccc3C2)C1 12758550 RDLPWQIOKRQVNF-XMMPIXPASA-N 444.623 4.200 0 50 IIAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)CSc2ccncc2)C3)s1 14997149 PVSTVGRUDPKOSS-MRXNPFEDSA-N 442.537 4.364 0 50 IIAA COc1ccc(CN2CCN(CCCCOc3ccc(Cl)cc3)CC2)c(OC)c1OC 22921267 GRRZJWOHVXGXDO-UHFFFAOYSA-N 448.991 4.343 0 50 IIAA O=C(N[C@H]1CCCN(c2cc(-c3ccccc3)n[nH]2)C1)c1cccc(OC(F)(F)F)c1 169753354 STNHYRKIBRXORY-KRWDZBQOSA-N 430.430 4.374 0 50 IIAA CC1CCN([C@@H](CNC(=O)[C@@H](C)C2CN(C(=O)OC(C)(C)C)C2)c2ccccc2)CC1 170600661 NWQBDNPULUSROZ-UGKGYDQZSA-N 429.605 4.079 0 50 IIAA CC(C)(C)Cc1noc2nc(C3CC3)cc(C(=O)NCc3ncnn3-c3ccccc3)c12 225608817 VLMGAGLOLOAULZ-UHFFFAOYSA-N 430.512 4.200 0 50 IIAA CCC(C)(C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@@H](C)[C@@H](CC[C@@H](O)C[C@H](O)CC(=O)O)[C@@H]21 253534050 XWLXKKNPFMNSFA-NZRVCGEQSA-N 436.589 4.106 0 50 IIAA c1cncc(-c2nnc3n2CCN(c2nc(C4CC4)nc4sc5c(c24)CCCC5)C3)c1 428700816 MXMLWNIGHRXGSV-UHFFFAOYSA-N 429.553 4.121 0 50 IIAA Cc1cccc(N2C[C@H](C(=O)NCc3cccnc3Oc3cccc(F)c3)CC2=O)c1C 479040304 MMSFDWDEZRNXGS-LJQANCHMSA-N 433.483 4.299 0 50 IIAA O=C(NC(=C1NCCN1)c1nc(-c2ccc(Cl)cc2)cs1)c1ccc(Cl)cc1 2050024888 GNQQWHCDQWTDJD-UHFFFAOYSA-N 431.348 4.366 0 50 IIAA CCCn1ccnc1-c1cccc(NC(=O)c2cccnc2Oc2ccccc2C(N)=O)c1 2325740741 RSRSEDBLETXUMJ-UHFFFAOYSA-N 441.491 4.499 0 50 IIAA O=C(NC1(Cc2ccc(Cl)cc2Cl)CCC1)c1ccc(NN2C(=O)CCC2=O)cc1 2325820231 IKTJRTFSOBBOFY-UHFFFAOYSA-N 446.334 4.365 0 50 IIAA CCOC(=O)c1ccc(N2C(=O)[C@H](Oc3ccc(OC)cc3)[C@@H]2c2ccccc2OC)cc1 1141521 VXNKSSUFQWLFIW-BJKOFHAPSA-N 447.487 4.416 0 50 IIAA COC(=O)c1c(NC(=O)COc2ccc(C(C)(C)C)cc2)sc2c1[C@H](C(=O)OC)CC2 4289847 JOPBXPMOGFOSFJ-OAHLLOKOSA-N 445.537 4.053 0 50 IIAA CCOC(=O)[C@@]1(Cc2ccccc2F)CCCN(C(=O)c2cc(-c3ccsc3)n[nH]2)C1 11664576 LBXLAQJMVDJKCG-HSZRJFAPSA-N 441.528 4.306 0 50 IIAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCc2nc[nH]c2[C@H]1c1ccccn1 12307195 MOWCNJUHVCBFFK-JOCHJYFZSA-N 449.898 4.298 0 50 IIAA CCc1cc(C(=O)N2CCCC[C@@H]2C(=O)Nc2cccc(-c3cccc(OC)c3)c2)n(C)n1 12463319 VDWCTHQEKQXRCS-HSZRJFAPSA-N 446.551 4.292 0 50 IIAA COc1ccc(CN(C)Cc2ccsc2)cc1OC[C@H](O)CN(C)Cc1ccccc1 12703875 YWMBIIZZZGLBMV-HSZRJFAPSA-N 440.609 4.260 0 50 IIAA COc1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccccc2F)cc1OCC1(C)COC1 14956771 TYXXHMDHWXFGQW-LJQANCHMSA-N 443.515 4.071 0 50 IIAA CCN(CC)C(=O)CSc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1 16447944 ZXQBUXYVRFQTBV-UHFFFAOYSA-N 446.370 4.109 0 50 IIAA CCN1CCc2nc3sc(C(=O)Nc4ccccc4OC(F)(F)F)c(N)c3cc2C1 19853405 POOWTMLWOMWRTI-UHFFFAOYSA-N 436.459 4.407 0 50 IIAA aggregator CC(C)C(=O)N[C@@H](C)c1nnc2n1CCN(Cc1ccc(-c3ccccc3Cl)o1)CC2 23144775 LFQUPXCXQWLTSP-INIZCTEOSA-N 441.963 4.083 0 50 IIAA Cn1c(=O)c([C@@H]2c3ccccc3Oc3c2c(=O)n(C)c2ccccc32)c(O)c2ccccc21 100759776 ITFULUCYHTWREB-NRFANRHFSA-N 436.467 4.382 0 50 IIAA COc1cn(CC(=O)NCC[C@@H](c2ccc(F)cc2)c2ccc(Cl)cc2)c(C)cc1=O 253412610 RNAZEEXMGAFULA-OAQYLSRUSA-N 442.918 4.296 0 50 IIAA O=C1NCCN1c1cccc(NC(=O)N2CCCC[C@H]2c2nc(-c3ccccc3)c[nH]2)c1 253429287 MQNZAGILVLPVOA-NRFANRHFSA-N 430.512 4.365 0 50 IIAA C[C@@H]1CCC=C2[C@H]3C=C[C@]21[C@H](S(=O)(=O)c1ccccc1)[C@@H]3S(=O)(=O)c1ccccc1 257358462 UQOAXBMZAMXLTI-JWXLPAKVSA-N 440.586 4.214 0 50 IIAA O=C(OCCc1cccc(OC(F)(F)F)c1)c1ccc(CS(=O)(=O)C(F)F)cc1 771369165 ICPGAKCBLLOONQ-UHFFFAOYSA-N 438.370 4.122 0 50 IIAA O=C(NCCN1CCc2sccc2C1)N[C@H](c1c(F)cc(F)cc1F)C(F)(F)F 2325742487 PXSXYNZCWNXQIF-MRXNPFEDSA-N 437.409 4.126 0 50 IIAA C[C@H](Cc1ccc(Br)cc1)C(=O)N[C@](C)(C(=O)O)c1cc(F)ccc1F 2325877707 YIQHWSZHSRXOKM-WYRIXSBYSA-N 426.257 4.022 0 50 IIAA CC(C)[C@@H]1C[C@@H](CC(=O)N=[S@@](C)(=O)C2CCN(C(=O)CCCC3CC3)CC2)CCO1 2332238814 MUXOIWHIWZQOAE-WLPMYCRGSA-N 440.650 4.023 0 50 IIAA O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccc(I)cc1 678883 GOSUXUWNURLJDM-UHFFFAOYSA-N 430.698 4.000 0 50 IIAA O=C(NCc1ccc2c(c1)OCO2)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12 1057151 QNMHRKALRQWGIQ-UHFFFAOYSA-N 446.410 4.135 0 50 IIAA Cc1ccc(C)c(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c1 1166682 KQOJVUDABIRFSL-UHFFFAOYSA-N 434.867 4.380 0 50 IIAA CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)cc1 1190039 USQFJJVIOVIYNH-OJKWPBSESA-N 437.495 4.357 0 50 IIAA CCc1nnc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)o2)s1 2985916 RCPNQFLGIHALHP-UHFFFAOYSA-N 446.341 4.100 0 50 IIAA O=C(Nc1ccc(OC(F)(F)F)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 12490521 NDUHOWJSTAJAFK-MRXNPFEDSA-N 448.850 4.030 0 50 IIAA Cc1nn(C)c(C)c1[C@@H](C)N(C)C(=O)COc1ccc(-c2ccccc2)cc1CN(C)C 14883559 YGOXYWAWUCEWBL-LJQANCHMSA-N 434.584 4.364 0 50 IIAA O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)N[C@H]1CCCc2c1[nH]c1c(Cl)cccc21 253412879 SJMKRGKUWJWJMR-IAGYGMIVSA-N 447.004 4.041 0 50 IIAA biogenic COc1ccc(-c2noc([C@H]3CCCN3C(=O)c3ccc(Cl)cc3OC)n2)cc1OC 263618734 VFNBRZIFEYICQZ-MRXNPFEDSA-N 443.887 4.393 0 50 IIAA COc1ccccc1-c1n[nH]cc1C(=O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]21 299754429 NYFNOLMYHKOVBN-LSYVANFTSA-N 432.568 4.121 0 50 IIAA biogenic CN(CCCc1cc(-c2ccc(F)cc2)no1)C(=O)NCc1nc(-c2cccs2)n[nH]1 1875260257 WVCICVALGUAPTC-UHFFFAOYSA-N 440.504 4.102 0 50 IIAA COc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)cc2Cl)cc1OC 2080319 NNJYVCPTAPTYJC-UHFFFAOYSA-N 436.382 4.222 0 50 IIAA CCOC(=O)c1ccccc1NC(=O)c1cnn(-c2ccccc2)c1NC(=O)C(C)(C)C 2825744 GJOIGNHZRLNYPW-UHFFFAOYSA-N 434.496 4.286 0 50 IIAA COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccccc1 2978975 NLCXEQXLZDRDRS-UHFFFAOYSA-N 448.903 4.322 0 50 IIAA O=C(CC[C@H]1CCCN(Cc2ccc(F)cc2F)C1)N1CCN(Cc2ccccc2)CC1 11842893 WOJDXEMQGPMJRD-JOCHJYFZSA-N 441.566 4.301 0 50 IIAA Cc1ccc(CN2CCN(c3cccc4c3C(=O)N([C@H](C)c3nccs3)C4=O)CC2)cc1 12217596 WDZUCQDHRFFHME-GOSISDBHSA-N 446.576 4.131 0 50 IIAA CCCCn1c(CN(C)Cc2nc(C)cs2)cnc1S(=O)(=O)CCCC(C)C 12305291 NZNPHAAVSPJAEK-UHFFFAOYSA-N 426.652 4.290 0 50 IIAA CC(C)c1ccc(CNCc2cc(NC(=O)c3ccccn3)cc(C(=O)N(C)C)c2)cc1 12450341 VDRWRJIFHMPWNP-UHFFFAOYSA-N 430.552 4.449 0 50 IIAA Cc1nc(C(=O)N2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3ccccn3)CC2)cs1 14883777 XSRPWMGAQHZKAJ-QHCPKHFHSA-N 448.592 4.082 0 50 IIAA OC1(c2cccc(C(F)(F)F)c2)CCN(Cc2nc(COc3ccccc3)no2)CC1 14962091 ZBNQTNHFENAVBR-UHFFFAOYSA-N 433.430 4.151 0 50 IIAA CCOc1cc(CNCCc2ccccc2)cc(I)c1OCC 20500949 CGOQIKRVTLPJIZ-UHFFFAOYSA-N 425.310 4.421 0 50 IIAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccccc1F)C1CCN(C(=O)c2ccccc2)CC1 23192132 QQDLSESIHGYSOS-AREMUKBSSA-N 448.586 4.463 0 50 IIAA 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 27642993 OTZRAYGBFWZKMX-XKVPRVIVSA-N 439.618 4.311 0 50 IIAA in-vitro OC1(c2cccc(OC(F)(F)F)c2)CCN(Cc2csc([C@@H]3CCCO3)n2)CC1 225666251 ULPLUZYHKXPPFU-KRWDZBQOSA-N 428.476 4.377 0 50 IIAA C[C@H](NC(=O)CN1CCCC[C@H]1CNC(=O)Nc1ccccc1)c1ccccc1Cl 242106181 WHRKBRQAMNEMOE-HKUYNNGSSA-N 428.964 4.193 0 50 IIAA CCOC(=O)c1sc(NS(=O)(=O)c2csc3ccccc23)nc1C(F)(F)F 328594091 OTZAOVWOXUQLCF-UHFFFAOYSA-N 436.458 4.354 0 50 IIAA Cc1cc(CN(CC(C)C)C(=O)c2ncccc2Br)nc(N2CCCCC2)n1 476553549 VZFRBSAPZWKIRQ-UHFFFAOYSA-N 446.393 4.231 0 50 IIAA NC(=O)[C@H](NC(=O)C1CCN(c2nc3ccccc3s2)CC1)c1ccc2ccccc2c1 2325860974 AMKHFEKIWHMRPE-JOCHJYFZSA-N 444.560 4.009 0 50 IIAA CC1=NN(C(=O)c2ccc(COc3ccccc3Br)o2)[C@](O)(C(F)(F)F)C1 653431 RSPDQXYSEKLWOT-MRXNPFEDSA-N 447.207 4.094 0 50 IIAA CCOc1ccc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2cccc(Br)c2)cc1 845572 VRCASXZMFJKMPT-SFHVURJKSA-N 430.302 4.114 0 50 IIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)Cc2ccccc2)cc1 857055 WCRADWRLKDHYDS-UHFFFAOYSA-N 438.549 4.142 0 50 IIAA COc1ccc(OC)c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c1 1050943 MXIIPCDNRCUFFE-UHFFFAOYSA-N 426.494 4.065 0 50 IIAA O=c1c(-c2ccc(Oc3ccccc3)cc2)[n+]([O-])c2ccccc2n1OCc1ccccn1 1109001 BPWQSUBRPMEAAD-UHFFFAOYSA-N 437.455 4.118 0 50 IIAA CC(C)(C)C(=O)Nc1nc([C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cs1 2659566 HKJMNCFEDHMXQR-OAHLLOKOSA-N 427.979 4.307 0 50 IIAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc(SC)c3)cc2)cc1 3105117 XTCSZADGZHLQMF-UHFFFAOYSA-N 442.562 4.495 0 50 IIAA CCCCCNC(=O)c1coc([C@@H]2[C@H]3CC[C@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 3793091 BBPRUNPUJIUXSE-DXKRWKNPSA-N 440.540 4.116 0 50 IIAA investigational CCC(=O)[C@H]1CCCN(C(=O)CCc2nnc(C3(c4ccc(Cl)cc4)CCC3)o2)C1 12049498 YWHJUVMCJPRETP-INIZCTEOSA-N 429.948 4.343 0 50 IIAA O=C(Cc1ccccc1)Nc1ccnn1C1CCN(Cc2cccc3cnccc23)CC1 12302131 PBTDOSQLAUHIMZ-UHFFFAOYSA-N 425.536 4.450 0 50 IIAA CCN1C[C@H](CNCc2cn(-c3ccc(OC)cc3)nc2-c2ccccc2Cl)CC1=O 12744753 PWHAQUIZWCEPMJ-KRWDZBQOSA-N 438.959 4.159 0 50 IIAA CCC(=O)Nc1cc(-c2ccc(=O)n([C@H](C)C(=O)Nc3cc(C)ccc3C)n2)ccc1C 16652307 NPQINWRTOCZOKF-GOSISDBHSA-N 432.524 4.384 0 50 IIAA Fc1ccc(N2CCN([C@@H]3CCCN(C4CCN(c5ccccc5F)CC4)C3)CC2)cc1 19595662 SLODYQLLIGDTCA-XMMPIXPASA-N 440.582 4.220 0 50 IIAA COc1cc(-c2cc(C)c3cccc(OC)c3n2)cc2c1OCCN(Cc1cnc[nH]1)C2 67871871 HVZBGUYUPZZFIV-UHFFFAOYSA-N 430.508 4.345 0 50 IIAA O=C(CCCc1nc(-c2ccncc2)no1)Nc1ccc(N2CCCC2)c2ncccc12 952990406 MNVKLVKQWIXPRA-UHFFFAOYSA-N 428.496 4.241 0 50 IIAA COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCC(=O)c2ccccc2)cc1OC 752927 LXROAKUBFQOWNC-UHFFFAOYSA-N 441.487 4.169 0 50 IIAA O=C(C[C@@H]1C(=O)N(c2ccc(F)cc2)C(=O)N1CCc1cccs1)Nc1ccccc1 1127887 VQILTJPUFPZIBU-HXUWFJFHSA-N 437.496 4.296 0 50 IIAA Cc1ccccc1NC(=O)Nc1ccnn1C1CCN(C(=O)Cc2ccccc2F)CC1 11704094 BBMSPFYNAPMQQX-UHFFFAOYSA-N 435.503 4.381 0 50 IIAA COc1ccc(-c2cc(C)cc3c2O[C@@H](CNC(=O)c2ccccc2C(F)(F)F)C3)nn1 11786444 UOBSFNUSCGGTGD-OAHLLOKOSA-N 443.425 4.213 0 50 IIAA COc1ccc(/C=C/C(=O)NC[C@H]2Cc3cc(F)cc(-c4nc(C)cnc4C)c3O2)cc1 11977081 ZHKFKRBPPHZUEN-VHTFYLNKSA-N 433.483 4.041 0 50 IIAA O=C(NCc1ccc2ncccc2c1)[C@H]1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1 12076263 GBQOTDJKFIZPMY-IBGZPJMESA-N 441.453 4.309 0 50 IIAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(Cc3ccsc3)CC2)N1Cc1ccccc1 14536170 JZEAHTZHQVYFII-UHFFFAOYSA-N 446.576 4.142 0 50 IIAA Cc1ccc(C[C@]2(CCC(=O)N3CCC[C@H](OCc4ccccc4)C3)CCC(=O)N2)cc1 15008473 BNMCJNZLKHHSDW-RPLLCQBOSA-N 434.580 4.174 0 50 IIAA CCc1ccc(-c2ccc(=O)n(CC(=O)Nc3c(C)cccc3Cl)n2)cc1NC(C)=O 16625885 GJPLKLLVBQHEBV-UHFFFAOYSA-N 438.915 4.032 0 50 IIAA O=C(Oc1ccc(Br)cc1)c1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1 17987425 AIWGOEJULZBORK-HDICACEKSA-N 428.282 4.348 0 50 IIAA O=C1C[C@@H](N2CCN(c3cccc(Cl)c3)CC2)C(=O)N1c1ccc(Cl)cc1Cl 19313545 KAFJBLDPKFSYGK-GOSISDBHSA-N 438.742 4.101 0 50 IIAA CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCN(C)CC1)c1ccccc1S2 19363126 ONORYECFZPCHNK-UHFFFAOYSA-N 440.569 4.022 0 50 IIAA C[C@@H](c1ccncn1)N(C)Cc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn12 55052686 HGCFZFWCUHTDNS-KRWDZBQOSA-N 440.979 4.377 0 50 IIAA C/C=C(\C)C(=O)O[C@H]1[C@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C 85989502 UFUVJROSOIXJGR-KXYJEEOFSA-N 428.481 4.472 0 50 IIAA biogenic COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccs2)[C@H](c2ccc(F)cc2)CN1C 230100361 CAJXGAXDSCKSON-CODAWKSHSA-N 436.508 4.272 0 50 IIAA CC(C)[C@@H](OC(=O)[C@@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)Nc1ccccc1 390832734 SOXFWCHWFGPACR-XZOQPEGZSA-N 430.504 4.364 0 50 IIAA C[C@]1(c2ccc(NC(=O)c3ccc(-c4cc(F)c(F)c(F)c4)cc3)cc2)NC(=O)NC1=O 742046412 ATTOBZQAYSGDCB-HSZRJFAPSA-N 439.393 4.078 0 50 IIAA O=C(N[C@@H](CN1CCc2ccccc21)C(=O)O)OCC1c2ccccc2-c2ccccc21 1857782300 AXCINLJASFNCKI-QHCPKHFHSA-N 428.488 4.041 0 50 IIAA CS(=O)(=O)Cc1ccc(Cl)cc1NC(=O)Cc1csc(Cc2ccccc2)n1 1875260501 ZAXOBNURUNBDTE-UHFFFAOYSA-N 434.970 4.113 0 50 IIAA CC(C)NC(=O)Nc1ccc(O)c(C(=O)N2CC[C@H]2c2ccc(Br)cc2)c1 1875361873 GLDIHLXPZIQQPD-KRWDZBQOSA-N 432.318 4.272 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2)c2ccccc2Cl)cc1 972161 OUYALHVFIABCRX-UHFFFAOYSA-N 428.941 4.160 0 50 IIAA Cc1cccc(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1C 1144254 RIAFLOIQVWPSQM-UHFFFAOYSA-N 442.968 4.469 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2)Cc2ccccc2F)cc1 1160778 GYZPRGNQDHNLCE-UHFFFAOYSA-N 426.513 4.272 0 50 IIAA CCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1 1476599 PLXNTNZWEMAWCQ-UHFFFAOYSA-N 446.370 4.109 0 50 IIAA CCOc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccccc2)cc1 2988884 IPIANUKJEZVMOT-UHFFFAOYSA-N 442.581 4.287 0 50 IIAA O=C(NCCCn1ccnc1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl 8310933 HMBAXJQMFZDZCJ-UHFFFAOYSA-N 448.836 4.085 0 50 IIAA COc1ccccc1NC(=O)/C(=C\c1ccc(OC)c(OC)c1)NC(=O)c1cccs1 8934820 VDUOHHUVSMZEBN-GHRIWEEISA-N 438.505 4.184 0 50 IIAA CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1cc(F)ccc1F)CC2 12160320 IOGCJCOAPJWZKE-PKTZIBPZSA-N 446.563 4.048 0 50 IIAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)c2cn3c(C)cccc3n2)CC1 12297591 QSPMPZURGCJFOY-UHFFFAOYSA-N 439.943 4.324 0 50 IIAA COc1cc([C@@H]2C[C@H]3CN(Cc4ccccc4OC)C(=O)[C@]34CCCN24)c(Cl)cc1O 12459592 UTSIGMROCORMLA-UXSWERMXSA-N 442.943 4.001 0 50 IIAA CCOc1cccc(CN2CCC(Oc3cc(OC)ccc3C(=O)N3CCCC3)CC2)c1 12475581 NOXKLSXKZVNLBF-UHFFFAOYSA-N 438.568 4.373 0 50 IIAA COc1ccc(OC)c(CN2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)NC(C)C)c1 14975898 BWSGISVSQMZDOQ-RTWAWAEBSA-N 432.561 4.103 0 50 IIAA C[C@H](CCc1ccc(O)cc1)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(c2ccccc2)CC1 14988969 XGANWPVBDRBNTQ-ATIYNZHBSA-N 447.623 4.164 0 50 IIAA CN(Cc1cc2cc(F)ccc2[nH]1)Cc1c(C(=O)N2CCCCC2)nc2sccn12 20451935 AJAUTXCFAQRXDX-UHFFFAOYSA-N 425.533 4.274 0 50 IIAA Cc1nc(NCc2ccc(C(C)C)cc2)sc1-c1ccn(CCN2CCOCC2)n1 20599068 MFNNBDSEQXRFFB-UHFFFAOYSA-N 425.602 4.383 0 50 IIAA CCCCCCOc1ccc(N2C(=O)C[C@H](N3CCN(Cc4ccccc4)CC3)C2=O)cc1 96562018 VPDJBHYOCJXJRQ-VWLOTQADSA-N 449.595 4.095 0 50 IIAA COc1ccc(-c2cc(N3CCC[C@@H](NC(=O)c4ccc(F)c(Cl)c4)C3)[nH]n2)cc1 169753959 YDYPJCSROKREPW-MRXNPFEDSA-N 428.895 4.277 0 50 IIAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)C[C@H](c1ccsc1)n1cccc1 263586220 RJYDVNNGTAGUTL-MDNUFGMLSA-N 429.630 4.269 0 50 IIAA biogenic COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CCN(CC=C(C)C)CC2)[C@H]1OC 299775510 JULREEOCBQQQKG-RPBOFIJWSA-N 434.580 4.495 0 50 IIAA O=C(Cc1ccc(Br)cc1)Nc1cccc(C(=O)OCc2cccnc2)c1 915280542 APIKTDXVJGTAOO-UHFFFAOYSA-N 425.282 4.382 0 50 IIAA CN1CCC(Oc2ccc(C(=O)N3CC[C@H]4[C@H](CCCN4Cc4ccccc4)C3)cc2)CC1 1875325269 KOOVQSXWQDUMEW-SQHAQQRYSA-N 447.623 4.286 0 50 IIAA Cc1ccc(C(=O)N/C(=C/c2ccccc2Cl)C(=O)N[C@H](CC(C)C)C(=O)O)cc1 2981830 XKMZJNDWCYVENE-UMSHPIDHSA-N 428.916 4.035 0 50 IIAA O=C(NCCC12CC3CC(CC(C3)C1)C2)c1ccc(S(=O)(=O)N2CCCCC2)cc1 4580445 JHCUDBZKHYSYFK-UHFFFAOYSA-N 430.614 4.198 0 50 IIAA COc1ccc(CNC[C@@H](CO)[C@]2(Cc3ccccc3)CCOC(C)(C)C2)cc1OC 4831854 VEUHOUAMXIFPBM-NVQXNPDNSA-N 427.585 4.220 0 50 IIAA COCCNC(=O)c1ccc(OC)cc1OC1CCN(Cc2cc(C)c(C)cc2C)CC1 11661649 WZVNZDPKAJYXOT-UHFFFAOYSA-N 440.584 4.040 0 50 IIAA Cc1ccc(CCC(=O)N2CCC(n3nccc3NC(=O)c3cccc(F)c3)CC2)cc1 11873817 BCBHSMHIEQORJE-UHFFFAOYSA-N 434.515 4.379 0 50 IIAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)N(C)[C@H](C)c2ccncn2)c1 12387431 DITUPSMNFMXFRU-GOSISDBHSA-N 438.572 4.104 0 50 IIAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)CN1Cc1ccccc1C 14879380 OHXXGCUTRNDFSQ-RPBOFIJWSA-N 428.532 4.208 0 50 IIAA O=C(CN1CCC(c2cnccn2)CC1)N1N=C(c2cccs2)C[C@H]1c1cccs1 225571000 GFSWKAFNHHUESX-IBGZPJMESA-N 437.594 4.157 0 50 IIAA CC(C)[C@](C)(O)c1nc([C@H](NC(=O)OC(C)(C)C)c2ccccc2OC(F)(F)F)no1 252496661 PODOHOKUOIJSJG-KUHUBIRLSA-N 445.438 4.446 0 50 IIAA Cc1nc(-c2ccc(F)c(F)c2)ccc1C(=O)Nc1cccc(CN2CCN(C)CC2)c1 1857797816 VWPQIBNDQLLBQM-UHFFFAOYSA-N 436.506 4.335 0 50 IIAA COc1ccccc1-c1cn(CCCCNC(=O)C(F)(F)/C=C/c2ccccc2)nn1 2325870926 VAUXQEPFMFTWHS-BUHFOSPRSA-N 426.467 4.199 0 50 IIAA Cc1ccc(OCCC(=O)N2CCC[S@](=O)(=NC(=O)CC3=CCCCC3)CC2)cc1C 2332238773 KTMCUACAICHVBZ-WJOKGBTCSA-N 446.613 4.190 0 50 IIAA Cc1ccc(-n2c(SCC(=O)Nc3ccc4cn[nH]c4c3)nnc2-c2ccncc2)cc1 1088878 IWZSXMFDMXKGDS-UHFFFAOYSA-N 441.520 4.245 0 50 IIAA NC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 1135670 WNGHUNLOXIJQRK-UHFFFAOYSA-N 434.304 4.479 0 50 IIAA Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2)n1 2729134 JNZTWHLULHFVKJ-AWNIVKPZSA-N 436.537 4.361 0 50 IIAA Cc1c(NC(=O)CSCc2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C 9434489 DPGZCCVUZMNAKT-UHFFFAOYSA-N 446.370 4.119 0 50 IIAA COc1cc(OC)c(OC)cc1CN(C)C[C@H]1CCCN(CCc2ccccc2F)C1 11843240 OKCRNVPJYIMWSF-LJQANCHMSA-N 430.564 4.238 0 50 IIAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(C(=O)CCc2ccncc2)C1 11937508 WIOWKYDNVAWENU-GOSISDBHSA-N 429.948 4.334 0 50 IIAA COc1cc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)c(OC)cc1Cl 13880280 HMPDLNVKYPOICI-RMKNXTFCSA-N 431.989 4.385 0 50 IIAA CCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(C(=O)CCc2scnc2C)C1 15065571 VOAZOPUTBSXUEX-QFIPXVFZSA-N 436.524 4.077 0 50 IIAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)cc2)no1 16400501 SVGRJRVMAREPKH-UHFFFAOYSA-N 429.542 4.329 0 50 IIAA Cc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)Cn1cnc2ccccc2c1=O 20915499 GQMUZADNTBBLTM-MHZLTWQESA-N 448.526 4.361 0 50 IIAA Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1Cl 43197673 AHDFWNJLFALBJP-JTQLQIEISA-N 445.322 4.033 0 50 IIAA O=C(c1cc(=O)c2cc(Br)ccc2[nH]1)N(Cc1ccccc1)C[C@H]1CCCO1 170626258 IDHKZHQGLONYHB-QGZVFWFLSA-N 441.325 4.112 0 50 IIAA Cn1c(=O)ccc2ccc(NC(=O)N(Cc3ccccc3)C[C@H](O)c3ccccc3)cc21 806466425 ZNISNMUTUUKYSW-DEOSSOPVSA-N 427.504 4.306 0 50 IIAA COc1cc(NC(=O)[C@@H](c2cccc(Br)c2)N2CCCC2)cc(OC)c1OC 1352539932 SNFZBUOXRNFPFM-LJQANCHMSA-N 449.345 4.251 0 50 IIAA CC(C)(C)OC(=O)C1(Cc2cn(CC3CCC(C(F)(F)F)CC3)nn2)CCOCC1 1875332767 JKHRHYUKSBSMLB-UHFFFAOYSA-N 431.499 4.328 0 50 IIAA Cc1noc(C)c1[C@H](C)c1nc(-c2cccc(S(C)(=O)=O)c2)nn1CCC(F)(F)F 1875348298 MMUQHSIZXTVPNW-NSHDSACASA-N 442.463 4.058 0 50 IIAA Cc1cc(C)c(-c2nc(NC(=O)c3ccc(=O)n(-c4cnn(C)c4)c3)sc2C)cc1C 2325735750 QXBJLZFOMUGSGL-UHFFFAOYSA-N 433.537 4.180 0 50 IIAA O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)c1cccc(I)c1 1133662 FKCAHHIOCJUFIB-UHFFFAOYSA-N 434.277 4.170 0 50 IIAA Cc1cc(C(=O)Oc2ccccc2NC2=NS(=O)(=O)c3ccccc32)c2ccccc2n1 1150223 PODGWSXFBGSORM-UHFFFAOYSA-N 443.484 4.323 0 50 IIAA O=S(=O)(Nc1nc2ccccc2nc1-n1cnc2ccccc21)c1ccc(Cl)cc1 1184493 HHBQFBOIWXMSTD-UHFFFAOYSA-N 435.896 4.423 0 50 IIAA COCCN(Cc1c(C)nn(C(C)C)c1C)C[C@@H]1CCCN(C2Cc3ccccc3C2)C1 11662016 QZJDIFANILZEQY-QHCPKHFHSA-N 438.660 4.409 0 50 IIAA O=C1CC[C@](CCC(=O)N2CCC[C@H](COc3ccccc3F)C2)(Cc2ccsc2)N1 11782706 HBXZGJZVRBYFIN-CYFREDJKSA-N 444.572 4.176 0 50 IIAA CCC(=O)[C@@H]1CCCN(C(=O)CCc2nnc(C3(c4ccc(Cl)cc4)CCC3)o2)C1 12049490 YWHJUVMCJPRETP-MRXNPFEDSA-N 429.948 4.343 0 50 IIAA COC(=O)c1ccc(CN2CCOc3ccc([C@@](C)(O)COc4ccccc4)cc3C2)cc1 12155438 CDPDKPRMEHFQAB-MHZLTWQESA-N 447.531 4.154 0 50 IIAA COc1cc(NC(=O)CC[C@@H]2CCCN(C(=O)c3cccc(N(C)C)c3)C2)cc(OC)c1 12429800 SLYQYWCJZNKVSX-SFHVURJKSA-N 439.556 4.041 0 50 IIAA COc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)Cn1nc2ccccc2n1 12573140 WISZJAYBDQCOAB-SANMLTNESA-N 437.503 4.096 0 50 IIAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCCCC4)cc3N2)cc1OC 12846763 ZKGQFIBTJCMIIB-KBXCAEBGSA-N 438.450 4.187 0 50 IIAA CCOC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1CN[C@@H](C)c1nccs1 19299822 CFYYFVVDOKJFTB-AWEZNQCLSA-N 439.566 4.480 0 50 IIAA COc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cnn(C)c3C)nc21 20604003 MHQHJMAFQRIFTJ-UHFFFAOYSA-N 447.442 4.180 0 50 IIAA COc1ccc2[nH]c([C@@H]3C[C@H]4CN(Cc5ccccc5OC)C(=O)[C@]45CCCN35)c(C)c2c1 20996631 ZKRFVZOGWCZQFX-UHORWHLBSA-N 445.563 4.432 0 50 IIAA CC(=O)N1N=C(c2ccccc2F)C[C@H]1c1ccccc1NS(=O)(=O)c1ccccc1 239882049 DAADXQROVDOBDX-QHCPKHFHSA-N 437.496 4.324 0 50 IIAA O=C(NC[C@H]1[C@H]2c3ccccc3C[C@H]21)c1ccc(C(=O)NC[C@@H]2[C@H]3Cc4ccccc4[C@H]32)cc1 488716766 SDCOXSDXNHAZIK-PNAMUXFFSA-N 448.566 4.318 0 50 IIAA COc1ccc(-c2cc(C(=O)O[C@@H]3CCO[C@@H]([C@H]4CCOC4)C3)nn2-c2ccccc2)cc1 763095201 INWXJNOLBTYIFK-UWUFEASWSA-N 448.519 4.289 0 50 IIAA CCc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1 1148428 LNIKAGGPLIYQTI-GOSISDBHSA-N 438.549 4.306 0 50 IIAA COC(=O)c1c(N[C@@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl)sc2c1CCC2 6133929 XLWWBJQNVNOMPN-OAHLLOKOSA-N 427.781 4.294 0 50 IIAA CCN(CC)C(=O)[C@@H]1CCCN(C(=O)c2ccc3nc(-c4cccc(OC)c4)oc3c2)C1 11815322 SIQUNIWHHDZQNR-LJQANCHMSA-N 435.524 4.224 0 50 IIAA CCOC(=O)C1(Cc2ccccc2)CCN(Cc2nccn2-c2ccc(OC)cc2)CC1 11818403 YHRAYIYFNKXIHD-UHFFFAOYSA-N 433.552 4.269 0 50 IIAA C[C@H](NC(=O)c1cn(CC2CCCCC2)cc(C(=O)N(C)C)c1=O)c1ccccc1Cl 11840530 MWWZVKWABDHOBG-INIZCTEOSA-N 443.975 4.275 0 50 IIAA COc1ccc(CCN(Cc2sc(N(C)C)nc2Cl)CC2CCN(C)CC2)cc1 12003206 NSDYRABXDDJJQZ-UHFFFAOYSA-N 437.053 4.258 0 50 IIAA COC(=O)[C@H]1CC(=O)N(Cc2ccc3ccccc3c2)C12CCN(Cc1cccs1)CC2 12038166 XDPKTUILSSLARF-HSZRJFAPSA-N 448.588 4.458 0 50 IIAA Cc1ccn(CCC(=O)NCc2nc(-c3ccccc3NC(=O)c3ccccc3)oc2C)n1 12219149 CFLXEAACAKGJQW-UHFFFAOYSA-N 443.507 4.114 0 50 IIAA Cc1cccn2c(CN3CCCC[C@H]3CCCO)c(C(=O)N(C)CCc3ccccc3)nc12 12317856 PIYZFFDZVRUDKU-QHCPKHFHSA-N 448.611 4.084 0 50 IIAA O=C(Cn1nnc(-c2ccc(C(F)(F)F)cc2)n1)Nc1ccc(OC(F)(F)Cl)cc1 12374763 YHNCKISCMTZPAJ-UHFFFAOYSA-N 447.751 4.166 0 50 IIAA CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1ccc(OC)c(OC)c1 17095025 WEYWCUFHSUAHON-UHFFFAOYSA-N 426.542 4.330 0 50 IIAA CCCCCCNc1ccc(NS(=O)(=O)c2ccsc2C(=O)OC)c(OC)c1 86032120 MRWCGEOYGFZZCJ-UHFFFAOYSA-N 426.560 4.336 0 50 IIAA CCCc1ccc(OC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2)cc1 239310092 IBAQSEAFAKHGLJ-MRIDXKINSA-N 427.500 4.416 0 50 IIAA O=C(O[C@H]1CCCCc2c(Br)cccc21)C1CCN(c2cnccn2)CC1 253419325 MSKFBJTUJQHMMO-IBGZPJMESA-N 430.346 4.466 0 50 IIAA O=C(CSc1nc2ccccc2s1)N[C@H](CO)c1ccccc1OC(F)(F)F 794261129 PKSNBWDXYXPDLY-CYBMUJFWSA-N 428.457 4.137 0 50 IIAA COc1cc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C)cc(OC)c1OC 888090188 HSUUKAYIQWKEAY-NRFANRHFSA-N 447.491 4.054 0 50 IIAA Cc1cc(C)cc([C@@H](NC(=O)OC(C)(C)C)C(=O)N2CCN(c3ccc(F)cc3)CC2)c1 1875315189 KVRRYKLCLKSMQY-JOCHJYFZSA-N 441.547 4.357 0 50 IIAA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)/C=C/c4ccccc4)cc3n2)cc1 1181108 QQIJZLTVWNJFOT-MDWZMJQESA-N 443.532 4.264 0 50 IIAA CCOc1ccc(N(CCCCO)C(=O)NC(=O)c2ccc(C)c(Br)c2)cc1 3017026 SJUVLDZOEIWRFH-UHFFFAOYSA-N 449.345 4.285 0 50 IIAA CCOC(=O)c1ccc(NC(=O)[C@@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)cc1 4821426 VILWSOWVWZMYKA-ZNWBTVJYSA-N 426.557 4.159 0 50 IIAA O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)nc1 4891663 UQUKXZXZOLIAKB-UHFFFAOYSA-N 433.596 4.479 0 50 IIAA C[C@@H](NC(=O)c1cn(CC2CCCCC2)cc(C(=O)N(C)C)c1=O)c1ccccc1Cl 11840529 MWWZVKWABDHOBG-MRXNPFEDSA-N 443.975 4.275 0 50 IIAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)c3cc(OC)ccc3OC)C2)c(C)c1 12028304 HPUVDXYJAFAOTE-GOSISDBHSA-N 440.540 4.292 0 50 IIAA COCCN(Cc1ccc(OC)c(OC)c1)CC1CCN(Cc2ccccc2F)CC1 12074319 CTEWTGOKZRNIAP-UHFFFAOYSA-N 430.564 4.204 0 50 IIAA CCOc1cc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)ccc1O 12074666 KFNICQFIKVODCA-WXVUKLJWSA-N 426.944 4.382 0 50 IIAA CSc1ccc(CN2CCC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1 12754078 NUMBKYSKIRLNLO-NRFANRHFSA-N 438.641 4.145 0 50 IIAA COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c(OC)c1 16310542 LEYJHBZPRAKEML-UHFFFAOYSA-N 426.494 4.065 0 50 IIAA COc1ccc(CCN2CCC[C@@H](CN(C)Cc3cc(OC)c(O)cc3Cl)C2)cc1 55088725 OJCZAMAUSOTESH-IBGZPJMESA-N 432.992 4.449 0 50 IIAA C[C@H]1C[C@@H](C)CN(C(=O)c2cc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)ccc2Cl)C1 101172147 JIDZJTLPNGYJFY-YVSFHVDLSA-N 427.010 4.125 0 50 IIAA Cc1c(C(=O)N[C@@H](c2ccc(Br)cc2)[C@@H](C)CO)cnn1-c1ccccc1 253433226 UGZILRZQMSHNLC-VBKZILBWSA-N 428.330 4.043 0 50 IIAA CC[C@@H](CC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1c1nccn1C)c1ccccc1 328590623 UXXCHQCFFVYXRE-ICSRJNTNSA-N 426.561 4.124 0 50 IIAA CC(=O)Nc1cccc2c1ccn2CC(=O)N[C@H](c1ccccc1)c1nc2ccccc2[nH]1 334161166 VKFUFJZGRPMDGJ-RUZDIDTESA-N 437.503 4.382 0 50 IIAA Cc1c(NC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)cccc1C(F)(F)F 471848524 FMJIJBMNTCTVKV-UHFFFAOYSA-N 444.450 4.192 0 50 IIAA COc1ccc(Cc2nn3c(CSCCc4ccccc4)nnc3s2)cc1OC 1772491228 WNCKNMBQCXGWGI-UHFFFAOYSA-N 426.567 4.270 0 50 IIAA Cc1ccc([C@H](OC[C@H](O)CN2CCc3cc(C(=O)N(C)C)ccc32)c2ccccc2)cc1 1875264730 ZDACSIHJDVLCPP-XNMGPUDCSA-N 444.575 4.226 0 50 IIAA C[C@@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)Nc1cccc(C(=O)NCc2cccs2)c1 2325737131 DTZCSOGMNDERTB-WZONZLPQSA-N 448.592 4.320 0 50 IIAA CC(C)(C)NS(=O)(=O)c1cccc(-c2nc(Cc3ccc(C(F)(F)F)cc3)no2)c1 2325849799 ATYZXOVOEFTMDG-UHFFFAOYSA-N 439.459 4.423 0 50 IIAA CCc1[nH]nc(C(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N2[C@H]3CC2CCCCC2)c1C 2356162919 UAGRNYYHSYGEII-WAGURGNTSA-N 426.605 4.093 0 50 IIAA C[C@H](C(=O)Nc1ccccc1F)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 784302 BNSUNPAHWTZUPL-MRXNPFEDSA-N 428.485 4.411 0 50 IIAA COC(=O)c1ccc(NC(=O)CSc2nnc(SCc3ccccc3)s2)cc1 1833661 QGEXZSPJZYTYES-UHFFFAOYSA-N 431.564 4.348 0 50 IIAA CCOc1ccc(CNC(=O)c2cc3c(=O)n(Cc4cccs4)ccc3nc2C)cc1 8605399 OFMZNPDMIKNTQH-UHFFFAOYSA-N 433.533 4.143 0 50 IIAA COc1ccc(CC(=O)Nc2ccc3c(c2)C(=O)N(c2cccc(C)c2C)C3=O)cc1OC 10060517 OKCNNHHTUUCIOP-UHFFFAOYSA-N 444.487 4.302 0 50 IIAA O=C(CCCc1ccccc1)Nc1ccnn1C1CCN(C(=O)c2ccccc2F)CC1 11873936 DZXQKHQYQLIHFC-UHFFFAOYSA-N 434.515 4.461 0 50 IIAA CCOC(=O)C1CCN(C(=S)Nc2sc(-c3ccccc3)cc2C(=O)OC)CC1 17098081 XMJRYZVXGFGIEQ-UHFFFAOYSA-N 432.567 4.174 0 50 IIAA O=C(c1nc2ncccn2n1)N(Cc1cccc(OCCc2cccs2)c1)C1CCCC1 299797758 ORLHWIKOWAJWQV-UHFFFAOYSA-N 447.564 4.392 0 50 IIAA O=C(c1ccc(CSc2ccccn2)cc1)N1CCc2nc[nH]c2[C@H]1c1ccccn1 827972475 JLGWFRGKFXUHJP-HSZRJFAPSA-N 427.533 4.280 0 50 IIAA O=C(OCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2)c1nnc(O)c2ccccc12 952962068 ZAYMXDRXSORSNG-XMMPIXPASA-N 432.407 4.439 0 50 IIAA CC(=O)Nc1sc(NC(=O)[C@H]2CCCCN2Cc2cccnc2)nc1-c1ccccc1 1342931804 LIXSEKAFAJWMFD-LJQANCHMSA-N 435.553 4.157 0 50 IIAA CC(C)CNC(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1 2489054 FMWWVYYHLQOXDB-UHFFFAOYSA-N 427.448 4.146 0 50 IIAA CN1C(=O)C2(c3ccccc31)c1c(c3ccccc3oc1=O)Oc1c2c(=O)oc2ccccc12 8448923 DGVHLNJZBMYUCR-UHFFFAOYSA-N 449.418 4.316 0 50 IIAA COc1c(Br)cc2c(cc(C)n2-c2ccccc2)c1OC[C@H](O)CNC(C)C 8453910 ZZFSPKWKDVFDKP-QGZVFWFLSA-N 447.373 4.448 0 50 IIAA CCOC(=O)C1(C[C@H]2CCCCO2)CCN(Cc2nccn2-c2cccc(C)c2)CC1 11819612 FIEHDHMPSWTMQY-JOCHJYFZSA-N 425.573 4.285 0 50 IIAA COCc1ccc(CN(CC2CCN(Cc3ccccc3F)CC2)C[C@H]2CCCO2)o1 12431369 QDHPGEPGOTVXHU-JOCHJYFZSA-N 430.564 4.458 0 50 IIAA Cc1ccc2nc(OCc3ccccc3Cl)c(CN[C@@H]3CCS(=O)(=O)C3)cc2c1 15067125 HYDPCVBNPRSRCV-LJQANCHMSA-N 430.957 4.052 0 50 IIAA O=C(c1cccc(C(F)(F)F)c1)[C@@H]1CCCN(Cc2ccc(N3CCNC3=O)cc2)C1 20915899 CNYICNUXUQXVIC-GOSISDBHSA-N 431.458 4.330 0 50 IIAA C/C=C(/C)C(=O)O[C@@H]1[C@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C 33833381 UFUVJROSOIXJGR-IULGZIFLSA-N 428.481 4.472 0 50 IIAA biogenic,in-vitro CC1(C)CC(NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)O)CC(C)(C)N1[O] 104841174 FAQWDTRJLKQJBN-UHFFFAOYSA-N 437.516 4.347 0 50 IIAA COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H](c3ccc(OC)cc3)[C@H]2C(=O)O)cc1 109794891 KPCHLBZWEYWCDF-IKGGRYGDSA-N 429.519 4.133 0 50 IIAA O=S(=O)(Nc1ccc(C(F)(F)F)nc1Br)c1ccccc1OC(F)F 225605960 BAPSPEHRUUBGOM-UHFFFAOYSA-N 447.179 4.265 0 50 IIAA C[C@@H]1CC[C@H](O)[C@H]([C@H]2CCCCN2Cc2csc(-c3ccc(S(C)(=O)=O)cc3)n2)C1 252489389 JPUUZIVPOXBCIV-ZJMJOCHXSA-N 448.654 4.365 0 50 IIAA COc1cccc(NC(=O)COc2ccc(-c3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c1 1326107816 MOKXGKJWDBKIDE-UHFFFAOYSA-N 445.431 4.158 0 50 IIAA Cc1onc(-c2ccc(C(F)(F)F)cc2)c1C(=O)NCc1ccc(CN2CCOCC2)o1 1875252964 CSPIKEBEAKRBTA-UHFFFAOYSA-N 449.429 4.024 0 50 IIAA Cc1ccc2cccc(C(=O)N3CCC[C@H](CCNC(=O)c4ccncc4C)CC3)c2n1 1875327428 WGXGPTXWMIJNOM-HXUWFJFHSA-N 430.552 4.309 0 50 IIAA CC(C)(C)OC(=O)Nc1ccc(Cl)c(C(=O)NCc2nc(-c3cccnc3)no2)c1 1875352451 HUHARZLSPUVVQL-UHFFFAOYSA-N 429.864 4.062 0 50 IIAA C[S@@](=O)(=NC(=O)C[C@H]1CCC(F)(F)C1)C1CCN(C(=O)c2ccc(CF)cc2)CC1 2332239050 USYDDSSRCBBZMN-JTBPQFFMSA-N 444.519 4.211 0 50 IIAA Cc1ccc(C)c(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2Cc2ccco2)c1 1462807 KMSCHDSDMUEMEU-OAQYLSRUSA-N 433.533 4.428 0 50 IIAA CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1cnccn1 2356323 GLUAXBGQPUZKIJ-UHFFFAOYSA-N 442.854 4.158 0 50 IIAA Cc1cccc(-c2nnc(SCC(=O)Nc3c(F)c(F)c(F)c(F)c3F)n2C)c1 2531701 UDWTYCSAPPKWKS-UHFFFAOYSA-N 428.386 4.217 0 50 IIAA CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(C)c2)cc1 3137151 NBXVUYMDIIZUKS-UHFFFAOYSA-N 447.520 4.441 0 50 IIAA COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCCC(=O)O)cc1 4178289 FEBYDEFNNKEBIZ-IBGZPJMESA-N 445.313 4.390 0 50 IIAA CCOC(=O)c1c(NS(=O)(=O)c2ccc(OC)c(Cl)c2)sc2c1CCCC2 6480559 RRUTVPBCJQKLRP-UHFFFAOYSA-N 429.947 4.266 0 50 IIAA COc1cc(C(=O)Oc2ccc3c(OC)c4ccoc4nc3c2OC)cc(OC)c1OC 8398941 HPTABMIUROHMOU-UHFFFAOYSA-N 439.420 4.243 0 50 IIAA biogenic CCOC(=O)c1c(NC(=O)CSc2nc(SC)ns2)sc2c1CCCC2 8436824 JFGWEDRRULQFSC-UHFFFAOYSA-N 429.614 4.108 0 50 IIAA CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccc(C)o2)CCO3)C1 11911160 LDXQQYKCLFPFHV-JOCHJYFZSA-N 439.600 4.063 0 50 IIAA COc1ccc(C(=O)N(Cc2cccc(OC[C@@H]3CCOC3)c2)Cc2ccccn2)cc1 11913127 ZLUVBQRZSBYBJE-OAQYLSRUSA-N 432.520 4.348 0 50 IIAA CN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(C(=O)COc2ccccc2)CC1 12152231 ALTAIULUHICPRB-HHHXNRCGSA-N 443.591 4.442 0 50 IIAA CCOC(=O)c1nn(CCCc2ccccc2)c2c1CN(Cc1nc3ccccc3[nH]1)CC2 14743478 RYLAGWYXHMHDEX-UHFFFAOYSA-N 443.551 4.127 0 50 IIAA Cc1c(CN2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3cccs3)CC2)cnn1C 14888440 BQFHZMVYOPEGFQ-QHCPKHFHSA-N 436.625 4.386 0 50 IIAA COC(=O)c1cccc(C(=O)NC[C@@H]2Cc3cc(-c4ccccc4C(C)=O)ccc3O2)c1 14989564 GPKHBUDYLXHQEU-NRFANRHFSA-N 429.472 4.076 0 50 IIAA O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)C1CCN(Cc2ccc(CO)o2)CC1 15065196 VRYIJVXYZOCEBG-UHFFFAOYSA-N 430.508 4.166 0 50 IIAA CC(C)Oc1ccc(CN2CCN(CC(=O)NC3CCC(C(C)(C)C)CC3)CC2)cc1 22751975 RGPSTGYAZXXCOQ-UHFFFAOYSA-N 429.649 4.313 0 50 IIAA C[C@@H](c1nc2ccccc2s1)N(C)CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 248006206 ONHKFYKOVFBFCW-LPHOPBHVSA-N 437.565 4.424 0 50 IIAA COc1ccc(-c2[nH]nc(C)c2CC(=O)N[C@@H](c2nc3ccccc3n2C)C(C)C)cc1 252483364 DZQFAMVAMLDOKD-HSZRJFAPSA-N 431.540 4.336 0 50 IIAA O=C(N1CCC[C@@]2(CCC[C@H]2O)C1)C1(c2ccccc2)CCN(Cc2ccccc2)CC1 1704328227 LPETWRMLDOMSTO-VPUSJEBWSA-N 432.608 4.374 0 50 IIAA CC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(Br)c(Cl)cc23)CC1 1774020816 WKUMTSOYOFGRSM-UHFFFAOYSA-N 445.720 4.242 0 50 IIAA Cc1sc2nc(-c3cccs3)nc(N3CC[C@H](c4cc(O)nc(O)n4)C3)c2c1C 2325824678 MDDRDSFJMFLXRE-LBPRGKRZSA-N 425.539 4.232 0 50 IIAA Cc1ccc([C@@H](C(=O)NS(=O)(=O)c2c(C)cc(Br)cc2C)C2CC2)cc1 2325841895 IZVROIAUVVVLKF-GOSISDBHSA-N 436.371 4.373 0 50 IIAA Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)ccc1Cl 676879 BTEFNEALWMDTLI-UHFFFAOYSA-N 436.961 4.231 0 50 IIAA Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 968279 GXPHKUHSUJUWKP-DVECYGJZSA-N 441.549 4.374 0 50 IIAA biogenic,world O=C(NCc1ccc2c(c1)OCO2)c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F 1060658 OAPKLTLCNFTHQD-QFBILLFUSA-N 444.413 4.202 0 50 IIAA Cc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=O)c1nn(C)cc1Br 2743538 BFSZEGZXYCKVJL-UHFFFAOYSA-N 440.704 4.089 0 50 IIAA COc1cc(Br)c(C[C@@H]2c3cc(OC)c(OC)cc3CCN2C)cc1OC 5004124 LGEHGMJWQAKLLI-QGZVFWFLSA-N 436.346 4.255 0 50 IIAA biogenic,in-vitro CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)cc1OC 6577348 NPNCEYPLLSDNDA-JOCHJYFZSA-N 428.444 4.345 0 50 IIAA COc1cc(-c2ccc(Cl)cn2)cc2c1OCCN(S(=O)(=O)c1ccc(F)cc1)C2 11813899 FYAPYTCUNLVXPM-UHFFFAOYSA-N 448.903 4.133 0 50 IIAA COc1ccc(F)c(CN2CCC[C@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c1 11998537 LONLIGMKIJHSPP-GOSISDBHSA-N 444.547 4.160 0 50 IIAA O=C(c1cc(COc2ccc(-n3cncn3)cc2)on1)N(Cc1ccccc1)CC1CCC1 12225779 ULHLEKRARMWRSD-UHFFFAOYSA-N 443.507 4.277 0 50 IIAA COc1ccc(OC2CCN(C(=O)C3CC3)CC2)c(C(=O)N[C@H](C)c2ccc(F)cc2)c1 12386773 OGPCAAPBIGIPLJ-MRXNPFEDSA-N 440.515 4.105 0 50 IIAA COc1ccccc1N1CCN(C(=O)CSCc2ccc(Br)cc2)CC1 14154478 WHDQEEIIXINBMS-UHFFFAOYSA-N 435.387 4.040 0 50 IIAA CC(=O)c1ccccc1-c1ccc2c(c1)C[C@@H](CNC(=O)CCc1ccc3c(c1)OCO3)O2 14991206 UBPSPARKMIHSDU-NRFANRHFSA-N 443.499 4.337 0 50 IIAA CC(=O)Nc1cc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3cccc(Cl)c3C)n2)ccc1C 16649803 KQJTUNZRSBZZIT-HNNXBMFYSA-N 438.915 4.339 0 50 IIAA CC1=C(C)C[C@H](C(=O)Nc2sc3c(c2C(=O)NC2CC2)CC[C@@H](C)C3)[C@@H](C(=O)O)C1 17097104 RQOCKONQWNUXKZ-NVGVWMPQSA-N 430.570 4.151 0 50 IIAA Cc1cccc(NC(=O)[C@H]2CCCN(C(=O)c3ccc4[nH]c5c(c4c3)C[C@@H](C)CC5)C2)n1 195627018 UORDRVQYZRHCLW-LPHOPBHVSA-N 430.552 4.487 0 50 IIAA Cc1noc(C)c1CSCC(=O)N1C[C@@H](NC(=O)OC(C)(C)C)[C@H](c2ccccc2)C1 225723445 JLRFHHCRWDHZBM-AZUAARDMSA-N 445.585 4.044 0 50 IIAA Cc1nn(CC(F)(F)F)c(C)c1[C@H](C)N[C@@H](C)C[C@H]1COCCN1C(=O)OC(C)(C)C 230251686 NVLHNRBGXRTCBC-ZQIUZPCESA-N 448.530 4.127 0 50 IIAA O=C(NS(=O)(=O)c1cnc(Cl)c(Cl)c1)[C@H]1C[C@H]1c1cccc(C(F)(F)F)c1 241135452 JPKUECXRWBMFHY-RYUDHWBXSA-N 439.242 4.016 0 50 IIAA CCOC(=O)c1c(NC(=O)CN2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c2cc(OC)ccc2n1C 245312050 RZZYYEPAEZYLPZ-CPJLOUKISA-N 441.572 4.203 0 50 IIAA O=C(N[C@H]1CCCOCC1)c1cc(-c2ccncc2)nc2ccc(Br)cc12 776383257 KANNDFKENPYEEA-INIZCTEOSA-N 426.314 4.358 0 50 IIAA 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)N5[O] 1772492767 HSNHEWPTHWDUDJ-VEPACPOVSA-N 434.597 4.084 0 50 IIAA CSC1(C(=O)N[C@@H](CNC(=O)c2cccc3[nH]ncc23)c2ccc3ccccc3c2)CC1 1875361125 PQRJMBQXKFHACI-QFIPXVFZSA-N 444.560 4.199 0 50 IIAA Cc1cc2c(C(=O)N[C@@H]3CCN(C(=O)c4ccnc(F)c4Cl)[C@@H](C)C3)cccc2o1 1875382985 ANURWHMSCLWWCA-GXTWGEPZSA-N 429.879 4.352 0 50 IIAA O=C(N=[S@]1(=O)CCCN(C(=O)c2cscc2C(F)F)CC1)[C@H]1C[C@H]1C1CCCC1 2332238798 MAZQXAPFCAHWTJ-VYMQAWTISA-N 444.569 4.353 0 50 IIAA CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 1118462 BZCHMDZZGSWXJO-HXUWFJFHSA-N 430.888 4.119 0 50 IIAA C[C@@H](C(=O)NCc1ccc(Cl)cc1Cl)N(c1ccc(Cl)cc1)S(C)(=O)=O 2880925 RWZPWTYAUGTURP-NSHDSACASA-N 435.760 4.118 0 50 IIAA CCOCc1cc(CN2CCC[C@@H](N3CCN(c4ccccc4F)CC3)C2)ccc1OC 19733172 CHSZDBVHLCYGMB-HSZRJFAPSA-N 441.591 4.157 0 50 IIAA CC[C@H](C)CNc1cnc2c(c1)c(NC(=O)[C@H](C)CC)c(C(=O)OC)n2C[C@@H]1CCCO1 104471326 WRKNTVLFHOIIKL-JZXOWHBKSA-N 444.576 4.445 0 50 IIAA Cc1cc(OC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c2)ccc1Cl 239235883 WXRYYMGOTHPHRG-OVMLJTRSSA-N 433.891 4.425 0 50 IIAA CCCOc1ccc(OCC(=O)N[C@H](C)c2cc(F)ccc2N2CCN(CC)CC2)cc1 303177755 ZQJQDAVQJYGWOY-LJQANCHMSA-N 443.563 4.013 0 50 IIAA Cn1nc(C(F)F)c2cc(C(=O)N[C@@H]3CCCN(Cc4c(F)cccc4F)C3)sc21 472098268 RMEVPDOMAJUMTK-LLVKDONJSA-N 440.466 4.245 0 50 IIAA C[C@@H]1Cc2ccccc2N1C(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@@]2(C1)OCc1ccccc12 474444023 GJBJEPWYEVRKPA-FQXCSDCKSA-N 444.575 4.429 0 50 IIAA C[C@]1(c2ccccc2)C[C@@H]1NC(=O)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 743084619 RWVNNNPBXLHIAY-XUZZJYLKSA-N 434.565 4.498 0 50 IIAA O=C([C@@H]1CCO[C@H]1c1cnn(-c2ccccc2F)c1)N1CCCc2c(F)cc(F)cc21 1875329408 UMZIESQCMGZQGC-VGSWGCGISA-N 427.426 4.347 0 50 IIAA C[C@@H](O)CCN(Cc1nc(Nc2ccc(F)cc2)[nH]c(=N)n1)[C@H](C)c1ccccc1Cl 1875334737 BKICMYXSIKMLKI-HUUCEWRRSA-N 444.942 4.154 0 50 IIAA CCc1cnc(Cl)[nH]c1=N[C@@H]1CC[C@H]2CN(C(=O)C3(Cc4ccccc4)CC3)C[C@H]2C1 1875336414 CXJYGPUHUDWKKG-PWRODBHTSA-N 439.003 4.176 0 50 IIAA COc1ccc(Br)c2[nH]c(C(=O)NC3CCN(Cc4ccsc4)CC3)cc12 2325731324 LZUVSHWRGNHZAB-UHFFFAOYSA-N 448.386 4.395 0 50 IIAA O=C(c1ccc(SCc2cn3ccccc3n2)cc1)N1CC[C@@H](OCc2cccnc2)C1 2325744756 VZQVFIQRHVHQHE-JOCHJYFZSA-N 444.560 4.453 0 50 IIAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCc2ccccc2C1 785602 DQYNIEUXZCCMBJ-UHFFFAOYSA-N 440.952 4.120 0 50 IIAA CC(C)c1ccc(N(CC(=O)NCc2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1 879992 JJUSABNRTAMSQB-UHFFFAOYSA-N 429.369 4.199 0 50 IIAA Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3cc4c(cc3Cl)OCO4)ccc12 2150132 CKYCEFTUODMZKE-UHFFFAOYSA-N 430.840 4.388 0 50 IIAA biogenic CCOc1ccc(NC(=S)N[C@@H](NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)cc1 2707005 UWDUGNMNZBMFDZ-GFCCVEGCSA-N 426.797 4.230 0 50 IIAA COc1ccc(CN2CCC[C@H](CCC(=O)N(C)C3CCN(C)CC3)C2)c2ccccc12 11933165 YSHHYWFRBSENMH-OAQYLSRUSA-N 437.628 4.393 0 50 IIAA CCOC(=O)N1CCC(N(CC(C)C)CC2CCN(Cc3ccccc3OC)CC2)CC1 12703796 KVHODWWMJMKROL-UHFFFAOYSA-N 445.648 4.486 0 50 IIAA Cc1ccc(C(=O)NCCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 16426823 QJIZILFJARSUID-UHFFFAOYSA-N 441.575 4.049 0 50 IIAA CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(OC)c(OC)c3)N2C1=O 23550037 WUQWHTANBXFKFN-AUSIDOKSSA-N 433.508 4.264 0 50 IIAA COc1ccccc1CCC(=O)N[C@@H]1CCCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)C1 169753427 REIOIBHQGOVVBI-HXUWFJFHSA-N 438.959 4.457 0 50 IIAA Cc1ccc(C(=O)[C@H](C)Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cc2)cc1 239309756 HVICCJPSRQZCRL-GIYXBHJWSA-N 427.500 4.203 0 50 IIAA O=C(NC(=Cc1cccc(Oc2ccccc2)c1)C(=O)N1CCOCC1)c1ccccc1 1857524700 OBJBNRRRVFHJDE-UHFFFAOYSA-N 428.488 4.109 0 50 IIAA COc1ccc(NC(=O)Nc2sc3nc4n(c(=O)c3c2C)CC[C@@H](C)CC4)cc1OC 8605161 KFSQKUSQSCIRGB-LBPRGKRZSA-N 442.541 4.400 0 50 IIAA Cc1cc(Cl)ccc1C(=O)[C@@H]1CCCN(C(=O)c2ccccc2N2CCOCC2)C1 11667954 NCUZBYLRTQWSJZ-GOSISDBHSA-N 426.944 4.220 0 50 IIAA Cc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)[C@H]3CCCO3)CC2)c1 14970614 XHLMDNMCHHUEMZ-HSZRJFAPSA-N 428.536 4.399 0 50 IIAA CSc1ncc(CN(CCN2CCCCC2)C[C@@H]2CCCN(C3CCCC3)C2)cn1 20906520 UEOSNWPBVQJZGG-NRFANRHFSA-N 431.694 4.141 0 50 IIAA Cc1ccc(C2=NN(C(=O)c3cccs3)[C@H](c3ccccc3NS(C)(=O)=O)C2)cc1 252489108 JFONPMVSYJXIRI-FQEVSTJZSA-N 439.562 4.420 0 50 IIAA Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1NC(=O)c1ccc2c(c1)C(C)(C)CCC2(C)C 464050105 CRJQJKOVWNIFTM-GOSISDBHSA-N 443.613 4.461 0 50 IIAA O=C(c1cccc(Oc2cccc(C(F)(F)F)c2)c1)N1CCN(C2CCOCC2)CC1 474466946 CNYWSRYSERPKTL-UHFFFAOYSA-N 434.458 4.435 0 50 IIAA COc1cc(OC)cc([C@@H](NC(=O)N2CCCc3cc(F)cc(C)c32)c2nccn2C)c1 1875264292 MTRWIUKOIDFXPV-OAQYLSRUSA-N 438.503 4.137 0 50 IIAA CCc1ccc(-n2c(CSc3nnnn3-c3ccccc3)nc3ccccc3c2=O)cc1 715095 QCTYYZCCDFUOBY-UHFFFAOYSA-N 440.532 4.216 0 50 IIAA O=C(Nc1ccccc1F)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 1128920 GZEXEARHWZMERO-UHFFFAOYSA-N 431.316 4.172 0 50 IIAA C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(Br)cc3)cc2)C1 1164500 SVGGTXRMNAWXAD-CQSZACIVSA-N 437.359 4.122 0 50 IIAA CC[C@H](C)CN1CCC2(CC1)C(=O)N(CCCc1cccnc1)C(=O)N2Cc1ccccc1 14531915 OYSYADZZUTUVLG-QFIPXVFZSA-N 448.611 4.359 0 50 IIAA O=C(Nc1ccc(-n2cccn2)cc1)C1CCN(Cc2cnn(-c3cccc(F)c3)c2)CC1 19731728 XQCDDJGYBVGZJE-UHFFFAOYSA-N 444.514 4.048 0 50 IIAA CCCCN1C(=O)[C@@H]2[C@@H](C(=O)c3ccc(C)cc3)N3c4ccccc4C(C)=C[C@@H]3[C@@H]2C1=O 248214177 FOARPMTZBABSKS-SBFWRKJZSA-N 428.532 4.253 0 50 IIAA COc1cccc(CCC(=O)N2CCC(n3c([C@H]4CCCO4)nc4cccnc43)CC2)c1 299762320 UDAPBNZLISRNOY-JOCHJYFZSA-N 434.540 4.088 0 50 IIAA COc1ccc([C@H](CC(=O)NCCCNc2ccccc2)c2cc3c(cc2O)OCO3)cc1 824655266 ZXFXMJZMSIACAO-NRFANRHFSA-N 448.519 4.270 0 50 IIAA biogenic Cc1ccccc1C(=O)N[C@@H](c1nc(Cc2ccc3c(c2)OC(F)(F)O3)no1)C(C)C 1875327333 VPBCWLKARUMCJC-LJQANCHMSA-N 429.423 4.417 0 50 IIAA O=C(c1ccc(C(F)(F)F)c(O)c1)N1CCC(Cc2noc(-c3cscn3)n2)CC1 1875358922 NGICOPDXBPGIGK-UHFFFAOYSA-N 438.431 4.012 0 50 IIAA CCN(CC)CCOc1ccc(-c2noc(CCCn3cnc4ccccc43)n2)cc1OC 2325736148 ZAYCERAJIMYZKV-UHFFFAOYSA-N 449.555 4.448 0 50 IIAA CC(C)NC(=O)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 674775 GJNKCVILJLUVAW-ZIAGYGMSSA-N 431.256 4.444 0 50 IIAA CCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2ccc(OCC)cc2)cc1 1134843 UVQFNMIAAPFDNC-UHFFFAOYSA-N 433.526 4.313 0 50 IIAA O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1 1181587 XZASIKUWFINJQC-FPYGCLRLSA-N 436.364 4.356 0 50 IIAA aggregator Cc1ccc(OCCN(C)C(=O)[C@@H]2CC23CCN(Cc2ccc(F)cc2F)CC3)cc1 12098517 JOJJPXDSNHZHJO-QFIPXVFZSA-N 428.523 4.413 0 50 IIAA COc1cc(CN(Cc2cccnc2)C(=O)c2cccc(F)c2)ccc1O[C@H]1CCOC1 12152554 GNGYDFMFPZNFSU-QFIPXVFZSA-N 436.483 4.240 0 50 IIAA Cc1cnc(SCc2ccccn2)nc1[C@H]1CCCN(C(=O)Cc2c(C)noc2C)C1 12183193 FEJJOJDIQVLJPY-SFHVURJKSA-N 437.569 4.026 0 50 IIAA CN(C)CCCN(CC1CCN(C2Cc3ccccc3C2)CC1)C(=O)[C@H]1CC12CCCC2 12193837 UGPSTEQOXFEYRG-AREMUKBSSA-N 437.672 4.226 0 50 IIAA Cc1ccccc1-c1cn[nH]c1[C@@H]1CCCN(C(=O)c2cn(C)c3ccccc3c2=O)C1 12217415 VICSUKBPPORHTR-GOSISDBHSA-N 426.520 4.257 0 50 IIAA O=C(C1CCN(Cc2c(F)cccc2Cl)CC1)N1CCN(c2ccccc2F)CC1 13940555 KJUXOUALXMYGMO-UHFFFAOYSA-N 433.930 4.179 0 50 IIAA Cc1nccn1-c1ccc(NC(=O)[C@H]2CCCN(Cc3ccc4nsnc4c3)C2)cc1 15063792 JSGACFNCXINNLO-SFHVURJKSA-N 432.553 4.036 0 50 IIAA COC(=O)c1ccc(NC(=O)/C(=C\C=C\c2ccccc2)NC(=O)c2ccccc2)cc1 15767651 OYXCNWVKWPBZTK-OBRGUKLBSA-N 426.472 4.439 0 50 IIAA CC1=C(C)C[C@H](C(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)[C@@H](C(=O)O)C1 17098097 LFSGXKDCVQJAGS-KBMXLJTQSA-N 432.586 4.384 0 50 IIAA COc1ccc2cc(/C=C3/N=C(c4ccccc4Cl)OC3=O)c(N3CCOCC3)nc2c1 18164973 DAVUIYPXCIBWQP-FYJGNVAPSA-N 449.894 4.078 0 50 IIAA COc1ccc(NC(=O)c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)c(OC)c1 20241823 WZOZUPGCYJAQDF-UHFFFAOYSA-N 445.563 4.274 0 50 IIAA Cc1ccnc(S[C@H]2C[C@@H](C(=O)NC(C)C)N(Cc3cccc(C(F)(F)F)c3)C2)n1 59343311 QSVHBCANOHVIER-ROUUACIJSA-N 438.519 4.064 0 50 IIAA COc1ccccc1N(C1CCN(C)CC1)S(=O)(=O)c1ccc(C)c(C(F)(F)F)c1 170617406 XFQJVKOXXIHBIT-UHFFFAOYSA-N 442.503 4.312 0 50 IIAA CCOc1ccc(N2C(=O)c3ccc(C(=O)N4CCc5cc(F)ccc54)cc3C2=O)cc1 225772674 YXHLVXLNRJMROS-UHFFFAOYSA-N 430.435 4.228 0 50 IIAA O=C(COc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1)c1ccc(Cl)cc1 239175819 QRDLPSZMMSSSQB-UCHKQQSZSA-N 433.891 4.159 0 50 IIAA Cc1cc(OC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2)ccc1Cl 239235884 WXRYYMGOTHPHRG-UALGEBADSA-N 433.891 4.425 0 50 IIAA Cc1ccc(-n2ncc(C(=O)N(C)Cc3c(C)nn(C)c3Cl)c2C(F)(F)F)cc1 328594339 CYPOSWGHQWQFOD-UHFFFAOYSA-N 425.842 4.167 0 50 IIAA O=C(NC[C@H]1CCCN(C(=O)[C@H]2SCCc3ccccc32)C1)Nc1cccc(F)c1 463537409 LHKOMXZKHDKIIN-IERDGZPVSA-N 427.545 4.216 0 50 IIAA O=C(NCC1CC1)[C@H]1CCCN(C(=O)c2ccc3ncn(-c4ccc(Cl)cc4)c3c2)C1 483296611 HGTBMZWCSCFALT-SFHVURJKSA-N 436.943 4.057 0 50 IIAA O=C(c1ccc(COc2ccc(I)cc2)o1)N1CCCCCC1 1083389 IWDXBFFKWRFMML-UHFFFAOYSA-N 425.266 4.479 0 50 IIAA COc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2cc(C)cc(C)c2)n1C 2880123 GIOHHKBFFHMLNO-UHFFFAOYSA-N 446.960 4.404 0 50 IIAA Cc1cccc(N(CC(=O)NCCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 2990038 KQTGCSDMFSUZRQ-UHFFFAOYSA-N 442.968 4.203 0 50 IIAA CC(C)Oc1cccc(C(=O)[C@@H]2CCCN(Cc3cn(CC(N)=O)c4ccccc34)C2)c1 11817445 MHQKFKXPZLTYQA-HXUWFJFHSA-N 433.552 4.009 0 50 IIAA COc1cc(CN2CCC(CCC(=O)NCc3cccc(Cl)c3)CC2)cc2c1OCO2 11844630 VPWQBDSMDZLOLW-UHFFFAOYSA-N 444.959 4.386 0 50 IIAA O=C(CCCc1ccccc1)Nc1cccc(N2CCC(N3CCC[C@@H](CO)C3)CC2)c1 11972206 UJEIEZLPMOFABI-HSZRJFAPSA-N 435.612 4.321 0 50 IIAA C[C@@]1(C2CCN(Cc3c(F)cccc3Cl)CC2)NC(=O)N(Cc2ccsc2)C1=O 12100069 MGRZICVLTCCBFT-NRFANRHFSA-N 435.952 4.263 0 50 IIAA CCOc1ccc(CN(CC)C[C@@H]2CCCN(CCc3cccc(F)c3)C2)cc1CO 12386212 BIHWMLFAVTXFRB-QHCPKHFHSA-N 428.592 4.493 0 50 IIAA O=C(NC1CCCC1)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(CCc2ccccc2)C1 14541716 IYVOZFVWCPBJRU-LEWJYISDSA-N 437.559 4.004 0 50 IIAA CCOC(=O)[C@@H]1C(=O)C[C@](O)(c2ccc(Br)cc2)C[C@@H]1C=C(Cl)Cl 15635989 USKADVQUDVUYMR-QXKQMHMISA-N 436.129 4.114 0 50 IIAA CCCCc1ccc(-c2csc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)c2C(N)=O)cc1 17094935 MUTNEVJPMSBXMB-IAGOWNOFSA-N 426.538 4.462 0 50 IIAA O=C(CSC(=S)N1CCOCC1)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1 17123183 IPSZAVHAZNWPOK-UHFFFAOYSA-N 439.562 4.297 0 50 IIAA Cc1cc2n(n1)[C@@H](C(F)(F)F)CCN2C(=O)c1cc(-c2ccco2)nc2c1c(C)nn2C 20606279 UNTWEWSDWFUKMP-MRXNPFEDSA-N 444.417 4.196 0 50 IIAA CCN(CC)C(=O)[C@@H]1C[C@H](NCc2ccc(F)c(F)c2)CN1Cc1ccc(Cl)cc1 32519434 RROPPBMMKHGENC-UGKGYDQZSA-N 435.946 4.219 0 50 IIAA Cc1ccc(Nc2cc(N3CCN(C(=O)Nc4cc(F)cc(F)c4)CC3)nc(C)n2)cc1 33326804 AJZXJSKBFNOFDK-UHFFFAOYSA-N 438.482 4.469 0 50 IIAA COc1ccc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4C)CC3)ccc2c1 225543166 QFWZVSQCUJLXFF-UHFFFAOYSA-N 430.957 4.321 0 50 IIAA Cc1ccc2cc(CNCCN3CC[C@H](c4ccccc4C)C3)c(N3CCOCC3)nc2c1 952985165 DLXGMZLFSAJIAS-DEOSSOPVSA-N 444.623 4.267 0 50 IIAA COc1ccccc1-c1c(C)nn(C)c1NC(=O)[C@@H]1CCCCN1C(=O)c1ccccc1 1529104371 OMARFNFTBMLSDI-FQEVSTJZSA-N 432.524 4.038 0 50 IIAA Cc1ccc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3s2)cc1 1775975417 ATDLKHBRTMIPCH-HNNXBMFYSA-N 429.567 4.278 0 50 IIAA O=C(c1cc(C(F)F)[nH]n1)N1CCCOc2cccc(c2)CC[C@H]2CCCCN2CC1 1857696991 RHNQDGMLKSZDHL-GOSISDBHSA-N 432.515 4.059 0 50 IIAA CC(=O)N1CCc2cc(NC(=O)Cn3ccc(-c4cc(Cl)ccc4Cl)n3)ccc21 1875257999 QGNJAMZPKPXSES-UHFFFAOYSA-N 429.307 4.405 0 50 IIAA COC(=O)c1cc(C(=O)c2ccc(OC)cc2OC)n2ccc(C(=O)c3ccccc3)cc12 638931 HGPZIYPWLNYNJV-UHFFFAOYSA-N 443.455 4.205 0 50 IIAA O=C(c1cccc2ccccc12)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 899755 YFTRNFLEHTWKML-UHFFFAOYSA-N 430.529 4.140 0 50 IIAA COc1ccc(C(=O)N[C@@H](NC(=S)Nc2cccc(C)c2)C(Cl)(Cl)Cl)cc1 1232324 HPLIYIPJDDYCTN-INIZCTEOSA-N 446.787 4.416 0 50 IIAA CCn1cc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccc(F)cc4)cc3n2)c(C)n1 2785380 VZRTVJTUYRYIMO-UHFFFAOYSA-N 446.408 4.009 0 50 IIAA C[C@@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N[C@@H](C(=O)O)c1ccccc1 6142089 OZBPVMCJZLVYJH-VOIUYBSRSA-N 443.455 4.169 0 50 IIAA Cc1nc(N2CCC[C@H]2C(=O)N(C)Cc2nc3c(s2)CCCC3)nc2ccc(F)cc12 12190365 WSGSYZPYOMXRSP-IBGZPJMESA-N 439.560 4.040 0 50 IIAA CCN(Cc1ccncc1)C(=O)c1ccccc1OC1CCN(Cc2ccccn2)CC1 12303121 KTQIULYOKZPHEQ-UHFFFAOYSA-N 430.552 4.182 0 50 IIAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)N(C)CCc2ccccn2)c1 12431203 UHWZHRHEFQBMBF-UHFFFAOYSA-N 437.584 4.191 0 50 IIAA CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc1ccccc1 12468792 GGXICVAJURFBLW-CEYXHVGTSA-N 432.601 4.186 0 50 IIAA fda COc1ccc(C2(CNCc3c(C(=O)N4CCCC4)nc4ccccn34)CCCC2)cc1 55042104 WOTHAKWSVLFAGO-UHFFFAOYSA-N 432.568 4.181 0 50 IIAA CN1c2cc(C(=O)Nc3cccc(Br)c3)ccc2C(=O)N2CCCCC[C@@H]21 169766378 BHHPGTWECUGDIA-LJQANCHMSA-N 428.330 4.494 0 50 IIAA CCOc1cc(N2CCN(C(C)C)CC2)ccc1NC(=O)c1ccnc(OC2CCC2)c1 170606068 LOQDGXGMAMCZPS-UHFFFAOYSA-N 438.572 4.194 0 50 IIAA CN(CCCOc1ccccc1)S(=O)(=O)c1cccc2cncc(Br)c12 225392701 ILPKTNQCQSGDJL-UHFFFAOYSA-N 435.343 4.087 0 50 IIAA CC(C)(C)OC(=O)N1CCOc2ccc(NC(=O)CCC(=O)c3cccs3)cc2C1 253423841 GSDFJGKPWDHSAJ-UHFFFAOYSA-N 430.526 4.479 0 50 IIAA CC1([C@@H]2CC[C@H]3[C@H]4CC[C@H]5CC6(CC[C@]57C[C@]47C(=O)C[C@]3(C)C2)OCCO6)OCCO1 254440296 MWYMQFWKJZGZAP-OQANQBNOSA-N 430.585 4.475 0 50 IIAA Cc1ccc2nc(-c3cccnc3)cc(C(=O)N[C@@H]3CCCN(C(=O)c4ccco4)C3)c2c1 825206808 QOYPEVBZFWHNIG-LJQANCHMSA-N 440.503 4.233 0 50 IIAA Cc1cc([C@H]2CCCN2S(=O)(=O)c2cc(-c3cc(C(F)(F)F)on3)oc2C)on1 1506419766 JLBYYDITLHWUIQ-GFCCVEGCSA-N 431.392 4.084 0 50 IIAA COC(=O)c1c(NC(=O)c2ccc(Cl)c(Cl)c2)sc2c1[C@H](C(=O)OC)CC2 729939 FZTLYDZZCLQCIU-SECBINFHSA-N 428.293 4.297 0 50 IIAA CCOc1cc(Br)c(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc1OC 1112230 HWOYNHPOROBADY-YBEGLDIGSA-N 447.354 4.461 0 50 IIAA O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1ccc(F)cc1 1146089 DZWSTNGVWFYSHT-UHFFFAOYSA-N 440.905 4.081 0 50 IIAA C[C@@H](C(=O)N(C)Cc1ccccc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1152674 FUCMGWGFWLQZTG-IBGZPJMESA-N 438.549 4.292 0 50 IIAA COc1ccc(Br)cc1[C@@H]1SCCN1S(=O)(=O)c1cccc(C)c1 1194796 ONSKPYHSULWDER-KRWDZBQOSA-N 428.373 4.202 0 50 IIAA CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CN1C(=O)CCC1=O 2361674 NKBGUCZZILDMMP-UHFFFAOYSA-N 448.591 4.335 0 50 IIAA Cc1ccc(C(=O)NCCSc2ccccc2)cc1S(=O)(=O)Nc1ccccc1 8667136 ONPVKWGNVKOFPW-UHFFFAOYSA-N 426.563 4.318 0 50 IIAA CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(C/C=C/c1ccccc1)CC2 12160435 NAEOJAGBVGJXNV-FHAPEGNSSA-N 436.621 4.283 0 50 IIAA COc1cccc(CNc2ncnc3sc(C(=O)NCc4ccco4)c(C)c23)c1OC 14992277 SUUIJYWDBSXFFT-UHFFFAOYSA-N 438.509 4.152 0 50 IIAA CCOCCCN[C@@H]1CCc2c(sc3ncn(CCc4ccccc4Cl)c(=O)c23)C1 15001017 VATHRQNYNPCUEX-QGZVFWFLSA-N 446.016 4.228 0 50 IIAA O=C(CN1C(=O)[C@@H]2[C@H]3C[C@H](c4ccccc4)[C@@H](C3)[C@H]2C1=O)Nc1ccc(Cl)cc1Cl 239121270 JPLFFVNLURDJJN-YGTYPZHNSA-N 443.330 4.357 0 50 IIAA COc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(Cc5ccccc5)CC4)c3CO2)cc1 263618710 VCBUIQADOKGCFC-DEOSSOPVSA-N 431.536 4.258 0 50 IIAA CC(C)c1ccc(/C=C/C(=O)N=c2cc(-c3ccccc3)[nH]n2[C@H]2CCS(=O)(=O)C2)cc1 334158329 HCCJQFXKPDRSNJ-POOCUNTESA-N 449.576 4.107 0 50 IIAA CC(=O)Nc1cccc2c1ccn2CC(=O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@@H]21 409414215 IKBQBFFWOBRDLO-VKPQGXNBSA-N 446.595 4.021 0 50 IIAA biogenic CCS(=O)(=O)c1ccc(CNC(=O)N2CCC(C)(c3ccc(Cl)cc3)CC2)s1 472291866 CWKAWWIWHMUEEX-UHFFFAOYSA-N 441.018 4.458 0 50 IIAA CC(=O)CC1(C(=O)N2CC[C@](c3nc(-c4cccc(F)c4)no3)(C(F)(F)F)C2)CCC1 952893396 LONXKMNSZXRZPM-FQEVSTJZSA-N 439.409 4.058 0 50 IIAA COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C)N(C(=O)C1CC1)CCC2 1857739527 MQACTOIOGVSKNG-GOSISDBHSA-N 446.551 4.279 0 50 IIAA Cc1cc(NC(=O)c2nn(C)c3ccccc23)ccc1NC(=O)c1cnc2n1[C@@H](C)CCC2 1875321498 KURHNVQFPUVWGL-INIZCTEOSA-N 442.523 4.480 0 50 IIAA CC[C@H](Cc1ccccc1C)c1nc(-c2cscn2)nn1[C@@H]1CCCS(=O)(=O)C1 1875348477 SBUMPMNPQLHEMC-SJLPKXTDSA-N 430.599 4.196 0 50 IIAA Cc1c(C(=O)N2CCCC[C@@H](C3CN(C(=O)Cc4cccnc4)C3)C2)[nH]c2c(C)cccc12 1875358713 GYWKLIAJWWUOEF-OAQYLSRUSA-N 444.579 4.123 0 50 IIAA C[C@H](CCc1ccccc1)NC(=O)c1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1 781874 YTMGFGDNIFDFJG-HOYKHHGWSA-N 430.504 4.216 0 50 IIAA COc1cc([C@H]2[C@H](Oc3ccccc3)C(=O)N2Cc2ccc(F)cc2)cc(OC)c1OC 1420857 AKLHWUYLGTXCDY-UPVQGACJSA-N 437.467 4.383 0 50 IIAA c1ccc(-c2csc3ncnc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)c23)cc1 2680134 FXRGSKPWJYIIFS-UHFFFAOYSA-N 430.533 4.409 0 50 IIAA Cc1ccc(N([C@H](C)C(=O)Nc2ccc(Br)c(C)c2)S(C)(=O)=O)cc1C 2884266 CQDOKUNODHCXBS-OAHLLOKOSA-N 439.375 4.168 0 50 IIAA O=C(Nc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 2999244 NBHGVGVUHJZKFR-UHFFFAOYSA-N 431.316 4.172 0 50 IIAA Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc(C(=O)O)c3)c2)c1 6166162 HTIFMHWNBHACFL-UHFFFAOYSA-N 444.896 4.400 0 50 IIAA CCN(C(=O)[C@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)c1cccc(C)c1 8591465 SQFVSOWGXCOELS-IBGZPJMESA-N 432.572 4.131 0 50 IIAA CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cc1 8612290 BYAGNCQBQKVKRT-UHFFFAOYSA-N 448.500 4.261 0 50 IIAA O=C(CC[C@@]1(Cc2ccsc2)CCC(=O)N1)NCc1scnc1-c1ccccc1 11965314 ONOCYBUZLXYVMC-QFIPXVFZSA-N 425.579 4.160 0 50 IIAA Cc1ccc(CNC(=O)c2c(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)sc3c2CCC3)cc1 17102478 IFHAEFQOWYCNBZ-SJORKVTESA-N 438.549 4.081 0 50 IIAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3C)n2C)sc(C)c1C 19641607 IDMKHXTYGZCDJI-UHFFFAOYSA-N 444.582 4.376 0 50 IIAA CCOC(=O)c1c(NC(=S)N2CCN(c3cccc(O)c3)CC2)sc2c1CCCC2 19643950 HNOFXSCPDPWKSD-UHFFFAOYSA-N 445.610 4.028 0 50 IIAA O=C(NCCSCc1ccc(Cl)cc1Cl)c1ccc(CN2CCOCC2)cc1 19939855 JZMQVIHLDJAZFB-UHFFFAOYSA-N 439.408 4.489 0 50 IIAA Cc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@@H](C)C=CC[C@H]4C3=O)c2)cc1C 101228327 PGINAICVSKRJIB-YTJPUZGESA-N 431.488 4.045 0 50 IIAA Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)NC2CCN(CC(F)F)CC2)cc1 170601843 FSTCUJCQCAELJI-UHFFFAOYSA-N 442.485 4.446 0 50 IIAA O=C(NCc1ncnn1-c1ccccc1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F 225614077 NTTZXYDLXNJFCJ-UHFFFAOYSA-N 446.820 4.055 0 50 IIAA CCOCCN1CCN(C[C@H](C)C(=O)c2ccccc2NC(=O)OC(C)(C)C)C[C@@H]1CC 225847043 SHTSUYDYNQWHCN-PMACEKPBSA-N 447.620 4.285 0 50 IIAA O=C(NC[C@H]1COc2ccccc2C1)N1CCC[C@H](c2nc(-c3cccc(F)c3)no2)C1 726703363 WKFFNWLGYWJOGH-LPHOPBHVSA-N 436.487 4.016 0 50 IIAA COc1ccc(-c2nnc(C)o2)cc1NC(=O)Cn1cc(C(=O)C2CC2)c2ccccc21 952965716 BQXFGBCYXSDTLS-UHFFFAOYSA-N 430.464 4.240 0 50 IIAA CCOc1ccc(C2C(C(=O)OC)=CN(Cc3ccc(Cl)cc3)C=C2C(=O)OC)cc1 1119384 DIWKRMCYKQDHBB-UHFFFAOYSA-N 441.911 4.452 0 50 IIAA CCOC(=O)c1ccc(NC(=O)CSc2nc3ccc(NC(C)=O)cc3s2)cc1 2842768 IYEVZDNUFRCSIK-UHFFFAOYSA-N 429.523 4.162 0 50 IIAA C[C@@H]1CN(CC(=O)NCc2csc(Cc3ccccc3)n2)Cc2cc(Cl)ccc2O1 12155312 ZAPOYABWZQCZIY-MRXNPFEDSA-N 441.984 4.287 0 50 IIAA O=C(NC1CCCC1)c1ccc(N2CCC(NCc3ccc(-n4cccn4)cc3)CC2)cc1 12247799 IRLRZFDMAJMGDJ-UHFFFAOYSA-N 443.595 4.303 0 50 IIAA COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2cn(C)c3ccccc23)CC1 12435357 BJTKXFBFOMTTGV-UHFFFAOYSA-N 443.551 4.473 0 50 IIAA CCn1ccnc1CN1CCC[C@@H](C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)C1 12447270 XTTIFTZUJWRKCD-LJQANCHMSA-N 428.540 4.297 0 50 IIAA COc1cc(CNC2(c3ccccc3)CC2)ccc1OC[C@@H](O)CN1CCCCCCC1 14963296 NALDOMRMMYZMHY-DEOSSOPVSA-N 438.612 4.480 0 50 IIAA COc1ccc(-c2ncc(CN3CCC[C@@H](CNC(=O)CCc4ccccc4)C3)cn2)cc1 14963534 HJXJVEFSRQOXEJ-QFIPXVFZSA-N 444.579 4.113 0 50 IIAA COc1cccc([C@@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN23)c1OCC(=O)O 15016249 RHLOLFNATCNKJE-HXOBKFHXSA-N 436.489 4.462 0 50 IIAA O=C(CN1C(=O)[C@H]2[C@@H]3C[C@H](C[C@H]3c3ccccc3)[C@H]2C1=O)Nc1ccc(Cl)cc1Cl 101960379 JPLFFVNLURDJJN-QYOVSDOKSA-N 443.330 4.357 0 50 IIAA C[C@@H]1CN(C(=O)c2ccc(CNC(=O)c3cc4c(s3)CCCCC4)cc2)C[C@@H](C)O1 170593803 JOLIOOOZELLFCN-IAGOWNOFSA-N 426.582 4.196 0 50 IIAA CCCc1cc(N[C@@H](C)c2nc(-c3ccc(Br)cc3)c[nH]2)n2ncnc2n1 170616192 MVSKKJCILXLGHB-LBPRGKRZSA-N 426.322 4.403 0 50 IIAA CNS(=O)(=O)c1ccc([C@H](C)Nc2nn3cc(-c4ccc(Cl)cc4)nc3s2)cc1 302553400 WXKGNHDWHXJTJR-LBPRGKRZSA-N 447.973 4.192 0 50 IIAA CC(C)(C)OC(=O)N1C[C@@H]2CCN(C(=O)COc3ccccc3-c3ccccc3)C[C@@H]2C1 328593800 LETGNGJEBGZISF-LEWJYISDSA-N 436.552 4.448 0 50 IIAA CC1(C)CN(C(=O)NCC2(c3cccc(Cl)c3)CCOCC2)C[C@H](C(F)(F)F)O1 488032912 AXSAXJMXMOGDAV-MRXNPFEDSA-N 434.886 4.140 0 50 IIAA NC(=O)c1cccc(CN(Cc2ccccc2)C(=O)c2ccc(-c3cncnc3)cc2F)c1 2325742308 XYAQRAAURLFJQU-UHFFFAOYSA-N 440.478 4.224 0 50 IIAA O=S(=O)(Nc1ccccc1NS(=O)(=O)c1sccc1C1CC1)c1ccccc1 2325866779 ZRYRYSZIVIUSQK-UHFFFAOYSA-N 434.564 4.227 0 50 IIAA CCSc1nnc2c(n1)O[C@H](c1c(OC)cc(OC)cc1OC)Nc1ccccc1-2 684184 XGACFZUAGMOMSZ-LJQANCHMSA-N 426.498 4.180 0 50 IIAA CCOC(=O)c1c(NC(=O)COc2ccccc2C)sc(C(=O)N(CC)CC)c1C 717172 ZBVCYIRYQOIMJD-UHFFFAOYSA-N 432.542 4.041 0 50 IIAA CCOC(=O)c1ccc(N2C(=O)[C@@H](Oc3ccccc3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1 717389 MIAWUMQLBYYOFV-GOTSBHOMSA-N 445.471 4.185 0 50 IIAA COc1cccc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)c(Cl)c2)c1OC 867228 MEAHOBVOLUAMBK-SFHVURJKSA-N 431.945 4.097 0 50 IIAA COc1c(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ccc(Cl)c1Cl 1112157 MZDNRBRDZNIAIG-UHFFFAOYSA-N 449.787 4.475 0 50 IIAA CCc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1 8756907 QMGYOGIIPJVHDF-UHFFFAOYSA-N 443.547 4.229 0 50 IIAA O=C(CSc1ncnc2sc3c(c12)CCCCC3)Nc1ccc2c(c1)OCCO2 8828075 LTYUZRGCUPGXIQ-UHFFFAOYSA-N 427.551 4.462 0 50 IIAA CN1C(=O)N[C@@H](c2ccc(Br)cc2)C2=C1CN(c1ccc(Cl)cc1)C2=O 9215799 ULTVKPZLSRMXHB-KRWDZBQOSA-N 432.705 4.100 0 50 IIAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)N2CCCC[C@@H]2CCCO)c1 11999793 HFGWRQBZXXEBPZ-OAQYLSRUSA-N 444.616 4.248 0 50 IIAA Cc1cc(C(=O)N(C)[C@H](Cc2ccccc2)C2CCN(Cc3cccc(F)c3)CC2)n(C)n1 12129996 HCALXJOOWWYLQT-RUZDIDTESA-N 448.586 4.463 0 50 IIAA CC(=O)NC[C@H]1CCCN(Cc2cn(-c3ccc(F)cc3F)nc2-c2ccccc2C)C1 12459457 UXCJMPUKUUYIJP-LJQANCHMSA-N 438.522 4.474 0 50 IIAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(Cc2cnc(C)s2)CC1 14948761 KZGLKVTWPSMMKY-UHFFFAOYSA-N 426.546 4.138 0 50 IIAA CCCOC(=O)[C@H](CC(C)C)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18141623 ZUFHIOAKUMZURY-XNOWSJKESA-N 431.532 4.247 0 50 IIAA CCOc1ccc(NC(=S)N[C@@H](NC(=O)c2ccco2)C(Cl)(Cl)Cl)cc1 19800022 XKLDNIHJGAXTMB-CQSZACIVSA-N 436.748 4.091 0 50 IIAA O=C(c1c[nH]c2ccccc12)[C@H](O)[C@@H](c1cccs1)N1CCN(c2ccccc2)CC1 101016708 JYSZSQQCXBFFHG-ILBGXUMGSA-N 431.561 4.337 0 50 IIAA C[C@@H]1C=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(Br)cc4)c3)C(=O)[C@@H]12 135958980 JBCBMBMCISTXFL-ZNOIYHFQSA-N 439.309 4.403 0 50 IIAA Cc1ccc(S(=O)(=O)Nc2cc(O)c(Br)cc2Br)c(F)c1 225697883 ZAJZCFJRMCYNCX-UHFFFAOYSA-N 439.100 4.166 0 50 IIAA Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)NC[C@@H]4[C@H]5Cc6ccccc6[C@H]54)cc3C2=O)c1 488701467 HEAWHGCKTVQXBP-GZGNHOFSSA-N 436.511 4.420 0 50 IIAA Cc1nccn1-c1ncccc1CNC(=O)C1(c2cccc(Br)c2)CCCC1 920743175 SZXYYNNIRZVAEY-UHFFFAOYSA-N 439.357 4.466 0 50 IIAA C[C@@H]1Oc2c(F)cccc2[C@@H]1NC(=O)CCCCC(=O)N[C@H]1c2cccc(F)c2O[C@@H]1C 2325743208 AXEAIUKXKSWGNI-IETVQMFBSA-N 444.478 4.102 0 50 IIAA O=C1CCCc2oc3ccc(NS(=O)(=O)c4ccc5c6c(cccc46)C(=O)N5)cc3c21 781565 PECQHNYIJMFLBY-UHFFFAOYSA-N 432.457 4.472 0 50 IIAA COc1cc(NC(=O)c2cccc(I)c2)ccc1NC(=O)C(C)C 1130513 XKGPKMLKHZNOPT-UHFFFAOYSA-N 438.265 4.147 0 50 IIAA COc1ccc(N(CC(=O)Nc2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 1209324 FCDBLWLUBZZNOC-UHFFFAOYSA-N 438.549 4.454 0 50 IIAA CCCOC[C@@H]1C[C@@]2(C[C@](C)(c3csc(Nc4ccc(C)cc4)n3)OC2=O)C(=O)O1 2101947 OJZZYARVTZJEFS-KNXBSLHKSA-N 430.526 4.086 0 50 IIAA biogenic Cc1nn(C)cc1-c1cc(C(F)(F)F)n2nc(C(=O)N3c4ccccc4C[C@H]3C)cc2n1 2780860 HOJZKKUCQKFIBD-GFCCVEGCSA-N 440.429 4.048 0 50 IIAA COc1ccc(OC)c2c(C)cc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)nc12 8671547 OLSYVBGODJAHLH-UHFFFAOYSA-N 425.916 4.176 0 50 IIAA CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)CN1CCCCC1 9344602 KBXGGKPRUFMNPN-UHFFFAOYSA-N 432.542 4.033 0 50 IIAA CCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCCN(Cc2ccc(NC(C)=O)cc2)C1 11838253 HHSOQDQRHHRNMM-XMMPIXPASA-N 430.495 4.311 0 50 IIAA O=C1NC(=O)[C@](CCc2ccccc2)(C2CCN(Cc3cccc(-c4ccco4)c3)CC2)N1 12036583 VGAPDDGGYMHLSZ-MHZLTWQESA-N 443.547 4.370 0 50 IIAA Cc1cc(-c2ccnc(-n3ncc(C(=O)NCc4ccccn4)c3C3CC3)n2)c(C)s1 12078439 ZYMWKAZCELPDJR-UHFFFAOYSA-N 430.537 4.210 0 50 IIAA O=C(c1nc2ccccn2c1CN1CCCCCCC1)N1CCN(C2CCCCC2)CC1 12306974 IBUQTEBAVFYCRL-UHFFFAOYSA-N 437.632 4.191 0 50 IIAA O=C(CCc1nnc(CCCc2ccccc2)o1)NCc1ccc(OC(F)(F)F)cc1 12385711 KECMXKACIOTJCY-UHFFFAOYSA-N 433.430 4.393 0 50 IIAA COc1ccc(CNCc2cccc(C)c2)cc1OC[C@H](O)CN(C)Cc1ccccc1 14967664 FXDKAGVRUBUGGU-RUZDIDTESA-N 434.580 4.165 0 50 IIAA O=C(CC[C@@H]1CCCN(Cc2ccc3nsnc3c2)C1)NCc1ccc(F)c(F)c1 23478424 SFMFZSUOQMYHCI-HNNXBMFYSA-N 430.524 4.278 0 50 IIAA Cc1ccc(-c2cc(N3CCCN(C(=O)Cc4c[nH]c5ccccc45)CC3)[nH]n2)cc1C 169753109 FUDXJLLOMCMZQQ-UHFFFAOYSA-N 427.552 4.456 0 50 IIAA O=C(NCCn1cccc1-c1nc(-c2ccc3c(c2)OCO3)no1)c1ccc(Cl)cc1 169754434 MIZJQRYROOMNJK-UHFFFAOYSA-N 436.855 4.017 0 50 IIAA CC(C)N1C[C@@]2(CCCN(c3noc(-c4ccc(Cl)cc4)c3C(=O)O)C2)CCC1=O 1704307521 IQSRODONOAZIBY-QFIPXVFZSA-N 431.920 4.311 0 50 IIAA Cc1c(O)ccc(C(=O)N2CCc3nc[nH]c3[C@@H]2c2ccc(Br)cc2)c1C 1875346033 QSLCRMGXRBMGJO-FQEVSTJZSA-N 426.314 4.283 0 50 IIAA CN1CCN(C(=O)Cc2cccc(NC(=O)c3ccc(-c4ccccc4F)s3)c2)CC1 2325739476 NVEKHOFHTHNMKO-UHFFFAOYSA-N 437.540 4.123 0 50 IIAA COc1ccc(C(=O)Nc2cc(S(=O)(=O)c3ccc(OC)cc3)c(O)c(C)c2C)cc1 973922 RLBISSWDRFDUFB-UHFFFAOYSA-N 441.505 4.111 0 50 IIAA Cc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)cc1 1071019 QNOZTPUQRKFVDX-UHFFFAOYSA-N 435.549 4.036 0 50 IIAA COC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccs2)nc1C 1111636 MDSJSNCABOJXGM-HNNXBMFYSA-N 438.486 4.156 0 50 IIAA COC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 2875191 KTPRYDMJCIBTPM-UHFFFAOYSA-N 438.505 4.143 0 50 IIAA O=C(CSc1nnnn1-c1ccc(F)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 2887412 DOOMIBPVJLNNSD-UHFFFAOYSA-N 431.802 4.204 0 50 IIAA CCOC(=O)c1c(N[C@H](NC(=O)CC)C(Cl)(Cl)Cl)sc(C(C)=O)c1C 3212797 DZHCFTPKMSRVRQ-AWEZNQCLSA-N 429.753 4.070 0 50 IIAA CCc1ccc(OCC(=O)N[C@@H](CC(=O)O)c2ccc(Cl)cc2)c(Br)c1 3626910 MXSHHDLBRORJAB-INIZCTEOSA-N 440.721 4.376 0 50 IIAA Cc1ccc(CN2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)o1 12030244 TVUFSRYTLWPLCT-UHFFFAOYSA-N 433.552 4.421 0 50 IIAA C/C=C(\C)CN1CCC([C@]2(Cc3ccccc3Cl)NC(=O)N(CC3CC3)C2=O)CC1 12157715 FOSCRJXDWAJDDK-OJCWMABJSA-N 429.992 4.261 0 50 IIAA CC(C)CN(C)[C@@H]1CCc2c(sc3ncn(Cc4cnc5ccccc5c4)c(=O)c23)C1 12183927 WCNZYNVRWVWJEL-LJQANCHMSA-N 432.593 4.500 0 50 IIAA CCOC(=O)[C@@]1(Cc2ccccc2F)CCCN(C(=O)c2cccc(-n3cccn3)c2)C1 12583224 OPZQNWOUSXBOGY-RUZDIDTESA-N 435.499 4.040 0 50 IIAA O=C(NC[C@@H]1CCCN(Cc2nc(-c3ccccc3)cs2)C1)c1ccc2c(c1)OCO2 15077847 KHRXEFUZHQGSHT-KRWDZBQOSA-N 435.549 4.181 0 50 IIAA CCOc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(Cl)cc2)cc1OC 16425003 CVAZYFAEWMVMFC-IBGZPJMESA-N 431.945 4.179 0 50 IIAA COc1ccccc1-c1cc(C(F)(F)F)c2c(=O)[nH]c(=S)n(C[C@@H]3CCCO3)c2n1 20603403 GGWUKGKBSAGKKR-NSHDSACASA-N 437.443 4.327 0 50 IIAA CCn1cc(Cn2cc(NC(=O)c3cc4c(C)nn(-c5ccccc5)c4s3)cn2)cn1 20616305 JIWCIDMOHIJSAW-UHFFFAOYSA-N 431.525 4.109 0 50 IIAA CCc1ccc(CN(C)Cc2cnc(S(C)(=O)=O)n2CCCc2ccccc2)cc1 55244612 GKDBZFTYMYVQJL-UHFFFAOYSA-N 425.598 4.114 0 50 IIAA COc1cc(OC)c2cc(C(=O)N3C[C@@H](c4ccccc4Cl)OC[C@H]3C)[nH]c2c1OC 170624999 WLSXCONGHQYKJL-XCLFUZPHSA-N 444.915 4.449 0 50 IIAA CCOc1cc(C(=O)O)cc(I)c1OC(=O)c1ccccc1Cl 220973312 BVAZZMIFJZPTAA-UHFFFAOYSA-N 446.624 4.261 0 50 IIAA COc1ccc(Cl)cc1[C@@H](C(=O)O)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1 1506426711 JRTNVZXRCDLRNO-SFHVURJKSA-N 443.849 4.477 0 50 IIAA COc1cc2c(cc1OC)CN(C(=O)[C@H]1CC[C@H](CN3Cc4ccccc4C3=O)CC1)CC2 1775942355 DIAIEOASDSFWGR-WGSAOQKQSA-N 448.563 4.051 0 50 IIAA Cc1nn(C(C)C)c2nc(O)cc(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)c12 2325822740 LPGIEYVONLEYKZ-UHFFFAOYSA-N 428.920 4.363 0 50 IIAA COC(=O)c1ccc([C@@H]2[C@H](Oc3ccc(OC)cc3)C(=O)N2Cc2ccc(F)cc2)cc1 1444369 JPTMQBPNEPHVIH-PKTZIBPZSA-N 435.451 4.152 0 50 IIAA CCCC(=O)N[C@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl 2688016 ATSNKMHHEOVHQL-LLVKDONJSA-N 447.613 4.348 0 50 IIAA CCCc1nnc(NC(=O)[C@@H](CC)Sc2nnc3c4ccccc4n(CC)c3n2)s1 2775799 REEQPMRPRNTGGP-CQSZACIVSA-N 441.586 4.313 0 50 IIAA COc1ccc(-n2c(S)nnc2[C@H](C)n2nc(C(F)(F)F)cc2C2CC2)c(OC)c1 2792599 RZFONRQNNHHUPH-JTQLQIEISA-N 439.463 4.275 0 50 IIAA COc1cccc(CN2CCC(Oc3ccc(C(=O)NCc4ccccn4)cc3)CC2)c1 12437424 WHNNTTMERJKMAC-UHFFFAOYSA-N 431.536 4.064 0 50 IIAA COc1ccc(CCN2CCC(CN(C)Cc3c(OC)cc(OC)cc3OC)CC2)cc1 12712273 HUVIYJSVTZJHKG-UHFFFAOYSA-N 442.600 4.108 0 50 IIAA COc1cc(CN(Cc2cccnc2)C(=O)Cc2ccsc2)ccc1O[C@@H]1CCOC1 14985024 IBSMVPOTRMGODE-OAQYLSRUSA-N 438.549 4.091 0 50 IIAA Cc1c(CN[C@@H]2CCCN(Cc3ccc(CC(C)C)cc3)C2)c(=O)n(-c2ccccc2)n1C 20234703 GWRHBECGUVLAJA-RUZDIDTESA-N 446.639 4.437 0 50 IIAA Cc1ccc2c(CN3CCN(Cc4ccc(Br)cc4F)CC3)cc(=O)oc2c1 22752958 XPKIWYDHUXICBV-UHFFFAOYSA-N 445.332 4.321 0 50 IIAA biogenic,in-vitro O=C(N[C@H]1CCCN(c2cc(-c3ccccc3)n[nH]2)C1)c1ccc(OC(F)(F)F)cc1 169753352 YUPMLNHGMYPKKI-KRWDZBQOSA-N 430.430 4.374 0 50 IIAA COc1ccc(-c2noc(CC3CCN(C(=O)C4(c5ccc(OC)cc5)CC4)CC3)n2)cc1 169754774 VUSXDAVKUBKTIO-UHFFFAOYSA-N 447.535 4.267 0 50 IIAA CC(=O)N1CCC(N(Cc2csc(CCc3ccccc3)n2)Cc2cncs2)CC1 429284462 KMEPLXLAEOKKEJ-UHFFFAOYSA-N 440.638 4.398 0 50 IIAA Cc1ccc(NCc2cccc(OCC(F)(F)F)c2)c(C)c1S(=O)(=O)NC1CC1 462222595 GSPHZDJTYBLYOT-UHFFFAOYSA-N 428.476 4.297 0 50 IIAA O=C(c1cc(-c2cccs2)nn1-c1ccccc1)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)N1C2 888088335 MNKYQKQURZHINX-UEXGIBASSA-N 446.576 4.074 0 50 IIAA Cc1cc(OCCN2CCNC2=O)ccc1N[C@@H]1CCc2ccc(OC(F)(F)F)cc21 2325749095 JNGKOSAORJHTFO-HXUWFJFHSA-N 435.446 4.397 0 50 IIAA CCCn1cnc(C[C@H](NC(=O)c2ccc(-c3nc4ccccc4s3)s2)C(=O)O)c1 2325851057 NZIGLFRLMLQYLR-HNNXBMFYSA-N 440.550 4.057 0 50 IIAA Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1 1058356 CPWXVSNAFBDJFG-IBGZPJMESA-N 438.549 4.367 0 50 IIAA C[C@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2cccc(F)c2)cc1)c1ccccc1 1118431 YSORUKHQMUSFIG-KRWDZBQOSA-N 426.513 4.437 0 50 IIAA Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(O)cc4)cs3)cc2)no1 2860959 NCNXQGSUYOJLTO-UHFFFAOYSA-N 428.495 4.357 0 50 IIAA Cc1ccc(C(=O)N/C(=C/c2ccccc2Cl)C(=O)N[C@@H](CC(C)C)C(=O)O)cc1 2981828 XKMZJNDWCYVENE-ACSPXDACSA-N 428.916 4.035 0 50 IIAA Cc1oc(-c2cccs2)nc1CN1CCC[C@@H](CNC(=O)c2n[nH]c3ccccc23)C1 11662697 ROKIMKNFDNEECF-INIZCTEOSA-N 435.553 4.230 0 50 IIAA COc1cc2c(cc1OC)[C@H](CCCC[C@H]1NCCc3cc(OC)c(OC)cc31)NCC2 11677652 CYVSPLIJDCJRGR-SZPZYZBQSA-N 440.584 4.355 0 50 IIAA in-man COc1cc(CNCc2ccccc2C)ccc1OC[C@H](O)CN(C)C1CCCCC1 11838937 IMPBQOKEXJOVOS-XMMPIXPASA-N 426.601 4.298 0 50 IIAA COc1cccc(CCNC(=O)[C@@H]2CC23CCN(Cc2ccc4ncccc4c2)CC3)c1 11912470 IUIDGFXDJCQHEM-DEOSSOPVSA-N 429.564 4.204 0 50 IIAA COc1cccc(CCNc2ncnc3sc(C(=O)NCCc4cccnc4)c(C)c23)c1 11913342 GXFHWAWPZJWJNJ-UHFFFAOYSA-N 447.564 4.030 0 50 IIAA CCOC(=O)N1CCN(c2nc3ccc(C)cc3cc2CNCc2ccccc2OC)CC1 12212770 DZOBVJOUAGUKDY-UHFFFAOYSA-N 448.567 4.120 0 50 IIAA O=C(Nc1cccc(N2CCC(NCc3cnn(Cc4ccccc4)c3)CC2)c1)C1CC1 12242658 OODUHQMYVKBURJ-UHFFFAOYSA-N 429.568 4.039 0 50 IIAA O=C(CCc1ccncc1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CCCO1 12434627 UKSDUTOMZOHPPD-DEOSSOPVSA-N 439.575 4.073 0 50 IIAA COc1cc(-c2nc(C)cnc2C)cc2c1OCCN(C(=O)CCc1ccc(C)cc1)C2 15000667 AWFXFYAGRWROQC-UHFFFAOYSA-N 431.536 4.431 0 50 IIAA CCOc1cc(CN(C)CC2CCN(CCc3ccc(OC)cc3)CC2)ccc1OC 15076832 MJUIGYJCUBENJF-UHFFFAOYSA-N 426.601 4.489 0 50 IIAA Oc1c(-c2n[nH]c(C(F)(F)F)c2-c2cnn(-c3ccccc3)c2)ccc2c1OCCO2 16115358 SVEDSZBMRGVQKO-UHFFFAOYSA-N 428.370 4.425 0 50 IIAA CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1ccc(OC)c(OC)c1 17095022 FPWFFKCMQFRHNM-UHFFFAOYSA-N 426.542 4.330 0 50 IIAA CCOC(=O)c1c(-n2c(C)cc(/C=C3/SC(=N)NC3=O)c2C)sc2c1CCCC2 22135263 BUTMTNCGEBPQGU-MHWRWJLKSA-N 429.567 4.350 0 50 IIAA O=C1C[C@H](c2ccc(C(=O)O)cc2)c2c(ccc3c(=O)c(-c4ccc(O)cc4)coc23)O1 217667992 BTCYUKDBIVDGSX-GOSISDBHSA-N 428.396 4.305 0 50 IIAA biogenic CC(C)(C)NC(=O)c1ccccc1NC(=O)NCc1noc(-c2ccc(Cl)cc2F)n1 225739982 LHCNFPPFHPRTCM-UHFFFAOYSA-N 445.882 4.379 0 50 IIAA COc1cccc([C@@H](O)CNC(=O)C(C)(C)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)c1 253426112 ILBKZMYMNCDOJA-SFTDATJTSA-N 442.556 4.137 0 50 IIAA CN(C)CCCC(=O)N1CCC(c2nc(-c3cccnc3)ncc2-c2ccccc2)CC1 299772350 ZDUQRDQVPNSRDX-UHFFFAOYSA-N 429.568 4.253 0 50 IIAA CS(=O)(=O)C[C@H]1CCCN(Cc2cccc(OCc3c(F)cccc3Cl)c2)C1 826621827 ODYKQGKKGHLSQC-KRWDZBQOSA-N 425.953 4.315 0 50 IIAA C[C@@H](c1ccc(N2CCCS2(=O)=O)cc1)N(C)C(=O)c1ccc(-c2ccsc2)nc1 1875327789 LLCYLHOQBPZCRX-INIZCTEOSA-N 441.578 4.183 0 50 IIAA CC[C@]1(c2ccc(Br)cc2)C[C@H]1NC(=O)NCC[C@H](N)Cc1ccccc1 2325866160 BUZYOOGHVBCMLV-TUNNFDKTSA-N 430.390 4.129 0 50 IIAA COC(=O)c1ccc([C@@H]2[C@@H](Oc3ccc(OC)cc3)C(=O)N2Cc2ccc(F)cc2)cc1 1444370 JPTMQBPNEPHVIH-DHIUTWEWSA-N 435.451 4.152 0 50 IIAA COc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3NCc2cccn2-c2ncccn2)cc1 11874827 UBDITIJIOQQAHA-JOCHJYFZSA-N 428.540 4.265 0 50 IIAA Cc1cc(-c2nn(-c3ccccc3F)cc2CNC[C@H]2CC(=O)N(C3CC3)C2)c(C)s1 12198396 AKVDUDOJICDPKN-QGZVFWFLSA-N 438.572 4.457 0 50 IIAA CCOc1ccc(CN(CCOC)CC2CCN(Cc3ccccc3F)CC2)cc1CO 12386412 UYLUUYRROBLEKI-UHFFFAOYSA-N 444.591 4.077 0 50 IIAA CSc1ccc(CC(=O)N2CCC(n3nccc3NC(=O)C3CCCC3)CC2)cc1 12584775 USVFPJQJMOQVSM-UHFFFAOYSA-N 426.586 4.140 0 50 IIAA Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)cc2)n1 13465496 UNYDCCDOUKHKBI-UHFFFAOYSA-N 440.569 4.131 0 50 IIAA O=C(O)CCC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1/C=C/c1ccccc1 16319877 VSOMDUOOXSHWEX-QKIXSCASSA-N 427.298 4.332 0 50 IIAA COc1cc2c(cc1OC)[C@H](C)N(CCN1CCc3cc(OC)c(OC)cc3[C@H]1C)CC2 35993562 OIOVENDQAWCFQH-HDICACEKSA-N 440.584 4.259 0 50 IIAA biogenic O=C(C[C@@H]1OCCc2ccccc21)Nc1cc(Br)cnc1OCC(F)(F)F 170627089 VBULQNWFPMCCEP-HNNXBMFYSA-N 445.235 4.428 0 50 IIAA O=C(c1cc2ccccc2n1Cc1ccccc1F)N1CC[C@H]2[C@@H](CCC(=O)N2C2CC2)C1 477794421 JEXFRSQGGBMTJS-RDPSFJRHSA-N 445.538 4.444 0 50 IIAA Cc1cc(-c2noc(CCC(=O)N3CCC[C@@H]3C[C@H](O)c3ccc(F)cc3)n2)ccc1F 746262975 KYFCYJDORDKETJ-CTNGQTDRSA-N 441.478 4.371 0 50 IIAA Cc1nccn1-c1ccc([C@H](C)NC(=O)c2c[nH]nc2-c2c(F)cccc2F)cc1F 1875263192 OILMQPMVBBESIP-LBPRGKRZSA-N 425.414 4.479 0 50 IIAA CO[C@@H]1CC[C@H]1NS(=O)(=O)c1cnc(N[C@H](C)c2cc(Cl)ccc2Cl)c(F)c1 2325823423 RWCNXZMPIGQGDR-FDOKIQAASA-N 448.347 4.156 0 50 IIAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc5c(c4)OCO5)c3n2)cc1 815407 LJFHJJBGNSSKTP-UHFFFAOYSA-N 438.390 4.324 0 50 IIAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4cnn(C)c4C)cc3n2)cc1 999353 SDPUHPBKWYPXPR-UHFFFAOYSA-N 442.445 4.038 0 50 IIAA O=C(CN1C(=O)S/C(=C\c2ccc(N3CCCCC3)o2)C1=O)Nc1ccccc1F 1011468 FFQSUYRXCOVPQD-ATVHPVEESA-N 429.473 4.084 0 50 IIAA CCOc1ccc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 1197819 DLNLAFMNTGDHFS-UHFFFAOYSA-N 440.521 4.282 0 50 IIAA CC(=O)c1cccc(NC(=O)CSc2nnc3ccc(-c4ccc(Cl)cc4)nn23)c1 8601488 NHPAFSFHYADRMG-UHFFFAOYSA-N 437.912 4.378 0 50 IIAA Cc1nc2ccc(C(=O)N3CCC4(CCC(=O)N4Cc4ccccc4F)CC3)cc2nc1C 11881914 YRZFTEAPOPZICE-UHFFFAOYSA-N 446.526 4.183 0 50 IIAA CC1(C)C[C@H](CN2CCC(CCC(=O)N3CCN(c4ccccc4)CC3)CC2)CCO1 12207205 NHJHXGBAVLFGNC-HSZRJFAPSA-N 427.633 4.033 0 50 IIAA Cc1nnc(-c2cccc(NC(=O)[C@H]3CCCCN3C(=O)c3cc(C4CC4)on3)c2)s1 12587495 PNWZQEAVYDEBAF-GOSISDBHSA-N 437.525 4.012 0 50 IIAA COc1cccc(CNc2nc(C)c(-c3ccn(C[C@H]4CCCN(C)C4)n3)s2)c1OC 14960806 UTARLJHBZFAOSV-KRWDZBQOSA-N 441.601 4.286 0 50 IIAA O=C1CC[C@@](CCC(=O)N2CCC[C@H](c3ccccc3)CC2)(Cc2ccc3c(c2)OCO3)N1 15000940 BIWIFIQCWDVQJL-WXVAWEFUSA-N 448.563 4.183 0 50 IIAA Cc1ccc(C)c(CN2CCC(Oc3ccc(C(=O)NCCN(C)C)cc3Cl)CC2)c1 15063357 FLTIFSGJKMJDGV-UHFFFAOYSA-N 444.019 4.292 0 50 IIAA O=C(Oc1cccc(/C=c2\sc3nc4ccccc4n3c2=O)c1)c1cccc(Cl)c1 16214256 KVSIOGSOVCFCAS-NDENLUEZSA-N 432.888 4.330 0 50 IIAA Cc1ccc(-c2cc(C(=O)Nc3cc(S(N)(=O)=O)ccc3C)c3ccccc3n2)cc1 16225925 ZKURFZGYXCHKLK-UHFFFAOYSA-N 431.517 4.418 0 50 IIAA CCOc1cc(-c2noc(CCC(=O)Nc3ccccc3)n2)cc(Br)c1OC 16475270 CCRUEDNUXOKGKO-UHFFFAOYSA-N 446.301 4.478 0 50 IIAA O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCN(Cc2ccccc2)CC1 19645899 LJGYNGKOLANJFA-UHFFFAOYSA-N 447.489 4.292 0 50 IIAA CCCCC(=O)N[C@@H](NC(=S)Nc1ccc(OCC)cc1)C(Cl)(Cl)Cl 19799913 JXGHDRYHXMCZJB-AWEZNQCLSA-N 426.797 4.374 0 50 IIAA CCOC(=O)c1cccnc1N1CCC[C@H](CCC(=O)Nc2ccc(OC)cc2C)C1 20917127 MXJZZQMQWBWSQZ-GOSISDBHSA-N 425.529 4.211 0 50 IIAA C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)N[C@H](c1ccc(Cl)cc1)C1CC1)C2=O 230049685 XOLAMQARNPYPFO-NTDBCUBYSA-N 431.964 4.044 0 50 IIAA OC[C@]12CN(Cc3cc(C4CCCCC4)no3)C[C@H]1CN(Cc1ccc(Cl)s1)C2 1772808012 DYPYJAAOARHTNX-HTAPYJJXSA-N 436.021 4.364 0 50 IIAA Cc1c(C(N)=O)cccc1C(=O)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 1875322555 WPTPHSUJVRVVDE-UHFFFAOYSA-N 428.467 4.016 0 50 IIAA O=C(CSc1nccc(-c2ccco2)n1)Nc1nn(Cc2ccccc2)cc1Cl 2793539 WZEVZMCTUYPRIJ-UHFFFAOYSA-N 425.901 4.366 0 50 IIAA O=C(c1cnn2c1N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F)N1CCN(c2ccccc2)CC1 3012918 HJRMRSMWWPFLOC-IEBWSBKVSA-N 445.445 4.099 0 50 IIAA O=C(c1cc2cc(Br)ccc2oc1=O)N1CCN(c2ccc(Cl)cc2)CC1 10271996 HBAKLSNTMIAOBZ-UHFFFAOYSA-N 447.716 4.171 0 50 IIAA CCN(CC)C(=O)[C@H]1CCCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)C1 11770248 VHBUXPQPWPHODX-QFIPXVFZSA-N 432.568 4.330 0 50 IIAA COc1ccc(OCC(=O)N2CCC(n3c([C@@H]4CCCO4)nc4ccccc43)CC2)cc1 11784518 KRYTYFNFJZBRFN-QHCPKHFHSA-N 435.524 4.139 0 50 IIAA COc1ccc2cc(C(=O)[C@@H]3CCCN(C(=O)c4cc5nc(C)cc(C)n5n4)C3)ccc2c1 11933559 LIVFAXOZFUTTDH-OAQYLSRUSA-N 442.519 4.243 0 50 IIAA COC(=O)c1cc(CNC(=O)C(C)(C)C)cc(NC(=O)C2(c3ccc(Cl)cc3)CC2)c1 12456750 PLGBXAVCHGKXFJ-UHFFFAOYSA-N 442.943 4.459 0 50 IIAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)[C@H]2CCOC(C)(C)C2)C3)s1 14963094 RGSNLPOEHRLMIN-WMLDXEAASA-N 431.529 4.382 0 50 IIAA COc1ccc(C(=O)NC2CC2)c(OC2CCN(Cc3nc(C(C)C)cs3)CC2)c1 14972606 SMPAZPJBQLPOQD-UHFFFAOYSA-N 429.586 4.211 0 50 IIAA O=c1c(CNC[C@@H]2COc3ccccc3O2)cc2ccc(Cl)cc2n1Cc1ccccn1 15001439 OAHTUAVYEYWAEO-OAQYLSRUSA-N 447.922 4.028 0 50 IIAA CCOC(=O)c1c(NC(=O)COc2c(F)c(F)cc(F)c2F)sc2c1CCCC2 15857604 GVMZBZAINLUQFK-UHFFFAOYSA-N 431.407 4.378 0 50 IIAA CCOC(=O)Cn1nc(C2CC2)c2c(C(F)F)cc(-c3ccc(OC)c(OC)c3)nc21 20615335 SEFJLDDUKHZDHP-UHFFFAOYSA-N 431.439 4.494 0 50 IIAA Cc1nonc1N1CCN(Cc2nc(-c3cccc(Oc4ccccc4)c3)oc2C)CC1 55227182 QOAXGWVXDLEZBL-UHFFFAOYSA-N 431.496 4.456 0 50 IIAA O=C(CC[C@H]1NC(=O)c2ccccc2N=C1O)NCC[C@H](c1ccc(F)cc1)c1ccco1 252493621 NEPABHQOYIEGJA-WIYYLYMNSA-N 449.482 4.237 0 50 IIAA CC(=O)[C@@H]1N2c3ccccc3C=C[C@H]2[C@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12 1772492431 KMRPWMGEHAVONZ-YXOQKGKWSA-N 440.524 4.310 0 50 IIAA O=C1[C@@H](N2CCN(c3cccc(OC(F)F)c3)CC2)CCN1[C@@H]1CCCc2ccccc21 2325827291 BIXGDPVURMZUNN-PKTZIBPZSA-N 441.522 4.089 0 50 IIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)c2ccc(C)cc2)cc1 1157781 ZKRAAXQZUVUMCD-UHFFFAOYSA-N 438.549 4.454 0 50 IIAA O=C(N[C@@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl)c1ccc(F)cc1 1181982 AZQHUPCORXEVGY-AWEZNQCLSA-N 438.714 4.378 0 50 IIAA C[C@H](NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O)c1ccccc1 2958480 OAVASHHEUJPYPJ-LBPRGKRZSA-N 434.867 4.002 0 50 IIAA CCCN1C(=O)[C@](O)(CC(=O)c2ccc(OCC)cc2)c2cc(Br)ccc21 3105171 NPCZJLYEUMLYGO-NRFANRHFSA-N 432.314 4.065 0 50 IIAA COc1cccc(CN2CCC[C@@]3(CCN(Cc4ccc(NC(C)=O)cc4)C3)C2)c1OC 11878308 JJIIEGUYWMNLOJ-AREMUKBSSA-N 437.584 4.150 0 50 IIAA COc1ccc(C(=O)NC2CC2)cc1OC1CCN([C@H](C)Cc2ccccc2F)CC1 12049218 FSGBZIBPXNYPOQ-QGZVFWFLSA-N 426.532 4.201 0 50 IIAA COc1ccc(OCc2cc(C(=O)N(Cc3nccn3C)C(C)C)no2)c2ccccc12 12209339 NKAYHYXLORBALQ-UHFFFAOYSA-N 434.496 4.200 0 50 IIAA O=C(N[C@]1(C(F)(F)F)N=C(c2ccccc2)N(C2CCCCC2)C1=O)c1cccs1 12376091 VRJGPLUMFYMBKA-HXUWFJFHSA-N 435.471 4.358 0 50 IIAA COc1cc(CNCc2cc(C(C)C)no2)ccc1OC[C@@H](O)CN(C)C1CCCCC1 12596724 LBFMBKMHPDPJII-NRFANRHFSA-N 445.604 4.101 0 50 IIAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)CSc2ccccn2)C3)s1 14976765 GKGMPOTVGPBTBU-MRXNPFEDSA-N 442.537 4.364 0 50 IIAA Cc1ccsc1C(=O)NCCc1nnc(SC[C@H]2CCCO2)n1-c1ccccc1F 14994496 WRVZKVNZGOQWJW-OAHLLOKOSA-N 446.573 4.020 0 50 IIAA O=C1C[C@H](c2ccccc2)CN1CC(=O)N(Cc1ccc(OCC2CCC2)cc1)C1CC1 15000386 WQDRIURGEJDUEJ-QHCPKHFHSA-N 432.564 4.373 0 50 IIAA CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2 19340795 FUBVWMNBEHXPSU-UHFFFAOYSA-N 427.526 4.107 0 50 IIAA biogenic,world O=C(N[C@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl)c1ccccc1F 19891613 XUDBPQQQXDMIEI-CQSZACIVSA-N 438.714 4.378 0 50 IIAA FC(F)(F)c1cccc(N2CCN([C@@H]3CCCN(Cc4ccc5nonc5c4)C3)CC2)c1 20907222 CPMNBWAOYAQANL-HXUWFJFHSA-N 445.489 4.028 0 50 IIAA CCC(C)(CC)OC(=O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 71788156 SYGKUYKLHYQKPL-OAQYLSRUSA-N 439.508 4.490 0 50 IIAA C[C@H]1c2cccc(C(=O)N3CCCN(C(=O)c4cccc5c4O[C@@H](C)[C@@H]5C)CC3)c2O[C@@H]1C 2325722480 DEAPIFVKHPHSHD-QGFMHUBQSA-N 448.563 4.444 0 50 IIAA Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=O)c1nc2ncccn2n1 924026 OKPSBUDCSKTGAZ-UHFFFAOYSA-N 439.479 4.031 0 50 IIAA O=S(=O)(CCc1nnc(-c2ccc(Br)cc2)o1)c1ccc(Cl)cc1 990878 QQEUIXRUOCPMJI-UHFFFAOYSA-N 427.707 4.169 0 50 IIAA CCCOc1ccc(N2C(=O)C[C@H](SCC(=O)Nc3ccc(Cl)cc3)C2=O)cc1 1758970 GOIDYQQMPNRTLO-SFHVURJKSA-N 432.929 4.133 0 50 IIAA Cc1ccc(S(=O)(=O)Nc2ccc(NC(=S)Nc3ccc4c(c3)OCO4)cc2)cc1 2858609 ZJHHEIJGGLGGNT-UHFFFAOYSA-N 441.534 4.333 0 50 IIAA O=C(NCCCc1ccncc1)[C@@H]1CC12CCN(C(=O)Cc1ccc3ccccc3c1)CC2 11785990 OSRKURUJENVQQG-VWLOTQADSA-N 441.575 4.155 0 50 IIAA CCOC(=O)c1ccc(NC(=O)c2sc3nc4c(cc3c2N)CN(C(C)C)CC4)cc1 12411072 BKSLYNYSDXGGMJ-UHFFFAOYSA-N 438.553 4.074 0 50 IIAA CCOC(=O)[C@@]1(Cc2ccccc2C)CCCN(C(=O)Nc2ccc(OC)c(OC)c2)C1 12576163 LUBSOCZOVZAJFA-RUZDIDTESA-N 440.540 4.432 0 50 IIAA COc1cc(NC(=O)CN2CCN(c3cc(Cl)ccc3C)CC2)c(OC)cc1Cl 14196116 VBOZIWNRMYKSCW-UHFFFAOYSA-N 438.355 4.080 0 50 IIAA O=C(Cc1ccc2c(c1)OCO2)NC[C@@H]1Cc2cc(-c3ccsc3)cc(Cl)c2O1 14996257 KSFPCBFQNJCRQB-KRWDZBQOSA-N 427.909 4.460 0 50 IIAA O=C(c1cccc(C(F)(F)F)c1)[C@@H]1CCCN(Cc2cnc(N3CCOCC3)s2)C1 19771233 XCMCJRHXACXIHD-MRXNPFEDSA-N 439.503 4.093 0 50 IIAA Cc1nnsc1C(=O)NC[C@H]1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1 20271632 ONXHQJIUGIMRNR-MRXNPFEDSA-N 435.427 4.146 0 50 IIAA CN(Cc1nc(-c2cccs2)no1)C(=O)C1CCN(Cc2ccc(Cl)cc2)CC1 67622668 YQQAYQCJOKOFCM-UHFFFAOYSA-N 430.961 4.322 0 50 IIAA Fc1ccc([C@H]2Cn3nnc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)c3CO2)cc1 169758250 ZJVXVKGXTYNYJJ-MRXNPFEDSA-N 447.348 4.304 0 50 IIAA COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)c2)cc1 241383469 MVOCVYBPMTZKLD-DWKCODDLSA-N 442.581 4.075 0 50 IIAA O=C(N1CCC(c2noc3cc(F)ccc23)CC1)C1(OCc2ccccc2)CCOCC1 426794271 QZFGVVZNBZCKAN-UHFFFAOYSA-N 438.499 4.439 0 50 IIAA COC(=O)[C@H]1CN(Cn2nc(-c3ccc(Cl)cc3)n(C)c2=S)Cc2ccccc21 1875302891 LGCLORHMOWHDJY-SFHVURJKSA-N 428.945 4.001 0 50 IIAA C[C@H](NC(=O)Cc1ccc(CNc2nccs2)s1)[C@H](O)c1c(F)cccc1Cl 2325860290 BIWCXYMCLCMFNK-VOJFVSQTSA-N 439.965 4.390 0 50 IIAA COc1ccc2c(c1)CCOC21CCN(C(=O)c2ccc(-c3ccccc3)nc2O)CC1 2356140646 NKVVGHPRPSUXDC-UHFFFAOYSA-N 430.504 4.167 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)Cc2ccc(Cl)cc2)cc1 634581 JKGJGTKKQQPHPX-UHFFFAOYSA-N 434.989 4.242 0 50 IIAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc4c(cc3Cl)OCO4)C2=O)cc1 1008100 APMHZTZEODCILM-IDUWFGFVSA-N 430.869 4.052 0 50 IIAA CCOC(=O)c1c(NC(=O)c2ccco2)sc(C(=O)Nc2cccc(OC)c2)c1C 2757824 NDGBMHJOYFIFHF-UHFFFAOYSA-N 428.466 4.339 0 50 IIAA C[C@]1(C2CCN(Cc3ccc4cccnc4c3)CC2)NC(=O)N(Cc2ccsc2)C1=O 11788196 OEIIVSRWUPOSSI-XMMPIXPASA-N 434.565 4.019 0 50 IIAA Cc1cc(C)n(-c2cccc(CN(C)C(=O)c3cn(Cc4ccc(Cl)cc4)nn3)c2)n1 12053939 SANCEJTWIMGEQE-UHFFFAOYSA-N 434.931 4.055 0 50 IIAA O=C1CC[C@](CCC(=O)N(CC2CCC2)C[C@@H]2CCCO2)(Cc2ccc(Cl)cc2)N1 12164153 ZABWOEGPHSNUQC-URXFXBBRSA-N 432.992 4.119 0 50 IIAA COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CN(C)Cc2cccnc2)c1 12201898 SDONTLGGPJNHBJ-HHHXNRCGSA-N 440.547 4.178 0 50 IIAA CCOc1ccc([C@@H](CC(=O)O)NC(=O)c2ccc(C)c(Br)c2)cc1OC 12412044 PBDLXAATUWVHDG-MRXNPFEDSA-N 436.302 4.111 0 50 IIAA O=C(Nc1ccc(Oc2ccccc2)nc1)[C@H]1CCCCN1Cc1ccc(OCCO)cc1 12436011 JZRVELCAXWJUOL-XMMPIXPASA-N 447.535 4.238 0 50 IIAA COc1ccc(C(=O)N[C@@H]2CCCc3c2cnn3-c2ccc(C)c(C)c2)c(OC)c1OC 12575774 BNWGKOSUNZTYGB-HXUWFJFHSA-N 435.524 4.322 0 50 IIAA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCN(c2ccccn2)CC1 16361125 BVRPXQHKSWZJPF-UHFFFAOYSA-N 438.578 4.116 0 50 IIAA COC(=O)c1cc(-c2cccc(OC)c2)nc2c1c(=O)[nH]c(=S)n2-c1cccc(C)c1 20605323 KNPTUQXMALWJLM-UHFFFAOYSA-N 433.489 4.214 0 50 IIAA Cc1cnc(C(=O)N2CCCC[C@H]2C(=O)Nc2ccc(Oc3ccccc3F)cc2)cn1 67447108 MYRJUWUQWSTKHQ-NRFANRHFSA-N 434.471 4.350 0 50 IIAA CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccc(F)cc3)[C@H](c3ccsc3)C2)cc1 170618374 VFGJOSMWTHNRCV-FQEVSTJZSA-N 443.525 4.250 0 50 IIAA O=C(O)c1ccccc1[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]2ON1c1ccccc1 245240525 ZDTSWYWUPWCDBR-HBMCJLEFSA-N 448.862 4.089 0 50 IIAA CC[C@H](C)N1C(=O)[C@@H]2[C@@H](C(=O)c3cccs3)N3c4ccc(C)cc4C(C)=C[C@H]3[C@@H]2C1=O 245256509 QFBQOHYYDQZFSX-NHWIGJJZSA-N 434.561 4.313 0 50 IIAA COc1ccccc1[C@H](NC(=O)[C@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1)c1nccn1C 248123102 KSBWKYKNPQXGQJ-HBFSDRIKSA-N 429.442 4.457 0 50 IIAA CCc1nccn1CCC(=O)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 952980350 PIFSFDPSIVAEMW-RUZDIDTESA-N 436.987 4.423 0 50 IIAA CC[C@]1(c2ccc(Br)cc2)C[C@H]1NC(=O)NCC[C@@H](N)Cc1ccccc1 2325866158 BUZYOOGHVBCMLV-KCZVDYSFSA-N 430.390 4.129 0 50 IIAA CC[C@]1(c2ccc(Br)cc2)C[C@@H]1NC(=O)NCC[C@@H](N)Cc1ccccc1 2325866159 BUZYOOGHVBCMLV-RZUBCFFCSA-N 430.390 4.129 0 50 IIAA Cc1ccc([C@H](C)C(=O)N2CCC([S@@](C)(=O)=NC(=O)[C@@H]3CCC(F)(F)C3)CC2)cc1 2332238601 FEPCRDMURBAMIC-BGVPPVBASA-N 440.556 4.149 0 50 IIAA Cc1ccc(N2CCN(S(=O)(=O)c3cc(Br)c(C)cc3C)CC2)c(C)c1 936483 PDOQVILVEOWEAM-UHFFFAOYSA-N 437.403 4.194 0 50 IIAA Cc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2Cl)cc1 1169188 MQTHCXUZGSGNSX-UHFFFAOYSA-N 430.698 4.380 0 50 IIAA Cc1ccc(C)c(NC(=O)CSC2=N/C(=C/c3cnn(C)c3)C(=O)N2c2ccccc2)c1 2785853 WVFYFBFIIOHGOA-CIAFOILYSA-N 445.548 4.153 0 50 IIAA COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1cc2ccccc2o1 2860604 ZATNFHKRVAVPQV-UHFFFAOYSA-N 435.461 4.414 0 50 IIAA COC[C@@H]1CCCN(Cc2c(C(=O)N3CCCCCCC3)nc3ccc(Cl)cn23)C1 11819535 LFZKVTQJZJMDRH-GOSISDBHSA-N 432.996 4.252 0 50 IIAA O=C(CCOc1ccccc1)Nc1ccnn1C1CCN(C(=O)CCc2ccccc2)CC1 11932942 ZUIJCKBMGURGSR-UHFFFAOYSA-N 446.551 4.087 0 50 IIAA CCCO[C@H]1CCCN(C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)C1 12303777 QBOZYGCVJDVPMG-VWLOTQADSA-N 437.584 4.156 0 50 IIAA CCOC(=O)c1nn(CC(C)C)c2c1CN(C(=O)c1ccc(Oc3ccccc3)o1)CC2 14534784 ABIOZVLPWLXSIC-UHFFFAOYSA-N 437.496 4.300 0 50 IIAA O=C(c1ccc(F)cc1)N1CC[C@H]2[C@H](CCCN2C(=O)CCc2c[nH]c3ccccc23)C1 14955030 NWIRZFTTZMSHKI-YKSBVNFPSA-N 433.527 4.393 0 50 IIAA CCc1c(C)sc(NC(=O)/C=C/C(=O)O)c1C(=O)Nc1cccc(C(F)(F)F)c1 17094785 UDNGRVQPOSCIAO-BQYQJAHWSA-N 426.416 4.469 0 50 IIAA CCCn1cc(Br)c(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)n1 20616327 QJZHUEGKVMTXKD-UHFFFAOYSA-N 433.306 4.492 0 50 IIAA O=C(N[C@@H]1CCSc2ccc(F)cc21)N1CCCN(C(=O)Oc2ccccc2)CC1 170626533 VCCZHABVWFBWFG-LJQANCHMSA-N 429.517 4.279 0 50 IIAA O=C(NCCc1csc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)n1)[C@@H]1C[C@@H]1c1ccccc1 225629283 RUSBALDBXGUUSG-GXRSIYKFSA-N 431.561 4.348 0 50 IIAA FC(F)(F)Cn1cnc([C@H]2COCCN2c2ncnc3sc(-c4ccccc4)cc23)n1 241923269 UEMBSCHVTYKAPH-OAHLLOKOSA-N 446.458 4.090 0 50 IIAA CCS(=O)(=O)c1ccc(CCc2nc([C@H](C)OC)nn2-c2ccc(Cl)cc2)cc1 1875348878 FUKHLVKOLTWOJZ-HNNXBMFYSA-N 433.961 4.207 0 50 IIAA C[C@](CO)(Cc1ccc(Br)cc1)NC(=O)c1cc2sc(Cl)cc2[nH]1 2325851050 NQXNAYYAWBNOAI-QGZVFWFLSA-N 427.751 4.369 0 50 IIAA COC(=O)c1c(NC(=O)c2cc(SC)ccc2Cl)sc(C(=O)N(C)C)c1C 1002119 MGNQWBVAAKUZNI-UHFFFAOYSA-N 426.947 4.173 0 50 IIAA CCc1ccc(N2C(=O)C[C@H](SCC(=O)Nc3cccc(Br)c3)C2=O)cc1 1051813 WAKHREOGTLMGAW-KRWDZBQOSA-N 447.354 4.015 0 50 IIAA COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc(C)c2)cc1Br 1126812 UXGZAFXBWIDOPO-SFHVURJKSA-N 430.302 4.033 0 50 IIAA Cc1ccc(CN(CC(=O)Nc2cccc(F)c2)S(=O)(=O)c2ccc(C)cc2)cc1 1143511 BBMPKCFQDQRTMX-UHFFFAOYSA-N 426.513 4.272 0 50 IIAA O=C(N[C@@H](Cc1c[nH]c2ncccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 2583079 SEWQKWXKJVYKOO-QFIPXVFZSA-N 427.460 4.097 0 50 IIAA in-vitro COc1ccc(C(=O)N(Cc2cc3cccc(C)c3nc2N2CCC(O)CC2)C2CC2)cc1 12079698 HSPZNXUQQUMSQO-UHFFFAOYSA-N 445.563 4.318 0 50 IIAA O=C(NCCCc1ccncc1)[C@H]1CC12CCN(C(=O)/C=C/c1ccc(Cl)cc1)CC2 12245313 HWVZSNAHDZZPTP-QNBZTBGESA-N 437.971 4.126 0 50 IIAA Cc1cccn2c(CN3CCCC[C@@H]3CCCO)c(C(=O)N(C)CCc3ccccc3)nc12 12317855 PIYZFFDZVRUDKU-HSZRJFAPSA-N 448.611 4.084 0 50 IIAA Cc1nonc1CN(C)C(=O)c1cc(Cl)ccc1OC1CCN(C2CCCC2)CC1 12386462 RQOWSUNCGDVMNI-UHFFFAOYSA-N 432.952 4.089 0 50 IIAA O=C([C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(Cc2ccc(O)cc2)C1)N1CCCC1 14746807 HWPRPEVEXSPIGO-XUZZJYLKSA-N 434.580 4.020 0 50 IIAA CCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2ccc(CSC)o2)C1 15072385 FIJRXKCFNSNZQI-JOCHJYFZSA-N 437.508 4.449 0 50 IIAA COc1ccc(C2(C(=O)NC[C@H]3Cc4cccc(-c5cnccn5)c4O3)CCCC2)cc1 19111629 GCTOXEHPGWBGMZ-OAQYLSRUSA-N 429.520 4.084 0 50 IIAA CCCC[Sn](CCCC)(CCCC)c1csc(C2(O)COC2)n1 169919248 UBCXEYOVGVNHSH-UHFFFAOYSA-N 446.245 4.417 0 50 IIAA C/C(=C\C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCCC1)c1ccc(C(F)(F)F)cc1 215010759 MSSKILFZEYHDPB-RLHAVTDZSA-N 430.470 4.459 0 50 IIAA CCC(=O)c1ccc(OC[C@H](O)CN2C(SCc3ccccc3)=N[C@@H]3C=CC=C[C@H]32)cc1 252444473 KMCGQZHNHONOPW-GMKZXUHWSA-N 448.588 4.487 0 50 IIAA Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)C3(c4ccc(C(F)(F)F)cc4)CC3)C2)nc1 436068075 VKZGGGNTYMUNHI-INIZCTEOSA-N 431.458 4.318 0 50 IIAA O=C(N=[S@]1(=O)CCCN(C(=O)c2csc(C3CC3)n2)CC1)C1[C@@H]2CCCCCC[C@@H]12 2332238556 CLBMBSNKTDSXDK-QRYFSLSHSA-N 449.642 4.077 0 50 IIAA O=C(N[C@@H]1CCOC1)c1cccc(-c2ccc3[nH]c(O)c(-c4cccs4)c(=O)c3c2)c1 2356136596 AQYYOJBFQVVAEN-QGZVFWFLSA-N 432.501 4.148 0 50 IIAA O=C(COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)c1ccc(Cl)cc1 2942768 UKBDITXHNSWBPM-UHFFFAOYSA-N 425.868 4.308 0 50 IIAA COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)cc2)cc1Cl 2978946 WQKVDVCCZDDRDA-UHFFFAOYSA-N 429.885 4.321 0 50 IIAA O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1ccc(F)cc1 6445299 JYWNYFSPJGSMOU-UHFFFAOYSA-N 427.863 4.287 0 50 IIAA Cc1ccc(C)c(NC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)C[S@]3=O)c1 6577707 MWYJZRBSCGEUEY-HKBQPEDESA-N 436.508 4.349 0 50 IIAA COc1ccccc1[C@H]1CC(c2ccc(Br)cc2)=NN1C(=O)CCC(=O)O 9368618 WJPLXRUTKRWWBO-QGZVFWFLSA-N 431.286 4.000 0 50 IIAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)NCCc2ccc(O)cc2)c1 12076031 HJECXHSKKWPUIM-UHFFFAOYSA-N 438.568 4.159 0 50 IIAA Cc1csc(-c2cc(C(=O)N3CCCC[C@H]3c3cccnc3)cc(-n3cnnn3)c2)c1 12247093 FBZXXLXHUHQBRO-NRFANRHFSA-N 430.537 4.462 0 50 IIAA CC[C@H](C)CNc1cnc2c(c1)c(NC(=O)[C@@H](C)CC)c(C(=O)OC)n2C[C@H]1CCCO1 14746977 WRKNTVLFHOIIKL-XYJFISCASA-N 444.576 4.445 0 50 IIAA COc1ccc(-c2nc(CNC(=O)c3cn(Cc4ccccc4)c4ccccc34)n[nH]2)cc1 110979626 YVPYSCFBYIZJPK-UHFFFAOYSA-N 437.503 4.413 0 50 IIAA COC[C@](C)(CNC(=O)C[C@@H](C)c1ccccc1F)NC(=O)C[C@H](C)c1ccccc1F 252505828 NPKHTTRFSNVMFT-UZEJHQAJSA-N 446.538 4.290 0 50 IIAA COc1cc(C2(C(=O)N[C@H]3C[C@H](C)S(=O)(=O)c4sccc43)CCCC2)ccc1C 427996394 YXXUIYFSNIVGTK-YJBOKZPZSA-N 433.595 4.300 0 50 IIAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CN1CC[C@@]23OCCCN2C(=O)C[C@@H]13 1857741012 XWMDIUXPALWIGP-BVAGGSTKSA-N 432.520 4.340 0 50 IIAA C[C@H](NC(=O)c1c[nH]nc1-c1cccc(Cl)c1)[C@@H](O)c1ccc(Br)cc1 1875254716 BSSHCQNXNCMJMD-BBATYDOGSA-N 434.721 4.345 0 50 IIAA Cn1nnnc1-c1ccc(NC(=O)NCc2csc(-c3cc4ccccc4o3)n2)cc1 1875352920 GGQLHRWHTYXOKG-UHFFFAOYSA-N 431.481 4.069 0 50 IIAA O=C(c1cc(-c2ccc(Cl)s2)nc2ccccc12)N1CCN(c2ncccn2)CC1 656314 CRZOWOKXBPJITC-UHFFFAOYSA-N 435.940 4.369 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCC2)Cc2ccc(Cl)c(Cl)c2)cc1 1015415 OOZDJOQEBBWKNL-UHFFFAOYSA-N 441.380 4.115 0 50 IIAA O=c1[nH]c2nc(SCc3ccc(Cl)cc3)ncc2c(=O)n1-c1cccc(Cl)c1 2223655 YPQLQVQSCMNFPZ-UHFFFAOYSA-N 431.304 4.068 0 50 IIAA Cc1cc(C)cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c1 2854727 IVMCANQTYHMVFF-UHFFFAOYSA-N 436.533 4.072 0 50 IIAA CCOc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)ccc1OCc1ccccc1 9272163 ARECINJCEDFZCY-UHFFFAOYSA-N 434.496 4.319 0 50 IIAA Cc1nc(CNC(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)sc1C 11754062 RPUHNTOAKRFCPA-UHFFFAOYSA-N 436.581 4.128 0 50 IIAA O=C(Cc1ccc2c(c1)OCO2)NCc1nc(NC2CCCC2)c2cc(Cl)ccc2n1 11881172 ZRUXBGVXUMQEEG-UHFFFAOYSA-N 438.915 4.225 0 50 IIAA O=C(NCCCc1ccncc1)[C@@H]1CC12CCN(C(=O)Cc1cccc3ccccc13)CC2 12211588 DDHFHZOLBHQAEA-VWLOTQADSA-N 441.575 4.155 0 50 IIAA O=C(c1cc(COc2ccc(-n3cncn3)cc2)on1)N1CCCC[C@H]1c1cccc(F)c1 12479679 YRKQIBSBODLMSM-QHCPKHFHSA-N 447.470 4.341 0 50 IIAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)[C@@H](C)n2nc(C)cc2C)CC1 12593535 BXSNNHPBSRPKGP-GOSISDBHSA-N 431.964 4.129 0 50 IIAA Cc1ccc(C(=O)N2CCC(CCC(=O)N3CCC(Cc4ccccc4)CC3)CC2)c(O)n1 12594222 YFZGEPCOCVMDEM-UHFFFAOYSA-N 449.595 4.209 0 50 IIAA Cc1ccc2nc(-c3ccccn3)cc(C(=O)N3CCN(Cc4ccc(C)o4)CC3)c2c1 13321649 NHAWQMWNXYDRCQ-UHFFFAOYSA-N 426.520 4.465 0 50 IIAA CC(C)Cn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1cc(-c2ccccc2)on1)C3 14996054 NOKKVNJQCWRHSV-QGZVFWFLSA-N 434.565 4.416 0 50 IIAA O=S(=O)(NNC(=S)Nc1cc(Cl)ccc1Cl)c1cc(Cl)ccc1Cl 19642664 NQJKYEZHWPXXLX-UHFFFAOYSA-N 445.180 4.480 0 50 IIAA CCOC(=O)c1c(NC(=S)N2CCN(c3ccccc3O)CC2)sc2c1CCCC2 19643954 AOLODOQWEWFWQN-UHFFFAOYSA-N 445.610 4.028 0 50 IIAA O=C(Nc1ccc(Br)cc1)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 101079027 ZEMCMVIOUQAELG-OYUDYFSCSA-N 437.293 4.013 0 50 IIAA C#CCOc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 146484747 COXQVDBEMQQDOE-RUZDIDTESA-N 441.483 4.233 0 50 IIAA COC(=O)C[C@H](c1ccc(-c2ccc(C(=O)O)cc2)o1)c1oc2ccccc2c(=O)c1O 253413097 TTWHFAOHOZHZSM-MRXNPFEDSA-N 434.400 4.152 0 50 IIAA biogenic Cc1nc(C(=O)Nc2cccc(OC(F)(F)F)c2)nn1-c1ccc(OC(F)F)cc1 261490670 VMBXTSXCJXRGHM-UHFFFAOYSA-N 428.317 4.328 0 50 IIAA C[C@@H](Cn1ncc2ccccc2c1=O)NC(=O)NC[C@@H](Cc1ccccc1)c1ccccc1 480003619 YBGNCZNWGALJDK-GBXCKJPGSA-N 440.547 4.111 0 50 IIAA Cc1cc(-c2cccc(Cl)c2)ccc1NC(=O)NC[C@H]1CCC[C@]12NC(=O)N(C)C2=O 752668642 HQCBFOJCDOTJJZ-HXOBKFHXSA-N 440.931 4.157 0 50 IIAA Cc1cccnc1C1(CNC(=O)[C@H]2CCCN2c2ncc(C(F)(F)F)cc2Cl)CC1 1875260857 FFTYQGPSZCUQTE-MRXNPFEDSA-N 438.881 4.274 0 50 IIAA O=C(c1cc(-c2ccco2)nc2onc(C3CC3)c12)N1CCC(c2nncn2C2CC2)CC1 2325726736 GJXWKFDCQCEHEK-UHFFFAOYSA-N 444.495 4.306 0 50 IIAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OCc2cccc(Cl)c2)cc1 627299 UNSIRPAXHDFLBP-UHFFFAOYSA-N 441.911 4.500 0 50 IIAA O=C(N[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCCc2ccccc21 986322 LKRAEVAUDLYSIV-QHCPKHFHSA-N 425.488 4.014 0 50 IIAA Cc1ccc(N2C[C@@H](C(=O)OCc3cccc(C(=O)Oc4ccccc4)c3)CC2=O)cc1 1124790 BBKJRYGCKCPWSV-NRFANRHFSA-N 429.472 4.311 0 50 IIAA COC(=O)c1ccc([C@H]2[C@@H](Oc3ccc(OC)cc3)C(=O)N2Cc2ccc(F)cc2)cc1 1444372 JPTMQBPNEPHVIH-XZOQPEGZSA-N 435.451 4.152 0 50 IIAA Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 6229147 DQUPTQLNLVRLDL-AWEZNQCLSA-N 433.580 4.372 0 50 IIAA CCCN(C(=O)CCn1cnc2onc(-c3ccc(F)cc3)c2c1=O)c1ccccc1C 8595962 AGCNGHAXRXSWBX-UHFFFAOYSA-N 434.471 4.332 0 50 IIAA Cc1nc(C(=O)N2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)cs1 12094411 VFWYDSCOHFZITL-UHFFFAOYSA-N 437.569 4.087 0 50 IIAA CCOC(=O)[C@]1(Cc2cccc(Cl)c2)CCCN(Cc2cccn2-c2ncccn2)C1 12596568 NRCVXZLWNIVZQZ-DEOSSOPVSA-N 438.959 4.309 0 50 IIAA COc1cccc(-c2cc(C(=O)N3N=C(C)C[C@]3(O)C(F)(F)F)c3ccccc3n2)c1 17096390 AJRYPFRMAPYNAT-NRFANRHFSA-N 429.398 4.383 0 50 IIAA COc1ccc2cc([C@@]3(C)NC(=O)N(CN4CCC[C@H]4c4cccs4)C3=O)ccc2c1 239358418 NGIVPLBWISRNAL-GBXCKJPGSA-N 435.549 4.472 0 50 IIAA C[C@@]1(c2ccc(Br)s2)NC(=O)N(Cc2nc(Cl)ccc2Cl)C1=O 762475408 PMESBPSCVAMORK-AWEZNQCLSA-N 435.130 4.180 0 50 IIAA O=C(NCCOc1ccccc1)[C@H]1CC[C@H](n2cc(COc3ccc(Cl)cc3)nn2)C1 1875333753 KEPSGSLORMEJEF-PXNSSMCTSA-N 440.931 4.047 0 50 IIAA Cc1c(Cl)sc(Cl)c1S(=O)(=O)N(CC(=O)N1CCCCCC1)C(C)C 1875354845 QOLHODXHCANNED-UHFFFAOYSA-N 427.419 4.165 0 50 IIAA CO[C@@]1(C(F)(F)F)CCCN(c2cc(C(=O)Nc3cnn(C4CCCC4)c3)ccn2)C1 1875356563 QMFPTSJCAKPXIE-FQEVSTJZSA-N 437.466 4.193 0 50 IIAA CCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(F)cc4)cc3n2)cc1 1181553 STBFMCWJCKGVMQ-UHFFFAOYSA-N 449.511 4.394 0 50 IIAA CCCc1cc2c3c(c(=O)oc2cc1OC(=O)CCNC(=O)OCc1ccccc1)CCC3 2116381 GXFYJBVSUIHDDQ-UHFFFAOYSA-N 449.503 4.456 0 50 IIAA biogenic Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)Cn1nc(C(F)(F)F)cc1C1CC1 2735303 QROYVWZNGHFFBB-UHFFFAOYSA-N 435.425 4.419 0 50 IIAA CCc1ccc(CN(C(=O)c2oc3ccc(C)cc3c2C)[C@H]2CCS(=O)(=O)C2)cc1 5012817 SKWVBTKQWSXASU-FQEVSTJZSA-N 425.550 4.442 0 50 IIAA COCc1ccc(C(=O)N2CCC[C@@H](CCC(=O)NCc3ccc(F)c(F)c3)C2)s1 12228143 GELMQHGBWSCEPX-HNNXBMFYSA-N 436.524 4.122 0 50 IIAA COc1cccc(-n2c(SCCN3CCCC3)nnc2C2CCN(CC(C)C)CC2)c1 12243839 MVXGZFAOBBUOPP-UHFFFAOYSA-N 443.661 4.299 0 50 IIAA CCc1noc(C)c1C(=O)N(CC1CCN(Cc2ccccc2C)CC1)C[C@@H]1CCCO1 12719108 LFBLCGASVLZTRN-QHCPKHFHSA-N 439.600 4.387 0 50 IIAA CCN(CC)C(=O)c1cnn2c1N[C@H](c1ccc(OC)c(OC)c1)C[C@H]2C(F)(F)F 12848548 MIUFQIUOOJDZJW-YOEHRIQHSA-N 426.439 4.043 0 50 IIAA Cc1ccc(SCCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1 14186088 FKJAZGCVUBEGBH-UHFFFAOYSA-N 440.590 4.342 0 50 IIAA Cc1cc(C)c(CN2CCc3nnc([C@@H](C)NC(=O)CCc4ccccc4)n3CC2)cc1C 14878633 BAGKDXNTTQDNSI-JOCHJYFZSA-N 445.611 4.072 0 50 IIAA COc1ccc2c(C)nc(N3CCC(C(=O)N[C@@H]4CCCc5ccccc54)CC3)nc2c1 14879072 XAUOLTDBLLDPSR-HSZRJFAPSA-N 430.552 4.357 0 50 IIAA C[C@H](c1ccon1)N(C)Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12 20910821 TYPGFQVPABFNCY-MRXNPFEDSA-N 449.942 4.367 0 50 IIAA FC(F)Oc1cc(Br)c(I)c(Br)c1 36532732 ZARAGKIPGYVLAZ-UHFFFAOYSA-N 427.808 4.418 0 50 IIAA CS(=O)(=O)Nc1ccccc1C1=NN(C(=O)c2cccs2)[C@@H](c2ccccc2)C1 225516444 AKQXULNUHYQPEX-LJQANCHMSA-N 425.535 4.111 0 50 IIAA C[C@H]1CN(CCC(=O)N[C@H](c2ccccn2)C(F)(F)F)Cc2cc(Cl)ccc2O1 252448917 WTQODOYCKGEZHN-ORAYPTAESA-N 427.854 4.128 0 50 IIAA CCOc1ccc2oc(-c3ccccc3)c(C(=O)N(C)[C@H]3C[C@H]4CNC(=O)C[C@H]4C3)c2c1 1704345031 TXPXWOXZHWNNGH-CEXWTWQISA-N 432.520 4.485 0 50 IIAA Cc1ccc(-c2n[nH]c(C)n2)c(NC(=O)CNc2ccc3c(c2)CN(CC(F)(F)F)C3)c1 1875305064 DZYCDXOZJXPLBK-UHFFFAOYSA-N 444.461 4.017 0 50 IIAA COc1ccc(C2=NN(C(=O)CCC(=O)O)[C@H](c3ccc(Br)cc3)C2)cc1 647608 HEXHRPQEZCKXMF-SFHVURJKSA-N 431.286 4.000 0 50 IIAA Cc1ccc(CN(CC(=O)Nc2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 683410 HTHURHVBPGXRMG-UHFFFAOYSA-N 428.941 4.478 0 50 IIAA COc1ccccc1CCNC(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)n1 902258 VPNZQDLYAADDTI-UHFFFAOYSA-N 437.443 4.215 0 50 IIAA O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cc2ccccc2o1 1142175 PPJPVGABWPKKEW-UHFFFAOYSA-N 449.454 4.415 0 50 IIAA COc1cccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)c1 1153844 FYHKLPLIQFSDJI-UHFFFAOYSA-N 449.846 4.189 0 50 IIAA CCOC(=O)c1cc(CC)sc1NC(=O)c1ccccc1I 1194733 ZNEZQKAICSSQGV-UHFFFAOYSA-N 429.279 4.344 0 50 IIAA COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1OC 1214760 FKENCIDOIBMBKM-YVLHZVERSA-N 432.885 4.032 0 50 IIAA O=c1nc(SCc2nnc(S)n2-c2ccccc2)[nH]c2sc3c(c12)CCCC3 2665418 KGYMOSQCTTVFQO-UHFFFAOYSA-N 427.580 4.025 0 50 IIAA O=C(Cc1c(F)cccc1Cl)N1CCCN(C(=O)Cc2c(F)cccc2Cl)CC1 2730393 JPFORQBQQQIFFZ-UHFFFAOYSA-N 441.305 4.118 0 50 IIAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(Cc3ccc(F)c(OC)c3)CC2)c1 12056694 ZLKQVTQLQCWEEB-UHFFFAOYSA-N 442.531 4.122 0 50 IIAA COc1ccccc1CN1CCC2(CC[C@H](CNC(=O)c3ccccc3SC)O2)CC1 12135732 JPOGQAHAXWRWQI-HXUWFJFHSA-N 440.609 4.361 0 50 IIAA Cc1ccccc1-c1cn[nH]c1[C@H]1CCCN(C(=O)c2cn(C)c3ccccc3c2=O)C1 12217416 VICSUKBPPORHTR-SFHVURJKSA-N 426.520 4.257 0 50 IIAA Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ncn(Cc4ccccc4Cl)n3)sc21 20616191 NMURXWYIICSKGY-UHFFFAOYSA-N 440.838 4.199 0 50 IIAA COc1ncc(Cl)cc1Nc1ccc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)cn1 219954887 KKFMFYGEYZKANS-AWEZNQCLSA-N 433.940 4.328 0 50 IIAA COc1ccccc1-c1n[nH]cc1C(=O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21 299754430 NYFNOLMYHKOVBN-NVNZTLJMSA-N 432.568 4.121 0 50 IIAA biogenic CN(Cc1ccc2c(c1)CN(C(=O)[C@@H]1CC13CCCC3)CCO2)Cc1cc(C2CC2)[nH]n1 299779995 LQCHAJRJNHLCBE-QFIPXVFZSA-N 434.584 4.220 0 50 IIAA Cc1cc(C)cc(-c2cc(NC(=O)Nc3cccc(N4C(=O)NC(C)(C)C4=O)c3)n[nH]2)c1 1476519132 BIESVUNIVVGDKE-UHFFFAOYSA-N 432.484 4.172 0 50 IIAA CCOc1ccc(-c2nnc(N3CC[C@@]4(C3)OCc3ccccc34)n2C[C@H]2CCCO2)cc1 1875253040 AMFFACVRENDCRN-GJZUVCINSA-N 446.551 4.159 0 50 IIAA CNC(=O)c1cccc(NC(=O)c2cc(C)n(CCOc3ccccc3Cl)c2C)c1 1875390473 FDYVNNYJVKZWSC-UHFFFAOYSA-N 425.916 4.449 0 50 IIAA CCOC(=O)c1cc(C(=O)c2ccc(OC)c(OC)c2)n2cnc(-c3cccs3)cc12 633274 SLUMBJLBCBDOLM-UHFFFAOYSA-N 436.489 4.488 0 50 IIAA CCN(CC)CC(=O)Nc1ccc2c(c1)N(C(=O)CN(CC)CC)c1ccccc1CC2 869977 OCENEPXQFHBLMK-UHFFFAOYSA-N 436.600 4.072 0 50 IIAA Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Br)s3)C2=O)c1 1011453 PJUHYHUEGAQWHG-JYRVWZFOSA-N 437.340 4.494 0 50 IIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)c2ccccc2)cc1 1115868 XVTTVQHNAYWYKF-UHFFFAOYSA-N 448.903 4.322 0 50 IIAA CCOC(=O)c1sc(NC(=O)CSc2ccc(F)cc2)c(C(=O)OCC)c1C 2879106 HKDNTFKBSQCNFW-UHFFFAOYSA-N 425.503 4.280 0 50 IIAA Cc1cnc(C)c(-c2cccc3c2O[C@@H](CNC(=O)Cc2c(C)[nH]c4ccccc24)C3)n1 11882362 JAOTYCVIQZDION-LJQANCHMSA-N 426.520 4.213 0 50 IIAA Cc1ccccc1C(=O)N(CCCN(C)C)CC1CCN(C2Cc3ccccc3C2)CC1 12021430 LCDUPQGXKGRRID-UHFFFAOYSA-N 433.640 4.268 0 50 IIAA O=C(CC[C@@H]1CCCN(C(=O)c2cnn(Cc3ccccc3)c2)C1)NCc1ccccc1F 12430844 MGRLUHXAXSGKRJ-NRFANRHFSA-N 448.542 4.019 0 50 IIAA C[C@@H](CNC(=O)COc1ccc2ccccc2c1)NC(=O)COc1ccc2ccccc2c1 12576187 AZTYIWNBHYBCID-IBGZPJMESA-N 442.515 4.072 0 50 IIAA Cc1cc(C)n(CCNCc2cc3cc4c(cc3nc2OCc2cccnc2)CCC4)n1 14983455 STAGUIPTVSKTCP-UHFFFAOYSA-N 427.552 4.301 0 50 IIAA Cc1cc(F)ccc1N1CCC(N2CCC[C@H](N3CCN(c4ccccc4)CC3)C2)CC1 19219988 LTOWNUVFTTWBPT-SANMLTNESA-N 436.619 4.390 0 50 IIAA O=S(=O)(c1ccc(NC(=S)N2CCC(Cc3ccccc3)CC2)cc1)N1CCCC1 19639129 YTBFEOQIEKPVNU-UHFFFAOYSA-N 443.638 4.123 0 50 IIAA COc1cc([C@@H]2c3cc4c(cc3O[C@@](C)(N3CCCC3)[C@@H]2C)OCO4)cc(OC)c1OC 36370637 SMDGYUXIZWCCHF-GKLUMCFYSA-N 441.524 4.414 0 50 IIAA Cc1ccc(N2CCN(C(=O)c3cc4n(n3)C[C@H](c3ccc(Cl)cc3)OC4)CC2)cc1 169759598 FFXKXAOXGXGHFK-HSZRJFAPSA-N 436.943 4.079 0 50 IIAA COCCn1ccc2c(OCC(=O)N[C@H]3CCCc4c3[nH]c3ccc(OC)cc43)cccc21 263587994 NURMBFUHIOWEFK-QFIPXVFZSA-N 447.535 4.350 0 50 IIAA Cc1ccc(O)c(C2=C/C(=C(\O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)N=N2)c1 334158145 TUEPIRKMQRHYPO-OBGWFSINSA-N 428.495 4.360 0 50 IIAA C[C@@H]1CN(C(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)Cc2ccccc21 916553197 ZWZNQMWBVJFETE-MRXNPFEDSA-N 431.517 4.007 0 50 IIAA COc1cc(-c2nc(-c3ccccc3)c(-c3oc(C)cc(=O)c3O)[nH]2)cc2c1OCCO2 1848442555 ANAGIGLDODSRRH-UHFFFAOYSA-N 432.432 4.158 0 50 IIAA O=C(/C=C/c1ccc(OCc2cccnc2)cc1)NC[C@H](O)c1cc(F)cc(Cl)c1 2325745382 QVSIROCNXDWQGG-PABBZOGXSA-N 426.875 4.316 0 50 IIAA O=C(CNC(=O)OCc1ccccc1)Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3 634532 QDDGXJQVQPUYRB-UHFFFAOYSA-N 441.867 4.157 0 50 IIAA CCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc2c1CC(C)(C)OC2 866581 SYKSTQJCCGTTLH-UHFFFAOYSA-N 449.525 4.054 0 50 IIAA O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O 1111915 RQSGIYSIHLDSPQ-UHFFFAOYSA-N 425.366 4.149 0 50 IIAA Cc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 1144387 DKQUCOBGGMUWFR-UHFFFAOYSA-N 430.913 4.467 0 50 IIAA CC(C)(C)OC(=O)C[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 2541680 XXXSUGLINJXRGT-HNNXBMFYSA-N 425.481 4.100 0 50 IIAA in-vitro CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCC(=O)O 2827276 BPJNXTQWSDACBJ-ODLFYWEKSA-N 427.478 4.094 0 50 IIAA O=C(CSc1nnc(-c2ccccc2)o1)Nc1ccccc1I 3538267 JBCVYKWMTGNHOU-UHFFFAOYSA-N 437.262 4.072 0 50 IIAA Cc1cc(C)cc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(Cc2ccoc2)CC3)c1 11786817 TXWFMULWQGCNJA-JOCHJYFZSA-N 435.572 4.063 0 50 IIAA COc1ccc(CNC2(c3ccccc3)CC2)cc1OC[C@H](O)CN(C)Cc1ccccc1 12051539 SUDQJEZTBWPIQL-RUZDIDTESA-N 446.591 4.346 0 50 IIAA C[C@H]1CN(CCC(=O)N2CCCC[C@@H]2c2nc3cc(F)ccc3[nH]2)Cc2ccccc2O1 12078475 CDGNBWWVLIWAKE-HTAPYJJXSA-N 436.531 4.429 0 50 IIAA CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2nc(-c3ccccc3)no2)CC1 12227410 RTJVGBNHGGBOMI-UHFFFAOYSA-N 435.524 4.351 0 50 IIAA O=C(CCc1ccco1)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@H]1CCCO1 12438668 CSMJEHXPOCQQSB-AREMUKBSSA-N 436.596 4.099 0 50 IIAA CC[C@@H](C)n1cc(C(=O)NCc2cc(F)ccc2C)c(=O)c(C(=O)N2CCCCCC2)c1 15000002 NLMADGDKLUPYOF-GOSISDBHSA-N 441.547 4.213 0 50 IIAA COC(=O)c1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)sc(C)c1-c1ccc(OC)cc1 17097511 ZXECJYSADASNSH-HOTGVXAUSA-N 431.510 4.348 0 50 IIAA CC(C)OCCCn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1cccc(F)c1)C3 20906636 NVSBDTZKVZQMDE-GOSISDBHSA-N 429.561 4.059 0 50 IIAA Cc1nccnc1N1CCN(C(=O)c2ccccc2-c2ncc(-c3ccccc3F)o2)CC1 225655286 RYIVPNCDZNSPAF-UHFFFAOYSA-N 443.482 4.209 0 50 IIAA CCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 239046885 FYMQLSVHRSICAL-UOVPBQLFSA-N 425.506 4.443 0 50 IIAA COc1ccc(CN(C[C@H]2CCCO2)C(=O)c2sccc2C)cc1OCC1(C)COC1 299774517 DNDMRQJKEHEWFI-LJQANCHMSA-N 445.581 4.302 0 50 IIAA Cc1cc(=O)c(O)c(-c2nc(-c3cc(Br)cn3C)[nH]c2-c2ccccc2)o1 1776111942 YVZUVFOEMDLWQC-UHFFFAOYSA-N 426.270 4.479 0 50 IIAA COc1ccc(CC[C@@H](NC(=O)[C@H](CC(F)(F)F)c2cccc(F)c2)C(=O)O)cc1 2325876540 YTQURTDYBVRVHC-QZTJIDSGSA-N 427.394 4.073 0 50 IIAA CSc1nnc2c(n1)O[C@@H](c1ccc3c(c1)OCO3)Nc1ccc(Br)cc1-2 683669 XKNDHTWLJKKZKG-INIZCTEOSA-N 445.298 4.255 0 50 IIAA Cc1cccc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 1182793 NNNJELIFDSKJCG-UHFFFAOYSA-N 430.698 4.380 0 50 IIAA C[C@H](NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1C)c1ccccc1 2835504 PZMNOTSBLRHXMC-ZDUSSCGKSA-N 431.359 4.214 0 50 IIAA CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)CC1 8683649 MEQHUDRSLLZLQD-UHFFFAOYSA-N 437.540 4.151 0 50 IIAA O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccco1)N2)N1CCN(c2ccccc2)CC1 9411016 IBWUFYINTBUFDI-QFBILLFUSA-N 445.445 4.099 0 50 IIAA CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OC[C@H](O)CNC(C)(C)C)cc12 9601935 NJRTVOHNUFWLMU-HXUWFJFHSA-N 438.568 4.303 0 50 IIAA CCn1nc(C)cc1C(=O)NC[C@@H]1Cc2cc(C)cc(-c3cc(C(C)=O)ccc3F)c2O1 12077912 ZXMXCNHWBFLZMG-IBGZPJMESA-N 435.499 4.262 0 50 IIAA COc1cccc(CNC(=O)CC[C@@]2(Cc3cccc4ccccc34)CCC(=O)N2)c1OC 12183937 HEWCZSIFQPVBBJ-MHZLTWQESA-N 446.547 4.145 0 50 IIAA CC(C)CN(C)C(=O)c1cn(C2CCCC2)cc(C(=O)N[C@H](C)Cc2ccsc2)c1=O 12219195 WWMROEIRDFTUHL-QGZVFWFLSA-N 443.613 4.114 0 50 IIAA O=C(Nc1cccc(-n2cccn2)c1)[C@H]1CCCN(Cc2c[nH]nc2-c2ccccc2)C1 12302906 DPPZDVFXVREOHP-FQEVSTJZSA-N 426.524 4.113 0 50 IIAA C[C@H](c1nccs1)N(C)Cc1c(C(=O)N(C)CCc2ccccc2)nc2sccn12 12316786 FCAYPPPOMYVMGL-MRXNPFEDSA-N 439.610 4.360 0 50 IIAA COCCN(C[C@H]1CCCN(C2Cc3ccccc3C2)C1)C(=O)Cc1c[nH]c2ccccc12 12458839 ROCCWSGQDNAVKZ-NRFANRHFSA-N 445.607 4.065 0 50 IIAA CN(CCc1ccccn1)C(=O)CC[C@@H]1CCCN(Cc2ccccc2OC(F)F)C1 13594287 YUYJVZYZSCLFPA-IBGZPJMESA-N 431.527 4.376 0 50 IIAA O=C(c1cc2ccccc2o1)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2ccncc2)C1 14535055 NQCSLSVSOQUNIS-QFIPXVFZSA-N 447.535 4.030 0 50 IIAA COc1cc(C(=O)c2coc3ccc(OCC(=O)OC(C)C)cc23)cc(OC)c1OC 170622165 IFSAFXBUEJKDMB-UHFFFAOYSA-N 428.437 4.020 0 50 IIAA Cc1nn(C)c(C)c1[C@H](C)N(C)Cc1cc2ccc(F)cc2n(Cc2ccncc2)c1=O 299778568 QNBFCKGEDVOHHG-KRWDZBQOSA-N 433.531 4.127 0 50 IIAA N[C@@H]1CCO[C@H]([C@H]2CCCN(C(=O)c3csc(-c4ccc(Cl)cc4Cl)n3)C2)C1 1775988959 UVADMDMBBNVPOC-WRSAYESZSA-N 440.396 4.475 0 50 IIAA CCOC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCN(C(=O)OCC)C2 666145 XEVVLBIYHHVPAJ-UHFFFAOYSA-N 436.917 4.345 0 50 IIAA O=C(Nc1c(C(=O)N2CCCC2)cnn1-c1ccccc1)c1ccc(Br)cc1 751927 YOBKIDBARHTOCR-UHFFFAOYSA-N 439.313 4.123 0 50 IIAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3oc4ccccc4c3C)cc2)n1 908243 XYNCFLACDZZQEL-UHFFFAOYSA-N 436.493 4.201 0 50 IIAA CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(OC(=O)c3ccccc3)cc2)NC(=O)N1 956306 BPDBCULMCXDFKM-HSZRJFAPSA-N 442.471 4.277 0 50 IIAA CCOC(=O)c1c(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)sc2c1CCCC2 1148139 IJZGQZDLLGZWDT-ZHACJKMWSA-N 445.537 4.481 0 50 IIAA CCOC(=O)CN1C(=O)S/C(=C/c2ccc(O[C@H](C)CC)c(Br)c2)C1=O 1166598 ZBHADQVTZYKJPX-BTAWCLGRSA-N 442.331 4.226 0 50 IIAA COc1cccc(NC(=S)N[C@@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c1 1187897 LARWFTASYLCLDB-MRXNPFEDSA-N 446.787 4.037 0 50 IIAA O=C(Cc1ccccc1)NC(NC(=O)Cc1ccccc1)c1ccc(Br)cc1 3408021 LWOMWSOFFUKQIC-UHFFFAOYSA-N 437.337 4.166 0 50 IIAA O=C(c1ccc(Cl)cc1)N(Cc1ccc(Br)cc1)N1C(=O)CCCC1=O 9591827 FNJJRYFVOOWHIJ-UHFFFAOYSA-N 435.705 4.199 0 50 IIAA COc1ccc(-n2ccnc2CN(C)CC2CCN(CCc3ccc(F)cc3)CC2)cc1 11819888 CXXGYTHJCVQCHW-UHFFFAOYSA-N 436.575 4.407 0 50 IIAA CCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2ccc(COC)s2)C1 12590049 PRRNULGONNAGJG-QFIPXVFZSA-N 437.508 4.201 0 50 IIAA CC(=O)N1CCC(C(=O)N2CCC[C@@H](C(=O)c3ccc(-c4ccccc4)c(F)c3)C2)CC1 14974190 CTBRTURCCZORON-JOCHJYFZSA-N 436.527 4.173 0 50 IIAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)CSc2ccccn2)C3)s1 14976761 GKGMPOTVGPBTBU-INIZCTEOSA-N 442.537 4.364 0 50 IIAA CCc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc(C(C)C)cc3)n2)cc1NC(C)=O 16648772 WBDMCYWJQAJBTF-UHFFFAOYSA-N 432.524 4.193 0 50 IIAA CCOc1ccc(-c2nc(CN3CCN(C(=O)c4ccc(OC)cc4)CC3)c(C)o2)cc1 55255386 LKJANQXFWSDMPH-UHFFFAOYSA-N 435.524 4.015 0 50 IIAA CN(C)c1ncc(Br)cc1C(=O)Nc1nnc(C(C)(C)c2ccccc2)s1 170626409 OLQFPEMUKBJZPJ-UHFFFAOYSA-N 446.374 4.340 0 50 IIAA COc1ccc([C@@H](NC(=O)CC2(c3oc(C)cc(=O)c3O)CCSCC2)C(C)C)cc1 1776111677 KWSVFNAOWAWFFG-NRFANRHFSA-N 445.581 4.331 0 50 IIAA C[C@@H](N=c1[nH]cnc2cc(I)sc12)c1ccn(-c2ccccc2)n1 1875328713 IXUOFDBDUBMJHY-LLVKDONJSA-N 447.305 4.077 0 50 IIAA CN(Cc1cscc1Br)S(=O)(=O)c1c(C(=O)O)sc2ccccc12 2325760399 GBBJGAKFJMHQER-UHFFFAOYSA-N 446.369 4.244 0 50 IIAA O=C(NCc1ccccc1)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)cc1 754797 DBGJBXWTEOGVCS-UHFFFAOYSA-N 444.350 4.353 0 50 IIAA O[C@@H](COc1ccc2c(c1)CCC2)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 1153403 ZPOCRGWTEAMRMZ-HHHXNRCGSA-N 442.603 4.322 0 50 IIAA CCCOc1ccc(-c2nc3s/c(=C\c4ccc(Cl)cc4Cl)c(=O)n3n2)cc1 1806325 SGWFGIFTSVHKFR-YVLHZVERSA-N 432.332 4.461 0 50 IIAA CCCOC(=O)c1c(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)sc2c1CCCC2 2489061 OBRYRFAGIHJZOD-UHFFFAOYSA-N 449.483 4.130 0 50 IIAA CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)NCCSc1ccccc1 2931918 YHODXGZHKNMFSX-UHFFFAOYSA-N 440.590 4.175 0 50 IIAA COc1ccc(-c2nc3ccccc3n2C2CCN(C(=O)[C@H]3CCCO3)CC2)cc1OC 11784804 SPJNPXNQBYZDPX-JOCHJYFZSA-N 435.524 4.063 0 50 IIAA CC(C)c1cc(CNC(=O)[C@@H]2CCCN(c3nc(-c4ccccc4)nc4c3CCC4)C2)on1 11933407 FNMWTCZYEWCOGO-LJQANCHMSA-N 445.567 4.277 0 50 IIAA O=C(NCc1nc(N2CCCC2)c2cc(Cl)ccc2n1)c1cc(-c2ccccc2)no1 12005347 GTGJXHBUDUSBMI-UHFFFAOYSA-N 433.899 4.468 0 50 IIAA COc1ccccc1CCc1nc2ccccc2n1C1CCN(C(=O)c2cn[nH]c2)CC1 12028622 CHJZDQZJSNRFGF-UHFFFAOYSA-N 429.524 4.031 0 50 IIAA Cc1nnc(-c2cccc(NC(=O)[C@H]3CCCCN3C(=O)CCC(F)(F)F)c2)s1 12385631 ILIREWCWPDPMSJ-OAHLLOKOSA-N 426.464 4.176 0 50 IIAA COc1ccccc1CCn1cnc2sc3c(c2c1=O)CC[C@H](N(C)CC(C)C)C3 12452024 VLUIPRZGYFSVRY-SFHVURJKSA-N 425.598 4.154 0 50 IIAA COc1ccc(/C=C/C(=O)N2CCC(n3c([C@H]4CCCO4)nc4cccnc43)CC2)cc1 12508369 IVEWWWPKQOPSDJ-YVWYTEFXSA-N 432.524 4.168 0 50 IIAA COc1ccc(C)cc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1 14165770 YUIQXAOFRZQOOE-UHFFFAOYSA-N 442.512 4.285 0 50 IIAA Cc1ccc(N2CCN(C(=O)c3c(C4CC4)n(Cc4cccs4)c(C)cc3=O)CC2)cc1 14886189 JRBUBEMUWBOQPN-UHFFFAOYSA-N 447.604 4.415 0 50 IIAA CCCOc1c(Cl)cc(CNc2ccnc(C(=O)N3CCC(O)CC3)c2)cc1OCC 170598164 OWOXBZYOBZVELR-UHFFFAOYSA-N 447.963 4.132 0 50 IIAA CC1=NN(c2ccccc2)C(=O)[C@]12Cc1ccccc1N1CCN(Cc3ccccc3)C[C@H]12 230156857 OAFCMBTWSKINQK-XTEPFMGCSA-N 436.559 4.343 0 50 IIAA biogenic Cc1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c2)cc1Cl 239309613 HTFGYPDVWCBWOI-OVMLJTRSSA-N 432.907 4.458 0 50 IIAA Cc1cc(Br)c(F)c(-c2nc(Cn3cncn3)nn2[C@@H](C)c2ccccc2)c1 1875346971 FZYHOKVUAKPXOM-AWEZNQCLSA-N 441.308 4.404 0 50 IIAA O=C(COc1ccccc1Cl)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 675234 NMCABHQMMHIHKO-UHFFFAOYSA-N 442.924 4.109 0 50 IIAA CCc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)c3ccc(F)cc3)c2=O)CCC4)cc1 8609485 NNAUZNBIKUABDA-UHFFFAOYSA-N 448.519 4.287 0 50 IIAA O=C1CC[C@@H]2CN(Cc3c[nH]nc3-c3ccccc3)CC[C@@H]2N1CCc1cccc(F)c1 11785198 WCHBOIIQQZLEGD-QPPBQGQZSA-N 432.543 4.271 0 50 IIAA Cc1ccc(OCCN(C)C(=O)CC[C@]2(Cc3ccc(Cl)cc3)CCC(=O)N2)cc1 11869022 BNPSXZCLMMLUEV-DEOSSOPVSA-N 428.960 4.157 0 50 IIAA O=C(c1cccc(-c2cn[nH]c2)c1)N1CC[C@@]2(CCCN(Cc3ccc(F)c(F)c3)C2)C1 11953244 ZDBZQIJYSAKZPP-RUZDIDTESA-N 436.506 4.483 0 50 IIAA c1ccc(-c2nc3c(c(N4CCN(Cc5cnc(N6CCCC6)s5)CC4)n2)CCC3)cc1 12429939 SKJWWCZQJPFDNA-UHFFFAOYSA-N 446.624 4.011 0 50 IIAA O=C(NC[C@@]1(O)[C@@H]2[C@@H]3[C@H]4[C@H]5C[C@@H]3[C@H]1[C@@H]5C[C@H]42)c1ccc(-c2ccccc2OC(F)(F)F)o1 427996547 OOUOZJJKSWVOLL-KRQTWPAJSA-N 445.437 4.084 0 50 IIAA Cc1nc2n(n1)CCC[C@H]2NC(=O)c1cccnc1Sc1ccc(Br)cc1 434059541 ZTFQOXWTMSUCMS-MRXNPFEDSA-N 444.358 4.160 0 50 IIAA O=C(OCC(=O)N1CCc2sccc2[C@@H]1c1ccccc1)c1c(F)cc(O)cc1F 746987530 QAJHQSPKJIRONI-NRFANRHFSA-N 429.444 4.063 0 50 IIAA N[C@H]1CCCc2ccc(-c3nc(Cc4cccc(F)c4I)no3)cc21 2325822033 XTLBVRQETITQNW-INIZCTEOSA-N 449.267 4.407 0 50 IIAA CCOC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc(OCC)cc3)cc12 645651 FUWZCMPEHQGFFP-UHFFFAOYSA-N 445.493 4.058 0 50 IIAA COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1 665742 ZIRYBTAUTALGHF-UHFFFAOYSA-N 440.521 4.076 0 50 IIAA COC(=O)c1ccccc1NC(=O)c1cccc(NC(=O)COc2ccc(C)c(C)c2)c1 2875680 VGCNQMHEVGHPJI-UHFFFAOYSA-N 432.476 4.360 0 50 IIAA OCCOc1cccc(CN(Cc2cccnc2)C[C@H]2CCCN(C3CCCCC3)C2)c1 11665345 GAURDHUVBCTIRB-RUZDIDTESA-N 437.628 4.500 0 50 IIAA O=C(Nc1ccnn1C1CCN(C(=O)CCCc2ccccc2)CC1)c1cccc(F)c1 11714409 CAFIZJHSDZCNQK-UHFFFAOYSA-N 434.515 4.461 0 50 IIAA O=C(CCC(=O)c1ccc(F)cc1)NC[C@H]1Cc2cc(-c3cncnc3)cc(Cl)c2O1 11868962 AZZLTJLCZKTVGQ-LJQANCHMSA-N 439.874 4.019 0 50 IIAA Cc1cnc(C)c(-c2ccc(F)c3c2O[C@H](CNC(=O)c2ccc(OC(C)C)cc2)C3)n1 11975996 WSAOUTCKTPLENQ-IBGZPJMESA-N 435.499 4.420 0 50 IIAA CCOC(=O)[C@]1(Cc2cccc(OC)c2)CCCN(Cc2cccn2-c2nccs2)C1 12579588 MAZPNMZUYFHQQM-DEOSSOPVSA-N 439.581 4.330 0 50 IIAA COc1cc(CN(C)Cc2csc(C)n2)ccc1OC[C@@H](O)CN1CCCCCCC1 12596566 SYKPBVOTYVCDMH-QFIPXVFZSA-N 447.645 4.098 0 50 IIAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)[C@H](C)n2nc(C)cc2C)CC1 12703948 LZRGDWZTWCSNRU-QFIPXVFZSA-N 440.632 4.466 0 50 IIAA Cc1cc(C)n(Cc2cccc(C(=O)N(C)[C@H]3CCCN(C4Cc5ccccc5C4)C3)c2)n1 12756003 GHMWHOMYKKYLSI-SANMLTNESA-N 442.607 4.252 0 50 IIAA CC(C)CN(C)C(=O)c1cn(C2CCCC2)cc(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)c1=O 14987027 DFGJMZHMTYHBFA-PMACEKPBSA-N 441.616 4.344 0 50 IIAA Cc1cc(C)c(C(=O)N2CCC[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)[nH]1 55254021 SUPRIRAIXCXYRE-HXUWFJFHSA-N 434.506 4.077 0 50 IIAA CCOc1cc(S(=O)(=O)N2CCN(c3cccc(Cl)c3C)CC2)ccc1Cl 225541531 HWSHKHYQGCDGII-UHFFFAOYSA-N 429.369 4.211 0 50 IIAA O=C(NC1CCCC1)c1c(NC(=O)[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)O)sc2c1CCCC2 239121189 JMKVAGWENNYPEH-YXUGBTPSSA-N 442.581 4.151 0 50 IIAA CCCOC(=O)c1cc(-c2cncnc2)ccc1NC(=O)c1ccnc(N2CC[C@@H](C)C2)c1 749162969 NRSYQLMCDIZTAG-QGZVFWFLSA-N 445.523 4.204 0 50 IIAA Cc1cnn(C2CCN(C(=O)C3(C4=CCN(C(=O)OC(C)(C)C)CC4)CCC3)CC2)c1 2325820201 FZTUAAHNTCUEGR-UHFFFAOYSA-N 428.577 4.093 0 50 IIAA NCc1ccc2c(c1)CCC[C@H]2NC(=O)c1cn(Cc2ccccc2)nc1-c1cccnc1 2325869175 BHHFNXAGUUWKJK-RUZDIDTESA-N 437.547 4.260 0 50 IIAA COc1ccc(CCNC(=O)c2cn(C)nc2-c2ccc(Cl)cc2)cc1Br 2332239383 NSOAMSRNRCBUFC-UHFFFAOYSA-N 448.748 4.484 0 50 IIAA CCOC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 1127090 DJGYBJPIIIUPTD-UHFFFAOYSA-N 437.823 4.102 0 50 IIAA CCOC(=O)Nc1cc(OC)c(OC)cc1Cc1nccc2cc(OC)c(OC)cc12 1440075 CLSNRKZJPQXFDH-UHFFFAOYSA-N 426.469 4.428 0 50 IIAA biogenic CC(C)COC[C@@H]1C[C@@]2(C[C@](C)(c3csc(Nc4ccccc4)n3)OC2=O)C(=O)O1 2151175 SBIIPIYVHGZREK-KNXBSLHKSA-N 430.526 4.023 0 50 IIAA biogenic CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1ccc(Br)cc1 2836413 CCMDDOMPQKTCKL-UHFFFAOYSA-N 447.358 4.467 0 50 IIAA COc1ccc(CCNC(=S)Nc2cccc(Cn3cc(Cl)cn3)c2)cc1OC 2851259 FWPKZLGBRDCTIY-UHFFFAOYSA-N 430.961 4.131 0 50 IIAA COc1cc(O)ccc1CN1CCC2(CC1)C[C@H]2C(=O)N1CC=C(c2ccccc2)CC1 11783604 GUJMFXLLKJQWPI-DEOSSOPVSA-N 432.564 4.319 0 50 IIAA COc1cccc(CCNC(=O)[C@H]2CC23CCN(Cc2cn(C)c4ccccc24)CC3)c1 12098492 UDDPYHDYYXZKIO-XMMPIXPASA-N 431.580 4.148 0 50 IIAA COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)c(Cl)c2)cc1 12381301 JMSFOMUFCFFABK-UHFFFAOYSA-N 429.948 4.296 0 50 IIAA COc1cc(CN(Cc2cccnc2)C(=O)c2ccc(F)cc2)ccc1O[C@H]1CCOC1 12456769 ZAUSQBSDEHSEFY-QFIPXVFZSA-N 436.483 4.240 0 50 IIAA CCOC(=O)[C@@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cccc3nccnc23)C1 12758570 LQICOTKQLYZVKY-XMMPIXPASA-N 437.927 4.311 0 50 IIAA O=C(NCc1ccccc1)/C(=C\c1cccc(Br)c1)NC(=O)c1ccco1 15767437 AQRTYCHYUHAKDF-QGOAFFKASA-N 425.282 4.129 0 50 IIAA Cc1cccc(C(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@@H]2c2ccsc2)c1 170618437 DGZZLNNVMPQPQP-OAQYLSRUSA-N 439.562 4.420 0 50 IIAA COc1ccc(OC)c2c1CN(C(=O)Nc1ccc3oc(C(C)(C)C)nc3c1)C[C@H]2O 170630689 DISVGECGFDYZOR-MRXNPFEDSA-N 425.485 4.224 0 50 IIAA CCOc1cc(/C=C/c2nc(C(C)(C)C)nc(O)c2C(=O)O)cc(Br)c1O 253630320 OBAMNNQVEVBYRW-VOTSOKGWSA-N 437.290 4.215 0 50 IIAA CC(C)CCn1ccc2c(NC(=O)CCCC[C@@H]3SC[C@H]4NC(=O)N[C@@H]43)cccc21 334162800 ZQRVVLDYTGSQFM-CBQOVEMMSA-N 428.602 4.352 0 50 IIAA Cc1sc(NC(=O)CN2C(=O)CCOc3ccccc32)nc1-c1ccc2c(c1)CCC2 742806811 SNMRSJFCJGUUTR-UHFFFAOYSA-N 433.533 4.361 0 50 IIAA O=C(N[C@H]1CCc2nc(C3CCCCC3)[nH]c2C1)c1ccc(-c2n[nH]c(C3CC3)n2)cc1 816397995 UVMVQNVBZYYZHY-IBGZPJMESA-N 430.556 4.407 0 50 IIAA CCc1nocc1CN(C)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2OC(F)F)ccn1 1875360507 CAYDJDNYCFKJEV-CYBMUJFWSA-N 448.445 4.500 0 50 IIAA O=C(CN1CCN(c2ccccn2)CC1)N1c2ccccc2SC[C@H]1c1ccccc1 2332237333 SGIQDONSVQTIJV-QFIPXVFZSA-N 430.577 4.084 0 50 IIAA COc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nnc2-c2ccncc2)cc1 796381 FNMZEYRZRJDZQQ-UHFFFAOYSA-N 435.484 4.208 0 50 IIAA Cc1cccc(C)c1NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 816902 VXEJWBNGKKXBNR-UHFFFAOYSA-N 434.867 4.380 0 50 IIAA O=C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1nnc(C2CCCCC2)s1 1904006 DBQDCRQSORMVOF-UHFFFAOYSA-N 426.542 4.381 0 50 IIAA COC(=O)CCSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CC(C)(C)OC3 2840586 IKNKBWSBWWEHDV-UHFFFAOYSA-N 444.578 4.262 0 50 IIAA Cc1cccc(NC(=O)CSc2nc3sc4c(c3c3ncnn23)CC(C)(C)OC4)c1 2867320 QEAGFLGVPWMVEW-UHFFFAOYSA-N 439.566 4.230 0 50 IIAA CC1=C(C(=O)OCC(F)(F)C(F)(F)F)[C@@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1 4065400 TUEPIEKUVRHOCW-LLVKDONJSA-N 433.160 4.362 0 50 IIAA O=C(NC[C@H]1CCCN(C(=O)CCc2ccccn2)C1)c1ccc(-c2ccccc2)cc1 11821756 HOJXMUMDXRPNNU-OAQYLSRUSA-N 427.548 4.350 0 50 IIAA CCN1CCC(C(=O)N(Cc2cccnc2)CC2CCN(Cc3ccccc3C)CC2)CC1 11933278 NXPORDGSBSRVKD-UHFFFAOYSA-N 448.655 4.363 0 50 IIAA COc1ccc(C[C@@]2(CCC(=O)NCc3ccc(C(F)(F)F)cc3)CCC(=O)N2)cc1 12278613 WHPZSAMECDJBQW-JOCHJYFZSA-N 434.458 4.002 0 50 IIAA CCCn1c(C)nnc1SCC(=O)Nc1sc2c(c1C(=O)OCC)CC[C@@H](C)C2 17100744 YWPWIKWDRFDVEY-GFCCVEGCSA-N 436.603 4.090 0 50 IIAA Cn1cccc1CNC(=O)[C@@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2 169772736 WWNHRFCCKZUSKW-DEOSSOPVSA-N 427.548 4.394 0 50 IIAA CC(C)C[C@@](C)(NC(=O)c1cn(Cc2cccnc2)nn1)c1cccc(Br)c1 225437937 MILPLDPINRFPBL-OAQYLSRUSA-N 442.361 4.175 0 50 IIAA C[C@H](NC(=O)CN1CCc2sccc2[C@H]1c1cccs1)c1ccc2c(c1)OCO2 239302885 FTNRBMRHLAZWAY-FPTDNZKUSA-N 426.563 4.363 0 50 IIAA O=C(Nc1ccc2c(c1)OCO2)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 827030 CEMLFRLKVOVRCL-UHFFFAOYSA-N 432.383 4.458 0 50 IIAA Cc1ccc(C(=O)N2N=C(c3cccc(Br)c3)C[C@]2(O)C(F)(F)F)cc1 1151740 XVWSGIWYBFXLKZ-KRWDZBQOSA-N 427.220 4.259 0 50 IIAA CCOC(=O)C1(Cc2ccccc2Cl)CCN(C(=O)CCc2scnc2C)CC1 11701537 WBNCOECZILTLEX-UHFFFAOYSA-N 434.989 4.452 0 50 IIAA COc1ccc(NC(=O)N2CCC[C@H](CCC(=O)NCc3ccc(F)c(F)c3)C2)cc1 11754031 WUBRECZRSVXZNB-MRXNPFEDSA-N 431.483 4.314 0 50 IIAA CCOc1ccc(CN2CCC[C@@H](c3ccnc(SCCN4CCCC4)n3)C2)cc1 11978083 KKUDQGXCWDKION-OAQYLSRUSA-N 426.630 4.443 0 50 IIAA COc1cc(-c2cccs2)cc2c1OCCN(C(=O)C[C@H]1NC(=O)c3ccccc31)C2 12053685 GXOAYINMYUMEAE-LJQANCHMSA-N 434.517 4.020 0 50 IIAA O=C(CN1Cc2ccccc2O[C@@H](c2ccccc2F)C1)NC[C@@H]1OCCc2ccccc21 12099348 OBZXAGHFOPRKEZ-IZZNHLLZSA-N 446.522 4.192 0 50 IIAA O=C(Nc1ccnn1C1CCN(Cc2c[nH]nc2-c2ccccc2)CC1)c1ccccc1 12198286 RWPRUFAYUJVWEC-UHFFFAOYSA-N 426.524 4.363 0 50 IIAA CC(C)COC(=O)/C(=C\c1ccccc1)NC(=O)c1ccccc1I 12382311 CQBQOHODIIMRBO-LDADJPATSA-N 449.288 4.261 0 50 IIAA COCCN1CCC[C@H](CNCc2cn(C)nc2-c2ccc(Oc3ccccc3)cc2)C1 12835583 LCRFBQZLFWFDCF-OAQYLSRUSA-N 434.584 4.327 0 50 IIAA CN(C)c1nc2cc3c(cc2cc1CN(C[C@@H]1CCCO1)C(=O)CC1CCCC1)OCO3 14977409 CYACUVLHPKPLEU-FQEVSTJZSA-N 439.556 4.117 0 50 IIAA CCOC(=O)[C@@]1(Cc2ccc(F)cc2)CCCN(C(=O)CCC(=O)c2ccccc2)C1 15075871 GIOWYJRXXFBEML-RUZDIDTESA-N 425.500 4.203 0 50 IIAA O=C(CCN1Cc2ccccc2O[C@@H](c2ccccc2)C1)NCc1ccc2nsnc2c1 20601065 KIGKFIBOKCBLJG-XMMPIXPASA-N 444.560 4.334 0 50 IIAA CCc1onc(C)c1[C@H]1CCCN1C(=O)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1 33086823 IMCDLLKGWQSCQB-OAHLLOKOSA-N 433.434 4.462 0 50 IIAA CC(=O)O[C@H]1C[C@H]2[C@H]3C[C@@H](OC(C)=O)C[C@@]3(C)CC[C@H]2[C@@]2(C)CC[C@@H](OC(C)=O)C[C@H]12 36370866 VNILAENJJRBBKT-GFBUFWDTSA-N 434.573 4.434 0 50 IIAA O=C1O[C@H]2C[C@H]3C[C@@H]2[C@H]1[C@@H]3C(=O)Nc1ccc(Oc2ccc(Br)cc2)cc1 239174574 QGFSZRWZGVGTKK-HVEWUWHJSA-N 428.282 4.378 0 50 IIAA O=C(NCc1ccccc1CN1CCC(O)CC1)N(C1CC1)[C@H]1CCCc2ccccc21 431692434 PGVZXJCZSIJBPW-SANMLTNESA-N 433.596 4.395 0 50 IIAA COC(=O)c1ccccc1CS(=O)(=O)NC1(Cc2ccc(Cl)cc2Cl)CCC1 2325820199 FTSJRNPUKREYCB-UHFFFAOYSA-N 442.364 4.365 0 50 IIAA Cc1csc(-c2cccc(S(=O)(=O)NC(=O)c3cc4cc(Cl)ccc4n3C)c2)n1 2325841409 SVHGKQWQDDGAOP-UHFFFAOYSA-N 445.953 4.382 0 50 IIAA O=C(N=[S@@]1(=O)CCCN(C(=O)c2csc(C3CC3)n2)CC1)[C@@H]1[C@H]2CCCCCC[C@H]21 2332238558 CLBMBSNKTDSXDK-ZTKQSMQLSA-N 449.642 4.077 0 50 IIAA CCOC(=O)c1sc(NC(=O)/C=C/c2ccc(OC)c(OC)c2)c(C(=O)OCC)c1C 799611 AZBICJOBHDKYGG-PKNBQFBNSA-N 447.509 4.079 0 50 IIAA Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3F)oc2N2C[C@@H](C)O[C@H](C)C2)cc1 1052959 WNTDXSPXONUVMD-HZPDHXFCSA-N 430.501 4.236 0 50 IIAA Cc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)N3CCc4ccccc43)nc2s1 1057046 IGMCKIYBRDPFTB-UHFFFAOYSA-N 437.546 4.089 0 50 IIAA O=c1cccc2n1C[C@H]1C[C@H]2CN(C(=S)Nc2cc(C(F)(F)F)ccc2Cl)C1 1067300 CRFOFYRSIBPBIW-RYUDHWBXSA-N 427.879 4.337 0 50 IIAA biogenic COc1ccc(-c2nc3ccccc3c(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c2C)cc1 2748289 MWWYWPRTDYTHMU-UHFFFAOYSA-N 447.516 4.119 0 50 IIAA O=C(CSc1nc2ccccc2n1-c1ccccc1)N1CCN(c2ccccc2)CC1 8916464 URQGPNAXWZNEIH-UHFFFAOYSA-N 428.561 4.466 0 50 IIAA Cc1ccc(C[C@H](C)N2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)cc1 11843646 LLKLXMKLGQCVCH-IBGZPJMESA-N 446.551 4.441 0 50 IIAA CC(=O)N1CCCN(Cc2cn(-c3ccccc3F)nc2-c2cc(C)sc2C)CC1 11999353 AOAWTESZEKBTQM-UHFFFAOYSA-N 426.561 4.411 0 50 IIAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(C(=O)Cc2c(C)noc2C)C1 12076187 CMETTWNGJHJVDH-INIZCTEOSA-N 433.936 4.153 0 50 IIAA O=C(Nc1ccc(-c2ccn[nH]2)cc1)[C@H]1CCCN(Cc2cccc(-n3cccn3)c2)C1 12433679 GJDIHJPVGCGJCD-NRFANRHFSA-N 426.524 4.113 0 50 IIAA CCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN(C1CCSCC1)CC2 14733206 AYFUHXAXCFSYOT-UHFFFAOYSA-N 437.609 4.354 0 50 IIAA CS(=O)(=O)c1ccc(-c2ccc3c(c2)C[C@@H](CNC(=O)c2cccc(Cl)c2)O3)cc1 14883183 DDHADGIUSGVUSO-FQEVSTJZSA-N 441.936 4.144 0 50 IIAA CC(=O)Nc1cc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3c(C)cccc3Cl)n2)ccc1C 16626876 FJRJFRZBTWJPQF-HNNXBMFYSA-N 438.915 4.339 0 50 IIAA CC(=O)Nc1cc(-c2ccc(=O)n([C@H](C)C(=O)Nc3cc(Cl)ccc3C)n2)ccc1C 16647649 RHVXCBWCPZOQAA-OAHLLOKOSA-N 438.915 4.339 0 50 IIAA COc1cc(CCC(=O)NC2(c3cccc(C(F)(F)F)c3)CCOCC2)cc(OC)c1 486923868 ZTWGDAAYMSBHFZ-UHFFFAOYSA-N 437.458 4.477 0 50 IIAA O=C(c1cccc(Oc2ccccc2)c1)N1C[C@@H]2OCCC(=O)N(Cc3ccccc3)[C@H]2C1 1857697665 HEXQFMUVQFCQCO-DQEYMECFSA-N 442.515 4.121 0 50 IIAA Cc1cncc(CC(=O)N2CCC[C@@H]([C@@H]3CCN(C(=O)c4ccc5ccccc5c4)C3)C2)c1 2325817972 KXYCXZOFAUEVDT-CLJLJLNGSA-N 441.575 4.487 0 50 IIAA O=C(Cc1cccnc1)N1CCC[C@H]([C@@H]2CCN(C(=O)c3ccc4ccccc4c3)C2)C1 2325818001 NXYUWBADVMOOHY-LOSJGSFVSA-N 427.548 4.178 0 50 IIAA O=C(CN1CCO[C@@H](c2cccc(Br)c2)C1)Nc1cnc2ccccc2c1 2325864218 JCWGWHQEPQNXNK-HXUWFJFHSA-N 426.314 4.009 0 50 IIAA CC(=O)c1ccc(N2CCN(C(=O)c3cc(F)c(F)cc3Br)CC2)c(F)c1 707665 GWRLWUJRYXYORK-UHFFFAOYSA-N 441.247 4.031 0 50 IIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)c2ccc(C)cc2)cc1 1146827 JWIYZZBKRATMGN-UHFFFAOYSA-N 438.549 4.454 0 50 IIAA COc1ccc(NC(=O)CCCSc2nc3sc4c(c3c(=O)n2C)CCCC4)cc1 2697165 MDMSZVGNTXWERZ-UHFFFAOYSA-N 443.594 4.393 0 50 IIAA COc1ccc(Cc2nnc(SCC(=O)c3ccc(Br)cc3)n2C)cc1 2840535 YCDQHIXEUOCSDD-UHFFFAOYSA-N 432.343 4.152 0 50 IIAA COc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)ccc1OCc1ccccc1F 4147359 FKUQPMDQZLZXTH-UHFFFAOYSA-N 438.459 4.068 0 50 IIAA C[C@@H]1CCCN(C(=O)C[C@]2(c3ccc(-c4ccccc4)cc3)CC(=O)N(C3CC3)C2=O)C1 12155191 UYMFSCBNFABKMI-XHCCPWGMSA-N 430.548 4.161 0 50 IIAA COC(=O)c1c(NC(C)=O)c2cc(N[C@H]3CCCC(C)(C)C3)cnc2n1C[C@@H]1CCCO1 14538957 LBMIUBNJPDBRAD-WMZOPIPTSA-N 442.560 4.341 0 50 IIAA COc1ccc(NC(=O)c2c(NC(=O)CCCC(=O)O)sc3c2CCCCC3)cc1 17096996 QJXBZJJKBXHNMB-UHFFFAOYSA-N 430.526 4.471 0 50 IIAA CN1CCN(CC(=O)N2CCn3c4c(c5cc(C6CCCCC6)ccc53)CCC[C@H]42)CC1 19316052 HUSWUBDMYRAXRD-RUZDIDTESA-N 434.628 4.156 0 50 IIAA Cn1cc(CN2CCC[C@@H](N3CCN(c4ccccc4F)CC3)C2)c(-c2ccccc2)n1 19744125 CIXRBKMMWCOMSF-HSZRJFAPSA-N 433.575 4.013 0 50 IIAA COc1ccc(CN2CCC3(CC[C@@H](CNC(=O)c4cccnc4)O3)CC2)c2ccccc12 20271626 CIPYYMCKJGOTEI-QFIPXVFZSA-N 445.563 4.187 0 50 IIAA COc1ccc(N2C(S)=N[C@H]3c4cc(Cl)ccc4O[C@@]2(C)[C@@H]3C(=O)N(C)C)cc1 169296315 VEBAWMVXUXDVKE-WFXMLNOXSA-N 431.945 4.009 0 50 IIAA OC1CCN(Cc2ccccc2CN[C@@H]2CCCC[C@@H]3CN(Cc4ccccc4)C[C@H]32)CC1 252522976 BOLHZOHEUOVICL-CRXYYGHGSA-N 447.667 4.424 0 50 IIAA Cc1onc(-c2ccc(C(F)(F)F)cc2)c1C(=O)O[C@H](C)CNC(=O)c1cccnc1 791827485 QGXXPQWKQMOVHT-GFCCVEGCSA-N 433.386 4.039 0 50 IIAA O=C(CCCc1cn[nH]c1)N1CCCCN2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857697761 LODIXEPXOUFTKN-XMMPIXPASA-N 438.616 4.221 0 50 IIAA COc1cccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(C)cc4)nc3cc2C)c1 980498 PPNSLYQXINSCBH-UHFFFAOYSA-N 431.521 4.173 0 50 IIAA CCC[C@]1(C2CCN(Cc3ccc4ccccc4c3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 11789001 PHBRFUFXARLZCH-RPLLCQBOSA-N 449.595 4.322 0 50 IIAA Cn1ccnc1[C@H]1CCCCN1Cc1c(C(=O)N2CCCCCCC2)nc2sccn12 12433956 JQFZEIRIELRPKR-GOSISDBHSA-N 440.617 4.263 0 50 IIAA O=S(=O)(c1cccc2ccccc12)N1CCC[C@](CO)(Cc2cccc(Cl)c2)C1 12439354 VXBJYBVSJMMDTP-QHCPKHFHSA-N 429.969 4.499 0 50 IIAA COc1cc(NC(=O)CC[C@@H]2CCCN(Cc3ccc(F)c(OC)c3)C2)cc(OC)c1 12714080 MSRNULIQIBVDIP-KRWDZBQOSA-N 430.520 4.482 0 50 IIAA CC(C)CN1C(=O)/C(=C\c2cnn(C)c2)N=C1SCC(=O)Nc1cccc2ccccc12 13959525 KNMCQUOVDPTWNF-SRZZPIQSSA-N 447.564 4.140 0 50 IIAA O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)n1nnc2ccccc21)OCc1ccccc1 15781404 OFKXDFXFJAJJHZ-QFIPXVFZSA-N 439.475 4.091 0 50 IIAA COc1ccc(CCN(Cc2ccccc2)C[C@H](O)COc2cccc(C)c2)cc1OC 34077532 RWAPDDZKWZBSNX-DEOSSOPVSA-N 435.564 4.497 0 50 IIAA O=S(=O)(c1cccs1)N1CCC(n2c(CC3CCCC3)nc3cccnc32)CC1 299789300 ZQSIRQJUOJQYQE-UHFFFAOYSA-N 430.599 4.251 0 50 IIAA COCCn1ccc2c(OCC(=O)N3CCC[C@H]3c3ccc(OC)cc3OC)cccc21 409415023 RKNUQMXTFRAWBQ-QFIPXVFZSA-N 438.524 4.047 0 50 IIAA O=C(Nc1cccc(C(=O)OCC(=O)c2cscn2)c1)c1ccc(Br)cc1 805412450 VYSZCEYVJSNZKM-UHFFFAOYSA-N 445.294 4.198 0 50 IIAA Cc1noc(C)c1CN1CCCC(=O)N2CCCC[C@H]2CCc2cccc(c2)OCC1 1857698050 UHZQUVSBNOMBQY-QFIPXVFZSA-N 425.573 4.280 0 50 IIAA COC(=O)[C@H](c1cccs1)N(C)C(=O)c1cc(C)n(-c2cccc(C(F)(F)F)c2)n1 2325895224 GAEXMBHXPQOMRH-KRWDZBQOSA-N 437.443 4.247 0 50 IIAA CCOC(=O)COc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCCC4)cc1OC 1161134 AHLKCDFHZVDZBI-UHFFFAOYSA-N 442.537 4.261 0 50 IIAA C[C@]1(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)OCc2ccccc2-n2cccc21 2016009 HTGCJAAPDHZCHL-AREMUKBSSA-N 428.536 4.203 0 50 IIAA in-man Cc1ccn([C@H](C)c2nnc(S)n2-c2cnn(Cc3ccc(Cl)cc3Cl)c2)n1 2808496 DSIBRURPFIBVMN-GFCCVEGCSA-N 434.356 4.222 0 50 IIAA COc1ccc(S(=O)(=O)NCCSCc2c(Cl)cccc2Cl)cc1OC 2813206 QQWSUJCGJQPQEY-UHFFFAOYSA-N 436.382 4.222 0 50 IIAA CCOC(=O)[C@@]1(CCCc2ccccc2)CCCN(C(=O)CCn2ccnc2CC)C1 11664389 CHRADXZPIFOFMY-VWLOTQADSA-N 425.573 4.030 0 50 IIAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)Cc2c(C)noc2C)CC1 11873743 KDIRTTQMRQKYDH-UHFFFAOYSA-N 446.595 4.478 0 50 IIAA COc1ccccc1-c1ccnc(-n2ncc(C(=O)N(C)[C@H](C)c3ccon3)c2C2CC2)n1 12047935 UNHBQZYWAFTSGC-OAHLLOKOSA-N 444.495 4.037 0 50 IIAA O=C(c1cn(CC2CCCCC2)nn1)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1 12430876 GGAVOSCRUARQJK-UHFFFAOYSA-N 436.478 4.001 0 50 IIAA CC(=O)N1CCC[C@H]1C(=O)N(CC1CCN(CCc2ccccc2C)CC1)C1CCCC1 12443305 FTHATLJIBGMJAY-SANMLTNESA-N 439.644 4.032 0 50 IIAA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 13027893 RMVWMINFIXUFJJ-CVEARBPZSA-N 429.494 4.206 0 50 IIAA O=C([C@H]1CCCN(c2cccc3c2C(=O)N(C2CCCCCCC2)C3=O)C1)N1CCCC1 15007943 MKDWYOCTQPFTPR-IBGZPJMESA-N 437.584 4.234 0 50 IIAA Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCSc2ccccc2)cc1 16310627 GRLABHCITIKGME-UHFFFAOYSA-N 426.563 4.318 0 50 IIAA Cc1ccc2c(c1)CCCN2C(=O)c1cc(C(=O)N2CCCc3cc(C)ccc32)n(C)n1 20617464 BBYOQRGYODZTMV-UHFFFAOYSA-N 428.536 4.223 0 50 IIAA COc1cccc(-c2nc(C(=O)N(CCCOc3ccccc3)C3CCOCC3)c(C)[nH]2)c1 170597314 YYVPUKOVKDCICI-UHFFFAOYSA-N 449.551 4.484 0 50 IIAA O=C(Nc1ccc(Br)cn1)c1cccc(NC(=O)c2noc3c2CCCC3)c1 170608480 HBBNMEHWCCYZNB-UHFFFAOYSA-N 441.285 4.216 0 50 IIAA COc1cc(OC)cc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccc(F)cc3)C2)c1 170615176 OGSOTYBNPACAHG-HSZRJFAPSA-N 440.496 4.383 0 50 IIAA CC[C@@H]1CC[C@@H](C(=O)Nc2ccc(OC)c(S(=O)(=O)Nc3ccccc3Cl)c2)O1 464864611 PVPWATYZVSOMSV-KDOFPFPSSA-N 438.933 4.046 0 50 IIAA O=C1[C@H](N2CCC(NCc3ccccc3)CC2)CCCN1Cc1cccc(C(F)(F)F)c1 1307785088 IVDUJAICDZPVFX-HSZRJFAPSA-N 445.529 4.451 0 50 IIAA Cc1ccccc1[C@H](CN1CCOCC1)NCC1(c2cccc(Br)c2)CC1 1875345436 XPIATSOPSLRUGD-QFIPXVFZSA-N 429.402 4.452 0 50 IIAA CCSCCCc1nc(CCc2cnc(C)nc2O)n(-c2cccc(Cl)c2OC)n1 1875347679 CEIQUOBZGDGPPA-UHFFFAOYSA-N 447.992 4.204 0 50 IIAA CC[C@@H](C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 676828 NVCFZDQTYGBGKS-GOSISDBHSA-N 430.570 4.392 0 50 IIAA COc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3C)c3ccccc32)cc1OC 990072 NEQSCZNWFKTOQI-AREMUKBSSA-N 431.488 4.020 0 50 IIAA COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ncccc4o3)cc2C)cc1OC 1070995 IJPNFQVEDAUFKZ-UHFFFAOYSA-N 448.504 4.342 0 50 IIAA O=C(COc1ccc(Cl)cc1Cl)N1N=C(c2ccccc2)C[C@@]1(O)C(F)(F)F 1151816 FBMOOLISQKCJFD-QGZVFWFLSA-N 433.213 4.260 0 50 IIAA CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(Br)cc2)ccc1Cl 1196701 MADIJNCIGHGXSD-UHFFFAOYSA-N 445.766 4.385 0 50 IIAA Cc1cccc(C)c1OCC(=O)Nc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 2871192 AXCTXLWLMDSGQQ-UHFFFAOYSA-N 430.570 4.274 0 50 IIAA CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cc(OC)c3c(c2)OCO3)CC1 12072599 FZZITNVNCBBRBU-UHFFFAOYSA-N 441.524 4.038 0 50 IIAA COc1ccc(CNC(=O)CC[C@H]2CCCN(C(=O)c3c[nH]c4ccccc34)C2)c(OC)c1 12209151 NJTUWFXBIDKDLI-GOSISDBHSA-N 449.551 4.134 0 50 IIAA Cc1cccn2c(CN(C)CC[C@@H]3CCCCO3)c(C(=O)N(C)CCc3ccccc3)nc12 12301783 HXCKZJUIVQHBCB-QHCPKHFHSA-N 448.611 4.348 0 50 IIAA CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](NCc1c(OC)ccc3ccccc13)C2 14733739 ILJNLAUZFCVINO-HXUWFJFHSA-N 446.595 4.338 0 50 IIAA CN(C)C[C@@](C)(O)c1ccc2c(c1)CN(Cc1ccc(OCc3ccccc3)cc1)CCO2 14974924 WQSIZGNYJXZQBU-MUUNZHRXSA-N 446.591 4.429 0 50 IIAA CN1CCCC[C@@H]1C(=O)N1CCC(n2c(COc3ccccc3)nc3ccccc32)CC1 14983104 KULSMSBQNMPTPP-XMMPIXPASA-N 432.568 4.263 0 50 IIAA COc1ccccc1C(=O)N/C(=C\c1ccc(Br)cc1)C(=O)N1CCCCC1 16675791 GYEJUCBBHXPTIB-CYVLTUHYSA-N 443.341 4.241 0 50 IIAA CC(=O)N(C)[C@H](C(=O)NCc1cccc(NC(=O)C2CCC2)c1)c1c(F)cccc1Cl 170595759 PDFPFNIETUIDCJ-NRFANRHFSA-N 445.922 4.054 0 50 IIAA C[C@@H]1CN(c2ccc(NC(=O)N(Cc3cccnc3)C[C@H]3CCCO3)cc2F)C[C@@H](C)O1 229836227 XKESFJMTYGBTKX-DBXWQHBBSA-N 442.535 4.047 0 50 IIAA CCOC(=O)C1=C(Nc2ccccc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1ccc(C)cc1 245235847 OPHFQBWCFDSCTD-SYVJQLTCSA-N 437.536 4.342 0 50 IIAA Cc1c(Cl)cccc1NC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 245255849 LXTFVQUUZFUHJM-KIHPVRBWSA-N 432.907 4.458 0 50 IIAA COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)Cn1ccc2c(NC(C)=O)cccc21 252506939 WDJXZGSPFDCVEE-QFIPXVFZSA-N 430.508 4.283 0 50 IIAA COCCn1ccc2c(OCC(=O)N3CCCC[C@H]3c3nc4ccccc4[nH]3)cccc21 263588925 ZXZCEPASZTVXAM-QFIPXVFZSA-N 432.524 4.297 0 50 IIAA COc1cc(C(=O)N(C)CCCCN(C)C(=O)c2ccccc2-n2cccc2)ccc1F 1875326439 BKGDXUXAIDBWGU-UHFFFAOYSA-N 437.515 4.249 0 50 IIAA COC(=O)[C@H]1CN(S(=O)(=O)c2cc(Cl)cc(-c3ccccc3)c2)Cc2ccccc21 2325818964 JBCNSVSPLZGGRZ-QFIPXVFZSA-N 441.936 4.468 0 50 IIAA CCOC(=O)c1sc(NC(=O)C2c3ccccc3Oc3ccccc32)c(C(N)=O)c1C 996111 GRTDOPDVVRZLDF-UHFFFAOYSA-N 436.489 4.208 0 50 IIAA COc1cc([C@@H]2[C@H](Oc3ccccc3)C(=O)N2Cc2ccc(F)cc2)cc(OC)c1OC 1420858 AKLHWUYLGTXCDY-VWNXMTODSA-N 437.467 4.383 0 50 IIAA O=C(CF)N[C@@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl 2706953 NOBLTMWTVFJPIN-VIFPVBQESA-N 427.543 4.062 0 50 IIAA Cc1ccccc1NC(=S)N[C@H](NC(=O)COc1ccccc1)C(Cl)(Cl)Cl 8687500 QPHUEWDOXCDLIT-INIZCTEOSA-N 446.787 4.173 0 50 IIAA aggregator Cc1cc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)n(-c2ccccc2)n1 9722456 YNJBLXNVCIFBMM-UHFFFAOYSA-N 438.487 4.349 0 50 IIAA COc1cc2nc(CN3CCCC[C@H]3c3ccccn3)nc(N3CCCC3)c2cc1OC 12077925 WUDNKDLCSUUPAI-NRFANRHFSA-N 433.556 4.369 0 50 IIAA Cc1cc(C)n(CCNC2CCN(c3ccc(NC(=O)CCc4ccccc4)cc3)CC2)n1 12243103 RVTYTHATPNTGJN-UHFFFAOYSA-N 445.611 4.330 0 50 IIAA CCOC(=O)[C@]1(CCOc2ccccc2)CCCN(Cc2cc(OC)c(O)c(OC)c2)C1 12712112 XMAXCEWCYWLICK-VWLOTQADSA-N 443.540 4.024 0 50 IIAA Cc1ccc(Cl)cc1N(CC(=O)NCc1ccc(Cl)cc1Cl)S(C)(=O)=O 14166517 MICKCKSXQQPXRT-UHFFFAOYSA-N 435.760 4.038 0 50 IIAA CCN(C[C@H]1CCCO1)C1CCN(c2ccc(C(=O)NCc3ccccc3F)cc2)CC1 15000952 DUXZKCPNGLIGAE-XMMPIXPASA-N 439.575 4.225 0 50 IIAA C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 239274730 APUMNQOZMQSNLK-JZYWAFBQSA-N 426.395 4.443 0 50 IIAA O=C(Nc1cccc(-c2nc([C@H]3COc4ccccc4O3)no2)c1)[C@H]1Cc2ccccc2O1 445484006 UNONCFYGBOLWSH-FGZHOGPDSA-N 441.443 4.191 0 50 IIAA O=C(c1sccc1S(=O)(=O)N1CCCC1)N1CCC(c2cc3ccccc3[nH]2)CC1 744045580 IOZILRDLQQXQTF-UHFFFAOYSA-N 443.594 4.034 0 50 IIAA Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)CCc1nc(-c2ccc(F)c(C)c2)no1 791981176 BKBDYVSSLDYMRY-UGKGYDQZSA-N 434.515 4.260 0 50 IIAA CC(C)(C)OC(=O)N1CC[C@@]2(CCN(C(=O)c3cc(C4CC4)nc(C(F)(F)F)c3)C2)C1 1875330571 UBCFUZXZNMJREE-OAQYLSRUSA-N 439.478 4.451 0 50 IIAA CCCC[C@@H](NC(=O)CCCCCc1ccc(I)cc1)C(=O)O 2325734118 ZJVVFPOAQNGMJF-MRXNPFEDSA-N 431.314 4.154 0 50 IIAA COC(=O)Cc1c(C)c2c(OCc3ccc(Br)cc3)cc(C)cc2oc1=O 1050200 ZJJNWRNGMOXHCB-UHFFFAOYSA-N 431.282 4.467 0 50 IIAA Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)NCc1ccccc1 1061621 PNDBNEFDDWKYDD-UHFFFAOYSA-N 443.532 4.040 0 50 IIAA COc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 1110611 SWZGXGWNEMGVAM-UHFFFAOYSA-N 430.913 4.426 0 50 IIAA CCOc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccc(OC)c(OC)c3)o2)cc1 1159990 CYTTVBAWWVNRPB-ZDUSSCGKSA-N 429.498 4.272 0 50 IIAA C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(OCc2ccccc2)cc1 2853658 ZUIQFBFRMJGZQG-MRXNPFEDSA-N 444.940 4.225 0 50 IIAA COc1ccc(C(=O)N2CCC[C@H](CCC(=O)NCc3ccccc3Cl)C2)cc1OC 11717752 ADUNEIRCOQQWST-QGZVFWFLSA-N 444.959 4.306 0 50 IIAA O=C1NC(=O)[C@@](CCCc2ccccc2)(C2CCN(Cc3c(F)cccc3Cl)CC2)N1 11881059 QVRJCGSBCQHANF-XMMPIXPASA-N 443.950 4.292 0 50 IIAA CO[C@H](C(=O)Nc1ccnn1C1CCN(C(=O)C2C(C)(C)C2(C)C)CC1)c1ccccc1 11933175 IGURRARFTPLWSM-FQEVSTJZSA-N 438.572 4.055 0 50 IIAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)CCc3cccnc3)C2)cc1Cl 12320339 WQVGTXQBRXXRIQ-SFHVURJKSA-N 429.948 4.334 0 50 IIAA CC[C@@H](C(=O)Nc1ccc(Cl)cc1)n1nc(-c2ccc(C)c(NC(C)=O)c2)ccc1=O 16624581 NKCVFXJKQXZTJV-NRFANRHFSA-N 438.915 4.420 0 50 IIAA CCN(CC)c1ccc(-c2nnc(SCC(=O)NCc3ccc(Cl)cc3)n2C)cc1 19639653 DTNSZGZYGBBNTK-UHFFFAOYSA-N 444.004 4.390 0 50 IIAA CC[C@@H]1CCc2c(sc(NC(=O)[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2C(=O)NC2CC2)C1 19641728 COGSIPNZUBGEDC-ZCUZBFLBSA-N 444.597 4.231 0 50 IIAA Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc2ccc(Cl)nc2)c2ccccc21 263588147 PRHDTBUGOFJEGJ-KRWDZBQOSA-N 428.920 4.301 0 50 IIAA CC(C)CN1Cc2cccc(NS(=O)(=O)c3cc(Br)cnc3Cl)c2C1 408518415 GJLPFZZARHBENO-UHFFFAOYSA-N 444.782 4.270 0 50 IIAA O=C1Cc2cc(CCCC(=O)N3CC[C@@H]4[C@@H](CCCN4Cc4ccccc4)C3)ccc2N1 483597240 WJMYWRGPYNJJRR-WIOPSUGQSA-N 431.580 4.017 0 50 IIAA C[C@@H](NC(=S)N1CCN(CC(F)(F)C(F)F)CC1)c1ccc(Cl)cc1Cl 733906509 UKKOPHFWLBEROU-SNVBAGLBSA-N 432.314 4.447 0 50 IIAA Cc1cc(CC(=O)N2CCCCN3CCCC[C@H]3CCc3cccc(c3)OCC2)on1 1857688875 SZYHYHMRAQIFOA-QFIPXVFZSA-N 425.573 4.014 0 50 IIAA COC(=O)c1sc(S(=O)(=O)N2CCC[C@@H]2c2cc(F)ccc2F)c(C)c1Cl 2325818466 DEURZWOEIIOLGS-CYBMUJFWSA-N 435.901 4.301 0 50 IIAA O=C(N[C@@H]1CC[C@H](NC(=O)[C@H]2C[C@H]2Cc2ccccc2)C1)c1sccc1Br 2325829368 HXAGXDMWKFECKJ-TWMKSMIVSA-N 447.398 4.157 0 50 IIAA O=C(N[C@@H](CO)c1ccccc1)c1ccccc1Cn1cc(-c2cccc3ncccc23)nn1 2325861547 TTXMNBVTXYMCHW-SANMLTNESA-N 449.514 4.005 0 50 IIAA CCn1cc(CN(C)C(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)c(C)n1 1003096 ZRNWSQNVPICSGT-UHFFFAOYSA-N 438.482 4.439 0 50 IIAA COc1cccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2ccc(C)cc2)c1 1142633 HDYNYIOBWKADBY-UHFFFAOYSA-N 430.570 4.038 0 50 IIAA CCOc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccc(OC)c(OC)c3)o2)cc1 1159989 CYTTVBAWWVNRPB-CYBMUJFWSA-N 429.498 4.272 0 50 IIAA O=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21)c1ccc2c(c1)OCCO2 2840895 SUSLIAJTBWORLZ-RUZDIDTESA-N 449.890 4.119 0 50 IIAA CCOc1ccc(NC(=S)N[C@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl)cc1 2923978 RZMLXCCBALWXGG-AWEZNQCLSA-N 426.797 4.230 0 50 IIAA Cc1ccccc1NC(=O)Nc1ccnn1C1CCN(C(=O)[C@H]2Cc3ccccc3O2)CC1 11843342 YILXVDXEGMRZKO-JOCHJYFZSA-N 445.523 4.003 0 50 IIAA CN(C(=O)C[C@@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O)C(C1CC1)C1CC1 11882357 MLXJMSZMPCOLOB-VWLOTQADSA-N 442.987 4.316 0 50 IIAA CCOC(=O)C1(Cc2ccccc2Cl)CCN(S(=O)(=O)c2cccc(F)c2)CC1 12112154 ZRBJGZBZSHXSDU-UHFFFAOYSA-N 439.936 4.056 0 50 IIAA O=C(c1ccnc(Cl)c1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CCCO1 12440142 WGOYJZFSXXCXJY-NRFANRHFSA-N 445.966 4.408 0 50 IIAA Cc1cc(CN[C@H]2CCc3c(sc4ncn(CCCc5ccccc5)c(=O)c34)C2)on1 15006566 NEIOKCHFVSFPCJ-SFHVURJKSA-N 434.565 4.034 0 50 IIAA Cc1nc(CCNCc2c(C(=O)N(C)Cc3ccccc3)nc3ccccn23)sc1C 20782438 CTRRAJBSDXERFT-UHFFFAOYSA-N 433.581 4.012 0 50 IIAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(-c2ccccc2Br)o1 25694827 PLVCOGKLMFAFPK-UHFFFAOYSA-N 446.297 4.290 0 50 IIAA O=C(NCc1scnc1-c1ccccc1)c1cn(Cc2cccc(C(F)(F)F)c2)nn1 76954676 IISXPTKMDWXLOB-UHFFFAOYSA-N 443.454 4.399 0 50 IIAA C/C=C(\C)C(=O)O[C@@H]1[C@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C 85989498 UFUVJROSOIXJGR-LXJLHJBASA-N 428.481 4.472 0 50 IIAA biogenic,in-vitro NC(=O)CC[C@@H](C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1 212791765 WPQPXNGSEAVSGB-QHCPKHFHSA-N 444.487 4.161 0 50 IIAA CC(=O)N[C@H](CC(=O)NCc1ccc(CN2C[C@@H](C)C[C@H](C)C2)cc1)c1cccs1 230169131 HXEBVYNIIOWXIV-NPPFBWRTSA-N 427.614 4.110 0 50 IIAA O=C(NC[C@@H]1CCC[C@@H](O)C1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1 1875328845 OKZZCGIFVFVRRX-BDOCBTIHSA-N 434.580 4.280 0 50 IIAA CC(=O)N1CCN(c2ccc(NC(=O)c3cc(Br)ccc3Cl)cc2)CC1 1198042 MFBHUJAUBTXXJS-UHFFFAOYSA-N 436.737 4.023 0 50 IIAA Cc1ccc(OCCN2CCN(c3nc(NCc4ccco4)c4ccccc4n3)CC2)cc1 8830268 XXBPADLROQPABQ-UHFFFAOYSA-N 443.551 4.344 0 50 IIAA CCOc1cc(CN(CCOC)CC2CCN(Cc3ccccc3F)CC2)ccc1O 12571566 BTZNVKVVMKIZTR-UHFFFAOYSA-N 430.564 4.291 0 50 IIAA CC(=O)Nc1cccc(NC(=O)c2ccc(OC[C@H]3CCCO3)c(Br)c2)c1 14832458 XVKOZURXITXIRY-QGZVFWFLSA-N 433.302 4.218 0 50 IIAA O=C1CC[C@@H](CCNCc2cccc(C(F)(F)F)c2)N1[C@@H]1CCN(Cc2ccccc2)C1 14888590 OVSAVFPCSWXTAE-XZOQPEGZSA-N 445.529 4.451 0 50 IIAA CC(=O)N1CCC(C(=O)N2CCC[C@H](C(=O)c3ccc(-c4ccccc4)c(F)c3)C2)CC1 14974193 CTBRTURCCZORON-QFIPXVFZSA-N 436.527 4.173 0 50 IIAA CCOc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc(Cl)c1OC(C)=O 16193492 LQVNOIKOLDOXCV-GRSHGNNSSA-N 442.924 4.051 0 50 IIAA Cc1ccc(-c2csc(NC(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)c2C(=O)NC2CC2)cc1 239203197 RXYYUQRYZDWJPC-STEAMIEHSA-N 436.533 4.077 0 50 IIAA Cn1c(COc2ccccc2Cl)nnc1SC[C@@H]1CCN(C(=O)c2ccccc2)C1 253398098 LDIJAMUPFAZCRJ-MRXNPFEDSA-N 442.972 4.302 0 50 IIAA C[C@H](NC(=O)c1c[nH]nc1-c1ccccc1F)c1ccc(NC(=O)c2ccncc2)cc1 486820284 ORWSHXGFUIBPIW-HNNXBMFYSA-N 429.455 4.354 0 50 IIAA Cc1cc(C)n(Cc2ccc(C(=O)N3CCC(N4CCc5ccccc5C4)CC3)cc2)n1 520812158 QKERGJISJIFLPB-UHFFFAOYSA-N 428.580 4.211 0 50 IIAA C[C@@H](NC[C@H](O)c1ccccc1Br)c1ccc(NC(=O)c2ccncc2)cc1 775422540 MXRZFIHRAYALMS-VFNWGFHPSA-N 440.341 4.481 0 50 IIAA CC(=O)N1CCN(c2ccccc2CN[C@@H]2C[C@@H]2Cc2ccc(C(F)(F)F)cc2)CC1 1875257168 NLKGMBLHZVQPTQ-RBBKRZOGSA-N 431.502 4.095 0 50 IIAA CN1CCC[C@@H](CN=c2cc(C(N)=O)c3ccccc3[nH]2)[C@@H]1c1ccc(C(F)(F)F)cc1 1875259269 YSXAGCJVAZYZFM-AOMKIAJQSA-N 442.485 4.269 0 50 IIAA CC(C)(C)C1=NO[C@H](C(=O)Nc2cccc(N3CCN(CCc4ccccc4)CC3)c2)C1 1875317451 XTSUZWXTNLJCEH-QHCPKHFHSA-N 434.584 4.181 0 50 IIAA C[C@@H](C(=O)N1CC=C(c2ccc(F)cc2)C1)[C@@H](C)C(=O)N1CC=C(c2ccc(F)cc2)C1 2325742072 JIGUDHPKRNUKBP-QZTJIDSGSA-N 436.502 4.388 0 50 IIAA COC(=O)c1ccc(CS(=O)(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)cc1 2325820161 CHNRPDRUEJRTIP-UHFFFAOYSA-N 442.364 4.365 0 50 IIAA Cc1nc([C@@H]2CCCN(C)C2)sc1C(=O)N[C@H](CN1CCCCC1)c1ccccc1 2325880056 SGQTUHOWICQFSZ-NHCUHLMSSA-N 426.630 4.218 0 50 IIAA COc1ccc(S(=O)(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2c2ccccc2)cc1 1128444 YJMOIJZWTSQVKW-XMMPIXPASA-N 439.533 4.049 0 50 IIAA CCn1c2ccccc2c2cc(NC(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)ccc21 2849584 AGWIEDQTPRLSDX-UHFFFAOYSA-N 435.549 4.382 0 50 IIAA COc1cccc(C(=O)N[C@@H](NC(=S)Nc2ccccc2C)C(Cl)(Cl)Cl)c1 3051712 VAYWYAUIXRIYEH-INIZCTEOSA-N 446.787 4.416 0 50 IIAA CCCCN(C)C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2cccs2)C3=O)CC1 11787096 JUHXUAUULNIPSJ-UHFFFAOYSA-N 439.581 4.019 0 50 IIAA CN(C)CCN(C[C@@H]1CCCN(Cc2ccccc2F)C1)C(=O)CCc1ccccc1 11879502 BWMJXJRGKIIERS-HSZRJFAPSA-N 425.592 4.061 0 50 IIAA Cc1ccc2nc(OCc3ccccc3Cl)c(CNC[C@H]3CCS(=O)(=O)C3)cc2c1 11913641 TUPYEQJWAJNDCX-QGZVFWFLSA-N 444.984 4.300 0 50 IIAA COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)Cc2cscn2)c1OC 12442821 KRMLMEMJEXZEQT-QHCPKHFHSA-N 433.533 4.358 0 50 IIAA CN(Cc1cc2ccccc2[nH]1)Cc1nnc(SCc2ccccn2)n1C[C@@H]1CCCO1 14974870 NUDBWWFTGKKYLA-NRFANRHFSA-N 448.596 4.258 0 50 IIAA CCOCCCN[C@H]1CCc2c(sc3ncn(CCc4ccccc4Cl)c(=O)c23)C1 15001020 VATHRQNYNPCUEX-KRWDZBQOSA-N 446.016 4.228 0 50 IIAA COC(=O)c1ccc(N2CCC[C@@H](CCC(=O)Nc3cc(Cl)ccc3OC)C2)nc1 15068398 QIYSNAJKMSEOBJ-HNNXBMFYSA-N 431.920 4.166 0 50 IIAA CCC(=O)Nc1cc(-c2ccc(=O)n(CC(=O)Nc3c(CC)cccc3CC)n2)ccc1C 16652554 CQMNKLHCKFFFPL-UHFFFAOYSA-N 446.551 4.331 0 50 IIAA CCCCOc1ccc(-c2nc3s/c(=C/c4ccccc4OCCC)c(=O)n3n2)cc1 16701311 GJOIPVBDQICRMS-LTGZKZEYSA-N 435.549 4.333 0 50 IIAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N(C)Cc1cn(C)nc1C 19637047 RSPSSGUFJNGIOH-UHFFFAOYSA-N 442.610 4.386 0 50 IIAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN(Cc1cccnc1)C[C@@H]1CCC(=O)N1 19811693 WGCOVDZJEVBRMT-IBGZPJMESA-N 444.457 4.345 0 50 IIAA O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(NC(=O)c3cccs3)c1)C2=O 19925569 CLJDLLZAKPGJPF-UHFFFAOYSA-N 426.837 4.153 0 50 IIAA O=C(NCc1ccccn1)[C@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2 20717190 QPLTZPBZAIAHOX-XMMPIXPASA-N 425.532 4.450 0 50 IIAA CN(CCc1ccccn1)C(=O)c1cnn(-c2nccc(-c3ccccc3F)n2)c1C1CC1 20999662 KEMHFHIGECYXFV-UHFFFAOYSA-N 442.498 4.056 0 50 IIAA COc1ccccc1N1CCC(N2CCC[C@@H](N3CCN(c4ccccc4C)CC3)C2)CC1 23375043 ATKMXCNNXUOSGT-RUZDIDTESA-N 448.655 4.259 0 50 IIAA CCOC(=O)[C@@H]1C(=O)OC(C)(C)[C@@H]1[C@@H](C(=O)c1ccc(Br)cc1)C(C)C 101922672 JKYWIBVRPSOIRT-ARFHVFGLSA-N 425.319 4.035 0 50 IIAA Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 239174618 QHPYVWAAEQUKGE-DSIZOQBWSA-N 434.323 4.316 0 50 IIAA Cc1c(Cl)cccc1NC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1 239439205 ZOVOOTFNMXVFPY-KIHPVRBWSA-N 432.907 4.458 0 50 IIAA COc1ccc(C2(C(=O)NCc3nnc(SC)n3-c3ccc(F)cc3)CCCC2)cc1 299760538 WAEIZGRAGILLQC-UHFFFAOYSA-N 440.544 4.265 0 50 IIAA Cc1cc(N2CCCN(c3nnc(C(F)(F)F)s3)CC2)c2ccc(F)c(F)c2n1 302753089 VTEOGJZJGOSUDV-UHFFFAOYSA-N 429.418 4.408 0 50 IIAA Cc1cc(CN2CCC(N(C)C(=O)c3cc(-c4ccccc4C(F)(F)F)[nH]n3)CC2)on1 1875254605 YNLYSVZWMNIGAN-UHFFFAOYSA-N 447.461 4.129 0 50 IIAA CCOc1ccccc1C(=O)N[C@@H]1CCN(C(=O)c2nc(Cl)ccc2Cl)C[C@@H]1C 1875383175 JUOWKQLVQXDZSN-XJKSGUPXSA-N 436.339 4.068 0 50 IIAA CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC[C@H]2c2cc(F)ccc2F)ccc1F 2325818720 UDVRBBSKALLZBG-SFHVURJKSA-N 440.487 4.158 0 50 IIAA CN(CC1(NC(=O)c2cc3cc(Cl)ccc3o2)CC1)C(=O)[C@H]1C[C@@H]2CCCC[C@H]2O1 2325839029 GZDQQLLEOGHZQT-JNAXZKDPSA-N 430.932 4.155 0 50 IIAA CC[C@]1(c2ccc(Br)cc2)C[C@@H]1NC(=O)NCC[C@H](N)Cc1ccccc1 2325866157 BUZYOOGHVBCMLV-JAXLGGSGSA-N 430.390 4.129 0 50 IIAA COc1cc(NC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)c(OC)cc1Cl 851369 LSCGCEQFJXQDNM-KRWDZBQOSA-N 430.888 4.007 0 50 IIAA O=c1c(-c2ccco2)[n+]([O-])c2ccccc2n1OCc1ccc(Oc2ccccc2)cc1 1110429 JTHKEWIHLWXUSY-UHFFFAOYSA-N 426.428 4.316 0 50 IIAA COC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccs2)nc1C 1111637 MDSJSNCABOJXGM-OAHLLOKOSA-N 438.486 4.156 0 50 IIAA CC(=O)c1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c1 1135291 SOLHYWXPVIESME-UHFFFAOYSA-N 440.496 4.171 0 50 IIAA CC[C@]1(C(=O)c2ccc(F)cc2)[C@@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)OC 4110963 BCBIYPMOHATPKE-DQLDELGASA-N 447.256 4.043 0 50 IIAA COCCN(Cc1cc2ccc(OC)cc2nc1-c1cccc(C)c1)C(=O)[C@@H]1CCCO1 11790893 IAHMZOPSSQKOMD-DEOSSOPVSA-N 434.536 4.373 0 50 IIAA COCc1ccc(C(=O)N2CCC([C@@H](Cc3ccccc3)N(C)Cc3cccnc3)CC2)o1 11839301 RSEDETURJKVGGY-RUZDIDTESA-N 447.579 4.417 0 50 IIAA CC(C)c1c(C(=O)N(C)CCc2ccccn2)cnn1-c1nccc(-c2ccccc2F)n1 12244501 MJUHITGSQVFOBV-UHFFFAOYSA-N 444.514 4.302 0 50 IIAA FC(F)(F)c1cccc(Cc2noc(CN3CCC(OCc4ccccn4)CC3)n2)c1 12449080 MHOBYQPLAXVRMK-UHFFFAOYSA-N 432.446 4.255 0 50 IIAA CC(C)CC(=O)Nc1ccnn1C1CCN(Cc2ccc(Oc3ncccn3)cc2)CC1 12704304 DIBDNADHFGBSJE-UHFFFAOYSA-N 434.544 4.287 0 50 IIAA CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)cc1 18272231 USQFJJVIOVIYNH-SIQOOTDXSA-N 437.495 4.357 0 50 IIAA CC(=O)c1c(N2CCN(Cc3ccccc3)CC2)nc(=S)n(Cc2ccccc2)c1C 55010010 GVZMIWSPUPJHFD-UHFFFAOYSA-N 432.593 4.494 0 50 IIAA O=C(N[C@@H]1CC[C@@H](C(=O)Nc2nc(CN3CCCCC3)cs2)C1)OCc1ccccc1 170595334 YJDYHHQKPXCARW-RTBURBONSA-N 442.585 4.163 0 50 IIAA COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)[C@@H](C)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 245309662 FEIQIHZQSSCKOA-FENDNCTDSA-N 427.545 4.191 0 50 IIAA Cc1cnc(F)c(C(=O)N[C@H](CNC(=O)c2cocc2C)c2ccc3ccccc3c2)c1 1875389674 XXLMREDARGMKAS-JOCHJYFZSA-N 431.467 4.485 0 50 IIAA C[C@@H]1Oc2c(F)cccc2[C@@H]1NC(=O)CCCCC(=O)N[C@H]1c2cccc(F)c2O[C@H]1C 2325743207 AXEAIUKXKSWGNI-HCIHMXRSSA-N 444.478 4.102 0 50 IIAA O=C(CSc1nc(-c2ccncc2)nn1C(=O)c1ccccc1)Nc1cccc(Cl)c1 630053 HEIGIAQSKUTSQW-UHFFFAOYSA-N 449.923 4.413 0 50 IIAA CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 1134582 RAJRPTNBHHQKAW-UHFFFAOYSA-N 440.521 4.183 0 50 IIAA Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc1 2886402 UHMXBHLFZYBHFO-IBGZPJMESA-N 438.549 4.222 0 50 IIAA O=S(=O)(Oc1cc(Cl)ccc1Cl)c1ccc(I)cc1 3000129 KHTCNCSETRUKJX-UHFFFAOYSA-N 429.062 4.366 0 50 IIAA CC1(C)[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)[C@@H]1C=C(Cl)Cl 4417366 USEOXMRMPRBGDU-GXTWGEPZSA-N 446.381 4.474 0 50 IIAA CCOC(=O)C1=C(COc2ccc(F)cc2Cl)NC(=O)N[C@@H]1c1cc(C)ccc1C 8829931 ZWJGFHOKMUWIOU-HXUWFJFHSA-N 432.879 4.346 0 50 IIAA O=C(c1cn(CCCc2ccccc2)nn1)N1CCCC[C@@H]1c1nc2cc(F)ccc2[nH]1 11663578 OPGMAAKXJDEGRI-JOCHJYFZSA-N 432.503 4.294 0 50 IIAA Cc1cnc(SC[C@H]2CCCO2)nc1[C@H]1CCCN(C(=O)c2cccc(F)c2F)C1 11880610 ICKSYCVYPQIPGM-JKSUJKDBSA-N 433.524 4.354 0 50 IIAA O=C(Cc1ccc(N2CCC(NCCc3cccs3)CC2)cc1)NCc1ccccc1 12243943 IIUCQNVUBRRIMR-UHFFFAOYSA-N 433.621 4.408 0 50 IIAA COc1cc(OC)cc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)c1 12443474 LFHGHLVYMWZJIP-OEOAZWSVSA-N 426.944 4.295 0 50 IIAA CCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2cc(C(C)C)nn2CC)C1 12750348 CXGUKIRFOBMBSW-XMMPIXPASA-N 447.526 4.333 0 50 IIAA COc1ccc2ccccc2c1CN1CCC[C@@H](CCC(=O)N(C)C2CCN(C)CC2)C1 12753239 KQTQALWTGYNXFX-NRFANRHFSA-N 437.628 4.393 0 50 IIAA O=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCC(Cc2ccccc2)CC1 15441253 JCMHQFUPKDZPQT-UHFFFAOYSA-N 426.516 4.307 0 50 IIAA CCOC(=O)c1c(NC(=O)[C@@H]2CC(Cl)=CC[C@H]2C(=O)O)sc2c1C[C@H](C)CC2 15799696 WMEVKHIFKJNYTR-RAIGVLPGSA-N 425.934 4.222 0 50 IIAA Cc1ccc(Cl)c(N2CCN(CCCn3c(=S)[nH]c4ccccc4c3=O)CC2)c1 16399640 HHOPAWPXPCOELF-UHFFFAOYSA-N 428.989 4.233 0 50 IIAA CCC(=O)Nc1cc(-c2ccc(=O)n([C@H](C)C(=O)Nc3cc(F)ccc3F)n2)ccc1C 16651512 UFIVELLGZGHDIW-CQSZACIVSA-N 440.450 4.045 0 50 IIAA Cc1ccccc1C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1ccsc1 170618393 STMVHACYKFMHDW-NRFANRHFSA-N 439.562 4.420 0 50 IIAA COc1ccc(-c2cc(C(=O)N[C@@H](c3nc4ccccc4n3C)C(C)C)[nH]n2)cc1OC 223221495 AWPXRBCZKFFHFP-JOCHJYFZSA-N 433.512 4.108 0 50 IIAA CCCCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3OCC)CC2)cc1C 225540276 CVNDXSRJTNHHBJ-UHFFFAOYSA-N 432.586 4.084 0 50 IIAA CCCCc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)N3CC[C@]4(O)CCCC[C@H]4C3)ccc12 238882262 CYAGVRAVQLXTFP-ZTEVPRNISA-N 441.568 4.365 0 50 IIAA biogenic CCCCN1C(=O)[C@@H]2[C@@H](C(=O)c3cccs3)N3c4ccc(C)cc4C(C)=C[C@H]3[C@@H]2C1=O 245256797 SZHVEPUVIXHIHU-QESAQDPVSA-N 434.561 4.315 0 50 IIAA Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@H](c1ccc3ncccc3c1)CC(=O)O2 253406676 JCHOSQZBOWHFPI-NRFANRHFSA-N 426.472 4.094 0 50 IIAA biogenic O=C(Nc1ccc2c(c1)CCC(=O)N2Cc1ccc(Cl)cc1)N[C@@H]1CCn2ccnc2C1 429354665 DKECLTFHSLKIAP-HXUWFJFHSA-N 449.942 4.152 0 50 IIAA Cc1ncc(C(=O)N[C@H](CNC(=O)c2ccc(CC3CC3)s2)C2CCCCC2)c(C)n1 2325853279 KGYNAJZIDHUNED-OAQYLSRUSA-N 440.613 4.216 0 50 IIAA COc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(OC)cc3)c2)cc1 826755 MDINYWFYGIBXII-UHFFFAOYSA-N 426.494 4.065 0 50 IIAA COc1cccc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)c1 1173755 KLPIIZHJPKPVDU-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=O)CN1Cc1ccc(F)cc1 2148911 VCRPYPNQPXHNLP-JYFHCDHNSA-N 439.490 4.192 0 50 IIAA biogenic COc1ccc(CC(=O)NC[C@H]2CCCN(Cc3ccc(OC(F)(F)F)cc3)C2)cc1 12076728 WNDGJTCMVNFWDI-LJQANCHMSA-N 436.474 4.165 0 50 IIAA O=C(NCCCc1ccncc1)[C@@H]1CC12CCN(C(=O)c1cccc3ccccc13)CC2 12160649 IJLZHJRWECHSHO-DEOSSOPVSA-N 427.548 4.226 0 50 IIAA COc1cc2cc(CNCc3cccnc3)c(=O)n(Cc3ccc(C)cc3)c2cc1OC 12190332 WTSNEMHBPQUNJT-UHFFFAOYSA-N 429.520 4.060 0 50 IIAA COc1ccc(C(=O)NC2CC2)c(OC2CCN(Cc3cccc4ncccc34)CC2)c1 12303264 DAGUMMGPXYQWAO-UHFFFAOYSA-N 431.536 4.179 0 50 IIAA Cn1nc(C(=O)N2CCCC2)c2c1CC[C@H](N(CCc1ccccc1)Cc1ccccc1)C2 14747090 JCUUFBHWUGUVOM-DEOSSOPVSA-N 442.607 4.258 0 50 IIAA COc1ccc(CCN2CCC[C@@H](CN(C)Cc3cc(OC)c(OC)c(OC)c3)C2)cc1 55168592 ZTOVWRXTPPDPFH-NRFANRHFSA-N 442.600 4.108 0 50 IIAA C[C@@H]1CN(Cc2ccccc2)C[C@@H](C)C1N(C)C(=O)c1cnc2c(F)cc(F)cc2c1O 170600723 DQAUQTUIKBZMFW-HZPDHXFCSA-N 439.506 4.447 0 50 IIAA COc1cc(CNc2ccc(C(=O)N3CCN(C)CC3)cc2)ccc1OCCC(C)C 170616139 PHHJJAMIEBOWBA-UHFFFAOYSA-N 425.573 4.120 0 50 IIAA COc1cccc2c1ccn2CCC(=O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@@H]21 225421964 ACPVXEYCFGHXGP-FQKWEETJSA-N 433.596 4.462 0 50 IIAA O=C(Nc1nnc(Cc2ccc(Cl)cc2)s1)[C@@H](c1ccccc1)N1CCCCC1=O 426313934 XZWGMIMWOZZTFU-HXUWFJFHSA-N 440.956 4.475 0 50 IIAA O=C(NCc1nc(CNC(=O)[C@@H]2C[C@H]2c2ccc(Cl)s2)cs1)c1ccccc1 485732554 MXYOQRQEAMZJMT-HUUCEWRRSA-N 431.970 4.208 0 50 IIAA 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 498049253 DGPZKDQQKGWWSJ-SSOLYOFOSA-N 432.557 4.354 0 50 IIAA COc1ccc(-c2cc(C(=O)O[C@@H]3CCO[C@@H]([C@@H]4CCOC4)C3)nn2-c2ccccc2)cc1 763095193 INWXJNOLBTYIFK-OPJGWUQDSA-N 448.519 4.289 0 50 IIAA O=C(COC(=O)[C@H](O)c1cc(Cl)cc(Cl)c1)NC1c2ccccc2-c2ccccc21 1875346489 FQLKNFSPJMQFCN-JOCHJYFZSA-N 442.298 4.456 0 50 IIAA O=C(Nc1ccc(CCn2cc(Br)cn2)cc1)Nc1ccc2cccnc2n1 1875350849 CGOPEIFIHFOFKT-UHFFFAOYSA-N 437.301 4.476 0 50 IIAA O=C(c1ccc(-c2ccc3[nH]c(O)c(-c4cccs4)c(=O)c3c2)cc1)N1CCOCC1 2356151865 DKZJWSKLDJPZAL-UHFFFAOYSA-N 432.501 4.102 0 50 IIAA CCOC(=O)c1sc(NC(=O)COc2c(C)cc(C)cc2C)c(C(=O)OCC)c1C 1159035 POHDNODHLDRESJ-UHFFFAOYSA-N 433.526 4.353 0 50 IIAA COCCN(Cc1cccn1-c1ccccn1)C[C@@H]1CCCN(C2Cc3ccccc3C2)C1 11818106 UNOOOWGTMZJMOW-QHCPKHFHSA-N 444.623 4.200 0 50 IIAA Cc1nc(N2CCC(C(=O)N3CCC[C@H](OCc4ccccc4)C3)CC2)nc2ccccc12 11839540 HQEXGFAWYUJPNI-QHCPKHFHSA-N 444.579 4.362 0 50 IIAA COc1ccc(CN(C)C2CCCCC2)cc1OC[C@H](O)CN(C)Cc1ccccc1 12300012 MVCFNDDMAJUCOX-XMMPIXPASA-N 426.601 4.331 0 50 IIAA COCCNC(=O)c1ccc(OC2CCN(Cc3ccc(SC)cc3)CC2)c(Cl)c1 12301989 XMZCADWMCFZWEB-UHFFFAOYSA-N 449.016 4.482 0 50 IIAA CCOC(=O)[C@]1(CCOc2ccccc2)CCCN(C(=O)CCC(=O)c2ccccc2)C1 12570466 GQRCQJROOVFXOT-SANMLTNESA-N 437.536 4.291 0 50 IIAA CCC(=O)N1CCN(c2ccc(NC(=O)c3cc(Cl)ccc3OC)cc2Cl)CC1 16447863 XEQNZIVJOXJXQM-UHFFFAOYSA-N 436.339 4.313 0 50 IIAA O=C(Nc1ccc(Br)cc1)c1cccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1 17988115 WCPCXJDWGDEQRA-ROUUACIJSA-N 427.298 4.381 0 50 IIAA Cc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](N(C)Cc2cscn2)C4)cc1 19852897 XNUSMYQZJUBQPP-GOSISDBHSA-N 436.606 4.261 0 50 IIAA CC(C)OC(=O)CCC/C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@H](O)CCc1ccccc1 43772333 GGXICVAJURFBLW-QKMKSKRWSA-N 432.601 4.186 0 50 IIAA in-vitro CN1CCN(C(=O)c2c(NC(=O)c3ccco3)sc3c2CC[C@@H](C(C)(C)C)C3)CC1 55481636 JCUYMGCXNDCCTK-OAHLLOKOSA-N 429.586 4.132 0 50 IIAA COC(=O)[C@]1(C)CCC[C@@]2(C)c3cc(OC)c(CC(=S)N4CCOCC4)cc3CC[C@H]12 101362272 HWSTUAPZICADRB-GVXSCFBNSA-N 445.625 4.081 0 50 IIAA O=C(Nc1cc(F)c(F)cc1F)C(=O)NC1(c2cccc(Br)c2)CCC1 170621723 CJWRGSLSSBUTRI-UHFFFAOYSA-N 427.220 4.001 0 50 IIAA Cc1n[nH]cc1C(=O)NC[C@H](NC(=O)c1cncc2ccccc12)c1ccc2ccccc2c1 1875361652 XZEFHCHNEWWCSP-VWLOTQADSA-N 449.514 4.321 0 50 IIAA Cc1cc(NC(=O)Nc2cccc(Cn3cccnc3=O)c2)ccc1C(=O)OC(C)(C)C 2325709726 JRQJALMSIFFJGI-UHFFFAOYSA-N 434.496 4.199 0 50 IIAA Cc1cc(Br)cc(C)c1S(=O)(=O)Nc1cc(C)n(-c2ccccc2F)n1 2325841775 FVYSYWUOFJESNA-UHFFFAOYSA-N 438.322 4.500 0 50 IIAA CCc1ccc(N(CC(=O)Nc2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1 1115880 FWHAIHRJEUJDCC-UHFFFAOYSA-N 438.549 4.233 0 50 IIAA O=S(=O)(Nc1ccc(I)cc1)c1cc(Cl)ccc1Cl 1230742 CMZXFUADUMIBSE-UHFFFAOYSA-N 428.078 4.399 0 50 IIAA CCOC(=O)NC(Nc1sc(C)c(CC)c1C(=O)OC)(C(F)(F)F)C(F)(F)F 2304682 NRAPGVHBFUQANY-UHFFFAOYSA-N 436.374 4.384 0 50 IIAA CN(c1ccc(C(=O)NCCSCc2ccccc2)cc1)S(=O)(=O)c1ccccc1 8426410 IKNPNWFTAFWZPW-UHFFFAOYSA-N 440.590 4.175 0 50 IIAA Cc1cc(C)c(S(=O)(=O)NCc2ccc3c(c2)CCN3C(=O)c2ccccc2)c(C)c1 8599396 NYWYJEHUXWBWRW-UHFFFAOYSA-N 434.561 4.293 0 50 IIAA CC1(C)Cc2c(cnn2-c2ccc(F)cc2)[C@@H](NCc2cnc(N3CCOCC3)s2)C1 11842412 KRKMSHFMMXJSLB-FQEVSTJZSA-N 441.576 4.108 0 50 IIAA COc1ccc(OC2CCN(C(=O)C3CC3)CC2)c(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)c1 11934124 REQZNJBHTOKURP-ICSRJNTNSA-N 440.584 4.127 0 50 IIAA COc1ccc(C(=O)NC2CC2)c(OC2CCN(Cc3cccc4cnccc34)CC2)c1 12202377 OPMCGTUYRDQTRN-UHFFFAOYSA-N 431.536 4.179 0 50 IIAA O=C(Nc1ccnn1C1CCN(CCCc2ccccc2)CC1)c1ccc2c(c1)OCO2 12457532 SZTLWDYDBNOYOQ-UHFFFAOYSA-N 432.524 4.134 0 50 IIAA O=S(=O)(NC12CC3CC(CC(C3)C1)C2)c1ccc(NC(=S)NCc2ccco2)cc1 16345866 BCTXPBXUADEYOI-UHFFFAOYSA-N 445.610 4.013 0 50 IIAA COc1cccc(CN2CCN(C(=O)Nc3ccc(Br)cc3Cl)CC2)c1 20274203 JBCSYXQSYRMCHD-UHFFFAOYSA-N 438.753 4.461 0 50 IIAA CCn1ncc([C@H](C)NC(=O)Cn2nc(C)c3c(C(F)(F)F)cc(C4CC4)nc32)c1C 20605928 MZOJLFPLAHZPMR-NSHDSACASA-N 434.466 4.038 0 50 IIAA CC(C)Cc1ccc(CN2CCc3nnc([C@H](NC(=O)c4ccoc4)C(C)C)n3CC2)cc1 20992823 LEAFFYREVKZLJM-XMMPIXPASA-N 449.599 4.255 0 50 IIAA CC1=CCC[C@@H]2[C@@](C)(CCC3=CC(=O)OC3)[C@H](C)[C@@H](O)[C@H](OC(=O)c3cccnc3)[C@@]12C 98214414 CWCLIHAOVIAUGY-BAMVNRKBSA-N 439.552 4.250 0 50 IIAA C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCO2 248130876 QHOPQLKMXPJACK-LPHOPBHVSA-N 437.565 4.424 0 50 IIAA Cc1nc([C@@H]2CCCN(C(=O)NC[C@@H]3CC4c5ccccc5C3c3ccccc34)C2)n[nH]1 482669864 KIWAKNKDXVNTDE-QCIQUOFJSA-N 427.552 4.299 0 50 IIAA Cc1ccc(N2CCC[C@H]2COC(=O)CCc2nc(-c3ccc(C(C)C)cc3)no2)nn1 1343330295 HUAYHJCEPUTVII-FQEVSTJZSA-N 435.528 4.103 0 50 IIAA Cc1ccc2c(c1)[C@H]1NC(=O)N(Cc3cccs3)[C@@]3(CCN(CC(F)(F)F)C[C@@H]13)O2 1776006183 RYULTXVENNYQNJ-HQRMLTQVSA-N 437.487 4.296 0 50 IIAA O=C(Nc1cccc(COCC(F)(F)F)c1)N[C@@H]1CC(=O)N([C@@H]2C[C@@H]2c2ccccc2)C1 1875264555 RWYXWEOAZWVIIA-VAMGGRTRSA-N 447.457 4.044 0 50 IIAA CC(C)Oc1cccc([C@@H](O)CNC(=O)c2cc(-c3ccccc3)n(-c3ccccn3)n2)c1 2325732499 KTFRLBBHCJGFIP-DEOSSOPVSA-N 442.519 4.185 0 50 IIAA O=C(c1ccc(OC(F)F)cc1)N1CCC[C@@]12CCCN(CCc1ccccc1)C2=O 2356149267 RMNYVGNWALPBMD-XMMPIXPASA-N 428.479 4.128 0 50 IIAA COc1cccc(N(CC(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)c1 1171452 QZQCJEWRPILXNV-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA COc1ccccc1N(CC(=O)Nc1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1 1171509 WLFRPBIFHZQOOT-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA COc1ccc(Cl)cc1N(CC(=O)Nc1cc(Cl)ccc1Cl)S(C)(=O)=O 2858571 SCFAPMARFUPYKQ-UHFFFAOYSA-N 437.732 4.060 0 50 IIAA O=C(NCc1ccccc1)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccco1 9144857 IZZJALZBTWXHIM-QGOAFFKASA-N 425.282 4.129 0 50 IIAA COc1ccccc1CCn1cnc2sc3c(c2c1=O)CC[C@@H](NC1CCCCC1)C3 11997416 DMIXCFKSXBBSJG-LJQANCHMSA-N 437.609 4.489 0 50 IIAA Cc1ncsc1C(=O)N1CCC(n2nccc2NC(=O)Nc2ccccc2Cl)CC1 12025779 YXPFWPOMDJIUHY-UHFFFAOYSA-N 444.948 4.423 0 50 IIAA 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 13549773 OTZRAYGBFWZKMX-ARHROOHLSA-N 439.618 4.311 0 50 IIAA in-vitro O=C(CCc1cccnc1)N1CC[C@H]2[C@H](CCCN2C(=O)/C=C/c2ccc(Cl)cc2)C1 15068044 AXAOVWFDBABZOP-FVGBQIPRSA-N 437.971 4.221 0 50 IIAA O=C(NCCc1cscn1)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 23429857 ICLABTNQSDHNCB-UHFFFAOYSA-N 435.593 4.202 0 50 IIAA O=C1C[C@H](N2CCN(c3ccc(F)cc3)CC2)C(=O)N1c1ccc(Oc2ccccc2)cc1 100118586 GATDPXWYIHEDFA-DEOSSOPVSA-N 445.494 4.072 0 50 IIAA C/C=C(/C)C(=O)O[C@H]1CC(C)=C2CC=C(C)[C@@H]2[C@@H]2OC(=O)[C@@](C)(OC(=O)/C(C)=C\C)[C@@H]12 229947440 ABTDHQPULWEKTE-FDNBQQFYSA-N 428.525 4.361 0 50 IIAA CCCc1ccc(OC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c2)cc1 239310091 IBAQSEAFAKHGLJ-FOZARLDVSA-N 427.500 4.416 0 50 IIAA COc1ccc(CC(=O)N2CCC[C@@H]2c2nc(-c3ccccc3Cl)no2)cc1OC 263616619 JTEVGFUQTPJBBZ-QGZVFWFLSA-N 427.888 4.313 0 50 IIAA CCOc1ccc([C@@H]2Cn3nc(-c4nc(-c5ccc(OC)c(F)c5)no4)cc3CO2)cc1 263616735 KGZYTFPCZMNASG-NRFANRHFSA-N 436.443 4.418 0 50 IIAA COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CC1(n2cccc2)CCSCC1 409415149 VFJXFPQMINXEFS-XZOQPEGZSA-N 447.689 4.230 0 50 IIAA biogenic C[C@H](NCc1cccc(NC(=O)NCc2ccncc2)c1)c1ccc(-n2ccnc2)cc1 482958519 JPNGVOFXOCMNMG-IBGZPJMESA-N 426.524 4.440 0 50 IIAA COc1cccc2c1OC[C@H](NC(=O)Nc1ccc(Oc3ccc(F)cc3F)nc1)C2 1875264579 IKKDMOFBHJWSOJ-MRXNPFEDSA-N 427.407 4.286 0 50 IIAA Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)NC[C@]3(C)OCCc4ccccc43)c12 1875279507 QLCKZRDIGNSHKX-DEOSSOPVSA-N 432.549 4.223 0 50 IIAA CCN(CC)C(=O)[C@@H]1CCCN(c2ncnc3c2sc(=S)n3-c2ccccc2)C1 780296 YHKYAEHHPPCYFQ-OAHLLOKOSA-N 427.599 4.296 0 50 IIAA CCOC(=O)c1c(NC(=O)COc2ccc(Br)cc2)sc(C(C)=O)c1C 846867 RIJFWVPFLZRLFF-UHFFFAOYSA-N 440.315 4.216 0 50 IIAA CCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccc3c(C)cc(=O)oc3c2)sc2c1CCC2 935655 YVFPFMSOZFURHE-ZDUSSCGKSA-N 441.505 4.234 0 50 IIAA O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12 1113609 ABVGLMWYMINGRZ-UHFFFAOYSA-N 426.428 4.289 0 50 IIAA COc1ccc(Br)cc1C(=O)Nc1ccc(N2CCOCC2)c(Cl)c1 1186790 VTBNFWZROMDZTG-UHFFFAOYSA-N 425.710 4.200 0 50 IIAA COC(=O)c1c(NC2=NS(=O)(=O)c3ccccc32)sc2c1CC[C@H](C(C)(C)C)C2 3272720 HRFDSADGGLZCNG-LBPRGKRZSA-N 432.567 4.247 0 50 IIAA COc1ccc(/C=C/C(=O)Nc2cccc(NC(=O)/C=C/c3ccc(OC)cc3)n2)cc1 8432791 QWMLDTRJEJDKFO-OTYYAQKOSA-N 429.476 4.403 0 50 IIAA CCCOC[C@@H]1C[C@@]2(C[C@@](C)(c3csc(Nc4ccc(C)cc4)n3)OC2=O)C(=O)O1 9067692 OJZZYARVTZJEFS-WQTXXOFMSA-N 430.526 4.086 0 50 IIAA biogenic O=C(/C=C/c1ccc(F)c(F)c1)NC[C@@H]1CCC2(CCN(Cc3ccccc3F)CC2)O1 11882402 MEDMKTJUIWJRKK-IEJURRBGSA-N 444.497 4.447 0 50 IIAA CCN1CCC[C@H]1CNC(=O)CCC1CCN(Cc2c(OC)ccc3ccccc23)CC1 11958442 RHJVIXBWPAVMSI-QHCPKHFHSA-N 437.628 4.441 0 50 IIAA COC(=O)CCCC(=O)N(CC1CCN(CCc2ccccc2C)CC1)C1CCCC1 12387096 AVKNUUDGBIYCII-UHFFFAOYSA-N 428.617 4.364 0 50 IIAA O=C(c1cc(COc2cccc(C(F)(F)F)c2)on1)N1CCCN(C2CCCC2)CC1 12387457 VCATXQIVNLTDHZ-UHFFFAOYSA-N 437.462 4.363 0 50 IIAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(c2cc(C)nc(N(C)C)n2)C1 14965619 BKFXPLUDVWEELV-INIZCTEOSA-N 431.968 4.148 0 50 IIAA O=c1c2c3c(sc2ncn1Cc1ccccc1)C[C@H](NCc1ccc(F)cc1F)CC3 15006498 ACSWUDZIHWWTGI-GOSISDBHSA-N 437.515 4.432 0 50 IIAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCNC(=O)[C@@H]1Cc1ccccc1 39421435 LMPNTBYTXAMTNI-FQEVSTJZSA-N 429.442 4.212 0 50 IIAA CCOc1cc(-c2noc(-c3nnn4c3CO[C@@H](c3ccc(C)cc3C)C4)n2)ccc1OC 169769956 PXYHJWFLOMOCOR-OAQYLSRUSA-N 447.495 4.291 0 50 IIAA CCc1c(C)sc(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)c1C(=O)NC1CCCCC1 239402817 REVIYHNBHXJQAC-LBTBCDHLSA-N 430.570 4.143 0 50 IIAA CCOc1ccccc1C(=O)N1CCC[C@@H]1C(=O)OCc1snc(Cl)c1Cl 240786096 IAGJPXVMNXLCQF-GFCCVEGCSA-N 429.325 4.197 0 50 IIAA Cc1ccccc1N1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)N[C@H]3CCCC[C@H]3C)cc2C1=O 248130899 WVVBFYNLPWHJRE-CEQIKUNHSA-N 448.519 4.036 0 50 IIAA COc1ccc(-c2n[nH]cc2C(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@H]32)cc1 390827274 VSSYIVJWTHVJSH-WRVHCEFRSA-N 432.568 4.121 0 50 IIAA biogenic COc1ccc(N(C)C(=O)Cc2csc(NC(=O)c3cc(C)ccc3O)n2)cc1Cl 436640270 UVJSKLOUDFAWBX-UHFFFAOYSA-N 445.928 4.277 0 50 IIAA C[C@H]1CN(c2ccc(CNC(=O)N[C@H]3CCc4ccc(-c5ccccc5)cc43)cn2)CCO1 487899995 UNTFXXBVYVJGJU-DFBJGRDBSA-N 442.563 4.460 0 50 IIAA COc1ccc([C@@H]2[C@@H](CO)OCCN2Cc2cccc(OCCC(C)C)c2)cc1OC 1529189358 NGSMWCHFTUXJLR-JWQCQUIFSA-N 429.557 4.063 0 50 IIAA CCOC(=O)c1c(NC(=O)Cc2coc3cc(CC)ccc23)sc(C(=O)N(C)C)c1C 1875253424 NCODXNJBJHFPMF-UHFFFAOYSA-N 442.537 4.425 0 50 IIAA Cc1nc2cc(C(=O)N(C)[C@H]3CCCC[C@H]3N(C)C3CCN(C)CC3)ccc2n1C1CC1 1875259600 BYVYZDKMHIOXEP-RPBOFIJWSA-N 437.632 4.089 0 50 IIAA COc1cc2c(cc1OC)CN(C(=O)CSc1ncnc3sc(C)c(C)c13)CC2 630522 FDJAMQFXBGEDDR-UHFFFAOYSA-N 429.567 4.002 0 50 IIAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CCN1C(=O)c2ccccc2C1=O 947903 WHQGBRAOXFLALP-UHFFFAOYSA-N 448.500 4.217 0 50 IIAA COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NCCc3ccccc3)cc2)cc1 1120520 BDGYJPJPVNBXJE-UHFFFAOYSA-N 441.578 4.025 0 50 IIAA Cc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1 1773412 GHWWFKCFDAKXPU-UHFFFAOYSA-N 443.525 4.198 0 50 IIAA COc1ccc(C(=O)COC(=O)[C@H](NC(=O)c2ccc(C(C)(C)C)cc2)C(C)C)cc1 2079170 RFMXNXCPSAJIBT-JOCHJYFZSA-N 425.525 4.173 0 50 IIAA CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1cnccn1 2522913 UEYWCNCBVDXJKO-UHFFFAOYSA-N 432.509 4.278 0 50 IIAA COC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4ccnc4)CC[C@@H]32)C1 3923714 BRVGKZNQWCQKTC-MVCIVNJCSA-N 428.617 4.489 0 50 IIAA CCN1CCC(N2CCC(Oc3ccc(C(=O)NC4CCCC4)cc3Cl)CC2)CC1 11812794 FXXFZNSMCALZJW-UHFFFAOYSA-N 434.024 4.340 0 50 IIAA O=C(NCCCc1ccccc1)[C@H]1CC12CCN(Cc1cnn(-c3ccccc3)c1)CC2 11880199 IZEHCWADTZSELS-RUZDIDTESA-N 428.580 4.223 0 50 IIAA O=C(NC[C@H]1CCC2(CCN(Cc3nc(-c4ccccc4)cs3)CC2)O1)c1ccco1 12024317 BHXSAHITUQWTBP-LJQANCHMSA-N 437.565 4.347 0 50 IIAA Cc1cnc(CNC(=O)c2ccc(OC3CCN(CC(C)(C)C)CC3)c(Cl)c2)cn1 12315517 LBIYEKAEFQHBER-UHFFFAOYSA-N 430.980 4.258 0 50 IIAA NC(=O)c1c(NC(=S)NC(=O)CC23CC4CC(CC(C4)C2)C3)sc2c1CCCC2 12343584 QLTRRAPZKBWSMB-UHFFFAOYSA-N 431.627 4.145 0 50 IIAA CN(C)CCNC(=O)c1ccc(OC2CCN([C@@H]3CCCC(C)(C)C3)CC2)c(Cl)c1 12573876 GQDCJFXJLGQVQY-LJQANCHMSA-N 436.040 4.443 0 50 IIAA Cc1ccc(C[C@@]2(CCC(=O)N3CCC[C@H](c4nc5ccccc5[nH]4)C3)CCC(=O)N2)cc1 20542383 YQWZORYZAVJFGU-IDISGSTGSA-N 444.579 4.249 0 50 IIAA CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2ccc(Br)cc2F)C(C)(C)C1 225759872 IZZHJVQKNSFJCZ-OAHLLOKOSA-N 429.330 4.354 0 50 IIAA O=C(CN1C(=O)[C@@H]2[C@H]3C[C@H](c4ccccc4)[C@@H](C3)[C@H]2C1=O)Nc1ccc(Cl)c(Cl)c1 239025403 BNGISYUYHYFLQE-YGTYPZHNSA-N 443.330 4.357 0 50 IIAA O=C(Nc1ccc(F)cc1)N[C@H]1CCN(c2cc(C(F)(F)F)nc(-c3ccccn3)n2)C1 301204811 RWWVPOWEBKYFNW-HNNXBMFYSA-N 446.408 4.097 0 50 IIAA COc1cc2cc(C(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@H]43)[nH]c2cc1OC 409413937 GOUTZQWACIUWLS-IQQIVJJCSA-N 435.568 4.220 0 50 IIAA biogenic O=C(N1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn23)C1)C1(c2cccnc2)CCCC1 485699668 YNOVSZTXHKMEDR-MRXNPFEDSA-N 443.473 4.361 0 50 IIAA CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2ccccc2-c2n[nH]c(-c3ccccc3)n2)C1 740817767 MQWLYNVYJQEMKB-KRWDZBQOSA-N 433.512 4.334 0 50 IIAA CN(CC(=O)Nc1ccc(Br)cc1F)c1ccc(C(F)(F)F)cc1C=O 746446748 KULICUBVTIHVLB-UHFFFAOYSA-N 433.199 4.494 0 50 IIAA CC(=O)Nc1ccc(NC(=O)[C@H]2Cc3ccccc3N2C(=O)OCc2ccccc2)cc1 1875264682 XKSSLYZOBXWXKS-HSZRJFAPSA-N 429.476 4.352 0 50 IIAA Cc1cc(C)n(CCc2nc(-c3ccc(N(C)C)nc3)nn2[C@H](C)COc2ccccc2)n1 1875348555 VHBMJMXNQOXJQJ-HXUWFJFHSA-N 445.571 4.102 0 50 IIAA CCOC(=O)c1sc(NC(=O)COc2c(C)ccc(C)c2C)c(C(=O)OCC)c1C 951209 JRINHVKNYJFKSO-UHFFFAOYSA-N 433.526 4.353 0 50 IIAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Br)cc2)N2C(=O)CSC2=N1 997647 IVHMKZFJYLCZJF-GOSISDBHSA-N 442.338 4.348 0 50 IIAA COc1ccccc1CN1C[C@@H]2C[C@@H](c3c[nH]nc3-c3ccc(F)cc3)N3CCC[C@@]23C1=O 11819388 NONXWEZBOABZFH-NHZRIVAWSA-N 446.526 4.162 0 50 IIAA CCCO[C@H]1CCCN(C(=O)c2ccc3nc(Cc4ccc(OC)c(OC)c4)oc3c2)C1 12076059 VGQCLOMVAOEBIE-IBGZPJMESA-N 438.524 4.467 0 50 IIAA CCN(CC)C(=O)c1cn(C2CCCC2)cc(C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c1=O 101341446 SIMHTHYZRJPDRS-BCHFMIIMSA-N 441.616 4.486 0 50 IIAA COCCn1cc(CC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@H]32)c2ccccc21 225417682 VUYZOZQGGDWSIQ-NDGHNIHNSA-N 447.623 4.252 0 50 IIAA C[C@H]1CCc2n[nH]cc2[C@@H]1C(=O)N1CCc2c(cccc2NC(=O)Nc2ccc(F)cc2)C1 2325875546 VSWKHHKLZURMNZ-NPMXOYFQSA-N 447.514 4.444 0 50 IIAA CC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C(C)=O)c3ccccc32)c1 708085 NLIPJTYNAKUCKG-MSVKLTOBSA-N 435.479 4.029 0 50 IIAA CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccc(NC(C)=O)cc2)n1C 2835258 IZFDQTDMOSHSLV-UHFFFAOYSA-N 437.569 4.296 0 50 IIAA COc1cc(NC(=O)[C@@H](C)Sc2nnnn2-c2c(C)cccc2C)c(OC)cc1Cl 2869280 PEQDEAURFPYCHR-CYBMUJFWSA-N 447.948 4.069 0 50 IIAA CCCCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccco3)n2CC)cc1 3003517 QCZKOWNMRFWSPM-UHFFFAOYSA-N 428.514 4.246 0 50 IIAA COC(=O)c1ccc(-c2noc(CN3CCCC[C@@H]3c3nc4cc(F)ccc4[nH]3)n2)cc1 11662158 ICTWDXCEHMRJHP-LJQANCHMSA-N 435.459 4.266 0 50 IIAA O=C(NC1CCCC1)c1ccc(N2CCC(NC[C@H]3OCCc4ccccc43)CC2)cc1 11982287 IPYSQJYXXCCXKG-AREMUKBSSA-N 433.596 4.231 0 50 IIAA COc1ccc(CN2CCC(Oc3ccc(C(=O)NCc4ccccn4)cc3)CC2)c(F)c1 12317942 SXUZSDAEFSAPRC-UHFFFAOYSA-N 449.526 4.203 0 50 IIAA Cc1oc(-c2ccccc2Cl)nc1Cn1c(=O)c2cccnc2n(-c2ccccc2)c1=O 12372658 BMXJYPZIEVXBOB-UHFFFAOYSA-N 444.878 4.213 0 50 IIAA CN(C)CCOc1ccc(CN2CCC[C@H](CCC(=O)Nc3ccccc3F)C2)cc1 12704070 LEIKMUSFWZTZCV-HXUWFJFHSA-N 427.564 4.397 0 50 IIAA O=C(NC[C@H]1CCC2(CCN(C(=O)c3cc4ccccc4o3)CC2)O1)c1ccccc1F 14881979 KOJMIXGNVULXFM-GOSISDBHSA-N 436.483 4.156 0 50 IIAA CCOC(=O)[C@]1(Cc2ccc(F)cc2)CCCN(C(=O)CCC(=O)c2ccccc2)C1 15075873 GIOWYJRXXFBEML-VWLOTQADSA-N 425.500 4.203 0 50 IIAA COc1ccc(N2C[C@@H](C(=O)Nc3ccc(N4CCCCC4)c(Cl)c3)CC2=O)cc1 16217013 UQSOVJZGPYDANM-INIZCTEOSA-N 427.932 4.331 0 50 IIAA O=C(NC1CCCC1)c1ccc(N2CCC(N[C@@H]3CCN(Cc4ccccc4)C3)CC2)cc1 20256859 TVDXITJDFCZHQM-AREMUKBSSA-N 446.639 4.192 0 50 IIAA OCC[C@H]1CN(Cc2nc(-c3ccc(F)cc3)cs2)CCN1CCc1ccccc1 20778390 HDLXGJPWWXCULE-QFIPXVFZSA-N 425.573 4.061 0 50 IIAA COc1ccc(-c2nn(-c3ccccc3)cc2CN2CCC[C@@H](c3nncn3C)C2)c(F)c1 67833840 KBGYUKYIDNUKJG-GOSISDBHSA-N 446.530 4.195 0 50 IIAA O=C(CCc1ccccc1F)N1CCC[C@@H](N2CCN(c3cccc(Cl)c3)CC2)C1 67880241 MJRDYJCLJLAIEW-JOCHJYFZSA-N 429.967 4.225 0 50 IIAA COC(=O)C[C@@](C)(NC(=O)Nc1ccccc1N(C)Cc1ccccc1)c1ccncc1 170609708 VYAJXNROLIESJX-RUZDIDTESA-N 432.524 4.318 0 50 IIAA CCCn1c(C)nnc1CN1CCN(C(=O)OC(C)(C)C)C[C@H]1c1ccccc1Cl 225732508 OPXDYXJZQROPKZ-IBGZPJMESA-N 433.984 4.444 0 50 IIAA CCc1c(C)sc(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)c1C(=O)NCc1ccccc1 239403020 RJYOJYCBZCJYTK-RNIPGJKVSA-N 438.549 4.010 0 50 IIAA O=C1CC[C@@](CCC(=O)N2CCCC[C@H]2c2cccnc2)(Cc2ccc(Cl)cc2)N1 299777407 DNPAPCDGSXFBRT-XUZZJYLKSA-N 425.960 4.460 0 50 IIAA C[C@@H](NCc1cccc(NC(=O)NCc2ccncc2)c1)c1ccc(-n2ccnc2)cc1 482958523 JPNGVOFXOCMNMG-LJQANCHMSA-N 426.524 4.440 0 50 IIAA Cc1ccc(-c2cc(C(F)(F)F)on2)cc1S(=O)(=O)N(Cc1cnn(C)c1)C(C)C 1506410823 FXGHUFQORUZKBS-UHFFFAOYSA-N 442.463 4.002 0 50 IIAA Cc1nccc(-c2ccccc2)c1C(=O)N1CCCCNC(=O)C[C@@H]2CCCCN2CCC1 2100534245 ZMRJLMOQKQZBJM-QHCPKHFHSA-N 448.611 4.044 0 50 IIAA O=C1[C@H](N2CCN(c3cccc(OC(F)F)c3)CC2)CCN1[C@@H]1CCCc2ccccc21 2325827289 BIXGDPVURMZUNN-DHIUTWEWSA-N 441.522 4.089 0 50 IIAA Cc1noc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C(C)C)cc3)cc2)c1C 633172 LMSAMDYKTGGOBM-UHFFFAOYSA-N 443.525 4.233 0 50 IIAA COc1ccc(Cn2c(=O)c(CNCc3cccnc3)cc3cc4c(cc32)CCC4)cc1 11785416 IUQYHNMBFWBUJR-UHFFFAOYSA-N 425.532 4.232 0 50 IIAA COc1cccc(C(=O)N2CCC[C@H](CCC(=O)NCc3ccccc3Cl)C2)c1OC 11844418 MBBFMGRMILBGFF-QGZVFWFLSA-N 444.959 4.306 0 50 IIAA CCOC(=O)[C@]1(CCOc2ccccc2)CCCN(C(=O)c2cccnc2SC)C1 12386207 JCRHMIJGHPHEEV-QHCPKHFHSA-N 428.554 4.058 0 50 IIAA O=C1CCCN1CCCNCc1cn(-c2ccc(F)cc2)nc1-c1ccccc1Cl 12429606 GXUPXGICJLOUFG-UHFFFAOYSA-N 426.923 4.434 0 50 IIAA COc1cccc(CN2C[C@@H]3C[C@@H](c4ccc(-n5cccn5)cc4C)N4CCC[C@@]34C2=O)c1 12713094 CFENXHSVTBQMJO-NOOLENRPSA-N 442.563 4.127 0 50 IIAA CN(C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NCCc1ccccn1 15003008 SLDSOIZFGLBYPB-UHFFFAOYSA-N 446.576 4.158 0 50 IIAA COc1ccc(CCC(=O)Nc2cccc(NC(=O)CCc3ccc(OC)cc3)n2)cc1 16246891 LBVXVKGUSUSVRE-UHFFFAOYSA-N 433.508 4.241 0 50 IIAA COc1cc2nc(CN3CCC(Sc4ccc(F)cc4)CC3)nc(N)c2cc1OC 20451657 ODRNUYDASMMJDS-UHFFFAOYSA-N 428.533 4.125 0 50 IIAA O=C(O)c1ccccc1NS(=O)(=O)c1cccc(-c2cnn(Cc3ccccc3)c2)c1 45316474 PHQOBFYGHBBCBV-UHFFFAOYSA-N 433.489 4.097 0 50 IIAA O=C(Oc1ccc(Br)cc1)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 100918638 MEWAYXKVWYLCJQ-BIPCEHGGSA-N 440.293 4.204 0 50 IIAA Cc1ccc(N(Cc2ccc(C(=O)N[C@@H]3C[C@H]4CC[C@H]3C4)cc2)S(C)(=O)=O)cc1C 101430760 DWFVDRFJFHNXCD-IEIRFRATSA-N 426.582 4.188 0 50 IIAA Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 102030631 XWCCPRPYLRFPAH-RDJZCZTQSA-N 429.442 4.450 0 50 IIAA COc1cccc([C@@H](O)CNC(=O)C(C)(C)[C@H](NC(=O)OC(C)(C)C)c2ccccc2)c1 253426099 ILBKZMYMNCDOJA-LEWJYISDSA-N 442.556 4.137 0 50 IIAA CC(=O)Nc1cccc2c1ccn2CC(=O)Nc1ccc(OCCN2CCCCC2)cc1 409414594 NDWWUQFQJJLBKO-UHFFFAOYSA-N 434.540 4.103 0 50 IIAA O=C(N1Cc2ccc(O)cc2C2(CC2)C1)C1(S(=O)(=O)c2ccc(F)cc2)CCCCC1 428763779 KLQDEBRIGMCMPT-UHFFFAOYSA-N 443.540 4.082 0 50 IIAA CCn1c(O)nc2cc(C(=O)OCC(=O)N3CCC(CCc4ccc(C)cc4)CC3)ccc21 1875352076 SMMQPPIDMIBWCC-UHFFFAOYSA-N 449.551 4.098 0 50 IIAA O=C(O)[C@H](Cc1ccc(Br)cc1F)NC(=O)C12C[C@H]3C[C@@H](CC(F)(C3)C1)C2 2325838984 FNBLHBWVFOVVDY-NMEUHVJRSA-N 442.300 4.009 0 50 IIAA Cc1cc(OCC(=O)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)cc(C)c1Cl 624095 UKPWQMOGHXWICR-UHFFFAOYSA-N 443.975 4.279 0 50 IIAA CCOc1ccc(OCc2ccc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)cc2)cc1 652728 GKEUEWHOBCVURT-NRFANRHFSA-N 440.393 4.085 0 50 IIAA Cc1[nH]c2c(Cl)c(Cl)ccc2c1CCNC(=O)Cn1nc(C)c2ccccc2c1=O 719190 MKHFTBBNGYDGQC-UHFFFAOYSA-N 443.334 4.160 0 50 IIAA Cc1cccc(C(=O)NCc2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)c1 1075021 IJPKJWMEZDHGQX-UHFFFAOYSA-N 442.544 4.481 0 50 IIAA COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1 1166494 WDSJMAFTKRHICF-HSZRJFAPSA-N 446.507 4.127 0 50 IIAA O=C(COc1ccccc1)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1 1183206 ZJHJVTUFJGPZOZ-UHFFFAOYSA-N 439.924 4.484 0 50 IIAA O=C1[C@H]2C3c4ccccc4C(CO)(c4ccccc43)[C@H]2C(=O)N1c1cccc2ccccc12 1195004 AWCKCQMBGQNQFE-PAHSPFOQSA-N 431.491 4.383 0 50 IIAA CCCOc1ccc(C2C(C(=O)OC)=CN(Cc3ccc(F)cc3)C=C2C(=O)OC)cc1 2805629 YMFZGLVXCWLRLI-UHFFFAOYSA-N 439.483 4.328 0 50 IIAA COc1ccc(-c2c(C)nn3c(N4CCN(c5ccccc5)CC4)cc(C)nc23)cc1OC 8598176 YVBUEOQJKNXOLX-UHFFFAOYSA-N 443.551 4.357 0 50 IIAA COc1ccc(OCc2nnc(SCC(=O)c3ccc(Br)cc3)n2C)cc1 9261446 XUMOUJFVMOVLKE-UHFFFAOYSA-N 448.342 4.140 0 50 IIAA CCOC(=O)[C@@]1(CCc2ccccc2)CCCN(C2CCN(Cc3ccccn3)CC2)C1 11665827 RNVSNIUHMQLFNB-HHHXNRCGSA-N 435.612 4.324 0 50 IIAA Cc1ccc(-n2ncc3c2CCC[C@@H]3NC(=O)c2ccccc2N2CCOCC2)cc1C 11821069 OKCHKKQKLKQCRN-QHCPKHFHSA-N 430.552 4.133 0 50 IIAA COc1ccc(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)cc1C 12302675 PJSGJCDZKKZHRB-UHFFFAOYSA-N 448.567 4.445 0 50 IIAA O=C(CC[C@@H]1CCCN(C(=O)CCC2CCCCC2)C1)N1CCN(c2ccccn2)CC1 12594697 KSSWEAPQLBSKKC-QHCPKHFHSA-N 440.632 4.110 0 50 IIAA O=C(c1ccc(-c2ccccc2)c(F)c1)[C@H]1CCCN(C(=O)CSc2ncccn2)C1 12701880 BDXHOYKGNMNEGP-IBGZPJMESA-N 435.524 4.496 0 50 IIAA COc1ccc(NC(=O)/C(=C\c2ccc(OC)c(OC)c2)NC(=O)c2cccs2)cc1 16115329 GSQMQOWEPWOQJM-QGOAFFKASA-N 438.505 4.184 0 50 IIAA CCOc1ccccc1[C@@H]1NC(=O)NC(C)=C1C(=O)Nc1ccc(Br)cc1 16361640 IKOLZEHSSZAOBI-SFHVURJKSA-N 430.302 4.114 0 50 IIAA COc1cccc(-c2cc(C(=O)N3N=C(C)C[C@@]3(O)C(F)(F)F)c3ccccc3n2)c1 17096389 AJRYPFRMAPYNAT-OAQYLSRUSA-N 429.398 4.383 0 50 IIAA CN(CCc1ccccn1)[C@@H]1CCc2c(sc3ncn(CC4CCCCC4)c(=O)c23)C1 20454310 ISXIARWXDPASKG-HXUWFJFHSA-N 436.625 4.465 0 50 IIAA CC(C)(C)c1ccc(C(=O)[C@@H]2CCCN(Cc3cnc(N4CCOCC4)s3)C2)cc1 20540138 LTTFUUJKOWLYKN-LJQANCHMSA-N 427.614 4.372 0 50 IIAA CCCCC[C@H](O)[C@@H](/C=C/C=C\C=C\C/C=C\CCCC(=O)O)SC[C@H](N)C(=O)O 27647257 JLJNENVYAVKECZ-HNHXGTBASA-N 439.618 4.311 0 50 IIAA in-vitro CCSc1nnc2c(n1)O[C@H](c1c(C)nn(-c3ccccc3)c1O)Nc1ccccc1-2 100498341 ZIERELBXDWINNW-LJQANCHMSA-N 432.509 4.353 0 50 IIAA C[C@@](O)(CNC(=O)c1occc1COc1ccccc1)c1ccccc1Br 225623236 ZZVZRRSEMWWDRH-OAQYLSRUSA-N 430.298 4.259 0 50 IIAA CSCC[C@H](NC(=O)C[C@H](c1ccsc1)n1cccc1)c1nnc2ccccn12 263587557 IFSOZDDERJNFHD-ZWKOTPCHSA-N 425.583 4.182 0 50 IIAA CCCC1(C(=O)NC[C@H](NC(=O)c2cncc3nc[nH]c23)c2ccc3ccccc3c2)CC1 1875358808 KPZNQNFQPSIVOM-NRFANRHFSA-N 441.535 4.279 0 50 IIAA CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C)cc3)cc2)cc1 674250 KHRAKWZSCPVHJN-UHFFFAOYSA-N 440.521 4.212 0 50 IIAA CCOC(=O)c1sc(NC(=S)N2CCc3ccccc3C2)c(C(=O)OCC)c1C 1119286 XDSODWVETCEHJV-UHFFFAOYSA-N 432.567 4.165 0 50 IIAA COc1ccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1Cl 1172431 OADQJUDZGNRVPC-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA O=C(CCNC(=O)N1CCc2c([nH]c3ccccc23)C1)N1CCC(Cc2ccccc2)CC1 12390163 GGXROBQMAKIXEJ-UHFFFAOYSA-N 444.579 4.107 0 50 IIAA biogenic Cc1ccc(CNC(=O)[C@H]2C[C@@H](C(=O)Nc3ccc4c(c3)CCC4)CN(CC(C)C)C2)cc1 14753166 UKEYITRDYXWYJM-LOSJGSFVSA-N 447.623 4.333 0 50 IIAA CCOC(=O)N1CCN(c2nc3ccc(C)cc3cc2CNCc2ccccc2F)CC1 14988813 CRMSLEYKZAZQRP-UHFFFAOYSA-N 436.531 4.251 0 50 IIAA C[C@@H](CCn1cccn1)N1CCC2(CC1)C[C@H]2C(=O)NCC1(c2ccccc2)CCCC1 15070393 ZDTGLPQVDIKEPC-UPVQGACJSA-N 434.628 4.392 0 50 IIAA COc1ccc(C)cc1N(CC(=O)Nc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 15768755 AKONRUZXOARAHQ-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA O=C([C@H]1COc2ccccc2O1)N1CCC[C@@H](c2ncncc2-c2ccccc2Cl)C1 19774177 VXDXTTBPYAFTML-OPAMFIHVSA-N 435.911 4.343 0 50 IIAA Cc1cc(NC(=O)CCN2CCN(C/C=C/c3ccccc3)CC2)ccc1Br 19853499 JRETUHZRKDIGLD-VMPITWQZSA-N 442.401 4.417 0 50 IIAA COc1cccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C[C@@H]4CCCO4)c3n2)c1 20615176 YFSSYEBCWUMWLN-ZDUSSCGKSA-N 437.443 4.327 0 50 IIAA Cc1nn(-c2ccccc2)c(C)c1C(=O)N[C@H]1CC2(CCN(C)CC2)Oc2ccccc21 301748397 IBHJGJOVICPRPS-QFIPXVFZSA-N 430.552 4.207 0 50 IIAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)NCCc2nc(C)cs2)cc1 824692095 IDAAPGAAHTVWGY-UHFFFAOYSA-N 438.505 4.036 0 50 IIAA O=S(=O)(c1cc(Cl)c(Cl)cc1Br)N1CCN=C1c1ccccc1 1875345817 JQTFHTMGRWLNSV-UHFFFAOYSA-N 434.142 4.207 0 50 IIAA COc1ccc(C(=O)NC(=S)Nc2cc(Cl)ccc2OC)cc1Br 678955 RQHOOWFHPQAIQI-UHFFFAOYSA-N 429.723 4.247 0 50 IIAA CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2cccc(Br)c2)NC(=S)N1 1143122 AYKYMAYWYHHAOH-SFHVURJKSA-N 430.371 4.497 0 50 IIAA O=C1[C@@H]2C3c4ccccc4C(CO)(c4ccccc43)[C@@H]2C(=O)N1c1cccc2ccccc12 1195008 AWCKCQMBGQNQFE-FPWWFTSNSA-N 431.491 4.383 0 50 IIAA Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)Nc1ccc(F)cc1 1196949 USJXCRKLDBRKTN-UHFFFAOYSA-N 439.917 4.421 0 50 IIAA Cc1ccc(C(=O)c2ccc(Br)cc2)cc1S(=O)(=O)Nc1ccccn1 1445677 ODKUBGCZRCYEIN-UHFFFAOYSA-N 431.311 4.184 0 50 IIAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)o2)sc2c1CCC2 2890927 URKVMMYEFMTOHD-UHFFFAOYSA-N 429.523 4.194 0 50 IIAA COc1ccccc1C(=O)N[C@H](NC(=S)Nc1ccccc1C)C(Cl)(Cl)Cl 3051540 BIICPAZYPJCAST-MRXNPFEDSA-N 446.787 4.416 0 50 IIAA CCCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3ncnn32)cc1OC 4291160 JSDMGVCTAGRPLG-JOCHJYFZSA-N 449.511 4.012 0 50 IIAA COc1cc2nc(CN3CCCC[C@@H]3c3ccccn3)nc(N3CCCC3)c2cc1OC 12077924 WUDNKDLCSUUPAI-OAQYLSRUSA-N 433.556 4.369 0 50 IIAA O=C(NC[C@@H]1Cc2c(F)ccc(-c3ncccn3)c2O1)C1(c2ccc(Cl)cc2)CCC1 12129147 XEAFVQZOSFMFRJ-KRWDZBQOSA-N 437.902 4.478 0 50 IIAA COc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3NC(=O)CCc2cn3ccccc3n2)cc1 12316556 KPUPHUGSGTXTBQ-JOCHJYFZSA-N 443.551 4.291 0 50 IIAA COc1cc(-c2ccc(SC)cc2)cc2c1OCCN(C1CCN(C(C)=O)CC1)C2 14887848 BRTIXILKVGYBQA-UHFFFAOYSA-N 426.582 4.289 0 50 IIAA CCOC(=O)C1CCN(C2CCN(C(=O)c3oc4c(C)c(C)ccc4c3C)CC2)CC1 14972853 KSPOSLBIKHXOFS-UHFFFAOYSA-N 426.557 4.238 0 50 IIAA CN(C(=O)c1ccccn1)[C@@H](Cc1ccccc1)C1CCN(C(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)CC1 14981215 ORZSMWYVEBLEOO-DJOPODEESA-N 443.591 4.216 0 50 IIAA COCCN(Cc1cc2ccc(OC)cc2nc1N(C)C)C(=O)/C=C/c1cccc(F)c1 14995690 ZFWKGPVBCSJIAR-DHZHZOJOSA-N 437.515 4.137 0 50 IIAA CCc1cc(-c2nnc(SCC(=O)Nc3ccccc3)n2C[C@@H]2CCCO2)cs1 17096108 MLOMZDBTYHUTGF-KRWDZBQOSA-N 428.583 4.479 0 50 IIAA COc1cc(OC)cc(C(=O)N2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)c1 19608293 QJWWHVXGWVYADD-UHFFFAOYSA-N 432.520 4.454 0 50 IIAA CCn1ncc(CN2CCN(C(=O)c3cc(-c4ccc(Cl)cc4Cl)on3)CC2)c1C 19646891 OZUYHPBMJBTERK-UHFFFAOYSA-N 448.354 4.131 0 50 IIAA C[C@@H](NC(=O)c1ccc(CN(C)CCc2ccccn2)[nH]c1=O)c1cccc2ccccc12 20780306 HSZHEIWMPPXJCA-LJQANCHMSA-N 440.547 4.089 0 50 IIAA Cc1ccc(CN2CC[C@H](N3CCN([C@H]4CCc5ccccc5C4)CC3)CCC2=O)cc1 23366935 HHGBPIQJSZROKZ-SXOMAYOGSA-N 431.624 4.051 0 50 IIAA COc1ccc([C@@H]2C=C(c3ccc(I)cc3)Nc3nc(C)nn32)cc1 100716760 MUCSTOAPCMWRSY-SFHVURJKSA-N 444.276 4.256 0 50 IIAA COc1cccc([C@H]2Cn3nnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)c3CO2)c1 169758466 YKNNGENBEADYOY-QGZVFWFLSA-N 443.385 4.294 0 50 IIAA COc1ccc(-c2nc(-c3nnn4c3CO[C@@H](c3ccc(Cl)cc3)C4)no2)cc1F 169769228 UNJRBWJQCGHQPN-QGZVFWFLSA-N 427.823 4.068 0 50 IIAA COC(=O)[C@H]1CN(C(=O)c2ccc(SC(F)F)cc2)C[C@@H]1c1ccc(F)cc1F 170595302 PHRCAFFFFUASAR-CVEARBPZSA-N 427.419 4.308 0 50 IIAA Cc1cc(OC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2)ccc1Cl 239235882 WXRYYMGOTHPHRG-KLVHLEODSA-N 433.891 4.425 0 50 IIAA CCn1cc(C(=O)N2CCC3(CC2)CC(NC(=O)c2ccc(C)cc2C)C3)c(C2CC2)n1 1875326261 OEDFCAJPLNCWQD-UHFFFAOYSA-N 434.584 4.212 0 50 IIAA O=C(N[C@@H]1CC[C@H](NC(=O)[C@@H]2C[C@H]2Cc2ccccc2)C1)c1sccc1Br 2325829369 HXAGXDMWKFECKJ-YYIAUSFCSA-N 447.398 4.157 0 50 IIAA C[C@@H](Cc1ccc(Br)cc1)C(=O)N[C@](C)(C(=O)O)c1cc(F)ccc1F 2325877706 YIQHWSZHSRXOKM-WLRWDXFRSA-N 426.257 4.022 0 50 IIAA Cc1ccc(Cl)cc1NC(=S)NC(=O)c1ccccc1I 678959 BNLXOGFMZPLLPF-UHFFFAOYSA-N 430.698 4.380 0 50 IIAA CSc1nnc2c(n1)O[C@H](c1ccc3c(c1)OCO3)N(C(C)=O)c1ccc(Cl)cc1-2 1130185 KSMDVOUALYCXPQ-LJQANCHMSA-N 442.884 4.087 0 50 IIAA COc1ccc(/C=C2\SC(=O)N(CCC(=O)Nc3cccc(C)c3)C2=O)cc1OC 1210040 UYBWQWXTXSJKRR-UYRXBGFRSA-N 426.494 4.077 0 50 IIAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)c2cccnc2C)O3)c1 12034497 QPQLFBAGSLZNCV-GOSISDBHSA-N 438.911 4.461 0 50 IIAA O=C(CCc1nnc(-c2ccc3c(c2)OCO3)o1)N1CCC[C@H]1c1nc2ccccc2s1 12313761 KADTVYPDUCGYNY-INIZCTEOSA-N 448.504 4.371 0 50 IIAA CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(=O)ccc3c2)cc1Br 12843279 KJGMYQHCRAHEBD-UHFFFAOYSA-N 447.310 4.081 0 50 IIAA C/C(=C\c1ccccc1)CN1CCc2nnc([C@@H](C)NC(=O)CCc3ccccc3)n2CC1 14963545 CHFPCCGUJJPDDB-SNJAAQEYSA-N 443.595 4.050 0 50 IIAA CC(C)(C)c1ccc([C@H](CNC(=O)c2cc(-c3ccccc3)on2)N2CCOCC2)cc1 15859648 UXXYXCKNCGEFCU-QHCPKHFHSA-N 433.552 4.442 0 50 IIAA CC1=C(C)C[C@H](C(=O)Nc2sc3c(c2C(=O)NC2CC2)CC[C@H](C)C3)[C@@H](C(=O)O)C1 17097105 RQOCKONQWNUXKZ-GOPGUHFVSA-N 430.570 4.151 0 50 IIAA Cc1cc(C)n(CCCn2cnc3sc4c(c3c2=O)CC[C@H](NCc2ccccc2)C4)n1 20779734 UTXSQUZDJWQDCZ-FQEVSTJZSA-N 447.608 4.009 0 50 IIAA CSc1ncc(CN(CCN2CCCCC2)C[C@H]2CCCN(C3CCCC3)C2)cn1 20906522 UEOSNWPBVQJZGG-OAQYLSRUSA-N 431.694 4.141 0 50 IIAA COc1cccc(CN2CCC[C@@]3(CCN(C(=O)c4ccc(-n5ccnc5)cc4)C3)C2)c1 76882945 OHTRRWPVXDDVQP-AREMUKBSSA-N 430.552 4.009 0 50 IIAA COc1ccc(CNc2nc(C)c(-c3ccn(C[C@H]4CCCN(C)C4)n3)s2)cc1OC 299786625 WYGJDWSWRHBRPG-SFHVURJKSA-N 441.601 4.286 0 50 IIAA Cc1ccc([C@H](NC(=O)N2CCc3ccccc3C2)c2cccc(S(C)(=O)=O)c2)cc1 466247636 CFDDSUWHGBKBSX-DEOSSOPVSA-N 434.561 4.256 0 50 IIAA O=C(Cc1cc2ccccc2c(O)n1)NCc1cccc(C(=O)OCc2ccccc2)c1 1464776053 NYQKKGAQOBIEGP-UHFFFAOYSA-N 426.472 4.156 0 50 IIAA COc1ccc(-c2nnc(SCC(=O)n3c4c(c5c3CCCC5)CCCC4)n2C)cc1 1125148 QVEPHCYVBDBCRG-UHFFFAOYSA-N 436.581 4.482 0 50 IIAA COc1ccccc1N(CC(=O)Nc1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1 1138994 LTUZFVDGIUJBAR-UHFFFAOYSA-N 438.549 4.454 0 50 IIAA Cc1ccc(S(=O)(=O)c2c(N)n(Cc3ccccc3)c3nc4ccccc4nc23)cc1 2350450 JFIVWQSSVKQIJE-UHFFFAOYSA-N 428.517 4.356 0 50 IIAA O=C(CCn1c(=O)oc2ccccc21)Nc1nnc(SCc2ccccc2Cl)s1 9128909 TXWUJIHORUDQJM-UHFFFAOYSA-N 446.941 4.421 0 50 IIAA COCCN(Cc1cc2ccc(OC)cc2nc1-c1cccc(C)c1)C(=O)[C@H]1CCCO1 11790894 IAHMZOPSSQKOMD-XMMPIXPASA-N 434.536 4.373 0 50 IIAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(Cc3cc(F)ccc3F)CC2)c1 12072449 COUMZGKRKUNRKD-UHFFFAOYSA-N 430.495 4.253 0 50 IIAA Cc1c(C(=O)N2CCC3(C=Cc4ccccc43)CC2)sc2ncnc(N[C@H]3CCOC3)c12 12159325 XONRAYIADUOOIW-SFHVURJKSA-N 446.576 4.401 0 50 IIAA O=C(c1cccs1)[C@@H]1CCCN(C(=O)c2cc(COc3cncc(Cl)c3)on2)C1 12584888 DZJWWCLLRGZYAI-CYBMUJFWSA-N 431.901 4.099 0 50 IIAA CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1cc3ccccc3o1)CC2 14732261 KTPIZJCPHCTHAX-UHFFFAOYSA-N 447.535 4.260 0 50 IIAA CC(=O)Nc1ccc(C(=O)N(Cc2ccc(O[C@@H]3CCOC3)cc2)Cc2ccccn2)cc1 20536995 ONFNSCPIQUMSQN-RUZDIDTESA-N 445.519 4.050 0 50 IIAA Cc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccccc1 58660738 ACDFWSNAQWFRRF-VWLOTQADSA-N 425.532 4.409 0 50 IIAA in-vitro O=C(c1cccc(Cl)c1)N1CCC(n2cc(-c3nc(-c4ccccc4)no3)nn2)CC1 169780940 OSUXUHUADPITCT-UHFFFAOYSA-N 434.887 4.126 0 50 IIAA O=C(C[C@H]1OCCc2ccccc21)Nc1cc(Br)cnc1OCC(F)(F)F 170627088 VBULQNWFPMCCEP-OAHLLOKOSA-N 445.235 4.428 0 50 IIAA CN1CCN(Cc2c(Br)cncc2Br)[C@@H](c2ccccc2)C1 252522914 BJTLYXPAVSPBDR-QGZVFWFLSA-N 425.168 4.095 0 50 IIAA CCN(CC)CCN(C(=O)C[C@@H]1OCCc2ccccc21)c1ccc(Br)cn1 328600152 WCBRJMAQKMMJRJ-FQEVSTJZSA-N 446.389 4.223 0 50 IIAA Cc1ccn2c(C(=O)Oc3ccc(Oc4ncc(Br)cn4)cc3)cnc2c1 2325741033 OPYWRQQJYXXPQC-UHFFFAOYSA-N 425.242 4.207 0 50 IIAA Cc1ccc2oc(C(=O)NCC[C@@H](C)N(C)C(=O)c3cnn(C4CCCC4)c3C)cc2n1 2325827994 WAJGNXQSMHVKBZ-MRXNPFEDSA-N 437.544 4.037 0 50 IIAA Cc1occ(C(F)(F)F)c1C(=O)N=[S@]1(=O)CCCN(c2nc3ccccc3o2)CC1 2332238438 WEVPVUXIBXFVQL-PMERELPUSA-N 441.431 4.267 0 50 IIAA O=C(C[C@H]1C(=O)N(Cc2ccccc2)C(=S)N1Cc1ccccc1)Nc1ccccc1 1185484 UGNVLCRLCDBLKF-QFIPXVFZSA-N 429.545 4.213 0 50 IIAA COc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1Cl 1216359 RYMGKCGNJGIQMC-UHFFFAOYSA-N 444.940 4.178 0 50 IIAA O=C(NCCCN1CCN(c2ccccc2)CC1)c1cc2c(s1)-c1ccccc1OC2 8603811 SYFHXKUERBFRAL-UHFFFAOYSA-N 433.577 4.250 0 50 IIAA O=C([C@@H]1CC12CCN(Cc1c[nH]nc1-c1ccccc1)CC2)N1CCc2ccccc2C1 12078445 VSDKONHCUQNIKX-DEOSSOPVSA-N 426.564 4.264 0 50 IIAA CC(C)Oc1cccc(C(=O)[C@@H]2CCCN(C(=O)c3cn(C)c4ccccc4c3=O)C2)c1 12315391 IWOQBQXVKXLLCX-LJQANCHMSA-N 432.520 4.061 0 50 IIAA C[C@@H](COc1ccccc1)N1CCC(CCC(=O)N2CCN(c3ccccc3)CC2)CC1 12434822 JCIKKFZPLOFYEZ-QHCPKHFHSA-N 435.612 4.295 0 50 IIAA O=C1NCCCC[C@@H]1N(Cc1cccc(OC2CCCC2)c1)C(=O)Cc1ccsc1 15006926 JSOSTIYRGVSBRG-QFIPXVFZSA-N 426.582 4.310 0 50 IIAA C[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)c2C(=O)NC2CCCC2)C1 17098103 SOLLDPBTSPAZCM-BMFZPTHFSA-N 432.586 4.375 0 50 IIAA Cc1ccc(Cl)cc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 101319216 WIPIRCTZLBMGKF-BXLRBYEISA-N 434.923 4.005 0 50 IIAA COc1ccc(Br)cc1CN(C)C[C@@H](O)CO[C@H]1CCCc2ccccc21 241965576 UTYSQDNUTFAYOB-KNQAVFIVSA-N 434.374 4.345 0 50 IIAA FC(F)(F)Oc1cc(Br)ccc1NC(=S)NN1CCOc2ccccc21 1772718243 JFINPSWJOVKSPG-UHFFFAOYSA-N 448.264 4.448 0 50 IIAA CCc1c(NC(=O)CCc2ccc(Br)cc2C)c(=O)n(-c2ccccc2)n1C 2325852916 YCUABOAMQXELEA-UHFFFAOYSA-N 442.357 4.381 0 50 IIAA CCOC(=O)c1c(NC(=O)Cc2ccc(OCC)c(OCC)c2)sc(C(C)=O)c1C 720601 SSGOMYVJSUZBDQ-UHFFFAOYSA-N 433.526 4.414 0 50 IIAA CCOc1ccc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccccc2Br)cc1 845581 QPNBSLWAZLNVKS-GOSISDBHSA-N 430.302 4.114 0 50 IIAA Cc1c(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)c(=O)n(-c2ccccc2)n1C 12289139 DAVLFEQLAGILDH-UHFFFAOYSA-N 443.532 4.421 0 50 IIAA COc1cc(CNc2nc(C)c(-c3ccn(C[C@@H]4CCCN(C)C4)n3)s2)cc(OC)c1 14879445 WRGYRFNJOKMCDV-QGZVFWFLSA-N 441.601 4.286 0 50 IIAA CSc1ccc2cc(CNCc3cnn(-c4ccccc4)n3)c(=O)n(CC(C)C)c2c1 14981052 UWSUPTZCEVMMDU-UHFFFAOYSA-N 433.581 4.250 0 50 IIAA O[C@@H](COc1ccc(CN2CCc3sccc3C2)cc1)CN1CCc2ccccc2C1 20535006 CDLSSNUKNTVACC-XMMPIXPASA-N 434.605 4.104 0 50 IIAA CN1CCN(CCCn2c(NC(=O)c3ccc(Cl)c(Cl)c3)nc3ccccc32)CC1 44123854 LPJYMZWTYLVCPW-UHFFFAOYSA-N 446.382 4.233 0 50 IIAA CC(C)C[C@@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2ON1c1ccccc1 137840518 OJTVJQQTIRDHQH-GUDVDZBRSA-N 429.314 4.174 0 50 IIAA CN(C(=O)OC(C)(C)C)[C@]1(c2ccccc2Cl)CCCC[C@H]1NCc1nncn1C 170606814 CBIBEWORTBLNID-GCJKJVERSA-N 433.984 4.263 0 50 IIAA COc1ccc(-c2ccc(C(=O)N3CCC(OC4CCOCC4)CC3)c(F)c2)c(F)c1 170635214 VWKYPZVKPBCOFN-UHFFFAOYSA-N 431.479 4.441 0 50 IIAA CC[C@@H](C)[C@@H](NC(=O)c1cn(CCOC)c(=O)c2ccccc12)c1nc2ccccc2[nH]1 252493894 NGAWRCOVWGZYQG-OPAMFIHVSA-N 432.524 4.041 0 50 IIAA COc1cc2c(cc1OC)-c1[nH]nc(C(=O)N[C@H]3CCCc4c3[nH]c3ccccc43)c1C2 334160875 NZGIJBDSNXQBKL-IBGZPJMESA-N 428.492 4.287 0 50 IIAA COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)OCc2ccccc2)ccc1OCC(C)C 1775975045 CCJDMRCTFYKYKT-JOCHJYFZSA-N 440.565 4.266 0 50 IIAA O=C(CCCc1cn[nH]c1)N1CCCCN2CCCC[C@H]2CCc2cccc(c2)OCC1 1857697760 LODIXEPXOUFTKN-DEOSSOPVSA-N 438.616 4.221 0 50 IIAA O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1cccc2cccnc12 829735 QAYBURRBSWOLAI-UHFFFAOYSA-N 435.480 4.208 0 50 IIAA CCc1ccc2nc(C)cc(C(=O)N3CCC(n4nccc4NC(=O)C4CC4)CC3)c2c1 11934304 DOQLBHMPXHKGFH-UHFFFAOYSA-N 431.540 4.128 0 50 IIAA Cc1cc(C)cc(-n2ncc3c2CCC[C@@H]3NC(=O)c2cccc(N3CCOCC3)c2)c1 11937484 VUTPZVKKLWZNEK-DEOSSOPVSA-N 430.552 4.133 0 50 IIAA CC(C)n1cc(CN(CC2CCN(Cc3ccccc3F)CC2)C[C@@H]2CCCO2)cn1 11999110 DIFHPKFXTWJMOS-DEOSSOPVSA-N 428.596 4.496 0 50 IIAA C[C@@H]1S[C@@]2(C(=O)N(CN3CCCCC3)c3ccccc32)N(c2cccc(Cl)c2)C1=O 12416930 FWCUDIPRIOFEOS-HJPURHCSSA-N 441.984 4.451 0 50 IIAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)CCc2cnccn2)CC1 12447966 BICPSWOPPKBSMG-UHFFFAOYSA-N 443.595 4.054 0 50 IIAA CCCCOC[C@@H]1C[C@@]2(C[C@@](C)(c3csc(Nc4ccc(C)cc4)n3)OC2=O)C(=O)O1 17160375 QYVHMNFSAAPKOQ-PDIWNELESA-N 444.553 4.476 0 50 IIAA biogenic C[C@@H](CNC(=O)c1[nH]nc2c1CCCC2)Oc1cccc(CN(C)Cc2cccs2)c1 20211809 DDLJYZRTKBDLDJ-KRWDZBQOSA-N 438.597 4.179 0 50 IIAA O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)[C@H](c1ccccc1)C1CCCCC1 28818626 RMFOYNMWESQGBZ-AREMUKBSSA-N 433.596 4.486 0 50 IIAA in-vitro Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN(Cc1ccncc1)C[C@@H]1CCC(=O)N1 55253989 HGGOJMBELKVOOC-IBGZPJMESA-N 444.457 4.345 0 50 IIAA COc1ccc(-c2nn3c(N4CCN(Cc5ccccc5)CC4)cc(C)nc3c2C)cc1 96766515 LBAXMNJDOAAXGO-UHFFFAOYSA-N 427.552 4.344 0 50 IIAA O=C(O)c1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2ON1c1ccccc1 136636874 KUSNJMJTTHZZMZ-PWRODBHTSA-N 448.862 4.089 0 50 IIAA O=C(NCC1CCOCC1)[C@@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2 169772734 SSNQZXDJOQXEJQ-DEOSSOPVSA-N 432.564 4.282 0 50 IIAA Cc1c(I)cccc1C(=O)N1CCC(CO)(Cc2ccccc2)CC1 225529727 KVTQNEFAIOEAGA-UHFFFAOYSA-N 449.332 4.057 0 50 IIAA COc1nnc(NCc2cn(Cc3ccccc3)nc2-c2ccc(OC)c(OC)c2)s1 225569274 SNBQFBRKVRVLQJ-UHFFFAOYSA-N 437.525 4.088 0 50 IIAA O=C1NC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1CN1CCC[C@@H]2CCCC[C@H]21 229982069 ZFEWDPAJNNOVCY-BJKOFHAPSA-N 431.580 4.375 0 50 IIAA CC[C@]1(c2ccc(NC(=O)[C@@H]3C[C@H]3c3c(F)cccc3Cl)cc2)CCC(=O)NC1=O 252515047 GJHJNHXEWYFLRL-CKNGIIGNSA-N 428.891 4.306 0 50 IIAA COCCN(Cc1ccc(Br)s1)C(=O)N[C@H](C)CCc1ccc(O)cc1 494563212 NKUPUHHDGDRATH-CQSZACIVSA-N 441.391 4.396 0 50 IIAA Cc1nn(Cc2ccccc2)c2ncc(NC(=O)c3cccnc3N3CCCCC3)cc12 1875255462 HHRPZGCZIXRARJ-UHFFFAOYSA-N 426.524 4.426 0 50 IIAA COc1cc(NC(=O)NCCc2ccc(OC)c3ccccc23)ccc1N1CCOC1=O 1875262551 VFWWSHGULWMQPV-UHFFFAOYSA-N 435.480 4.178 0 50 IIAA O=C1CCc2cc(NCc3nc(Cc4ccc(F)cc4)no3)ccc2N1CC(F)(F)F 1875264305 XJQMAOCVTCRFDS-UHFFFAOYSA-N 434.393 4.253 0 50 IIAA O=C(Nc1cc(Br)c2c(c1)OCCCO2)c1c[nH]ccc1=Nc1ccccc1 2325839890 IBNUIHGGXOQFSP-UHFFFAOYSA-N 440.297 4.423 0 50 IIAA CCc1nc(C(C)C)ccc1C(=O)N=[S@@]1(=O)CCCN(C(=O)c2sccc2C)CC1 2332238354 ODRTYXGQACRJHM-SSEXGKCCSA-N 447.626 4.292 0 50 IIAA CC(C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 677033 GVEOBPHLDJIIAI-UHFFFAOYSA-N 430.570 4.392 0 50 IIAA COc1cc(OC)cc(C(=O)Nc2sc(C(=O)OC(C)C)c(C)c2C(=O)OC(C)C)c1 1200554 UEPHZRIBTNMOOZ-UHFFFAOYSA-N 449.525 4.456 0 50 IIAA Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3nsnc3c2)cc1 2267166 MQMKRQLTIWPEDM-UHFFFAOYSA-N 448.533 4.487 0 50 IIAA in-vitro COC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1 2882906 BAZGEEIWLXTWKB-UHFFFAOYSA-N 444.896 4.180 0 50 IIAA Cc1cc(C)n(-c2cccc(C(=O)N3CCC(n4nccc4NC(=O)CC(C)C)CC3)c2)n1 11958278 OWNXPFFERSMOMT-UHFFFAOYSA-N 448.571 4.148 0 50 IIAA Cc1ccccc1CN1CCC2(CC[C@H](CNC(=O)c3ccc(-n4cccn4)cc3)O2)CC1 12056516 YSYYOVYYDHCKLO-RUZDIDTESA-N 444.579 4.124 0 50 IIAA CCOC(=O)C1(Cc2ccccc2Cl)CCN(S(=O)(=O)c2cc(C)cs2)CC1 12749322 JVVULLDIWFWECK-UHFFFAOYSA-N 442.002 4.287 0 50 IIAA CCCCNCc1cc(Br)c(OCC(=O)NCc2ccccc2)c(OC)c1 13152824 LVPDPXBDHULISK-UHFFFAOYSA-N 435.362 4.043 0 50 IIAA Cc1cccc(CSc2nc3sc(C)c(C)c3c(=O)n2CCCN2CCOCC2)c1 19639135 ROWBFVUPEJOQHU-UHFFFAOYSA-N 443.638 4.398 0 50 IIAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4C[C@@H](OC(C)=O)C[C@@]4(C)C[C@@H](OC(C)=O)[C@@H]32)C1 33469930 COKYYNCXGADZHN-BDAWRBPVSA-N 434.573 4.434 0 50 IIAA Cc1ccccc1[C@H](NC(=O)C(=O)Nc1cc(C(F)(F)F)c[nH]c1=O)[C@@H]1CCC[C@@H](C)C1 229811823 KTTFRASFFDAQLE-ZXYWRSMDSA-N 449.473 4.324 0 50 IIAA CNS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1 911603933 GCIWPTQBYMATMP-UHFFFAOYSA-N 440.912 4.044 0 50 IIAA CN(C1CCCCC1)S(=O)(=O)c1ccc(SC[C@@H](O)CCc2ccccc2)nc1 1875259846 KBGBYJGBHCTHSQ-FQEVSTJZSA-N 434.627 4.121 0 50 IIAA O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)O[C@@H]1CO[C@H](c2ccccc2)C1 1875265168 ZXFGWSQGWKPRIC-ICSRJNTNSA-N 432.501 4.198 0 50 IIAA CN(Cc1ccc(CN(C)[C@H](CO)c2cccc(F)c2)cc1)[C@H](CO)c1cccc(F)c1 2325719109 JQDPMGHNRLCLGV-CLJLJLNGSA-N 440.534 4.296 0 50 IIAA CCN1CC[C@H]2CC[C@@H](C1)N2C(=O)N[C@H]1CCCN(c2ccc(Cl)c(Cl)c2)C1 2325827752 PNQYVKMVWQWFAU-JZXOWHBKSA-N 425.404 4.230 0 50 IIAA COc1ccc([C@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)cc1O 683401 XQCRPNDTKVSZMJ-INIZCTEOSA-N 447.314 4.240 0 50 IIAA C[C@@H](C(=O)Nc1cccc(Br)c1)N1c2cccc3cccc(c23)S1(=O)=O 1078645 KHDVYLLVQCRJEZ-LBPRGKRZSA-N 431.311 4.138 0 50 IIAA CCOc1ccc(N2C=C(C(=O)OC)C(c3ccccc3Cl)C(C(=O)OC)=C2)cc1 1120484 USVFCHXNPMKITB-UHFFFAOYSA-N 427.884 4.456 0 50 IIAA CCOc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C(C)=O)(c5ccccc54)[C@H]3C2=O)cc1 1231794 KWTVZVHIEDZXNN-QDBPJBAASA-N 437.495 4.225 0 50 IIAA biogenic Cc1ccc(N(C[C@@H](O)CN2CCCCC2)S(=O)(=O)c2ccc3ccccc3c2)cc1 8731991 MNXIYACIZQNNIN-DEOSSOPVSA-N 438.593 4.190 0 50 IIAA Cc1cc(C(=O)N2CCC[C@@H](C(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)C2)nn1C 11713344 AFNGIEPWALNCGN-HXUWFJFHSA-N 441.535 4.368 0 50 IIAA CCCO[C@H]1CCCN(C(=O)CCc2nnc(Cc3cccc(C(F)(F)F)c3)o2)C1 11717619 KALXONSSNGUBGY-KRWDZBQOSA-N 425.451 4.029 0 50 IIAA CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1CN[C@H](Cn1ccnc1)C(C)(C)C 11820049 YDZMSTIJFIUXGJ-JOCHJYFZSA-N 444.583 4.008 0 50 IIAA O=C(CSc1ncccn1)N1CCC[C@@H](c2ncncc2-c2ccccc2Cl)C1 11969574 QJPHLVHBGDEQMM-OAHLLOKOSA-N 425.945 4.085 0 50 IIAA Cc1cccc(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@H]5CCCO5)cc4c3)CC2)c1 11999563 GBHFFQZCFUTTQF-HSZRJFAPSA-N 448.563 4.134 0 50 IIAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)[C@@H]1CCCN(C(=O)C2CCOCC2)C1 12111956 UKTVAKVUECMADB-OAQYLSRUSA-N 431.536 4.439 0 50 IIAA Cc1ccccc1CN1CCC(CN(C[C@H]2CCCO2)C(=O)c2cn3ccccc3n2)CC1 12317891 MDOFWCABBWYFEJ-XMMPIXPASA-N 446.595 4.176 0 50 IIAA CCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN(Cc1nccs1)CC2 14743967 KHDAVRIURXTAAI-UHFFFAOYSA-N 434.565 4.115 0 50 IIAA COc1ccc(Br)cc1C(=O)Nc1ccc(-c2nn3c(C)nnc3s2)cc1 16320145 BBEYNSJARJNSNE-UHFFFAOYSA-N 444.314 4.185 0 50 IIAA O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccc2c(c1)OCO2 16400320 DZPDGLZIDQZGMK-UHFFFAOYSA-N 430.869 4.122 0 50 IIAA COC(=O)c1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)ccc1Cl 16426567 GZXFFBDVPYFMED-UHFFFAOYSA-N 444.896 4.180 0 50 IIAA C[C@H]1CN(Cc2ccccc2)C[C@H](C)C1N(C)C(=O)c1cnc2c(F)cc(F)cc2c1O 170600722 DQAUQTUIKBZMFW-HOTGVXAUSA-N 439.506 4.447 0 50 IIAA C[C@H]1CN(c2ccccc2NC(=O)c2coc(CNC(=O)OC(C)(C)C)c2)C[C@@H](C)O1 170602163 KOAFHWVSDKOERW-IYBDPMFKSA-N 429.517 4.170 0 50 IIAA Cc1ccc(-c2csc(NC(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)c2C(=O)NC2CC2)cc1 239203196 RXYYUQRYZDWJPC-ILRDRHFLSA-N 436.533 4.077 0 50 IIAA C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)N[C@H](CC(N)=O)c1cccc(Cl)c1 431683856 CQKFBKPWRGAYQV-YVEFUNNKSA-N 427.854 4.206 0 50 IIAA C[C@@]1(c2ccccc2)C[C@H]1NC(=O)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 743084615 RWVNNNPBXLHIAY-QPPBQGQZSA-N 434.565 4.498 0 50 IIAA CCOc1ccc(OCc2cccc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)c2)cc1 652705 QHYYQTGNPDPITI-NRFANRHFSA-N 440.393 4.085 0 50 IIAA C[C@@H](C(=O)Nc1ccccc1Br)N1c2cccc3cccc(c23)S1(=O)=O 1111024 AIDINPFWWZLQCB-LBPRGKRZSA-N 431.311 4.138 0 50 IIAA COC(=O)c1sc(NC(=O)c2c(-c3ccccc3Cl)noc2C)c(C(=O)OC)c1C 1115190 IJZSJRXHKGJCIK-UHFFFAOYSA-N 448.884 4.499 0 50 IIAA CCOC(=O)Cc1csc(NC(=O)COc2ccc(C(C)C)cc2Br)n1 1141594 MKXVYNXVFXFNGG-UHFFFAOYSA-N 441.347 4.152 0 50 IIAA Cc1ccc(NS(=O)(=O)c2c(C(=O)N3CCC(C)CC3)c(C)n(C)c2C)cc1Cl 8608182 VCPRLUIKDIEVLX-UHFFFAOYSA-N 437.993 4.277 0 50 IIAA CCNC(=O)c1cc(CNCC[C@H](C)c2ccc(C)o2)cc(NC(=O)c2ccccn2)c1 12055536 FIAOBGYMTYPDRO-KRWDZBQOSA-N 434.540 4.268 0 50 IIAA Oc1cccc(CN2CCOc3ccc(C4(O)CCN(c5ccccc5F)CC4)cc3C2)c1 12243422 HFNGHRZDLNPPIB-UHFFFAOYSA-N 448.538 4.414 0 50 IIAA CO[C@H](C(=O)Nc1ccnn1C1CCN(C(=O)c2sccc2C)CC1)c1ccccc1 12373609 HYLBJGLYMLINDZ-FQEVSTJZSA-N 438.553 4.057 0 50 IIAA Cc1ccc(C[C@]2(CCC(=O)N3CCC[C@@H](OCc4ccccc4)C3)CCC(=O)N2)cc1 15008466 BNMCJNZLKHHSDW-SHQCIBLASA-N 434.580 4.174 0 50 IIAA CCOc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(OCC)c1OCC 16676421 CZVUTKIYFBWHEI-UHFFFAOYSA-N 432.948 4.499 0 50 IIAA CC(=O)[C@H](C[C@H](C(C)=O)C(=O)Nc1ccccc1Cl)C(=O)Nc1ccccc1Cl 19891433 WGLGFAXMURDXDQ-GASCZTMLSA-N 435.307 4.371 0 50 IIAA CC[C@@H](C)C(=O)N1CCC([C@@H](Cc2ccccc2F)N(C)Cc2cn(C)nc2C)CC1 23153545 QFQQAQUHTOLAFJ-HOYKHHGWSA-N 428.596 4.195 0 50 IIAA O[C@@H]1C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1 34585484 PDGHLARNGSMEJE-XDZXDJIYSA-N 434.532 4.481 0 50 IIAA in-vitro CCOC(=O)Nc1ccc(Br)cc1NC(=O)CCCc1nc(C2CC2)no1 170591198 NNWXWOHWGQMGCX-UHFFFAOYSA-N 437.294 4.239 0 50 IIAA O=C1CCN(Cc2cn(-c3ccccc3)nc2-c2ccccc2)CCN1Cc1cccnc1 299790617 BOCCDINICSGFQT-UHFFFAOYSA-N 437.547 4.169 0 50 IIAA O=C(NCCOC1CCC1)c1cc(-c2ccncc2)nc2ccc(Br)cc12 742816722 PODOZMKVIWITBP-UHFFFAOYSA-N 426.314 4.358 0 50 IIAA O=C(c1c[nH]c2ccccc12)N1CCC[C@@H](C(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)C1 1875254007 CXAZWCGCKVLOOM-MRXNPFEDSA-N 444.510 4.225 0 50 IIAA C[C@@H](CN(C)[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2)Oc1ccc(Cl)c(Cl)c1 2325853054 BNPLSUARUAWXIQ-STQMWFEESA-N 425.312 4.448 0 50 IIAA COc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1 2886285 DTUIYZZEWQTANO-UHFFFAOYSA-N 430.913 4.079 0 50 IIAA O=C(N[C@@H](NC(=S)Nc1ccccc1O)C(Cl)(Cl)Cl)OCc1ccccc1 3130610 XYDOBODYRMXZKS-CQSZACIVSA-N 448.759 4.301 0 50 IIAA O=C(NCCCc1ccccc1)C1CCN(C(=O)N2CCOc3ccc(Cl)cc32)CC1 8588406 ICWKSLZPTBELFM-UHFFFAOYSA-N 441.959 4.120 0 50 IIAA COc1ccc(CNCc2cccc(C)c2)cc1OC[C@H](O)CN1CCCCCCC1 11816595 RQNSCKFGSKBMFW-XMMPIXPASA-N 426.601 4.299 0 50 IIAA O=C(NCCCn1ccc2ccccc21)[C@H]1CCC(=O)N(CCc2ccc(Cl)cc2)C1 12313960 FDPLHCNFFVCYBQ-NRFANRHFSA-N 437.971 4.282 0 50 IIAA CC(C)Cc1ccc(CN2CCC[C@@H](NC(=O)C3CCN(Cc4ccco4)CC3)C2)cc1 12709362 OASDVEJSQHPPBF-RUZDIDTESA-N 437.628 4.471 0 50 IIAA Cc1cc(C)n(CCNC(=O)COc2ccc(-c3cccs3)cc2CN2CCCC2)n1 14989417 MCYRHNIHRGQZSU-UHFFFAOYSA-N 438.597 4.019 0 50 IIAA Cn1c(CN2CCC[C@H](CCC(=O)NCc3ccc(F)c(F)c3)C2)nc2ccccc21 15073375 FOZYFSRDRWWQFJ-QGZVFWFLSA-N 426.511 4.160 0 50 IIAA CCCCc1nc(CN2CCC(CCC(=O)Nc3ccc(OC)cc3OC)CC2)c[nH]1 55099326 OKMMCHHDFHKZOC-UHFFFAOYSA-N 428.577 4.400 0 50 IIAA Cc1cc(C(F)F)oc1C(=O)N=[S@@](C)(=O)C1CCN(c2ccnc(C(C)C)n2)CC1 2332239126 XUXKMSZCVGEIIP-PMERELPUSA-N 440.516 4.346 0 50 IIAA COc1ccc(NC(=O)CS[C@@H]2CC(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)cc1 1123702 OMIDUKLJYKPMRG-MRXNPFEDSA-N 439.320 4.006 0 50 IIAA CC1=C(C(=O)NCc2ccccc2)[C@H](c2ccccc2OCc2ccccc2)NC(=S)N1 1142114 PZNXRGFXCRDLFB-DEOSSOPVSA-N 443.572 4.375 0 50 IIAA CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)NCc1ccccc1Cl 1148275 UBQJQBHVMWACHM-UHFFFAOYSA-N 428.941 4.236 0 50 IIAA O=C(COc1ccc(Br)cc1)Nc1cccc(I)c1 1215826 GTRKPJDHOPBFJP-UHFFFAOYSA-N 432.055 4.071 0 50 IIAA CCOC(=O)c1c(C(=O)OCC)c2c3ccccc3cnn2c1C(=O)c1ccc(F)cc1 4542514 IVLPXTXJYRIVRW-UHFFFAOYSA-N 434.423 4.211 0 50 IIAA Cc1ccccc1Cc1c(C(=O)N2CCC[C@H](C)C2)c(=O)cc(C)n1Cc1ccccn1 11788456 NINWDAQJUHRUNX-IBGZPJMESA-N 429.564 4.371 0 50 IIAA O=C(NCCn1ccc2ccccc21)c1ccc(-n2cc(NC(=O)c3ccoc3)cn2)cc1 11913186 JKMDOIFCLSLXGO-UHFFFAOYSA-N 439.475 4.102 0 50 IIAA COC(=O)c1ccccc1C(=O)N1CCC[C@H](CCC(=O)Nc2ccc(F)cc2C)C1 11932675 WEAZUXYBEVNMAP-QGZVFWFLSA-N 426.488 4.192 0 50 IIAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)CCn3cnc4ccccc43)C2)c(C)c1 12206266 WVIWPPIVSWGOTF-HXUWFJFHSA-N 448.567 4.401 0 50 IIAA Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@H]1CCCN(C(=O)[C@H]2CCOC2)C1 12279679 OGZLTUCJAATVLL-SFTDATJTSA-N 428.536 4.257 0 50 IIAA O=C(Cc1ccccc1)Nc1ccnn1C1CCN(Cc2cc(O)c3ccccc3n2)CC1 12304618 SDPIMZJXJSQPLB-UHFFFAOYSA-N 441.535 4.155 0 50 IIAA COc1cc(CN2CCc3c(cc(CCc4ccccc4)c(=O)n3CC3CC3)C2)ccc1O 14534950 NEJWBVNQWDPONL-UHFFFAOYSA-N 444.575 4.316 0 50 IIAA CCOc1cc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)ccc1Br 225537837 VMINRQNPFYAXND-UHFFFAOYSA-N 438.387 4.491 0 50 IIAA Cc1nnc(CN2CCN(c3cccc(OCc4ccccc4Cl)c3)CC2)n1C1CC1 225844747 QCRZJSONWIGNDZ-UHFFFAOYSA-N 437.975 4.476 0 50 IIAA CCN(Cc1cccc(-c2ccncc2)c1)C(=O)Nc1ccc(F)cc1CS(C)(=O)=O 470257010 XKQPZHUYAWFZLU-UHFFFAOYSA-N 441.528 4.486 0 50 IIAA CCc1nc2ccccc2n1[C@@H](CC)C(=O)Nc1ccc(NC(=O)COC)c(Cl)c1 952861690 IFVJYHPCWKKQPY-SFHVURJKSA-N 428.920 4.427 0 50 IIAA COc1ccc(-c2ccc(C(=O)N(C)CCc3nc4ccc(Cl)cc4[nH]3)c(O)n2)cc1 1506403354 OAJANPGYXYMIHF-UHFFFAOYSA-N 436.899 4.307 0 50 IIAA CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)cc1 869898 FMKQUOJDCAIQNZ-UHFFFAOYSA-N 430.917 4.043 0 50 IIAA COc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1Cl 1066111 WNVQLLKEYFYBSS-UHFFFAOYSA-N 448.903 4.322 0 50 IIAA CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCCSC2CCCCC2)cc1 2817197 MVXPQAYHGAIRKM-UHFFFAOYSA-N 446.638 4.449 0 50 IIAA COc1ccccc1C(=O)N[C@H](NC(=S)Nc1ccc(C)cc1)C(Cl)(Cl)Cl 3051990 GFLXYIJSPBSULP-MRXNPFEDSA-N 446.787 4.416 0 50 IIAA CN(CC1CCN(CCc2ccc(F)cc2)CC1)C(=O)c1ccc(-c2ncc[nH]2)s1 11664781 OUMARHDPZPISNP-UHFFFAOYSA-N 426.561 4.304 0 50 IIAA O=C(NCCC(c1ccccc1)c1ccccc1)[C@H]1CCC(=O)N(CCc2ccccn2)C1 11937462 HAFZRFLOKBKDGV-DEOSSOPVSA-N 441.575 4.201 0 50 IIAA Cc1cc(C)n(-c2ccc(C(=O)NC[C@H]3Cc4c(F)ccc(-c5ccncc5)c4O3)cc2)n1 11974723 OBUNHAGNESQHHG-OAQYLSRUSA-N 442.494 4.424 0 50 IIAA COc1ccc(/C=C/C(=O)N2CCOc3c(cc(-c4cccc(OC)n4)cc3OC)C2)cc1 12152513 MTUVQNKHANKUFF-FMIVXFBMSA-N 446.503 4.209 0 50 IIAA O=C([C@@H]1Cc2ccccc2O1)N1CCOc2ccc([C@@H](O)CCc3ccccc3)cc2C1 12512747 OTSXWAAFTXHWNO-OZXSUGGESA-N 429.516 4.078 0 50 IIAA COc1ccc(CN2CCC3(CC2)C(=O)N(CC(C)C)C(=O)N3CCc2ccccc2)cc1 14538156 AEIGNGHKSYBTKN-UHFFFAOYSA-N 449.595 4.193 0 50 IIAA CCOC(=O)N1CCN(c2nc3ccc(C)cc3cc2CNCCc2ccccc2)CC1 14993450 IDLBGYYHZBIRGD-UHFFFAOYSA-N 432.568 4.154 0 50 IIAA COCCN(Cc1cc2ccc(F)cc2nc1N1CCCCCC1)C(=O)c1cncs1 15005099 CCXNFJCUQFSMIK-UHFFFAOYSA-N 442.560 4.500 0 50 IIAA CC(C)c1ccc([C@@H](CNC(=O)c2cc(-c3cccs3)on2)N2CCOCC2)cc1 15859657 JRRAPCSTJVDFGI-HXUWFJFHSA-N 425.554 4.330 0 50 IIAA COc1ccccc1N1CCN(CC(=O)N2c3ccccc3CCc3ccccc32)CC1 34849576 QZVYGKMTIGKCBY-UHFFFAOYSA-N 427.548 4.281 0 50 IIAA Clc1nc(N2CCCC2)sc1CN1CCC[C@H](Nc2ccc3c(c2)OCCO3)C1 64151720 KAWQVOOCPSQSFO-INIZCTEOSA-N 434.993 4.244 0 50 IIAA CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccsc3)[C@@H](c3ccc(F)cc3)C2)c1 170612607 DFYXVSWDZURIMQ-HXUWFJFHSA-N 443.525 4.250 0 50 IIAA CC(C)CCOc1ccc(S(=O)(=O)Nc2cc(C[S@@](C)=O)ccc2Cl)cc1 225395800 FICBSQYUKIKLII-AREMUKBSSA-N 429.991 4.444 0 50 IIAA O=C(Oc1cccc2cccnc12)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1 245377522 MAPLVLOABLTMIV-ZNHHMURHSA-N 436.467 4.012 0 50 IIAA COc1cc(C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@@]3(C)C[C@H](O)[C@@H]2C(C)C)cc(OC)c1OC 254485299 PIQUYFLQHCNSEL-YHPRZLSOSA-N 448.556 4.159 0 50 IIAA O=C1[C@@H](NC(=O)C2(c3ccccc3Cl)CCOCC2)CCCN1c1ccccc1Cl 303824237 ANLNTEJUDOVOGH-IBGZPJMESA-N 447.362 4.353 0 50 IIAA C[C@H]1Oc2ccccc2[C@H]1NC(=O)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 808813217 FGTWUAGJPNDVAS-VFNWGFHPSA-N 436.537 4.290 0 50 IIAA CN(C)Cc1ccc([C@H]2CCCN2C(=O)c2ccc3sc4c(c3c2)CCNC4=O)cc1 952989267 RFVBVQNIBZHGIQ-OAQYLSRUSA-N 433.577 4.226 0 50 IIAA NC(=O)[C@@H](Cc1ccccc1)OC(=O)c1ccc(Oc2cccc(Br)c2)cc1 1875343479 KSCLGWCVYSNXOY-HXUWFJFHSA-N 440.293 4.495 0 50 IIAA CCc1ncc(C(=O)N[C@@H](CNC(=O)c2ccc(CC3CC3)s2)C2CCCC2)c(C)n1 2325853410 OTILCYNSNYKANN-FQEVSTJZSA-N 440.613 4.080 0 50 IIAA Cc1cnc(C2(NC(=O)Nc3cccc(-c4cn(Cc5ccccc5)nn4)c3)CCC2)[nH]1 2325854068 NEIYDJXQAGHUQQ-UHFFFAOYSA-N 427.512 4.226 0 50 IIAA O=S(=O)(Oc1ccc(Cl)cc1Cl)c1ccc(I)cc1 2182581 UTFDTTQDZZPGCV-UHFFFAOYSA-N 429.062 4.366 0 50 IIAA CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)CC)cc3Cl)CC2)cc1 4058314 FJLNRDTWGAXPMP-UHFFFAOYSA-N 429.948 4.440 0 50 IIAA COc1cc(OC)c(OC)cc1CN(CC1CCN(C2CCCC2)CC1)C[C@@H]1CCCO1 12201938 LPIRKGZACMTBOC-QHCPKHFHSA-N 446.632 4.348 0 50 IIAA CCc1cccc(C)c1NC(=O)CSc1nc2c(=O)[nH]cnc2n1-c1ccc(C)cc1 12413516 DKRHILRFORRVNP-UHFFFAOYSA-N 433.537 4.019 0 50 IIAA biogenic,in-vitro Cc1cc(C)cc(CN2CCC(Oc3ccc(C(=O)NCCN(C)C)cc3Cl)CC2)c1 14975604 VBCFFJNKDPNDRA-UHFFFAOYSA-N 444.019 4.292 0 50 IIAA Cc1cc(=O)c(C(=O)NCCc2ccccc2F)c(C)n1CCc1c[nH]c2ccccc12 14982983 KPUKBBRUDJYUDC-UHFFFAOYSA-N 431.511 4.301 0 50 IIAA S=c1n(CN2CCOCC2)nc(-c2ccccc2Br)n1-c1ccccc1 15239928 QYFUWWALDIELML-UHFFFAOYSA-N 431.359 4.122 0 50 IIAA CCOc1ccccc1N1CCN(C(=S)Nc2sc(CC)cc2C(=O)OC)CC1 16346011 QYPAZOPOUJCXOL-UHFFFAOYSA-N 433.599 4.015 0 50 IIAA CC[C@]1(C(=O)c2ccc(F)cc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)OC 100117544 BCBIYPMOHATPKE-HBGVWJBISA-N 447.256 4.043 0 50 IIAA CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccsc3)[C@H](c3ccc(F)cc3)C2)c1 170612605 DFYXVSWDZURIMQ-FQEVSTJZSA-N 443.525 4.250 0 50 IIAA CC(C)[C@@H](NC(=O)CCCn1nnc2ccccc2c1=O)c1nc2ccccc2n1C(C)C 252500010 SLVVUWWUKXCBBD-HSZRJFAPSA-N 446.555 4.016 0 50 IIAA Cc1ccc([C@@H](O)c2ccccn2)cc1NS(=O)(=O)c1ccc2c3c(cccc13)C(O)=N2 328595936 KZWOSMWCUCBPSQ-HSZRJFAPSA-N 445.500 4.375 0 50 IIAA CC(C)(NC(=O)Nc1ccc(Cl)c(C(=O)NC2CC2)c1)c1cc(C(F)(F)F)on1 432918458 SIOHOYCDMZYWIL-UHFFFAOYSA-N 430.814 4.296 0 50 IIAA Cc1cc(-c2cc(C(=O)NC[C@H](c3ccccc3)N3CCOCC3)no2)ccc1OC(C)C 1857799624 OUQOGJBGCZDUSE-HSZRJFAPSA-N 449.551 4.241 0 50 IIAA Cc1cccc(-n2nc(C3CCOCC3)nc2CCc2c(C)nc3cc(C)nn3c2C)c1 1875341421 SHXFMMUFXFDIOO-UHFFFAOYSA-N 430.556 4.223 0 50 IIAA C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NC(=O)c1ccc2c(c1)ncn2Cc1ccccc1 2325746645 DZLWUBCVTPTXLX-RXVVDRJESA-N 448.567 4.460 0 50 IIAA CCc1nc(C(C)C)ccc1C(=O)N=[S@]1(=O)CCCN(C(=O)c2sccc2C)CC1 2332238353 ODRTYXGQACRJHM-PMERELPUSA-N 447.626 4.292 0 50 IIAA Cc1ccc(C(=O)N=[S@@]2(=O)CCCN(C(=O)[C@H](C)C(C)(C)C)CC2)c(F)c1Cl 2332239031 ULDRUPBBKRXZDR-HJFSHJIFSA-N 430.973 4.310 0 50 IIAA COc1cccc(CN2CCN(c3noc(-c4ccc(Cl)cc4)c3C(=O)O)CC2)c1 2356150139 NOGJOGDXEDNPBL-UHFFFAOYSA-N 427.888 4.024 0 50 IIAA COc1ccc(OC)c(NC2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c1 939241 AIXZQWQXWYUEKA-UHFFFAOYSA-N 427.671 4.446 0 50 IIAA CCOc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1CC)CCCC3 2399269 LUQOKNVCIZALQH-UHFFFAOYSA-N 443.594 4.486 0 50 IIAA O=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1cccc(OCc2ccccc2)c1 2859637 UJGQWXBKMKBDIL-UHFFFAOYSA-N 430.485 4.499 0 50 IIAA COc1ccc(CNC(=O)c2cc(OC)ccc2OC2CCN(C3CCCC3)CC2)cc1 11699657 LXOCBVYHKJPYQB-UHFFFAOYSA-N 438.568 4.420 0 50 IIAA Cn1c(CNC(=O)c2ccc(-c3ccc(F)cc3)cc2)nnc1SCc1ccccn1 11787465 QVEBNHSGQFJCMF-UHFFFAOYSA-N 433.512 4.239 0 50 IIAA Cc1cnc(-n2ncc(C(=O)N[C@@H](C)CCCC(C)(C)O)c2C)nc1-c1cccs1 12047670 XELKIIBNTBJITB-HNNXBMFYSA-N 427.574 4.067 0 50 IIAA CCN(C[C@H]1CCCN(CCc2cccc(F)c2)C1)C(=O)c1ccc(C(=O)OC)cc1 12092451 KJBRRHNBDKRETL-FQEVSTJZSA-N 426.532 4.029 0 50 IIAA CN1CCC(CC(=O)N(C)CC2CCN(CCc3cccc(C(F)(F)F)c3)CC2)CC1 12578745 UFOZRXGRMMNVLP-UHFFFAOYSA-N 439.566 4.150 0 50 IIAA CCOC(=O)CC[C@@H](C)c1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1 13943012 SJMJOSGSLFDXDX-QGZVFWFLSA-N 428.554 4.136 0 50 IIAA CCc1nn2c(ncc3c(=O)n(-c4ccc5c(c4)OCO5)ccc32)c1-c1ccc(F)cc1 19821377 BPCNZJMPVAFULM-UHFFFAOYSA-N 428.423 4.131 0 50 IIAA CCn1cc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)s2)cn1 20604195 GURWQDISFLIYHY-UHFFFAOYSA-N 440.388 4.118 0 50 IIAA COc1ccc(CCN2CCC[C@@H](CN(C)Cc3sc(N(C)C)nc3Cl)C2)cc1 23339803 KCGOWRRVLRKRQM-SFHVURJKSA-N 437.053 4.258 0 50 IIAA CSc1ncc(CN(CC2CCN(Cc3ccccc3C)CC2)C[C@H]2CCCO2)cn1 55242716 AHYLGJCNLDXCIH-XMMPIXPASA-N 440.657 4.400 0 50 IIAA COc1ccc(-c2nc(-c3nnn4c3CO[C@H](c3ccccc3Cl)C4)no2)cc1F 169781404 GUWKKPLOPACKEW-KRWDZBQOSA-N 427.823 4.068 0 50 IIAA COc1cc(/C=C/C(=O)Nc2nnc(-c3ccccc3Cl)s2)cc2c1OCCO2 170592123 KTCIXXLBJRJQOQ-VOTSOKGWSA-N 429.885 4.290 0 50 IIAA CCCCc1cc(=O)oc2cc(C)cc(O[C@@H](C)C(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)c12 238899590 GTDLOAQTYBOVIN-BZSNNMDCSA-N 443.540 4.219 0 50 IIAA biogenic Cc1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2)cc1Cl 239309611 HTFGYPDVWCBWOI-KLVHLEODSA-N 432.907 4.458 0 50 IIAA Cc1cc2c(C)nc(N3CCC(N4CCC[C@H](OCc5cccnc5)C4)CC3)nc2cc1F 299762316 UBJJUHDMLGTGMS-QFIPXVFZSA-N 449.574 4.431 0 50 IIAA C[C@H]1Oc2ccc(NC(=O)NCc3ccc(Cn4cnc5ccccc54)cc3)cc2NC1=O 490640726 SUYRVBVISCDFCR-MRXNPFEDSA-N 441.491 4.126 0 50 IIAA CC(C)Oc1c(NC(=O)N[C@@H](c2cccc(F)c2F)C(F)(F)F)cccc1C(N)=O 1875264705 LPZDLZGRZAJZKV-INIZCTEOSA-N 431.361 4.276 0 50 IIAA COc1ccc2nc(Cl)ccc2c1S(=O)(=O)NCc1noc(-c2ccccc2)c1C 2325819017 MTRFJRPWMYQEGI-UHFFFAOYSA-N 443.912 4.339 0 50 IIAA CCOC(=O)c1c(NC(=O)c2ccccc2OC)sc(C(=O)NC2CCCC2)c1C 815756 RYMIWNYZMBHTMA-UHFFFAOYSA-N 430.526 4.167 0 50 IIAA O=C(COc1ccc(I)cc1)Nc1cc(Cl)c(O)c(Cl)c1 1064980 ZJNGFJZGVNQRMF-UHFFFAOYSA-N 438.048 4.321 0 50 IIAA COc1ccc(C(=O)NC(=S)Nc2c(C)cccc2C)cc1I 2891015 JRJCAGAHTSEIQM-UHFFFAOYSA-N 440.306 4.043 0 50 IIAA C[C@@H](NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)c1ccccc1 3005332 CBLZXLGEJYMNFT-GOSISDBHSA-N 442.968 4.408 0 50 IIAA O=C(Nc1ccccc1)c1cc(S(=O)(=O)N2CCC(=O)[C@H]3CCCC[C@@H]32)ccc1Cl 8856591 ROOGAUYECSHAAP-PXNSSMCTSA-N 446.956 4.115 0 50 IIAA O=C(NC1CC1)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccc(Cl)cc1 12242402 IZYYAYZZHXATHA-XLIONFOSSA-N 426.973 4.230 0 50 IIAA COc1ccc(CNCc2cc(F)ccc2F)cc1OC[C@H](O)CN1CCCCCCC1 12764269 ORZREBNLGNCKCQ-JOCHJYFZSA-N 448.554 4.269 0 50 IIAA CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN(CC)CC)c1ccccc1[S@@]2=O 13154571 TYCOHDNYAYQQMC-SSEXGKCCSA-N 429.542 4.132 0 50 IIAA Cc1ccc(OCCN(C)C(=O)[C@H]2CC23CCN(Cc2cccc4nccnc24)CC3)cc1 14964213 ZZBSVFZLCBUPFL-HSZRJFAPSA-N 444.579 4.078 0 50 IIAA COc1ccc(-n2cc(CNCCN3CCCCC3=O)c(-c3ccccc3Cl)n2)cc1 39394541 KPKWJOXGFKRITA-UHFFFAOYSA-N 438.959 4.303 0 50 IIAA CN(Cc1ccc(F)c(F)c1)Cc1nnc(SCCCO)n1-c1cccc(Cl)c1 55053851 CWPBTTYTCRJNIP-UHFFFAOYSA-N 438.931 4.305 0 50 IIAA CN1CCN(C(=O)c2c(NC(=O)c3ccco3)sc3c2CC[C@H](C(C)(C)C)C3)CC1 55481637 JCUYMGCXNDCCTK-HNNXBMFYSA-N 429.586 4.132 0 50 IIAA CN1CC[C@H](CNC(=O)c2cc3c(cc2Cl)NC(=O)C3)[C@@H]1c1ccc(Cl)c(F)c1 1336244888 RPEQHEARPABEAZ-ODXCJYRJSA-N 436.314 4.050 0 50 IIAA COc1cc(CNc2nc(-c3cccnc3)nc3c2CCC3)c(Br)cc1O 1458473893 MVBZTSXSPYJFBF-UHFFFAOYSA-N 427.302 4.116 0 50 IIAA Cc1nn(Cc2cccc3ccccc23)c(Cl)c1/C=C/C(=O)N[C@H]1CCc2c[nH]nc2C1 1875261262 YBZDJFPDDBYKMR-SGWGQVFISA-N 445.954 4.456 0 50 IIAA COc1ccc(CN(CCc2ccccn2)CC(=O)N[C@H]2CCC[C@@H](C(F)(F)F)C2)cc1 1875262777 QCOXZVHSTRELLJ-CTNGQTDRSA-N 449.517 4.372 0 50 IIAA CC(=O)c1cccc(NC(=O)[C@@H](NCc2cc3ccccc3n(C)c2=O)c2ccccc2)c1 1875263642 ABGSZIZHSLTUAD-VWLOTQADSA-N 439.515 4.211 0 50 IIAA CCOc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 622292 JEAVIGHKSYSRJG-UHFFFAOYSA-N 442.512 4.367 0 50 IIAA O=C(N[C@@H](Cc1c(F)cc(O)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 2383919 NUUZAOZFLRYEAB-QFIPXVFZSA-N 439.414 4.205 0 50 IIAA CCc1ccc(CN(C(=O)c2oc3ccc(C)cc3c2C)[C@@H]2CCS(=O)(=O)C2)cc1 5012815 SKWVBTKQWSXASU-HXUWFJFHSA-N 425.550 4.442 0 50 IIAA COC(=O)CC[C@H](C)N1CCC(Oc2ccc(C(=O)NC3CCCC3)cc2Cl)CC1 12093278 SCOWBGZVQGOZOG-INIZCTEOSA-N 436.980 4.197 0 50 IIAA O=C(CCC(F)(F)F)N(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CCCO1 12225600 QLUVYDFPVMFDEF-IBGZPJMESA-N 430.486 4.388 0 50 IIAA COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2-n2cccc2)cc1 12371047 GYNCUBDVXXQFGA-UHFFFAOYSA-N 439.928 4.451 0 50 IIAA O=C(CCc1ccccc1)Nc1ccnn1C1CCN(C(=O)NCc2ccccc2)CC1 12456041 GMNWZBNXADPUIQ-UHFFFAOYSA-N 431.540 4.001 0 50 IIAA CC(C)NS(=O)(=O)c1cc(NCC(C)(C)C)cc(C(=O)Nc2ccc3c(c2)COC3)c1 14740361 DRVLOJQURDUNBS-UHFFFAOYSA-N 445.585 4.114 0 50 IIAA O=C(NC1CCCCC1)c1cn(C2CC2)cc(C(=O)N2CCCC[C@H]2c2cccnc2)c1=O 14991320 RMTAUXVCFPUSIQ-QHCPKHFHSA-N 448.567 4.008 0 50 IIAA COC(=O)c1cccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)c2ccoc2C)O3)c1 14994726 SVJNCVVTTJOMPE-GOSISDBHSA-N 425.868 4.429 0 50 IIAA Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NC2CCN(Cc3ccccc3)CC2)o1 15994235 ZJPQGSMOPYDKCM-BWAHOGKJSA-N 443.547 4.140 0 50 IIAA O=C(CSc1nnc(C2CC2)n1C[C@H]1CCCO1)Nc1nc(-c2ccccc2)cs1 19634737 PKSLMGNHPSPMBA-MRXNPFEDSA-N 441.582 4.189 0 50 IIAA Cc1nonc1CN(C)Cc1ccc(OC[C@H]2CCCN(C(=O)c3cccs3)C2)cc1 20998808 IVNLDRFLJVNDRR-IBGZPJMESA-N 440.569 4.003 0 50 IIAA Cc1cccc(N2C(=O)/C(=C\c3cccn3-c3ccc([N+](=O)[O-])cc3)C(O)=NC2=S)c1 33314258 QZGYUPPQYSXENV-UYRXBGFRSA-N 432.461 4.366 0 50 IIAA Cc1ccc2nccc(C(=O)N3CCC[C@H](N4CCN(c5ccc(F)cc5)CC4)C3)c2c1 55166457 XEUPRNFDCHGSDX-QFIPXVFZSA-N 432.543 4.109 0 50 IIAA O=C(c1ccccc1)N1CCCN(c2cc(-c3ccc(Br)cc3)n[nH]2)CC1 169749840 JMIKUAHUHQSLRG-UHFFFAOYSA-N 425.330 4.192 0 50 IIAA O=c1c(Cl)c(NCc2ccncc2C(F)(F)F)cnn1-c1ccc(C(F)(F)F)cn1 225387040 RVKBOAXCXWPDQG-UHFFFAOYSA-N 449.742 4.326 0 50 IIAA COc1cccc2c1CCc1c(C(=O)N[C@@H](c3nc4ccccc4n3C)C(C)C)n[nH]c1-2 248212957 DZQHIZVTZGJGFD-OAQYLSRUSA-N 429.524 4.198 0 50 IIAA Cc1ccc(F)c(-c2noc(C3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)n2)c1 445455659 QDIJELZJWAGQFV-UHFFFAOYSA-N 447.396 4.025 0 50 IIAA Cc1nc2scc(-c3cccs3)c2c(=O)n1CC(=O)OCc1ccc2c[nH]nc2c1 1875263507 GXTAMOYCVWEJCO-UHFFFAOYSA-N 436.518 4.115 0 50 IIAA Cc1noc(C)c1[C@H](C)CC(=O)N=[S@@](C)(=O)C1CCN(c2nc3ccccc3o2)CC1 2332239029 UHDUCOKXHCNYPJ-YSVRNHBLSA-N 444.557 4.220 0 50 IIAA COc1ccc(OC)c(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3C)c3ccccc32)c1 793336 XOAQCBGVNSMZPI-AREMUKBSSA-N 431.488 4.020 0 50 IIAA COC(=O)COc1ccc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)cc1OC 1133562 OKPIEJLNBYWZLC-YVLHZVERSA-N 433.869 4.141 0 50 IIAA COc1cccc(NC(=O)CSc2nnc(COc3ccc4c(c3)CCCC4)o2)c1 1143826 JYJBCYKFBWTYOR-UHFFFAOYSA-N 425.510 4.267 0 50 IIAA CC(=O)c1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 1147214 OVRIIVQIRMZRFN-UHFFFAOYSA-N 436.533 4.340 0 50 IIAA CC(=O)Nc1cccc(Oc2ccc3c(c2)C(=O)N(c2cccc(OC(C)=O)c2)C3=O)c1 1233026 BCRGFCUJTAWAGJ-UHFFFAOYSA-N 430.416 4.163 0 50 IIAA COc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3)nc3ccccc3c2=O)cc1 1474762 MUENMYJYGXDHHA-UHFFFAOYSA-N 431.517 4.434 0 50 IIAA O=C1CCCc2c1cc(C(=O)Nc1ccccc1Br)c(=O)n2-c1ccccc1 2502075 YAGWZEZFDKYWSK-UHFFFAOYSA-N 437.293 4.371 0 50 IIAA CC1CCN(CC(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)CC1 4784693 UVISZRYMJQIEJP-UHFFFAOYSA-N 425.598 4.227 0 50 IIAA CCCCCCn1c(SCc2c(F)cccc2Cl)nc2c1c(=O)n(C)c(=O)n2C 9057726 XWZVMCMJKAVPAU-UHFFFAOYSA-N 438.956 4.099 0 50 IIAA COc1ccccc1CCn1c(C)cc(=O)c(C(=O)N[C@@H](C)c2nc3ccccc3[nH]2)c1C 11789344 CMHSKNYVINJPTK-KRWDZBQOSA-N 444.535 4.084 0 50 IIAA O=C(Nc1ccc(Oc2cccnc2)cc1)[C@H]1CCCCN1Cc1cccc2nonc12 11843850 MYJZBKACISWWAP-JOCHJYFZSA-N 429.480 4.403 0 50 IIAA COc1ccc(OCc2cc(C(=O)N(C)Cc3nc4ccccc4[nH]3)no2)c(Cl)c1 12207861 VBABQDQJVZCDGT-UHFFFAOYSA-N 426.860 4.064 0 50 IIAA CCCOC(=O)[C@H](CC(C)C)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 12319311 ZUFHIOAKUMZURY-BKKLHLQPSA-N 431.532 4.247 0 50 IIAA COc1ccc(C[C@@]2(CCC(=O)N[C@@H](c3ccccc3)c3ccco3)CCC(=O)N2)cc1 14885870 OJBGNHRMUIVAQX-IZZNHLLZSA-N 432.520 4.166 0 50 IIAA COc1cccc(C(=O)N2CCC(n3nccc3NC(=O)Nc3ccccc3OC)CC2)c1 15062573 IXRLBROSMBQPKF-UHFFFAOYSA-N 449.511 4.022 0 50 IIAA Cc1ccc2nc(-c3ccc(N4C(=O)C[C@H](N5C[C@H](C)O[C@H](C)C5)C4=O)cc3)sc2c1 18046148 FARUWAZGYWCGTG-YRNRMSPPSA-N 435.549 4.013 0 50 IIAA O=C(CN1CCN(C/C=C/c2ccccc2)CC1)Nc1ccc(Br)cc1Cl 22752731 KLHVKNGMSFPZIJ-QPJJXVBHSA-N 448.792 4.372 0 50 IIAA C[C@H]1Cc2cccc3c(=O)c(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)cn1c23 33089155 XEGCNCWZISJPAT-HNNXBMFYSA-N 441.453 4.100 0 50 IIAA COc1ccc(Cl)cc1NC(=O)c1nnn(Cc2ccccc2F)c1-c1ccncc1 206643468 QVJYJEZKOIRYFV-UHFFFAOYSA-N 437.862 4.442 0 50 IIAA O=C(c1cn[nH]c1)N1CCC(n2c([C@H]3CCCO3)nc3cc(C(F)(F)F)ccc32)CC1 299768129 GJWCLSPKRBBYQG-GOSISDBHSA-N 433.434 4.107 0 50 IIAA C[C@@H](NC[C@H](CO)Cc1cccc(Br)c1)c1ccc(-n2cncn2)cc1Cl 429418988 RWGYCFLAVRVABH-GDBMZVCRSA-N 449.780 4.185 0 50 IIAA C[C@H](O)CCN(Cc1nc(Nc2ccc(F)cc2)[nH]c(=N)n1)[C@H](C)c1ccccc1Cl 1875334738 BKICMYXSIKMLKI-LSDHHAIUSA-N 444.942 4.154 0 50 IIAA O=C(NCc1cc(Br)c[nH]1)Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1 2325745574 RJPURKJETOKIFV-UHFFFAOYSA-N 448.708 4.400 0 50 IIAA COc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccco2)N3)c(OC)c1 865847 MYWNFNJOGDIANC-DYVFJYSZSA-N 436.390 4.406 0 50 IIAA CN1CCC(N(C)C(=O)CC[C@@H]2CCCN(Cc3nc(-c4ccccc4)cs3)C2)CC1 11717140 WVIIMWNPIKIHCX-FQEVSTJZSA-N 440.657 4.355 0 50 IIAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(C(=O)c2cc(C3CC3)n[nH]2)C1 11820429 VCAFVNINAVEQQW-AWEZNQCLSA-N 430.936 4.220 0 50 IIAA COCCCC1CCN(Cc2ccc(OC[C@@H](O)CN(C)Cc3ccccc3)cc2)CC1 12299242 MJSGRPGGLKXVSE-SANMLTNESA-N 440.628 4.197 0 50 IIAA CC(C)S(=O)(=O)c1ncc(CN2CC[C@@H]3CCCC[C@H]3C2)n1Cc1ccccc1F 12317530 DHPWYJDSRLQHQK-OALUTQOASA-N 433.593 4.265 0 50 IIAA O=C(NCCc1ccccc1Cl)[C@H]1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1 12709866 FBPQELGZQDQSII-KRWDZBQOSA-N 438.877 4.456 0 50 IIAA O=C(NCc1ccccc1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Cl 15768025 CVVPFXSKJGVYHE-UDWIEESQSA-N 434.879 4.156 0 50 IIAA Cc1ccc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3ccc(F)cc3)n2)cc1NC(=O)C(C)C 16651450 ISYQCIIVSAHNCI-INIZCTEOSA-N 436.487 4.152 0 50 IIAA COc1ccccc1-c1cc(C(F)(F)F)c2c(=O)[nH]c(=S)n(C[C@H]3CCCO3)c2n1 20603406 GGWUKGKBSAGKKR-LLVKDONJSA-N 437.443 4.327 0 50 IIAA Cc1cccc(CN2CCN(Cc3ccc(-c4ccccc4Cl)o3)C[C@@H]2CCO)n1 23373443 PXTTTZWVOFBNBM-FQEVSTJZSA-N 425.960 4.372 0 50 IIAA COc1cccc(-c2cn3c(C(=O)N4CCCC[C@@H]4CCn4ccnc4)csc3n2)c1 39537853 LDCLAMYKJNGFCZ-GOSISDBHSA-N 435.553 4.353 0 50 IIAA CC(C)c1cc(C(=O)NC[C@]2(O)CCC[C@@H](C(F)(F)F)C2)c2cnn(C(C)C)c2n1 170602568 OIISSOBPMDPQCF-VLIAUNLRSA-N 426.483 4.349 0 50 IIAA Cc1c(Cl)cccc1NC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 245255852 LXTFVQUUZFUHJM-NSZLKXBBSA-N 432.907 4.458 0 50 IIAA CC(=O)N1CC2=C(C1=O)[C@H](c1ccc3c(c1)OCCO3)c1cn(C(C)C)c3cccc(c13)N2 263586607 WCXFKGDURMAUPL-HSZRJFAPSA-N 443.503 4.194 0 50 IIAA biogenic CN(C(=O)[C@@H]1CC(=O)c2ccccc21)c1cccc(NC(=O)[C@H]2CC(=O)c3ccccc32)c1 475243111 DMYITYDMIUHSIY-XZOQPEGZSA-N 438.483 4.328 0 50 IIAA Cn1cc([C@@H](NC(=O)CN(C(=O)c2ccccc2)c2ccccc2)c2ccc(F)cc2)cn1 1459201902 HVBIIFDJIKZWAL-VWLOTQADSA-N 442.494 4.112 0 50 IIAA CCn1nc(C(=O)Nc2nc3ccccc3n2Cc2ccccc2C)c2ccccc2c1=O 1875256009 KINUUAUXYOAGLJ-UHFFFAOYSA-N 437.503 4.375 0 50 IIAA COc1ccc(C(=O)Nc2sc(-c3ccccc3)cc2C(N)=O)cc1-c1ccnn1C 2325719919 JHBZZMRIWGJPGH-UHFFFAOYSA-N 432.505 4.175 0 50 IIAA O=C(c1cccc(-c2ccc3[nH]c(O)c(-c4cccs4)c(=O)c3c2)c1)N1CCOCC1 2356163719 OOBDVFCMQBHRNJ-UHFFFAOYSA-N 432.501 4.102 0 50 IIAA O=C(Cn1cnc2ccc(Br)cc2c1=O)Nc1ccc(Cl)c(Cl)c1 630044 CETQSNDMVCSANT-UHFFFAOYSA-N 427.085 4.105 0 50 IIAA CSc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCC2)c2ccc(C)cc2)cc1 835423 WWKOGWMJPXDFKF-UHFFFAOYSA-N 432.611 4.361 0 50 IIAA CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c(Cl)c2)c1 2984166 JOCMDTAFIRWBNS-UHFFFAOYSA-N 447.988 4.482 0 50 IIAA CCOC(=O)[C@@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cc(C(F)(F)F)n[nH]2)C1 11935290 DBHOZLMNCFYMJI-LJQANCHMSA-N 443.853 4.110 0 50 IIAA O=C(CCC1CCN(c2ncccc2Cl)CC1)N[C@H]1CCN(Cc2ccccc2)C1 12056528 BFLXJOWMIUWVGI-NRFANRHFSA-N 426.992 4.122 0 50 IIAA O=C1C[C@@H](N(CCc2ccccc2)C(=S)Nc2ccccc2)C(=O)N1c1ccc(F)cc1 13687749 OQMKYCVZLQMPDU-JOCHJYFZSA-N 447.535 4.399 0 50 IIAA Cc1ccccc1CN1CCC([C@@H](Cc2ccccc2)N(C)C(=O)c2ccn(C)n2)CC1 14888220 SYARMPGEHGXVIQ-AREMUKBSSA-N 430.596 4.324 0 50 IIAA O=C(CCCCc1ccccc1)Nc1ccc(N2CCC(NCCn3cccn3)CC2)cc1 15072180 OPMGPWRMSDRSMR-UHFFFAOYSA-N 445.611 4.493 0 50 IIAA CC1=C(C)C[C@@H](C(=O)Nc2sc3c(c2C(=O)NC2CCCC2)CCC3)[C@H](C(=O)O)C1 17097122 BCBBDAMMUJMBBE-IAGOWNOFSA-N 430.570 4.295 0 50 IIAA Brc1cnn(Cc2cnc(NCc3cccc(Cn4cccn4)c3)s2)c1 170601994 AUUDGEGLDVGPDB-UHFFFAOYSA-N 429.347 4.007 0 50 IIAA COc1ccc(NC(=O)Cn2c3c(sc2=O)C(C)(C)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2S3)cc1 238901683 MDFLHGSYZWWYAM-UHIXZJCNSA-N 430.595 4.355 0 50 IIAA CCN(CC)C(=O)c1sc(NC(=S)N[C@@H]2CCC[C@@H](C)[C@H]2C)c(C(=O)OC)c1C 239287409 CSJUBGQADWBIBN-UMVBOHGHSA-N 439.647 4.436 0 50 IIAA C[C@@]1(c2ccc(Br)cc2)N=C(SCc2cnn(-c3ccccc3)c2)NC1=O 253400955 GCKXVRUUZOXXLK-FQEVSTJZSA-N 441.354 4.269 0 50 IIAA O=C([C@H](c1ccc(F)cc1)N1CCCCC1)N1CCC(c2nnc3n2CCCCC3)CC1 826583376 UTPJRCHNULAXDU-QHCPKHFHSA-N 439.579 4.077 0 50 IIAA O=C1Nc2ccccc2[C@H]1C1CCN(C(=O)C2CCN(c3nc4ccccc4o3)CC2)CC1 1338310174 JYUMDABFOIXHOP-HSZRJFAPSA-N 444.535 4.019 0 50 IIAA COc1ccc(CNS(=O)(=O)c2cc(Cl)c(Br)cc2Cl)cc1 1775967705 ZHNNWGMNULLXCY-UHFFFAOYSA-N 425.131 4.243 0 50 IIAA CCOc1cc(C(=O)OC)ccc1NC(=O)N[C@@H](C)c1nnc(-c2ccccc2F)s1 1875337187 PVTILLBCQHJLTL-LBPRGKRZSA-N 444.488 4.412 0 50 IIAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OCC(=O)N[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21 2325739215 UPHBTCQDRGASHN-OPNNQBFTSA-N 427.994 4.152 0 50 IIAA Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4c(C)nn(C)c4C)c3N2)cc1 884608 YVRVWQWDVHYAEL-MOPGFXCFSA-N 446.477 4.132 0 50 IIAA Cc1ccc(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 1198890 SXIUJSXUFCRJPW-UHFFFAOYSA-N 446.931 4.299 0 50 IIAA CCOC(=O)c1c(NC(=O)/C=C/c2ccc(OC)c(OC)c2)sc2c1CC(C)(C)OC2 1212209 CFUGOYHGKHEJBJ-CSKARUKUSA-N 445.537 4.445 0 50 IIAA C[C@H]1C[C@@H](N(C(=O)CN2C(=O)c3ccccc3C2=O)c2ccccc2)c2ccccc2N1 2278808 HGVQCFIVBPDTEZ-GAJHUEQPSA-N 425.488 4.261 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccccc2)c2cccc(C)c2C)cc1 2812895 XQJFUYLSBWXETD-UHFFFAOYSA-N 436.577 4.166 0 50 IIAA O=C(NC(=S)Nc1ccc(I)cc1Cl)c1cccc(F)c1 2978479 ADINVIRBHQNNCE-UHFFFAOYSA-N 434.661 4.211 0 50 IIAA CS(=O)(=O)N(CC(=O)NCCSc1ccc(Cl)cc1)c1cccc2ccccc12 2991075 PPWFLSNMNNBMGY-UHFFFAOYSA-N 448.997 4.168 0 50 IIAA COc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)c1 3491011 DTSBVORNPHDLDW-UHFFFAOYSA-N 431.517 4.184 0 50 IIAA COc1cc(CNCCc2ccccc2)ccc1OC[C@H](O)CN1CCCCCCC1 11769160 YVEPAOFAXQBAKQ-XMMPIXPASA-N 426.601 4.033 0 50 IIAA COc1ccc(C[C@]2(CCC(=O)NCc3ccc(C(F)(F)F)cc3)CCC(=O)N2)cc1 12278615 WHPZSAMECDJBQW-QFIPXVFZSA-N 434.458 4.002 0 50 IIAA CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(OCC)c2)CC1 12507541 GLWDHFPSJNICSX-UHFFFAOYSA-N 427.541 4.405 0 50 IIAA CC(C)CC[C@]1(C2CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)NC(=O)NC1=O 14879314 IWPPPKXJWASZFG-HHHXNRCGSA-N 449.595 4.492 0 50 IIAA CCOC(=O)C[C@@H]1CCCCN1C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1 15064803 BAJZYLWYFFVFIK-HNNXBMFYSA-N 440.418 4.220 0 50 IIAA O=C(O)[C@H]1C2CCC(CC2)[C@H]1C(=O)Nc1sc2c(c1C(=O)N1CCCCC1)CCCC2 19641713 NKEOQCWUXVQESO-FUICEZJUSA-N 444.597 4.329 0 50 IIAA Cc1c(C(=O)N2CCN(C)CC2)sc2ncnc(NCc3cc4ccccc4s3)c12 19739613 UJNSROHTJCLWQI-UHFFFAOYSA-N 437.594 4.214 0 50 IIAA CC1=C(C(N)=O)[C@@H](c2cccc(F)c2)n2nc(SCc3ccccc3Cl)nc2N1 97939581 JUOBFYPUWUBASU-QGZVFWFLSA-N 429.908 4.137 0 50 IIAA O=C(OCc1ccc(Br)cc1)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 100346926 GWDLNWLYRGHGEZ-KDURUIRLSA-N 440.293 4.262 0 50 IIAA CCc1c(C)sc(NC(=O)[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)O)c1C(=O)NC1CCCC1 239433160 XHKGMHADQPRWBR-LBTBCDHLSA-N 430.570 4.143 0 50 IIAA COc1ccc(Br)c(NC(=O)NC[C@H](NCc2ccccc2)C(F)(F)F)c1 253424438 GADWWFWJLIFKEZ-INIZCTEOSA-N 446.267 4.300 0 50 IIAA CC(C)Oc1ccc(NC(=O)c2cccc(NC(=O)c3ccc(F)cc3)c2)cc1C(N)=O 253431258 QWFVOOSPKLKOLK-UHFFFAOYSA-N 435.455 4.216 0 50 IIAA C[C@@H]1Oc2ccc(NC(=O)NCc3ccc(Cn4cnc5ccccc54)cc3)cc2NC1=O 490640723 SUYRVBVISCDFCR-INIZCTEOSA-N 441.491 4.126 0 50 IIAA Cn1nccc1C1=C[C@H]2CC[C@@H](C1)N2C(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 801777061 QWCUCCOHRMWFPY-OTNCWRBYSA-N 439.515 4.335 0 50 IIAA Cc1c(Cl)ccc2c(C(=O)N(C)[C@H]3C[C@H]4CNC(=O)C[C@H]4C3)cc(-c3ccco3)nc12 1704299944 VWPCAGRSVWXYMB-OWCLPIDISA-N 437.927 4.443 0 50 IIAA O=C1C[C@H](c2cccc(NC(=O)NC3CC(c4ccc(OC(F)(F)F)cc4)C3)c2)CN1 1875264224 CLNNTTMLBUAEET-PQUAAJSLSA-N 433.430 4.256 0 50 IIAA COc1cc([C@@H](C)CC(=O)N[C@@H](C(=O)O)c2csc(Br)c2)ccc1C 2325877075 IKCQSVMJZFTXKZ-APPDUMDISA-N 426.332 4.263 0 50 IIAA CCOC(=O)c1c(NC(=O)[C@H]2C[C@H]2c2ccc(C(C)(C)C)cc2)sc(C(N)=O)c1C 695958 DNAPGNWGOOJPFW-HOTGVXAUSA-N 428.554 4.372 0 50 IIAA Cc1cc(C)n(-c2nc(Nc3ccc(OC(F)(F)F)cc3)nc(OCC(F)(F)F)n2)n1 718749 XUBZYTWPIVXPLZ-UHFFFAOYSA-N 448.327 4.257 0 50 IIAA CN(C)c1ccc(NC(=O)c2cc3c(n(-c4ccccc4)c2=O)CC(C)(C)CC3=O)cc1 809734 DVPCODUUOFZFQE-UHFFFAOYSA-N 429.520 4.311 0 50 IIAA CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccccc2OCc2ccccc2)NC(=S)N1 956734 RKLSBSAPWHQOEQ-QFIPXVFZSA-N 430.533 4.092 0 50 IIAA COc1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 1061884 DJXYFNIGOZMSEG-CYBMUJFWSA-N 443.352 4.041 0 50 IIAA COc1ccc([C@H]2OC(=O)N(Cc3cccc(OC)c3)[C@@]2(O)c2ccc(OC)cc2)cc1 1422856 ATSHULCUNFIMPK-ILBGXUMGSA-N 435.476 4.251 0 50 IIAA CCCC(=O)N1CCN(c2ccc(NC(=O)c3cccc(OCC)c3)cc2Cl)CC1 9355143 JDHGQPPNFTUVAH-UHFFFAOYSA-N 429.948 4.440 0 50 IIAA Cc1ccc(C[C@@H](C)N2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)cc1 11843645 LLKLXMKLGQCVCH-LJQANCHMSA-N 446.551 4.441 0 50 IIAA O=C(NCc1nc2ccccc2[nH]1)c1ccc(-c2ccsc2)nc1N1CCSCC1 20786104 KLYWRLVTPVVFCU-UHFFFAOYSA-N 435.578 4.170 0 50 IIAA CC(=O)Nc1cccc2c1ccn2CC(=O)N[C@@H](c1ccccc1)c1nc2ccccc2[nH]1 253413676 VKFUFJZGRPMDGJ-VWLOTQADSA-N 437.503 4.382 0 50 IIAA O=C(Nc1nnc(SCc2cccs2)s1)[C@@H]1CC(=O)N(c2ccccc2F)C1 498830928 NNPZHFIRDVGXPE-LLVKDONJSA-N 434.543 4.023 0 50 IIAA O=C(CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)NCc1ccco1 1199287 YMXOUYXVSWLPCY-UHFFFAOYSA-N 449.513 4.098 0 50 IIAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)Nc1nccs1 2701360 KLKMHJBRCYSALB-UHFFFAOYSA-N 440.575 4.123 0 50 IIAA C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1 2855882 FXHJPNNNTWYDCZ-OAHLLOKOSA-N 430.913 4.438 0 50 IIAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)c2ccc(F)cc2)cc1 2879757 XSCYKSUBYPSJLO-UHFFFAOYSA-N 446.475 4.198 0 50 IIAA O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccco3)[C@H]2C(=O)N1c1ccc(Br)cc1 9594520 MZONRPRPYPAYIM-GUDVDZBRSA-N 439.265 4.093 0 50 IIAA Cc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)cc1 11909666 NILYSIPVGSVCPL-QHCPKHFHSA-N 448.563 4.134 0 50 IIAA Cc1ccc(NC(=O)Cn2c(=O)cc(C(=O)NCc3ccccc3)c3ccccc32)cc1C 12462253 VLOAYTBAJBKXQD-UHFFFAOYSA-N 439.515 4.187 0 50 IIAA biogenic,in-vitro CC(C)(O)CCc1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3 13125764 AFOKZNPZDXHDHD-UHFFFAOYSA-N 438.476 4.465 0 50 IIAA endogenous,in-man COc1cccc(-c2cc(CC3(O)CCN(Cc4cccc5cccnc45)CC3)on2)c1 14978685 GKJMKWUIBFLZBR-UHFFFAOYSA-N 429.520 4.468 0 50 IIAA CC1CCN(C[C@@H]2CCCN(C(=O)c3cccc(-c4noc(C(F)(F)F)n4)c3)C2)CC1 242001093 VCXWAGJDHWAJAF-INIZCTEOSA-N 436.478 4.340 0 50 IIAA Cc1cc(-c2ccnc(-n3ncc(C(=O)NCCc4ccncc4)c3C3CC3)n2)c(C)s1 299778323 HAGWBQJASCSKJZ-UHFFFAOYSA-N 444.564 4.253 0 50 IIAA Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CCCC2(CCN(C)CC2)C1 799027561 MZOATUNSANYRMT-UHFFFAOYSA-N 429.561 4.396 0 50 IIAA Cc1ccc(NC2(C(=O)NC[C@H](c3ccccn3)N3CCOCC3)CCCCC2)cc1C 827661288 OEVWPOFIIFUNSH-XMMPIXPASA-N 436.600 4.003 0 50 IIAA COc1ccc(-c2oc3cc4c(cc3c2CC(=O)NCCc2ccccn2)OCO4)cc1 1857526281 SCGJZXCHITXLHF-UHFFFAOYSA-N 430.460 4.134 0 50 IIAA CC(C)(C)C1=NO[C@@H](C(=O)Nc2cccc(N3CCN(CCc4ccccc4)CC3)c2)C1 1875317449 XTSUZWXTNLJCEH-HSZRJFAPSA-N 434.584 4.181 0 50 IIAA COc1ccc(C(=O)N2CCC[C@@H](NC(=O)[C@@H](OCC(C)C)C(C)C)C2)c(C(F)F)c1 2325827361 DDLPHJIOIYTWJA-UZLBHIALSA-N 440.531 4.051 0 50 IIAA CCCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1 643611 ZZGJVJPMMYFKEX-UHFFFAOYSA-N 443.525 4.062 0 50 IIAA Cc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)c(C)c1 646160 IZRHWUMULNLSRG-HSZRJFAPSA-N 438.524 4.197 0 50 IIAA C[C@@H](NC(=O)c1cc(-c2ccncc2)nc2ccc(Br)cc12)[C@H]1CCCO1 1073672 RVKCASTZCLJKJP-ZUOKHONESA-N 426.314 4.357 0 50 IIAA CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1cccnc1 2522903 CUQXUAFUTZZQRF-UHFFFAOYSA-N 432.347 4.162 0 50 IIAA COc1c(S(=O)(=O)N2CCN(c3cccc(Cl)c3C)CC2)ccc(Cl)c1Cl 2858312 ZHSIVSRSKNMGMF-UHFFFAOYSA-N 449.787 4.475 0 50 IIAA Cc1cc(C)c(C(=O)N2CCC[C@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)o1 11664969 OYIOYVUGXDBQKP-FQEVSTJZSA-N 435.490 4.342 0 50 IIAA O=C(NC[C@H]1CCCN(Cc2cc3c(cc2Cl)OCO3)C1)c1cc2ccccc2[nH]1 12049236 AKJSMCRPERXENG-OAHLLOKOSA-N 425.916 4.192 0 50 IIAA Cc1noc(C)c1CC(=O)NC[C@@H]1Cc2cc(-c3cnc4ccccc4c3)cc(F)c2O1 12128314 AXCOQUPLMPNCJR-FQEVSTJZSA-N 431.467 4.308 0 50 IIAA CCC(=O)N[C@@H](c1nnc2n1CCN(Cc1ccc3c(c1)Cc1ccccc1-3)CC2)C(C)C 12191725 KGTKFPUYCPUGDT-AREMUKBSSA-N 443.595 4.131 0 50 IIAA Cc1cccc(C)c1OCc1cc(C(=O)N2CCCN(Cc3ccccc3F)CC2)no1 12613350 WDCGIGCGNGMEGS-UHFFFAOYSA-N 437.515 4.358 0 50 IIAA Cc1nn(C)c(C)c1CN(C)C(=O)c1cnn2c1N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F 13124026 MAZBGIXMIDUEJD-RTBURBONSA-N 446.477 4.166 0 50 IIAA O=C(c1ccn(COc2cccc(Cl)c2)n1)N1CCN(Cc2ccc(Cl)cc2)CC1 19642857 PMXIEVCLWNQYNZ-UHFFFAOYSA-N 445.350 4.184 0 50 IIAA COc1cccc(CN2CCN(C(=O)c3cccc(-c4ccccc4F)c3)CCC2=O)c1 19839900 VWJHUFDCLNZGMT-UHFFFAOYSA-N 432.495 4.376 0 50 IIAA CCOc1ccc2nc(SCC(=O)N3CCN(Cc4ccccc4)CC3)sc2c1 19899303 DLRSDQRMOXBEJA-UHFFFAOYSA-N 427.595 4.132 0 50 IIAA CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3cccc(F)c3)[C@H](c3ccsc3)C2)cc1 170618391 MYMCKNLCMRJSKR-FQEVSTJZSA-N 443.525 4.250 0 50 IIAA CC(=O)Nc1cccc2c1ccn2CC(=O)N1CCCC[C@@H]1c1nc2ccccc2n1C 263587314 FKRDNNNDHSOARX-HSZRJFAPSA-N 429.524 4.240 0 50 IIAA Cc1sc([C@H](C)Nc2cc(N3CCN(C)C(=O)C3)ncn2)nc1-c1ccc(Cl)cc1 302869577 ARKCGQHXXJFDRP-ZDUSSCGKSA-N 442.976 4.013 0 50 IIAA CN1C(=O)CC[C@@H](C(=O)NCc2c(F)c(F)cc(F)c2F)[C@H]1c1cccc(Cl)c1 2325738335 BVPNZJZGHJZGDF-CWTRNNRKSA-N 428.813 4.122 0 50 IIAA C[C@@H](C(=O)N1CC(C)(c2ccccc2F)C1)[C@@H](C)C(=O)N1CC(C)(c2ccccc2F)C1 2325744885 ZMJIFVSEVBXUDV-QZTJIDSGSA-N 440.534 4.137 0 50 IIAA Cc1ccc([C@H](C)C(=O)N2CCC([S@](C)(=O)=NC(=O)[C@@H]3CCC(F)(F)C3)CC2)cc1 2332238603 FEPCRDMURBAMIC-UGIZYKNOSA-N 440.556 4.149 0 50 IIAA O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1ccc2c(c1)OCCO2 780130 OURFSCALLMCRKW-VWLOTQADSA-N 449.890 4.119 0 50 IIAA Cc1ccccc1NC(=S)NC(=O)c1ccc(Cn2cc(Br)cn2)cc1 1003228 SWNJAUPIDAYKQB-UHFFFAOYSA-N 429.343 4.129 0 50 IIAA Cc1noc(C)c1C(=O)N1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1 1055550 LJUVZEBMTSNHOT-UHFFFAOYSA-N 438.336 4.411 0 50 IIAA O=C(Nc1ccc2oc(=O)ccc2c1)c1cc(I)ccc1Cl 1122976 GRBXZTWGWKMIAW-UHFFFAOYSA-N 425.609 4.303 0 50 IIAA COc1ccccc1NC(=O)[C@@H](NC(=O)c1ccccc1NC(=O)c1ccccc1)C(C)C 1178052 YIAJLKOWFCTZOS-QHCPKHFHSA-N 445.519 4.341 0 50 IIAA CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1 2840511 DBYRVQRAKUJDFI-UHFFFAOYSA-N 439.566 4.238 0 50 IIAA COc1cccc(NC(=O)CCC2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1 11816491 LFEQZLCLKDKQCT-SAPNQHFASA-N 428.554 4.127 0 50 IIAA Cc1cc(=O)c(C(=O)NCc2ccccc2)c(CCc2ccccc2)n1Cc1ccccn1 12056249 ZTGXFPQBWBXANP-UHFFFAOYSA-N 437.543 4.315 0 50 IIAA CC(=O)c1ccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)c2cc(C)n(C)n2)O3)s1 12150100 WHHDXYSINBLKCK-OAHLLOKOSA-N 429.929 4.047 0 50 IIAA CC[C@H](C)n1cc(C(=O)NCCC2=CCCCC2)c(=O)c(C(=O)N2CCCCCC2)c1 12456965 XWLJCLJKLMRCJI-IBGZPJMESA-N 427.589 4.456 0 50 IIAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)[C@H]2CCCCCN2C)C3)s1 15001983 SIYDXNJPITUCCD-PKOBYXMFSA-N 430.545 4.051 0 50 IIAA CC1=C(C)C[C@@H](C(=O)Nc2sc3c(c2C(=O)NC2CCCC2)CCC3)[C@@H](C(=O)O)C1 17097120 BCBBDAMMUJMBBE-SJORKVTESA-N 430.570 4.295 0 50 IIAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CCC(=O)O)c2C(=O)NCc2ccco2)C1 17098014 PQHYNLWILRRVJG-CYBMUJFWSA-N 432.542 4.225 0 50 IIAA CCOc1cc(-c2noc(-c3nnn4c3CO[C@H](c3ccc(C)cc3C)C4)n2)ccc1OC 169769958 PXYHJWFLOMOCOR-NRFANRHFSA-N 447.495 4.291 0 50 IIAA CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)c1 221949304 ZYWUURDMVVCBPO-GVWLRFCXSA-N 448.357 4.493 0 50 IIAA CCc1c(C)sc(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)c1C(=O)NCc1ccccc1 239403019 RJYOJYCBZCJYTK-PBWTXFEYSA-N 438.549 4.010 0 50 IIAA COc1ccc(OC)c([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(C)cc2)c1 245311006 LETHRQGOKYTXCQ-DFCKQENNSA-N 438.568 4.319 0 50 IIAA CC1(C)[C@H](O)CCN1C(=O)c1nc(-c2cccs2)n(-c2cccc(C(F)(F)F)c2)n1 462921054 CRRGBYFAAQJQEO-OAHLLOKOSA-N 436.459 4.000 0 50 IIAA O=C(c1cc(-c2ccc3c(c2)CCO3)no1)N1CCC[C@H]1c1n[nH]c(-c2ccccc2)n1 497064891 KJLSXWNMJMBRAQ-IBGZPJMESA-N 427.464 4.039 0 50 IIAA O=S(=O)(c1ccc(Cl)cc1)c1nc(S(=O)(=O)c2ccccc2)c(Cl)s1 1857800081 GWRFSYRRRIZEDW-UHFFFAOYSA-N 434.347 4.116 0 50 IIAA CCOC(=O)c1ccc(N2C(=O)[C@H](Oc3ccccc3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1 717388 MIAWUMQLBYYOFV-XZOQPEGZSA-N 445.471 4.185 0 50 IIAA Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4c(C)nn(C)c4C)c3N2)cc1 884611 YVRVWQWDVHYAEL-RTBURBONSA-N 446.477 4.132 0 50 IIAA Cc1ccccc1CN(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccc(Cl)cc1 2836807 WJTQPQJMJPOLIV-UHFFFAOYSA-N 434.989 4.242 0 50 IIAA Cc1cc(C(=O)Nc2cnn(Cc3c(Cl)cccc3Cl)c2)c2c(C)nn(C)c2n1 13960940 YDZYLCAWEXHEHW-UHFFFAOYSA-N 429.311 4.389 0 50 IIAA COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSC(=S)N2CCCC2)cc1 21751160 SPLSRWZILGNPAV-OAQYLSRUSA-N 439.606 4.487 0 50 IIAA Cc1nn(-c2ccc(N3CCCCC3)nn2)c2c1[C@H](c1ccc(OC(C)C)cc1)CC(=O)N2 65362951 RYGZEUNLKBUNOU-FQEVSTJZSA-N 446.555 4.222 0 50 IIAA CCCCN1C(=O)[C@@H]2[C@@H](C(=O)c3cccs3)N3c4ccc(C)cc4C(C)=C[C@@H]3[C@@H]2C1=O 245256795 SZHVEPUVIXHIHU-GBAJDQEWSA-N 434.561 4.315 0 50 IIAA COC(=O)C[C@@H](c1ccc(-c2ccc(C(=O)O)cc2)o1)c1oc2ccccc2c(=O)c1O 253413096 TTWHFAOHOZHZSM-INIZCTEOSA-N 434.400 4.152 0 50 IIAA biogenic C[C@H]1CN(C(=O)C(C)(C)C)C[C@@H](C)N1C(=O)c1ccc(SCc2cccnc2)cc1 328592954 GNXQNGCFBFWTFF-HDICACEKSA-N 425.598 4.481 0 50 IIAA C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2[C@H]3CC[C@H]2c2ccccc23)C1=O 739633142 QMQRYUDFZVLKST-MCEYFSPLSA-N 425.488 4.025 0 50 IIAA CC(C)NC(=O)c1ccnc(N2CCC[C@@]3(CCc4cnc(-c5ccccc5)nc43)C2)c1 1704308744 JFWXGKQSYBSBJJ-AREMUKBSSA-N 427.552 4.161 0 50 IIAA O=C(NCCCSCc1ccccc1F)c1cc2c(s1)C1(CCNCC1)OCC2 1857696002 HVNVQTGJUVRDHV-UHFFFAOYSA-N 434.602 4.092 0 50 IIAA Cc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(OC(F)(F)Cl)cc23)cc1 1875302222 FFDBVEKDOYSRTQ-UHFFFAOYSA-N 428.888 4.474 0 50 IIAA Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3ncc(C)s3)n2C)c1 686609 QUUDOFVQKNSRKS-UHFFFAOYSA-N 431.587 4.322 0 50 IIAA CC(=O)c1cccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)c1 1150164 QXWJLPXAHUDIMW-UHFFFAOYSA-N 436.533 4.340 0 50 IIAA CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(C(=O)OC)c3)C(=O)[C@H]12 1213403 PTPQOGZOTWYFRY-BAWWGMJKSA-N 437.495 4.434 0 50 IIAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)N1CCCC1 1465537 IZHJDOQLWKVMNT-UHFFFAOYSA-N 425.579 4.041 0 50 IIAA O=c1c2c(nc(NCCO)n1CCc1ccccc1)-c1ccccc1CC21CCCCC1 2060652 TWRIIXUVZJLLGM-UHFFFAOYSA-N 429.564 4.315 0 50 IIAA O=C(COc1ccc(-c2ncccn2)cc1CN1CCCCCC1)NCc1ccc(F)cc1 12243994 LYUAWTNKAAUXNB-UHFFFAOYSA-N 448.542 4.354 0 50 IIAA O=C([C@@H]1CC(Cc2ccc3c(c2)OCO3)=NO1)N1CCC(Sc2ccc(F)cc2)CC1 12279862 AZYCVBZDQNZJKC-QFIPXVFZSA-N 442.512 4.025 0 50 IIAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)NCc2nc(C)cs2)c1 15066720 XSRGUQKAIFASSD-UHFFFAOYSA-N 429.586 4.176 0 50 IIAA CC1=C(C(=O)NCc2ccccc2)[C@@H](c2ccccc2OCc2ccccc2)NC(=O)N1 16474817 CBPMFTIGLSWXQH-XMMPIXPASA-N 427.504 4.210 0 50 IIAA COc1ccccc1N1CCN([C@H]2CCCN(Cc3c(C)n(C)c4ccccc34)C2)CC1 19720476 HLSBJJWSNZUDIL-QFIPXVFZSA-N 432.612 4.282 0 50 IIAA c1ccc(CO[C@H]2[C@H](OCc3ccccc3)[C@H]3CO[C@H](O3)[C@@H]2OCc2ccccc2)cc1 38599529 JSRSLTCFTYHIRT-IURCNINISA-N 432.516 4.498 0 50 IIAA in-vitro CN(CCc1ccccn1)C(=O)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl 39706885 ORXBNKXEHOUQRP-UHFFFAOYSA-N 449.820 4.371 0 50 IIAA CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccsc3)[C@H](c3ccccc3)C2)c1 170612501 MFGPZZYVGQNHEG-FQEVSTJZSA-N 425.535 4.111 0 50 IIAA COc1cccc(CNc2cccc(S(=O)(=O)NCc3ccco3)c2)c1OC(C)C 170615996 JYLDBDUKVPDCFH-UHFFFAOYSA-N 430.526 4.166 0 50 IIAA Cc1ccc(NC(=O)N2CCC[C@@H](N(C)C(=O)OC(C)(C)C)C2)c(OC[C@H]2CCCO2)c1 170621683 AMEQMQYNBNHQSC-RTBURBONSA-N 447.576 4.416 0 50 IIAA Cc1coc2c(C)c3oc(=O)c(CCC(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)c(C)c3cc12 252693834 FWLLEWNFSNSKFX-QAQDUYKDSA-N 439.508 4.404 0 50 IIAA biogenic Cn1cnc(-c2ccc(C(=O)N[C@@H]3CCCN(c4ccc(Cl)cc4Cl)C3)cc2)n1 475092898 PJWDKGCMKVRZCH-QGZVFWFLSA-N 430.339 4.188 0 50 IIAA O=C(c1cc(-c2cccs2)nn1-c1ccccc1)N1C[C@@H]2C[C@H](C1)[C@H]1CCCC(=O)N1C2 888088336 MNKYQKQURZHINX-WAOWUJCRSA-N 446.576 4.074 0 50 IIAA c1ccc(-c2noc(-c3cc(-c4cccnc4)nc4c3cnn4Cc3cccnc3)n2)nc1 1875270680 OALYLXMZKWFISX-UHFFFAOYSA-N 432.447 4.049 0 50 IIAA C[C@H](OC(=O)[C@@H]1CC(=O)N([C@@H](C)c2ccccc2)C1)c1nc2cc(Cl)ccc2n1C 2325745095 DQZOFBWKJWQGIO-YQQAZPJKSA-N 425.916 4.441 0 50 IIAA COC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(-c4cccc(Cl)c4C)o3)C2=O)cc1 678133 BMMVEZSEQWYQQE-PDGQHHTCSA-N 436.851 4.156 0 50 IIAA C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccccc2Br)cc1 821157 ATCASRKTYPCYHC-AWEZNQCLSA-N 437.359 4.265 0 50 IIAA CC(=O)c1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)c1 843072 CJCIVOWRPGUHDL-UHFFFAOYSA-N 440.496 4.171 0 50 IIAA O=C(Nc1ccccc1C(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccco1 1143393 IGBGUJLKLDHVJU-UHFFFAOYSA-N 429.432 4.307 0 50 IIAA aggregator COc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1Cl 1143395 LQNMRHXXAWJZLL-UHFFFAOYSA-N 429.325 4.039 0 50 IIAA COc1ccc(N(CC(=O)Nc2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 1220390 WQGJUGFEYLONQJ-UHFFFAOYSA-N 438.549 4.454 0 50 IIAA O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](CCc3ccccc3)N2C(=O)CN1Cc1ccco1 2148627 PTDDFBWIBIEQFY-ZEQRLZLVSA-N 439.515 4.231 0 50 IIAA biogenic Cc1cc(NC(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)ccc1Br 2980825 IZFQPPGQYCRHPP-UHFFFAOYSA-N 445.766 4.124 0 50 IIAA O=C(COc1ccc2ccccc2c1)N1CCC(N2CCN(c3ccccc3)CC2)CC1 4712114 LPAHQQYZMRCRQE-UHFFFAOYSA-N 429.564 4.032 0 50 IIAA COc1ccc(CN2CCC[C@@H](CCC(=O)N(C)C3CCN(C)CC3)C2)c2ccccc12 11933164 YSHHYWFRBSENMH-NRFANRHFSA-N 437.628 4.393 0 50 IIAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1F)C1CCN(Cc2cnn(C)c2)CC1 12191107 ATXYQWXOIRWTQH-JOCHJYFZSA-N 440.588 4.216 0 50 IIAA CN(C)CCCN(CC1CCN(C2Cc3ccccc3C2)CC1)C(=O)[C@@H]1CC12CCCC2 12193827 UGPSTEQOXFEYRG-SANMLTNESA-N 437.672 4.226 0 50 IIAA COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(C)n(C)n2)c1OC 12571458 INKCZSISRQFVPC-HSZRJFAPSA-N 430.508 4.015 0 50 IIAA Cn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](NCC(c1ccccc1)c1ccccc1)C2 14744031 UITYMLZHOLTANQ-QHCPKHFHSA-N 442.607 4.325 0 50 IIAA CC(C)c1nc(C(=O)N2CCC[C@@H](N3CCN(c4cccc(Cl)c4)CC3)C2)cs1 55310664 GSDKCMWRUKEVLN-LJQANCHMSA-N 433.021 4.347 0 50 IIAA O=C(Nc1ccc(Br)cc1)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 101079032 ARBNYEJGGHGLPK-BIPCEHGGSA-N 439.309 4.237 0 50 IIAA COc1ccc(F)c(C[C@@]2(CCC(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)CCC(=O)N2)c1 102346371 QVDXCJMNOFMXEH-YWWLGCSWSA-N 430.564 4.233 0 50 IIAA O=C(NCC[C@H](c1ccccc1)c1ccco1)[C@@H]1CC(Cc2ccc3c(c2)OCO3)=NO1 299758084 AVLSUAZVKRCINS-YKSBVNFPSA-N 432.476 4.034 0 50 IIAA Cc1sc([C@@H]2COCCN2C(=O)OC(C)(C)C)nc1-c1ccc2c(c1)N=C(O)CO2 328598313 LEHBSAZGJIXILU-HNNXBMFYSA-N 431.514 4.407 0 50 IIAA O=C1CCCc2cc(NC(=O)c3ccccc3C(=O)c3ccc4c(c3)OCCO4)ccc2N1 2325713456 XTVDKVZZHXVJHB-UHFFFAOYSA-N 442.471 4.216 0 50 IIAA COC(=O)c1cc(C[C@@H]2CCCCN2C(=O)c2[nH]c3ccc(Cl)cc3c2Cl)on1 2325875575 WUALPGVLROPXEF-LBPRGKRZSA-N 436.295 4.487 0 50 IIAA COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21 3927450 CYHWMBVXXDIZNZ-KRWDZBQOSA-N 439.313 4.184 0 50 IIAA investigational O=C1c2cccc3cccc(c23)C(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1 9489607 WBWONSAKKRAKSN-UHFFFAOYSA-N 433.939 4.302 0 50 IIAA O=C(NCc1ccccn1)c1cnn(-c2nccc(-c3cc4ccccc4o3)n2)c1C1CC1 12047547 IRBCZVHIDVXPJX-UHFFFAOYSA-N 436.475 4.278 0 50 IIAA COC(=O)c1ccc(-c2nc(CN3CCC([C@H](O)c4cccs4)CC3)c(C)o2)cc1 12200740 PXPBZZJVUHTTSD-NRFANRHFSA-N 426.538 4.444 0 50 IIAA Cc1cc(C)n(CC(=O)N(Cc2cccnc2)CC2CCN(Cc3ccccc3C)CC2)n1 12319746 GIWPNAQPAUZGFM-UHFFFAOYSA-N 445.611 4.144 0 50 IIAA CC(=O)Nc1cc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3c(C)cc(C)cc3C)n2)ccc1C 16652375 CMMJJOFTLUFSNE-SFHVURJKSA-N 432.524 4.302 0 50 IIAA O=C(c1cccc(C(F)(F)F)c1)[C@H]1CCCN(Cc2cnc(N3CCOCC3)s2)C1 19771234 XCMCJRHXACXIHD-INIZCTEOSA-N 439.503 4.093 0 50 IIAA Cc1ccccc1NC(=O)Nc1ccnn1C1CCN(C(=O)CCc2ccccn2)CC1 19956432 ACHCNQINESQLDO-UHFFFAOYSA-N 432.528 4.027 0 50 IIAA O=C(c1cccc(C(F)(F)F)c1)[C@H]1CCCN(Cc2ccc(N3CCNC3=O)cc2)C1 20915904 CNYICNUXUQXVIC-SFHVURJKSA-N 431.458 4.330 0 50 IIAA CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@H](CC(=O)O)CC3 27646610 NXFFJDQHYLNEJK-ZDUSSCGKSA-N 435.904 4.390 0 50 IIAA in-vivo O=C(Cc1ccc(Br)cc1)N[C@@H]1CCCN(c2cc(-c3ccccc3)n[nH]2)C1 169753359 CQMMCMPSZKVOAE-LJQANCHMSA-N 439.357 4.167 0 50 IIAA CCOc1ccccc1N1CCN(S(=O)(=O)c2cc(C(C)(C)C)ccc2OCC)CC1 170623965 RAJIJUXTVQGXGQ-UHFFFAOYSA-N 446.613 4.292 0 50 IIAA C[C@@H](CN1CCO[C@H](c2nccs2)C1)C(=O)c1ccccc1NC(=O)OC(C)(C)C 225847144 GBCXJLBAJTWJGL-YJBOKZPZSA-N 431.558 4.382 0 50 IIAA CC(C)c1ccccc1NC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1c1nccn1C 253424203 BSSLNKFWQPUULB-LJQANCHMSA-N 427.549 4.369 0 50 IIAA COc1cc([C@H]2CC(=O)Oc3c2c(C)cc2oc(=O)c4c(c32)CCC4)cc(OC)c1OC 263586349 SVRVQIXBNFLGDY-MRXNPFEDSA-N 436.460 4.057 0 50 IIAA biogenic COc1ccc(Cl)cc1C(=O)N[C@@H](c1ccccc1)c1cccc(S(C)(=O)=O)c1 443926477 JAAPXYCROFMZIC-NRFANRHFSA-N 429.925 4.272 0 50 IIAA Cc1ccc2cc(CO)c(-c3ccc(C(=O)NCCNc4ncccc4C)cc3)nc2c1 534646579 MPEZJNMHQWBUOU-UHFFFAOYSA-N 426.520 4.248 0 50 IIAA CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)NCC1(c2ccccc2Cl)CCOCC1 729958817 BXWYWRMMYMLDRX-QHCPKHFHSA-N 440.971 4.040 0 50 IIAA COc1ccc2c(c1)[C@@](O)(CNC(=O)/C=C/c1ccc(Oc3cccnc3)c(F)c1)CCC2 2325719750 OYHJXGLAYWJWFA-DICASGCDSA-N 448.494 4.375 0 50 IIAA Cc1ccc(Cl)c(S(=O)(=O)NC(=O)[C@@H]2C[C@H]2c2ccc(Br)cc2)c1 2325819579 KEIREFIZWPHNAT-UONOGXRCSA-N 428.735 4.020 0 50 IIAA NC(=O)[C@@H](NC(=O)C1CCN(c2nc3ccccc3s2)CC1)c1ccc2ccccc2c1 2325860975 AMKHFEKIWHMRPE-QFIPXVFZSA-N 444.560 4.009 0 50 IIAA CCCn1c2ccccc2c2nnc(SCC(=O)Nc3nc4c(s3)CCCC4)nc21 1129646 CTCRADJXWVDTGQ-UHFFFAOYSA-N 438.582 4.456 0 50 IIAA CCc1ccccc1N(CC(=O)NCc1ccccc1C)S(=O)(=O)c1ccc(C)cc1 1171491 WAXOVZMFOVRZTM-UHFFFAOYSA-N 436.577 4.378 0 50 IIAA CCOc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2CC)CCCC4)cc1 2368473 GZSIDXYUKFOCTK-UHFFFAOYSA-N 443.594 4.486 0 50 IIAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2)c2ccccc2)cc1 2851732 OBMIOFSLVFSZFH-UHFFFAOYSA-N 446.475 4.198 0 50 IIAA CS(=O)(=O)N(CC(=O)NCCC1=CCCCC1)c1ccc(OCc2ccccc2)cc1 2879416 KZQNDNJGYFLTQE-UHFFFAOYSA-N 442.581 4.038 0 50 IIAA COc1ccc(Cl)cc1NC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O 2993179 QEPXWVGCHUHTJI-UHFFFAOYSA-N 437.732 4.060 0 50 IIAA CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3cccc(F)c3)cc2)C1=O 8396024 HKURMGCKKRBEBK-ONDHQXCVSA-N 429.469 4.393 0 50 IIAA CCCOc1c(OC)cc(Cl)cc1[C@@H]1NC(=O)NC(C)=C1C(=O)NCc1ccccc1 8828872 GMSHYOFMLZWGAI-FQEVSTJZSA-N 443.931 4.082 0 50 IIAA O=C(CC[C@]1(Cc2ccc(F)cc2)CCC(=O)N1)NCc1cccc(OC(F)(F)F)c1 12166157 JJEWFONMDRBBAL-OAQYLSRUSA-N 438.421 4.012 0 50 IIAA C[C@H](NC(=O)c1ccc(N2CCC(NCCc3ccccn3)CC2)cc1)c1ccccc1 12243208 ZAUIAVXLFZQHST-NRFANRHFSA-N 428.580 4.374 0 50 IIAA COc1cccc(CNC(=O)CC[C@H]2CCCN(C(=O)c3ccc(F)c(Cl)c3)C2)c1 15065469 UGTIJLWEIQCMST-MRXNPFEDSA-N 432.923 4.437 0 50 IIAA Cc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc3c([nH]c2=O)CCCC3)n1 15961709 GEQSTNCVOFMQPN-VWLOTQADSA-N 438.531 4.226 0 50 IIAA CCc1noc(C)c1C(=O)NCc1nc(-c2cccc(NC(=O)c3ccccn3)c2)oc1C 20271400 QXSFRPPBMPLIHC-UHFFFAOYSA-N 445.479 4.086 0 50 IIAA COc1ccc(CN2CCN(CCOc3cc(C)ccc3C(C)C)CC2)c(OC)c1OC 22942779 KWLUWMPUFNVIMJ-UHFFFAOYSA-N 442.600 4.341 0 50 IIAA Cc1ccc(CN2CC[C@@H](N3CCN([C@@H]4CCc5ccccc5C4)CC3)CCC2=O)cc1 23366924 HHGBPIQJSZROKZ-RRPNLBNLSA-N 431.624 4.051 0 50 IIAA Cc1ccc([C@H](C(=O)N(C)CC2CCN(CCc3cccc(F)c3)CC2)N(C)C)cc1 55088435 YBFISWWKIQFGPV-RUZDIDTESA-N 425.592 4.150 0 50 IIAA COc1cc(-c2cc(C)c3cccc(OC)c3n2)cc2c1OCCN(Cc1ncc[nH]1)C2 67772718 BEMMCEMZLCKZTJ-UHFFFAOYSA-N 430.508 4.345 0 50 IIAA CC(=O)Nc1cccc(C(=O)N[C@H]2CCCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)C2)c1 169755677 VINNBUMIEHXCLU-FQEVSTJZSA-N 437.931 4.087 0 50 IIAA C[C@@H]1CN(c2ccc(C(F)(F)F)cc2)C[C@@H](C)N1C(=O)c1nnc(O)c2ccccc12 426180483 YVRYQCFMFWJCPM-ZIAGYGMSSA-N 430.430 4.094 0 50 IIAA N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@@H](c1ccccc1)N1CCc2sccc2C1 1875351523 ZIVZKRZXXKJVIL-VWNXMTODSA-N 444.604 4.015 0 50 IIAA CCc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2c(CC)nn(C)c2CC)cc1 2325841517 YDTDERGMDHCAJF-UHFFFAOYSA-N 440.569 4.160 0 50 IIAA CCC[C@H]1[C@H]2C[C@H](CN(S(=O)(=O)c3ccc(-c4ccno4)s3)C2)[C@@H]2CCCCN12 2356140045 RGPGCRAZVKAXFZ-MHORFTMASA-N 435.615 4.067 0 50 IIAA CCOc1ccc(N2C(=O)c3ccc(C(=O)O[C@H](C)C(=O)c4ccccc4)cc3C2=O)cc1 670164 DIPADFDZANGECU-MRXNPFEDSA-N 443.455 4.314 0 50 IIAA Cc1c(Cl)cccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1 1189016 CKLMDHXFMHXYTF-UHFFFAOYSA-N 428.941 4.478 0 50 IIAA CC(=O)n1cc(/C=C2\N=C(c3ccccc3Br)OC2=O)c(-c2ccccc2)n1 1193931 IONOMPJAEPMHDB-WQRHYEAKSA-N 436.265 4.317 0 50 IIAA O=C(CCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)Nc1ccc(C(=O)O)cc1 1796549 IIJGIVWYTYABOT-WJDWOHSUSA-N 430.869 4.103 0 50 IIAA Cn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccccn1 2264548 QEKHTKWJRXODMF-UHFFFAOYSA-N 427.839 4.280 0 50 IIAA CCOC(=O)c1ccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 2853389 QLPKKVRAESFGBW-UHFFFAOYSA-N 437.487 4.401 0 50 IIAA COc1ccc(CNCC2(c3ccccc3)CCCC2)cc1OC[C@H](O)CN(C)C(C)C 11814740 HIRFARHNKJCOMY-XMMPIXPASA-N 440.628 4.377 0 50 IIAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(Cc2cnc(SC)nc2)C1 12050302 BIABKDMNTYKDLN-HNNXBMFYSA-N 434.993 4.491 0 50 IIAA COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CN(C)Cc2cccnc2)c1 12201892 SDONTLGGPJNHBJ-MHZLTWQESA-N 440.547 4.178 0 50 IIAA Cn1ccnc1C(=O)[C@H]1CCCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)C1 12305654 ZTCVYDIRMYVKBL-NRFANRHFSA-N 441.535 4.078 0 50 IIAA Cc1nccn1-c1ccc(NC(=O)[C@@H]2CCCN(Cc3ccc4nsnc4c3)C2)cc1 15063791 JSGACFNCXINNLO-GOSISDBHSA-N 432.553 4.036 0 50 IIAA CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OCC 16115492 CWNQSWHOTVAGHO-UNOMPAQXSA-N 444.484 4.298 0 50 IIAA c1ccc(CO[C@@H]2[C@H]3OC[C@@H](O3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1 169684038 JSRSLTCFTYHIRT-XCRFIODOSA-N 432.516 4.498 0 50 IIAA biogenic Cc1cc(NC(=O)C2CCN(c3cc(C(F)(F)F)ncn3)CC2)ccc1Br 169772384 ROHOOZZKZNTEJG-UHFFFAOYSA-N 443.267 4.421 0 50 IIAA O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 230188928 NRRWGJMBHMFJOB-YSFYHYPLSA-N 444.487 4.286 0 50 IIAA COc1ccc(NC(=O)Cn2c3c(sc2=O)C(C)(C)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2S3)cc1 238901680 MDFLHGSYZWWYAM-RPLLJCPNSA-N 430.595 4.355 0 50 IIAA CC(=O)N1CCN(C(=O)Nc2ccnn2Cc2ccc(C(C)C)cc2)CC12CCCCC2 429569330 SDZIFGSGBCHHPZ-UHFFFAOYSA-N 437.588 4.454 0 50 IIAA COC12CC3C[C@@H](C1)C(NC(=O)c1ccc4c(c1)C[C@@H](c1ccccc1)OC4=O)[C@@H](C3)C2 2325700256 KULKSPPAYYFYIV-NARMTJFTSA-N 431.532 4.464 0 50 IIAA Cc1ccc([C@@H](NC(=O)c2ccc(Cl)cc2I)C(=O)O)cc1C 2325877584 VIABWPWCKGAQFD-OAHLLOKOSA-N 443.668 4.117 0 50 IIAA COc1ccc(C(=O)N2N=C(C)C[C@]2(O)C(F)(F)F)cc1COc1ccc(Cl)cc1 655825 RQSPXSWBFMZVSG-IBGZPJMESA-N 442.821 4.400 0 50 IIAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2OCc2ccccc2)n2nnnc2N1 936936 AZFOPDAQIAUVBW-QHCPKHFHSA-N 438.491 4.180 0 50 IIAA COc1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)cc1OC 983180 LKHHGJWWCXMZTM-UHFFFAOYSA-N 440.521 4.090 0 50 IIAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 1061317 LEOQSWUWWILKFL-CYBMUJFWSA-N 446.878 4.398 0 50 IIAA C[C@@H](C(=O)Nc1ccc(F)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1137199 MUCRBPKDJNOEHC-INIZCTEOSA-N 428.485 4.411 0 50 IIAA CSc1nnc2c(n1)O[C@H](c1cc3c(cc1Cl)OCO3)N(C(C)=O)c1ccccc1-2 8694491 MAWFODRPKQDLHN-LJQANCHMSA-N 442.884 4.087 0 50 IIAA C/C(=C\c1ccccc1)CN1CCC2(CC[C@H](CNC(=O)c3csc(C)n3)O2)CC1 11881929 QJXCRRGZDGFSDG-IYYMRFBLSA-N 425.598 4.298 0 50 IIAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)N2CCCC[C@H]2CCCO)c1 11999796 HFGWRQBZXXEBPZ-NRFANRHFSA-N 444.616 4.248 0 50 IIAA Cc1cc(-c2ccnc(-n3ncc(C(=O)NCc4nccs4)c3C3CC3)n2)c(C)s1 12023992 ZGFQFLDQXWFTEX-UHFFFAOYSA-N 436.566 4.272 0 50 IIAA COCc1cc(CN2CC[C@@]3(CCCN(Cc4cc(OC)ccc4F)C3)C2)ccc1OC 12072627 ZHVHOCHPBYTTJM-AREMUKBSSA-N 442.575 4.477 0 50 IIAA C[C@H](CN1CCC2(CC1)C[C@H]2C(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1 12203300 HIFKRXUOZDUXHG-BVAGGSTKSA-N 431.624 4.237 0 50 IIAA CC(C)NC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccc(Cl)cc1 12246385 OKNVMCWFODULLT-PXNSSMCTSA-N 428.989 4.476 0 50 IIAA CCn1nc(C)cc1C(=O)NC[C@@H]1Cc2cc(-c3cnc4ccccc4c3)cc(F)c2O1 14992225 YJCHJOZOFZLHDK-FQEVSTJZSA-N 430.483 4.299 0 50 IIAA CCOC(=O)c1c(NC(=S)N2CCN(c3ccccc3O)CC2)sc(C)c1CC 17098602 XCTFISKNGQSCRO-UHFFFAOYSA-N 433.599 4.020 0 50 IIAA COc1cc(-c2nc3ccccc3s2)cc2c1OCCN(C(=O)Cn1nc(C)cc1C)C2 19595245 JBUAPHARNYLCAX-UHFFFAOYSA-N 448.548 4.206 0 50 IIAA O=C(Cc1c[nH]c2ccccc12)NCCN1Cc2ccccc2O[C@H](c2ccccc2)C1 19741848 YJJOETZGLYCTPC-SANMLTNESA-N 425.532 4.463 0 50 IIAA CN1CCN(c2ccc(NC(=O)C3CCN(Cc4c(F)cccc4Cl)CC3)cc2)CC1 67612684 LDAPWFQOZNLSAB-UHFFFAOYSA-N 444.982 4.082 0 50 IIAA CC(=O)N(C)[C@@H](C(=O)NCc1cccc(NC(=O)C2CCC2)c1)c1c(F)cccc1Cl 170595760 PDFPFNIETUIDCJ-OAQYLSRUSA-N 445.922 4.054 0 50 IIAA O=C(COc1ccc(C(=O)N[C@@H]2C[C@H]3OCCC[C@@H]23)cc1)Nc1cccc(C(F)(F)F)c1 221921707 ZWCWLENOKPTIEH-XUVXKRRUSA-N 448.441 4.020 0 50 IIAA O=C(OCc1ccccc1Cl)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 239090937 HMFCJTKNQLOPIX-RGBOINFLSA-N 437.923 4.026 0 50 IIAA Cc1ccc(C(=O)COc2ccccc2N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1C 239121199 JMNKGSOXWPMTKI-ZCSHXWBDSA-N 427.500 4.123 0 50 IIAA Cc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4Cl)C(=O)[C@H]3[C@H]3CCCN23)cc1 245328557 UZPHINACJLIIRP-QEEHTWDDSA-N 443.330 4.137 0 50 IIAA O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)Nc1cccc2[nH]ccc12 253411545 OTSFUTBRGMLWLP-XMMPIXPASA-N 436.471 4.312 0 50 IIAA biogenic COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2ccncc2)cc1OC 263586328 SQUPEJGTRNFCLU-OAHLLOKOSA-N 445.427 4.019 0 50 IIAA biogenic Cc1c(C(=O)N2CCN(C(=O)c3ccnc(N4CC[C@H](C)C4)c3)CC2)sc2ccccc12 437687397 KLNHXFCBHCNQTI-KRWDZBQOSA-N 448.592 4.049 0 50 IIAA CN(C1CCCCC1)S(=O)(=O)c1ccc(SC[C@H](O)CCc2ccccc2)nc1 1875259847 KBGBYJGBHCTHSQ-HXUWFJFHSA-N 434.627 4.121 0 50 IIAA C[C@@H](NC(=O)CCCCc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(-n2cncn2)cc1 2325704950 DJMUXQWOBMZDHU-LJQANCHMSA-N 447.583 4.421 0 50 IIAA O=C(N[C@H](CO)c1ccccc1)c1c(C(F)(F)F)nn(-c2ccccc2)c1C(F)F 2325727576 MZJLSCXFFMEUMM-CQSZACIVSA-N 425.357 4.292 0 50 IIAA CCOc1ccc2nc(S[C@H]3CC(=O)N(c4cc(OC)ccc4OC)C3=O)sc2c1 642811 JSAMORIAQNDZPL-SFHVURJKSA-N 444.534 4.136 0 50 IIAA O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccc(I)cc1F 1064835 BOWSBCDELGDPBZ-UHFFFAOYSA-N 448.688 4.139 0 50 IIAA Cn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)c1ccccc1 1074578 WZQJDCYDKUODGC-UHFFFAOYSA-N 435.336 4.027 0 50 IIAA COc1ccc(CCN2C(=O)O[C@H](c3ccc(OC)cc3)[C@@]2(O)c2ccc(OC)cc2)cc1 1427217 BMGZPSGFNQOESX-RSXGOPAZSA-N 449.503 4.294 0 50 IIAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)o2)sc2c1CC[C@H](C)C2 2809472 ZVYGNAWPFLYYSG-NSHDSACASA-N 447.538 4.423 0 50 IIAA Cc1c(C(=O)NCc2cccc(F)c2F)sc2ncnc(NCCc3ccccn3)c12 11913366 WDYLVPPFOYUCRP-UHFFFAOYSA-N 439.491 4.258 0 50 IIAA O=C(C1CCN(c2cccc3c2C(=O)N(C2CCCCCCC2)C3=O)CC1)N1CCCC1 12218660 HNSKWLGISLLTPE-UHFFFAOYSA-N 437.584 4.234 0 50 IIAA COc1cc(C(=O)N2CCC[C@H](C(=O)c3ccc(Cl)cc3C)C2)cc(OC)c1OC 12442837 DNUZIEYWOLEYBD-HNNXBMFYSA-N 431.916 4.409 0 50 IIAA COCCNC(=O)c1cc2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)n2n1 13634360 JTINWJWQIMAEOV-UHFFFAOYSA-N 433.217 4.098 0 50 IIAA CC(=O)Nc1cccc(NC(=O)c2ccc(OC[C@@H]3CCCO3)c(Br)c2)c1 14832457 XVKOZURXITXIRY-KRWDZBQOSA-N 433.302 4.218 0 50 IIAA COc1ccccc1-c1cn2c(C(=O)N3CCN(Cc4cccs4)CC3)csc2n1 15075578 NXLQIELSLORXNB-UHFFFAOYSA-N 438.578 4.091 0 50 IIAA CCc1ccc(-c2ccc(=O)n(CC(=O)Nc3cccc4ccccc34)n2)cc1NC(C)=O 16651335 ZYLWACVHDQOFDN-UHFFFAOYSA-N 440.503 4.223 0 50 IIAA CC(=O)Nc1cc(-c2ccc(=O)n([C@H](C)C(=O)Nc3c(C)cc(C)cc3C)n2)ccc1C 16652377 CMMJJOFTLUFSNE-GOSISDBHSA-N 432.524 4.302 0 50 IIAA COc1cc(CN2CCC(CO)(Cc3ccccc3C(F)(F)F)CC2)cc2c1OCO2 20775161 BFWQIMLPNIJQSE-UHFFFAOYSA-N 437.458 4.260 0 50 IIAA O=C(Oc1ccc(Br)cc1)c1cccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1 95483121 AIWGOEJULZBORK-QZTJIDSGSA-N 428.282 4.348 0 50 IIAA O=C(Oc1ccc2ccccc2c1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 101716157 JIDKIZVGEFYIQZ-RSPHESMNSA-N 439.511 4.388 0 50 IIAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccnc2)C(=O)N1c1ccc(Cl)c(Cl)c1 169296528 FYHTYUXWMHZIRA-SLFFLAALSA-N 440.286 4.440 0 50 IIAA CC[C@@H](C(=O)N1CCC(NC(=O)c2cc(C(F)(F)F)ccc2N)CC1)c1ccccc1 170677555 LVQPZRDWBBYOAB-GOSISDBHSA-N 433.474 4.202 0 50 IIAA Cc1csc(-c2cccc(S(=O)(=O)Nc3nnc(-c4ccc(F)c(F)c4)o3)c2)n1 253428726 NXRSLBJHMMAXMR-UHFFFAOYSA-N 434.449 4.248 0 50 IIAA CC(C)(C)OC(=O)NCCC[C@@H](NC(=O)Cn1cnc(-c2ccccc2)n1)c1ccccc1 253429232 QWTCNFVYJBGBIS-OAQYLSRUSA-N 449.555 4.108 0 50 IIAA Cc1cc(NC(=O)c2nnn3c2CO[C@H](c2ccc(F)cc2)C3)ccc1Br 263616549 JKCBIBPDRAFVGU-KRWDZBQOSA-N 431.265 4.012 0 50 IIAA COc1ccc2c(c1)O[C@H](C)CN(CC(=O)N[C@H](C)c1cnc(-c3ccccc3)s1)C2 299761792 NRWNGWFGMVQAMP-IAGOWNOFSA-N 437.565 4.279 0 50 IIAA Cc1cc(=O)oc2cc(OCC(=O)N[C@H](c3ccccc3)c3nc4ccccc4[nH]3)ccc12 334160449 FAEFDQMVUUWGMA-RUZDIDTESA-N 439.471 4.262 0 50 IIAA O=S(=O)(c1cc(F)ccc1Br)N1CC[C@@H](Oc2ccccc2Cl)C1 443730631 IYUMPCGGZOFGAD-GFCCVEGCSA-N 434.714 4.084 0 50 IIAA O=C(c1cccc(N2C(=O)c3ccccc3C2=O)c1)N1CC[C@@]2(CCc3ccccc3O2)C1 464665304 QBRSZRFQYCCUGL-MHZLTWQESA-N 438.483 4.097 0 50 IIAA O=C(N[C@H]1CCCN(c2ccc(Cl)cc2Cl)C1)c1cnc(-c2ncccn2)s1 475071551 WSULCWRTBKRMGJ-ZDUSSCGKSA-N 434.352 4.306 0 50 IIAA COc1ccccc1[C@@H](NC(=O)N1CCN(C(C)=O)C2(CCCCC2)C1)c1ccccc1 498983122 HQBXKEHANJIGQS-DEOSSOPVSA-N 435.568 4.361 0 50 IIAA CCCn1c(C)nc2cc(NC(=O)[C@H]3CC(=O)N(c4ccc(OC)c(Cl)c4)C3)ccc21 952979392 NSJYHTUHHPJXIY-HNNXBMFYSA-N 440.931 4.408 0 50 IIAA CCCCN(C)C(=O)c1ccccc1S(=O)(=O)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 1475234904 UOGMXJBFWCWRKY-UAPYVXQJSA-N 434.989 4.437 0 50 IIAA O=C(c1ccccc1OC(F)(F)F)N1CCC[C@]12CCCN(CCc1ccccc1)C2=O 2356155333 CLNKEWQTPPNNFH-QHCPKHFHSA-N 446.469 4.425 0 50 IIAA CCSCCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)C2 9559803 BYQAGEBWHKEPPU-AWEZNQCLSA-N 447.553 4.172 0 50 IIAA C[C@@]1(C2CCN(Cc3cc4ccccc4o3)CC2)NC(=O)N(C2Cc3ccccc3C2)C1=O 12213189 ACRUXTXGDBUXKW-MHZLTWQESA-N 443.547 4.123 0 50 IIAA CC1(C)Cc2c(cnn2-c2ccc(F)cc2)[C@@H](NC(=O)CCc2cn3ccccc3n2)C1 12317480 PTLSCIPJMKPSQR-NRFANRHFSA-N 431.515 4.422 0 50 IIAA CC(C)C(=O)Nc1ccccc1C(=O)OCc1ccc(S(=O)(=O)c2ccccc2)cc1 12381953 LKMVGMCATOQLFI-UHFFFAOYSA-N 437.517 4.471 0 50 IIAA CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cc(OC)ccc2OC)CC1 12725614 MLUXVLCNFWSIJG-UHFFFAOYSA-N 427.541 4.318 0 50 IIAA C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NC(=S)NCCc2ccccc2)cc1 17097694 DOIIOLYBRIYDRC-ROUUACIJSA-N 431.627 4.167 0 50 IIAA Cc1ccc(-c2cc(C(=O)NC[C@@H](c3ccc(Cl)cc3)N3CCOCC3)no2)cc1 32622383 ZSLKPRBZOVNIOQ-NRFANRHFSA-N 425.916 4.107 0 50 IIAA COCc1nn2c(ncc3c(=O)n(Cc4ccc(OC)cc4)ccc32)c1-c1ccc(F)cc1 40397084 OZTUEORDMNDDHC-UHFFFAOYSA-N 444.466 4.054 0 50 IIAA CC(C)n1cc(C(=O)NCc2ccccc2)c(=O)c(C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c1 102028305 AFDMJFXCGKVSRL-HRFSGMKKSA-N 449.595 4.400 0 50 IIAA Cc1cc(C)c2oc(C(=O)NC[C@@H](c3cccc(C(F)(F)F)c3)N(C)C)cc(=O)c2c1 238881569 AVOBSAPQHIMKAG-SFHVURJKSA-N 432.442 4.461 0 50 IIAA CCCCCOC(=O)[C@H]1[C@@H]2C(=O)N([C@H](C)c3ccc(Br)cc3)C[C@@]23C=C[C@H]1O3 239164926 NEOIYXVIDPNKRZ-SUSJXKDRSA-N 448.357 4.026 0 50 IIAA O=C1C[C@H](N[C@H](c2cccnc2)c2cc3ccccc3o2)CN1CCOc1ccccc1 498805486 YDHKTQMZTRDIGH-HFZDXXHNSA-N 427.504 4.187 0 50 IIAA CC(C)(C)c1cccc(C(=O)N[C@H]2CCCN(c3ccc(Br)cc3)C2=O)n1 1875318411 OHIZXALUGZGARY-KRWDZBQOSA-N 430.346 4.067 0 50 IIAA C[C@@H](N=c1[nH]c(CCNC(=O)C(F)(F)F)cs1)c1nc(-c2ccccc2)cs1 1875329591 DYHSXUBTYNJSBP-LLVKDONJSA-N 426.489 4.083 0 50 IIAA C[C@@H](CN(C)[C@H](C)C(=O)Nc1ccc2c(c1)OCO2)Oc1ccc(Cl)c(Cl)c1 2325853053 BNPLSUARUAWXIQ-QWHCGFSZSA-N 425.312 4.448 0 50 IIAA COc1ccc(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1OC 1103651 FZCBMOCOLVJJPS-UHFFFAOYSA-N 440.521 4.419 0 50 IIAA CCOC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OC 1130659 SPUZEXGWCBCZPQ-NDENLUEZSA-N 441.505 4.182 0 50 IIAA CCc1ccccc1N1C(=O)C[C@@H](SCC(=O)Nc2ccc(Br)cc2)C1=O 2861082 OREPIEQYVQFLCK-QGZVFWFLSA-N 447.354 4.015 0 50 IIAA C[C@H]1NCc2cc(-c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC(F)F)ccc21 3585048 NJDRXTDGYFKORP-LLVKDONJSA-N 426.419 4.467 0 50 IIAA investigational O=C(NCc1ccc2c(c1)OCO2)c1c(O)nnc(-c2ccccc2)c1-c1ccccc1 8844291 DZGGYGOZTOIQTR-UHFFFAOYSA-N 425.444 4.175 0 50 IIAA CC(=O)c1ccc(OCc2cc(C(=O)N[C@H](c3ccccc3)c3ccncc3)no2)cc1 11666288 MEXXHPYMUINFMP-XMMPIXPASA-N 427.460 4.371 0 50 IIAA O=C1NC(=O)[C@](CCCc2ccccc2)(C2CCN(Cc3ccc4cccnc4c3)CC2)N1 11790216 WTJGCCPFVLPQDF-MHZLTWQESA-N 442.563 4.048 0 50 IIAA Cc1c(C(=O)NC[C@H]2CCC3(CCN(C(=O)CC(C)C)CC3)O2)[nH]c2ccc(Cl)cc12 11910158 SFAXPINJDMADEI-GOSISDBHSA-N 445.991 4.446 0 50 IIAA CN1CCC(N(C)C(=O)CC[C@@H]2CCCN(C(=O)CC34CC5CC(CC(C5)C3)C4)C2)CC1 12000864 WSQVOTGSTUMHMR-ZIJNUJLOSA-N 443.676 4.164 0 50 IIAA Cn1c(SCCCN2C(=O)c3cccc4cccc(c34)C2=O)nnc1-c1cccs1 12080492 DSBLSVOOTXWGDF-UHFFFAOYSA-N 434.546 4.475 0 50 IIAA COC(=O)c1ccc(-c2cccc3c2O[C@H](CNC(=O)CCCc2cccs2)C3)nc1 12157270 CABUGJPZGHNCTD-SFHVURJKSA-N 436.533 4.039 0 50 IIAA O=c1c(CNCc2ccc3c(c2)OCO3)cc2ccc(F)cc2n1CCc1ccccc1 12181967 IBWRLXCUHTWUQO-UHFFFAOYSA-N 430.479 4.402 0 50 IIAA CN(C)c1cccc(C(=O)N2CCC[C@H](CCC(=O)NCc3ccccc3Cl)C2)c1 12306123 URTJMHAMGWCYJP-GOSISDBHSA-N 427.976 4.355 0 50 IIAA Cc1ccccc1CSc1nnc([C@@H](C)NS(=O)(=O)c2cccc(Cl)c2)n1C 14883959 WGJIZWUWSOFRFR-CQSZACIVSA-N 436.990 4.109 0 50 IIAA Cc1ccc(C)c(NC(=S)N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)c1 19644009 VAKDTCYFEQIFER-UHFFFAOYSA-N 445.654 4.304 0 50 IIAA CCS(=O)(=O)c1ncc(CN2CCC[C@H]2c2ccccn2)n1CCCc1ccccc1 55100056 OXCAKSIVBVJLKZ-QHCPKHFHSA-N 438.597 4.042 0 50 IIAA C[C@H](NC(=O)c1ccc(Cn2ccn3nc4c(c3c2=O)CCCC4)cc1)c1ccc(F)cc1 169760241 NLVCAQNRHBTUAJ-KRWDZBQOSA-N 444.510 4.053 0 50 IIAA CO[C@@H]1C[C@H](c2nc(-c3cccnc3)c[nH]2)N(C(=O)c2cnc(-c3ccccc3)s2)C1 170683001 XRALFARBWRBXHX-IEBWSBKVSA-N 431.521 4.197 0 50 IIAA CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 254703002 LMRPLLZUGUXFDJ-BGGIZORDSA-N 448.600 4.022 0 50 IIAA Cc1ccc(C(=O)Nc2cccc(-c3nc(CNC(=O)[C@H]4CCCO4)c(C)o3)c2)s1 299759942 PPIZOLBKKQPHKA-GOSISDBHSA-N 425.510 4.067 0 50 IIAA Cc1ccc(CN(Cc2ccco2)S(=O)(=O)c2cnn(-c3ccccc3F)c2)s1 462549917 MCVWSZUMJWMZDT-UHFFFAOYSA-N 431.514 4.365 0 50 IIAA COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1C[C@H]1c1ccc(Cl)cc1Cl 499635305 KYUJICVAWDDCGH-SQGPQFPESA-N 431.319 4.479 0 50 IIAA COc1cncc(-c2cc3c(s2)C2(CCN(c4ccnc(SC)n4)CC2)OCC3)c1 1857720577 AGKJCBWLDFXGNE-UHFFFAOYSA-N 440.594 4.399 0 50 IIAA O=C(NCc1cccc(NC(=O)c2ccncc2)c1)NC[C@@H]1[C@H]2CCc3ccccc3[C@H]21 1875263766 XKRAHENWKNAGNK-WXFUMESZSA-N 426.520 4.109 0 50 IIAA O=C(c1cccc(C2CCC2)c1)N(CCNC(=O)[C@]1(C(F)(F)F)CCCCO1)C1CC1 2325829641 ONLYOIZGEWPYDJ-QFIPXVFZSA-N 438.490 4.177 0 50 IIAA CCOc1c(Br)cc([C@@H]2CC(=O)Nc3cc4c(cc32)OCCO4)cc1OC 816262 TXGBWTRZSLWBSP-LBPRGKRZSA-N 434.286 4.102 0 50 IIAA CCOc1ccccc1NC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccccc1 1012540 JQRYHNKMJSUQBB-UHFFFAOYSA-N 438.549 4.223 0 50 IIAA C[C@@H](Oc1ccccc1)c1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C 1131786 IINKJNZONOYPLP-CYBMUJFWSA-N 425.539 4.296 0 50 IIAA CCS(=O)(=O)N1CCc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)ccc21 8586804 RJUYIWJMAZMISF-UHFFFAOYSA-N 432.851 4.323 0 50 IIAA COc1cccc(CCNC(=O)[C@H]2CC23CCN(C(=O)c2ccc(SC)cc2)CC3)c1 11841723 LVDBCGVIPDDQBQ-JOCHJYFZSA-N 438.593 4.018 0 50 IIAA COc1cccc(CN2CCC[C@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c1 11843102 VZGCQNMMVPAGLU-LJQANCHMSA-N 426.557 4.021 0 50 IIAA Cc1ccsc1C(=O)NCc1nnc(SCc2ccncc2)n1Cc1ccccc1 12211873 FOIWFHFEXFZHDD-UHFFFAOYSA-N 435.578 4.314 0 50 IIAA Cc1nnc(SCC(=O)N2CCC[C@H](C(=O)c3ccc4c5c(cccc35)CC4)C2)s1 12304129 MVIKBCYCECHYOW-KRWDZBQOSA-N 437.590 4.312 0 50 IIAA COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccccc2Sc2ccccc2)cc1 12380938 AEWPZQFXXKRDFJ-INIZCTEOSA-N 442.562 4.152 0 50 IIAA O=C(NC1CCCC1)c1ccc(OC2CCN(C(=O)c3cscn3)CC2)c(Cl)c1 12438435 ALMNUMWKIDWYLT-UHFFFAOYSA-N 433.961 4.153 0 50 IIAA COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2sc3ccccc3c2Cl)c1 13119570 JJKRCDDPZWBNAN-UHFFFAOYSA-N 443.956 4.345 0 50 IIAA COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C 13682481 JUZYLCPPVHEVSV-LJQANCHMSA-N 447.890 4.281 0 50 IIAA biogenic,fda COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CCN(CC(C)(C)C)CC3)cc1 14536202 GSBMUDJPFJFVNO-UHFFFAOYSA-N 429.605 4.039 0 50 IIAA COC(=O)c1ccc(N2CCC[C@H](CCC(=O)Nc3cc(Cl)ccc3OC)C2)nc1 15068400 QIYSNAJKMSEOBJ-OAHLLOKOSA-N 431.920 4.166 0 50 IIAA CCc1nnc(SCC(=O)N[C@H]2CCCc3c2cnn3-c2ccc(C(C)(C)C)cc2)o1 15078994 LSPHWOPSYIWBIV-SFHVURJKSA-N 439.585 4.401 0 50 IIAA CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(Cl)cc3)n2CCN1C(=O)CN 96933115 KFSKTWYDIHJITF-UHFFFAOYSA-N 427.911 4.122 0 50 IIAA in-vitro O=C([C@H]1COc2ccc(Cl)cc2C1)N1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1 116493237 MAQDMYONXYMZKW-NVXWUHKLSA-N 441.890 4.486 0 50 IIAA O=C(C[C@@H](c1cccc2ccccc12)n1cccc1)N1CCN(CCc2ccncc2)CC1 263588827 YXWCMLXBCBFFNS-MHZLTWQESA-N 438.575 4.403 0 50 IIAA O=C1CCc2cc(C(=O)NCC3(c4cccc(Br)c4)CCC3)c(F)cc2N1 487250019 UXTCFLARQMNAOU-UHFFFAOYSA-N 431.305 4.325 0 50 IIAA 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 1776010635 HCRGPOQBVFMZFY-ABKFJJHCSA-N 446.628 4.088 0 50 IIAA CC(C)(C)c1cccc(C(=O)N[C@@H]2CCCN(c3ccc(Br)cc3)C2=O)n1 1875318412 OHIZXALUGZGARY-QGZVFWFLSA-N 430.346 4.067 0 50 IIAA O=C(NCCOc1ccccc1)[C@@H]1CC[C@H](n2cc(COc3ccc(Cl)cc3)nn2)C1 1875333754 KEPSGSLORMEJEF-XLIONFOSSA-N 440.931 4.047 0 50 IIAA O=C(NCCOc1ccc2cc(Br)ccc2c1)[C@H](O)c1cccc(Cl)c1 2325860248 AFFFSUCUWRNTDO-LJQANCHMSA-N 434.717 4.484 0 50 IIAA O=C(O)C[C@H](NC(=O)[C@@H]1C[C@@]12CCc1cc(Br)ccc12)c1ccc(F)cc1 2325876049 JFTRNOSWIJCPKG-BBTUJRGHSA-N 432.289 4.124 0 50 IIAA COC(=O)c1ccccc1N(Cc1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1 622769 FRQZGUIXELNRHC-UHFFFAOYSA-N 425.506 4.186 0 50 IIAA O=C(Oc1ccc(Br)cc1C(=S)N1CCOCC1)c1ccc(Cl)cc1 866337 CSCHKVPTRKIYOV-UHFFFAOYSA-N 440.746 4.329 0 50 IIAA COc1cc(NC(=S)NC(=O)c2cccc(OCC(C)C)c2)ccc1NC(=O)C(C)C 1063098 NHMTTYCSWKZWGZ-UHFFFAOYSA-N 443.569 4.451 0 50 IIAA CC[C@@H](Sc1nnc(-c2cccc(N)c2)n1C)C(=O)Nc1ccc(Br)cc1 1148581 PUUUAVFQMUOTQM-MRXNPFEDSA-N 446.374 4.336 0 50 IIAA CCn1ncc(Cl)c1C(=O)Nn1c(C)nc2sc3c(c2c1=O)CC[C@H](C(C)(C)C)C3 2778496 PAWLMLRDBVRFOK-LBPRGKRZSA-N 447.992 4.171 0 50 IIAA CC(C)N(Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2)Cc1nccn1C 11936498 FOPWEKQBHPEVGU-UHFFFAOYSA-N 429.524 4.412 0 50 IIAA COc1ccc(C(=O)NC2CC2)c(OC2CCN(Cc3cccc(SC)c3)CC2)c1 12094487 RJDFBWHZPLJTIA-UHFFFAOYSA-N 426.582 4.353 0 50 IIAA CN(Cc1nc2ccccc2s1)C(=O)CC[C@@]1(Cc2ccc(F)cc2)CCC(=O)N1 12157307 IFRHIXWSQVBKAI-HSZRJFAPSA-N 425.529 4.066 0 50 IIAA O=C(N[C@@H](c1ccco1)C(F)(F)F)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1 12763168 QTRBDLRDOBTIGR-IBGZPJMESA-N 436.430 4.093 0 50 IIAA CN(Cc1cccc(OCCCNC(=O)[C@@H]2COc3ccccc3O2)c1)C1CCCCC1 14880000 JUKRNRQOSMBDOO-VWLOTQADSA-N 438.568 4.176 0 50 IIAA O=C(c1cccc(C(F)(F)F)c1)[C@@H]1CCCN(C(=O)c2scc3c2OCCO3)C1 14979403 UIFMYYVDFANDGB-CYBMUJFWSA-N 425.428 4.273 0 50 IIAA CCOc1cc(/C=C2\SC(=N)NC2=O)cc(Cl)c1OCCOc1cccc(OC)c1 15800566 YCSFGWQCNMZVQL-WQRHYEAKSA-N 448.928 4.344 0 50 IIAA CCOC(=O)c1sc(N(CC)C(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)nc1C 20607024 BFAQWQNZJXUBOY-UHFFFAOYSA-N 446.476 4.262 0 50 IIAA NCCCOCCCCOCCCNC(=O)OCC1c2ccccc2-c2ccccc21 95495887 LXOBKKLYOKZHFQ-UHFFFAOYSA-N 426.557 4.077 0 50 IIAA O=C(Nc1cccc2ccccc12)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 101465266 QGXRMOATNJAHIP-HHRCKSQXSA-N 438.527 4.421 0 50 IIAA COc1cc(OC)cc(C(=O)N[C@@H]2CCCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)C2)c1 169753389 PCEYZHHNMKYRDY-GOSISDBHSA-N 440.931 4.146 0 50 IIAA CC(=O)c1ccc(S(=O)(=O)N[C@@H](C)c2nc(-c3ccc(Br)cc3)c[nH]2)cc1 170616353 DEZRERUCYQPNSH-LBPRGKRZSA-N 448.342 4.081 0 50 IIAA COc1cc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccccc4)c(O)c32)cc(OC)c1OC 253400773 FEAJSMWJJAMBDH-QGZVFWFLSA-N 434.444 4.090 0 50 IIAA biogenic CC(C)c1ccc(-c2noc(CCC(=O)NCc3cc(OCC(F)F)ccn3)n2)cc1 1341911314 YOVLSYKASBYVDG-UHFFFAOYSA-N 430.455 4.148 0 50 IIAA COc1cc(Br)c(S(=O)(=O)N[C@@H](CC(F)(F)F)C2CC2)cc1Cl 1875263126 VWALQPCWAFDFOX-JTQLQIEISA-N 436.677 4.120 0 50 IIAA O=C(O)c1n[nH]c2ccc(C(=O)N3CCC[C@H](Oc4ccc(Cl)c(Cl)c4)C3)cc12 1875301130 AYSYKPJWOFWFEW-ZDUSSCGKSA-N 434.279 4.252 0 50 IIAA Cc1cc(NC(=O)c2nn(C)c3ccccc23)ccc1NC(=O)c1cnc2sccn12 1875321172 XCFKZLXTKLRUMH-UHFFFAOYSA-N 430.493 4.096 0 50 IIAA COc1ccc(C(=O)NC[C@@]2(C)C[C@@H](NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1 671345 METJVLVNMRGPAL-FNZWTVRRSA-N 438.568 4.449 0 50 IIAA CCOC(=O)c1ccc(NC(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)cc1 784561 FJQNFRMXOAWFOI-MRXNPFEDSA-N 438.427 4.324 0 50 IIAA O=C(Nc1ccc(Oc2ccc(Br)cc2)cc1)[C@@H]1[C@H]2C[C@H]3OC(=O)[C@@H]1[C@H]3C2 1074236 QGFSZRWZGVGTKK-QWCLJVIDSA-N 428.282 4.378 0 50 IIAA COc1ccc(C2=NN(C(C)=O)[C@@H](c3ccc(Br)cc3)C2)c(OC(C)=O)c1 1414175 PVIZONKPGATWMF-LJQANCHMSA-N 431.286 4.081 0 50 IIAA CCn1cc(CNC(=O)c2cc3nc(-c4ccc(C)c(C)c4)cc(C(F)(F)F)n3n2)cn1 2743404 DGGHLYGXJRPQHR-UHFFFAOYSA-N 442.445 4.178 0 50 IIAA CC1(C)CC(NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)O)CC(C)(C)N1 8926482 VEIUFOGBXIUEAX-BBITVKMKSA-N 432.564 4.020 0 50 IIAA CC(C)Oc1cccc(C(=O)[C@H]2CCCN(Cc3cn(CC(N)=O)c4ccccc34)C2)c1 11817446 MHQKFKXPZLTYQA-FQEVSTJZSA-N 433.552 4.009 0 50 IIAA Cc1ccc(CN2CCC[C@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)s1 20452288 WORNQRHTIKXJKP-HSZRJFAPSA-N 425.642 4.393 0 50 IIAA Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1 20616055 LXKRNZWUPYPHCW-UHFFFAOYSA-N 433.459 4.386 0 50 IIAA C[C@@H]1CN(C(=O)[C@H]2C[C@H]2c2ccccc2OC(F)(F)F)CCN1C(=O)OC(C)(C)C 170602353 FJMHVUCZMILWDE-KBMXLJTQSA-N 428.451 4.157 0 50 IIAA CCOc1ccccc1C(=O)N1CCC[C@H]1C(=O)OCc1ncc(-c2ccc(F)cc2)o1 225504305 RNCAMULLHUFXIX-IBGZPJMESA-N 438.455 4.227 0 50 IIAA O=S(=O)(c1cc(F)ccc1Br)N1CC[C@H](Oc2ccccc2Cl)C1 443730632 IYUMPCGGZOFGAD-LBPRGKRZSA-N 434.714 4.084 0 50 IIAA O=C(Nc1ccc2nncn2c1)c1cc(-c2ccncc2)nc2ccc(Br)cc12 777449356 ZJICYXRTNVZCIQ-UHFFFAOYSA-N 445.280 4.354 0 50 IIAA CN(C(=O)[C@H]1CCCN(C(=O)c2ccc3n[nH]cc3c2)C1)[C@H](c1ccc(F)cc1)C1CC1 1875259938 ATWLGLGRPVNOPU-CVDCTZTESA-N 434.515 4.164 0 50 IIAA CC(C)c1c(C(=O)Nc2ccc(-n3cnnn3)c(F)c2)cnn1-c1ccccc1Cl 1875306876 FLHMQNWTLUVQFK-UHFFFAOYSA-N 425.855 4.016 0 50 IIAA O=C(NCc1ccccn1)c1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1 654434 XOALVHAUTQMTIE-UHFFFAOYSA-N 437.834 4.455 0 50 IIAA CCOc1ccc2nc(S[C@@H]3CC(=O)N(c4ccc(OC)c(OC)c4)C3=O)sc2c1 869139 JDZALISVOYWRML-GOSISDBHSA-N 444.534 4.136 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C)CC2)c2cc(Cl)ccc2C)cc1 1099354 YSRSDUOYSMPQLI-UHFFFAOYSA-N 434.989 4.411 0 50 IIAA CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)cc(Cl)c1O[C@H](C)CC 1128123 XSJISPPSRXVFCV-BTAWCLGRSA-N 427.906 4.125 0 50 IIAA COc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1 1159934 UHEGZSZRLPTCPP-UHFFFAOYSA-N 430.869 4.434 0 50 IIAA COc1ccc(C)cc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 1172383 PUPMSSBBEBKNAD-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA CCc1cc(C)cc(OCCOc2c(I)cc(C=O)cc2OC)c1 2866696 AAIRPECBKODURK-UHFFFAOYSA-N 440.277 4.441 0 50 IIAA COc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1ccc(Cl)cc1Cl 2998027 AWHJPRUPMZVZHT-UHFFFAOYSA-N 426.321 4.229 0 50 IIAA CCCCc1nc(CN2CCC[C@@H](CCC(=O)Nc3cc(OC)cc(OC)c3)C2)c[nH]1 12307180 BCCSPFZVLAZPMF-SFHVURJKSA-N 428.577 4.400 0 50 IIAA COc1ccccc1C(=O)N(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CCCO1 12431440 SPSAMLJAEXKTNV-QFIPXVFZSA-N 440.559 4.368 0 50 IIAA COc1cc2c(cc1OC)[C@@]1(Nc3c-2c(C)nn3-c2ccccc2)C(=O)Nc2ccccc21 13130651 KRLREJIMJXTRFO-AREMUKBSSA-N 438.487 4.486 0 50 IIAA CC1(C)[C@H]2CC=C(CN3CCC4(CC3)C[C@@H]4C(=O)Nc3cccc(N4CCNC4=O)c3)[C@@H]1C2 14881772 ISOPNNSQBCFCJT-AJSBUHFISA-N 448.611 4.249 0 50 IIAA COc1ccc(C)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 15614630 VONFUTPXJWTHRY-UHFFFAOYSA-N 438.549 4.196 0 50 IIAA CC(=O)c1ccccc1OC[C@@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 20419427 DVXWKHCUMHCUFT-VWLOTQADSA-N 444.575 4.036 0 50 IIAA Cc1cccc(CN[C@H]2C[C@@H](C(=O)NCc3cccnc3)N(Cc3ccc(Cl)cc3)C2)c1 23361411 NGMISVQMJBHDGJ-DQEYMECFSA-N 448.998 4.093 0 50 IIAA Cc1ccc(NC(=O)N2CCN(c3ccc(Nc4cccc(C)n4)nn3)CC2)c(Cl)c1 65361872 UPJSDHLLEUMXPM-UHFFFAOYSA-N 437.935 4.240 0 50 IIAA CC(C)Cn1c(CN(C)[C@H](C)c2ccccn2)cnc1S(=O)(=O)Cc1ccccc1 96851293 ISQYAAJEXPURHX-LJQANCHMSA-N 426.586 4.101 0 50 IIAA COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)cc1 100726607 KHWAVBYANPTJJF-YPAWHYETSA-N 434.879 4.400 0 50 IIAA Cc1ccc(NC(=O)N2CCC[C@H](N(C)C(=O)OC(C)(C)C)C2)c(OC[C@@H]2CCCO2)c1 170621680 AMEQMQYNBNHQSC-OALUTQOASA-N 447.576 4.416 0 50 IIAA Cn1cccc1[C@H]1CCCCCN1C(=O)c1cc(=O)c2cc(Br)ccc2[nH]1 170626252 HAHBQPFLLAUZGY-LJQANCHMSA-N 428.330 4.387 0 50 IIAA C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1 205623965 QUIWHXQETADMGN-UHFFFAOYSA-N 429.524 4.355 0 50 IIAA in-vitro C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)N1c3ccccc3SC[C@H]1c1ccccc1)C2=O 230000424 LVWZQVPEMDYGRP-AUBMYDRESA-N 449.576 4.367 0 50 IIAA CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=Cc3cc(Cl)ccc3N1[C@H]2C(=O)c1ccccc1 245255476 IOTZCKSJUFVLPC-MYGLTJDJSA-N 434.923 4.208 0 50 IIAA Cn1ccnc1[C@H]1CCCN(C(=O)c2ccc(Oc3cccc(Br)c3)nc2)C1 444661715 AWMMVNAURKXNIX-INIZCTEOSA-N 441.329 4.390 0 50 IIAA Cc1ccc(NC(=O)Cc2c(O)nc(C)c3c2C(=O)N(c2ccc(C)c(C)c2)C3=O)cc1C 1857526087 JNCSFGDZFBKAFZ-UHFFFAOYSA-N 443.503 4.311 0 50 IIAA O=C(O)CCCC(=O)Nc1cccc(Oc2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1 1010591 DMIJYWGCTXLMAV-UHFFFAOYSA-N 444.443 4.473 0 50 IIAA COc1ccccc1N(CC(=O)Nc1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1 1150092 YFQXJSIICOTCPX-UHFFFAOYSA-N 438.549 4.454 0 50 IIAA COc1ccc(C)cc1NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1174147 GBVJXUYTICJOKB-UHFFFAOYSA-N 440.521 4.201 0 50 IIAA CCOc1ccc(N(CC(=O)NC(C(C)C)C(C)C)S(=O)(=O)c2ccc(C)cc2)cc1 2978589 STPFSIMBJGLHOX-UHFFFAOYSA-N 446.613 4.386 0 50 IIAA COc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1C(C)C 9971472 GNQWOZMMGHLPQZ-UHFFFAOYSA-N 442.503 4.348 0 50 IIAA COc1ccc(Cl)cc1N(CC(=O)Nc1cccc(C)c1)S(=O)(=O)c1ccccc1 15768588 YLFOESXJAWTAKB-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA O=C(NCc1ccco1)c1c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)sc2c1CCCCC2 19636194 SVIOLVAZNDIQBZ-JKSUJKDBSA-N 442.537 4.146 0 50 IIAA CC(C)NC(=O)[C@@H]1C[C@@H](NC2Cc3ccccc3C2)CN1Cc1cccc2ccccc12 20149078 JVHMVKLZLUHRDJ-VPUSJEBWSA-N 427.592 4.064 0 50 IIAA COc1cccc2c1OCC(CN1CCC[C@@H](N3CCN(c4ccccc4C)CC3)C1)=C2 20472667 HTDYHDOZAPDHPG-XMMPIXPASA-N 433.596 4.066 0 50 IIAA COC(=O)[C@]1(C)CCC[C@@]2(C)c3cc(OC)c(CC(=S)N4CCOCC4)cc3CC[C@@H]12 71770789 HWSTUAPZICADRB-IEZKXTBUSA-N 445.625 4.081 0 50 IIAA COc1cccc(Cn2c(=O)c(CNCc3ccc4c(c3)OCO4)cc3ccc(F)cc32)c1 299762201 SCZGGMWHDIOBCY-UHFFFAOYSA-N 446.478 4.216 0 50 IIAA COC[C@@H](C)n1c(SC[C@H](O)c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 916983227 MNFLDAPAIQNDKG-ACJLOTCBSA-N 438.471 4.448 0 50 IIAA Cc1nc2c(N3CCCCN4CCCC[C@@H]4CCc4cccc(c4)OCC3)ncnc2o1 1857698973 CPNVIUVYVVECBJ-OAQYLSRUSA-N 435.572 4.393 0 50 IIAA CCn1nc(C)c(NC(=O)NCC(C)(C)c2ccc(C(F)(F)F)cc2)c1C(=O)OC 1875261485 IBXUQXPRGMIKOZ-UHFFFAOYSA-N 426.439 4.116 0 50 IIAA CCc1nnc([C@@H]2Cc3ccccc3CN2C[C@@H](O)Cc2ccccc2C(F)(F)F)o1 1875264994 MAOQUBFYIIZSHQ-ICSRJNTNSA-N 431.458 4.354 0 50 IIAA CCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1OC)C(Cl)(Cl)Cl 3118625 OJRJOKMMJSFOEE-AWEZNQCLSA-N 426.797 4.374 0 50 IIAA O=C(c1cn(Cc2ccc(F)cc2Cl)nn1)N1CCCC[C@@H]1CCc1cccc(O)c1 11933549 IEQGMBFUDKSKFK-LJQANCHMSA-N 442.922 4.452 0 50 IIAA Cc1c(C(=O)N(C)C2CCN(C)CC2)sc2ncnc(N[C@@H](C)c3cccs3)c12 12097190 ZWGSUTOIGVTTBR-AWEZNQCLSA-N 429.615 4.401 0 50 IIAA CCN(CC)C(=O)C1CCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1 12111893 LLQAURSUXCOQJD-UHFFFAOYSA-N 432.568 4.330 0 50 IIAA COC(=O)c1c(NC(C)=O)c2cc(N[C@@H]3CCCC(C)(C)C3)cnc2n1C[C@H]1CCCO1 14538958 LBMIUBNJPDBRAD-SJLPKXTDSA-N 442.560 4.341 0 50 IIAA NC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O 17103068 NXZGRUAULRAGJW-NWDGAFQWSA-N 439.320 4.426 0 50 IIAA O=C(COc1cccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1)c1ccc(Br)cc1 18247643 WXIDKYMCUOOFRR-OALUTQOASA-N 440.293 4.166 0 50 IIAA CCN(CC)C(=O)[C@@H]1CCCN([C@H]2CCC(=O)N(Cc3ccc4ccccc4c3)CC2)C1 23145448 WAUKMIDDXCQJPJ-RPBOFIJWSA-N 435.612 4.301 0 50 IIAA COCCN(Cc1ccc(F)cc1OC)C[C@@H]1CCCN(C2Cc3ccccc3C2)C1 55071918 KOOVHFRUWBNFIY-FQEVSTJZSA-N 426.576 4.162 0 50 IIAA CCOC(=O)[C@]12C(=O)Oc3ccc(Br)cc3[C@@H]1[C@]2(CC)C(=O)c1ccccc1 100642025 SREZMYOWPYEYBU-YHYVQYDKSA-N 443.293 4.294 0 50 IIAA O=C(c1cc(Br)cnc1Cl)N1CCN(c2ccnc3ccccc23)CC1 328591718 ZPBWCJXXXTXUNU-UHFFFAOYSA-N 431.721 4.008 0 50 IIAA O=C(NC1CCC(N2CCCCC2)CC1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 750865824 JFQZTSIKAZUKOP-UHFFFAOYSA-N 441.597 4.014 0 50 IIAA CC(=O)Nc1ccc(S[C@@H](C)C(=O)N2CCN(c3cccc(OC(F)F)c3)CC2)cc1 1875262303 OAMUJWXMGXVVSJ-HNNXBMFYSA-N 449.523 4.076 0 50 IIAA O=C(NC[C@H]1CCC[C@H](O)C1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1 1875328846 OKZZCGIFVFVRRX-PBBJABAXSA-N 434.580 4.280 0 50 IIAA Cc1cc(N(C)S(=O)(=O)c2cnc(-c3ccc(Br)cc3)s2)ccc1O 2325879676 CUZIVLRGIHHAEL-UHFFFAOYSA-N 439.356 4.412 0 50 IIAA C[C@@H]1CCCC[C@@H]1C(=O)N1CCC([S@](C)(=O)=NC(=O)c2cccc3ccncc23)CC1 2332238977 SGUHAAGDRNZHNR-OXIDNPNJSA-N 441.597 4.290 0 50 IIAA O=C1CCc2cc3c(cc2CCc2cc(ccc2OCc2ccccc2)CCN1)OCO3 2356162010 SVLHFWXCGSBGFH-UHFFFAOYSA-N 429.516 4.384 0 50 IIAA C[C@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)CN1C(=O)c2ccccc2C1=O 832670 AEOYWQXGYLRKDO-JTSKRJEESA-N 425.488 4.261 0 50 IIAA COc1ccc(C(=O)C[C@@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Cl)cc32)cc1 1068932 ABFUMIQINZYCOX-VWLOTQADSA-N 435.907 4.399 0 50 IIAA C[C@@H](NC(=O)c1cc(-c2ccncc2)nc2ccc(Br)cc12)[C@@H]1CCCO1 1073676 RVKCASTZCLJKJP-XCLFUZPHSA-N 426.314 4.357 0 50 IIAA O=C(CNC(=O)C(c1ccccc1)c1ccccc1)OCc1ccc(Br)cc1 1099259 XJGMVHKBDRKIAK-UHFFFAOYSA-N 438.321 4.441 0 50 IIAA Cc1cc(C(=O)Oc2cccc(NC3=NS(=O)(=O)c4ccccc43)c2)c2ccccc2n1 1139247 KNFCJKCFGZBELQ-UHFFFAOYSA-N 443.484 4.323 0 50 IIAA Cc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(F)cc4)cc3C2=O)cc1C 1153303 HKRHXLBJFXSBIL-UHFFFAOYSA-N 431.419 4.283 0 50 IIAA CC(C)(C)C(=O)Nc1nc([C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cs1 2659567 HKJMNCFEDHMXQR-HNNXBMFYSA-N 427.979 4.307 0 50 IIAA CCOC(=O)C1(CCc2ccccc2)CCN(Cc2cc(OC)c(OC)cc2OC)CC1 12051557 VAFJZYVAGXXYFP-UHFFFAOYSA-N 441.568 4.491 0 50 IIAA Cc1c(C(=O)N(C)Cc2ccon2)sc2ncnc(NC[C@H]3CCc4ccccc4O3)c12 12131285 OPDMNNVZVAKXMW-QGZVFWFLSA-N 449.536 4.066 0 50 IIAA COc1cccc(CNC(=O)CC[C@]2(Cc3cccc4ccccc34)CCC(=O)N2)c1OC 12183941 HEWCZSIFQPVBBJ-HHHXNRCGSA-N 446.547 4.145 0 50 IIAA CCS(=O)(=O)Nc1ccccc1-c1nc(CNC(=O)c2sccc2Cl)c(C)o1 12184524 BUBZZMNAZVEZMC-UHFFFAOYSA-N 439.946 4.057 0 50 IIAA Cc1ccccc1Cn1ccc(NC(=O)[C@@H]2CC(c3cccc(Br)c3)=NO2)n1 12846236 FEJJGCSVTNOFIC-IBGZPJMESA-N 439.313 4.134 0 50 IIAA CCn1c(-c2ccccc2F)nc2cc(NC(C)=O)cc(C(=O)N3CCSCC3)c21 14984787 QSWNMIFVQYAAMF-UHFFFAOYSA-N 426.517 4.010 0 50 IIAA O=C([C@H]1COc2ccccc2O1)N1CCC[C@H](c2ncncc2-c2ccccc2Cl)C1 19774178 VXDXTTBPYAFTML-KSFYIVLOSA-N 435.911 4.343 0 50 IIAA Cc1cccnc1CN1CCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1 91306961 WSKWRSVOYUZDNM-UHFFFAOYSA-N 439.563 4.271 0 50 IIAA COc1ccc(-c2cc(N3CCC[C@@H](NC(=O)Cc4c(F)cccc4Cl)C3)[nH]n2)cc1 169753807 SGUBBUAGMVIVHX-MRXNPFEDSA-N 442.922 4.206 0 50 IIAA CCOc1cc(C(=O)N2CCC(Cc3nc(C(C)C)no3)CC2)cc(OCC)c1OCC 169754788 MJDWXOMKWGKOBY-UHFFFAOYSA-N 445.560 4.484 0 50 IIAA COC(=O)C[C@@](C)(NC(=O)Cc1coc(-c2ccc(Cl)cc2)n1)c1cccc(OC)c1 170602496 WMCKQFWJSKNKDD-HSZRJFAPSA-N 442.899 4.141 0 50 IIAA O=C(COc1ccc(Br)cc1)NC[C@@H](c1ccc(F)cc1F)N1CCCC1 227155910 RNUJXLSPZIJICM-IBGZPJMESA-N 439.300 4.059 0 50 IIAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCCc1cn(C)c2ccccc12 409414923 ZHEFEBTXRIZVKE-LADGPHEKSA-N 425.617 4.241 0 50 IIAA biogenic Cc1cc(C(C)(C)C)cc(S(=O)(=O)NCc2ccc(C(=O)N3CCCC3)cc2)c1C 1506407301 QLMAVWRIBBPUHD-UHFFFAOYSA-N 428.598 4.315 0 50 IIAA C[C@H](c1ccccc1)N1C[C@H](C(=O)N[C@@H](C(=O)OC(C)(C)C)C2CCCCC2)CC1=O 2325819493 GSANYKSONFCVCL-NQSCKRDGSA-N 428.573 4.003 0 50 IIAA CC[C@@H]1CCO[C@@H]1C(=O)N1C[C@H](NC(=O)c2occc2CSc2ccccc2)C[C@@H]1C 2325839539 XAKDGFBSFDXYJH-TYYYZTEESA-N 442.581 4.106 0 50 IIAA COc1cccc(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c1 1116473 ARZLOJLEKZQMIA-UHFFFAOYSA-N 437.732 4.060 0 50 IIAA CCSc1nc2ccccc2n1C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 1143565 REDBTGQIAQBRNB-UHFFFAOYSA-N 443.594 4.402 0 50 IIAA O=C(NCCN1CC[C@@H](c2ccccc2)C1)c1cc(COc2cccc3cnccc23)on1 12198861 NMILAYMQNUXDAI-OAQYLSRUSA-N 442.519 4.021 0 50 IIAA CCc1nccn1CCC(=O)N(CC(C)C)CC1CCN(Cc2ccccc2OC)CC1 12305615 XTDHSHSKSQOWCD-UHFFFAOYSA-N 440.632 4.241 0 50 IIAA CC[C@H](NS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O)c1cc(Cl)ccc1Cl 12418869 JUXNGUDIOQBXFN-SFHVURJKSA-N 427.353 4.332 0 50 IIAA COc1cccc(N2C[C@@H]3C[C@@H](c4cc5c(cc4Cl)OCO5)N4CCC[C@@]34C2=O)c1 12476733 DORQGDVPPGSMPR-FAHJTYSBSA-N 426.900 4.020 0 50 IIAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](NCc2ccccc2)C4)cs1 14978430 BRBFIFPSOVWCOA-RHSMWYFYSA-N 436.606 4.479 0 50 IIAA O=c1c2c3c(sc2ncn1C1CCCC1)C[C@@H](NCc1ccc(-n2cccn2)cc1)CC3 14989627 WFHDCGKJXVEWSC-SFHVURJKSA-N 445.592 4.406 0 50 IIAA CCOC(=O)c1c(NC(=S)N(C)Cc2c(C)nn(C)c2C)sc2c1CCCCC2 17099187 IUUGNCYYYJNEQL-UHFFFAOYSA-N 434.631 4.373 0 50 IIAA O=C(NCc1ccccc1)c1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)sc2c1CCCC2 17102476 GNJFAGZTGDIDKU-SJORKVTESA-N 438.549 4.162 0 50 IIAA COC(=O)c1ccc(N2C(=O)c3ccc(Oc4ccc(NC(C)=O)cc4)cc3C2=O)cc1 22205196 CYHVPVVHXUSRMV-UHFFFAOYSA-N 430.416 4.025 0 50 IIAA O=C(CN1Cc2ccccc2O[C@H](c2ccccc2F)C1)NC[C@H]1OCCc2ccccc21 39356962 OBZXAGHFOPRKEZ-FTJBHMTQSA-N 446.522 4.192 0 50 IIAA Fc1ccccc1[C@@H](c1nc(-c2cccc(CN3CCCCC3)c2)no1)N1CCOCC1 170606741 VADRVJONMHBEOQ-QHCPKHFHSA-N 436.531 4.283 0 50 IIAA Cc1ccccc1-n1nc(C(=O)NC[C@H](O)c2ccc(Cl)cc2Cl)c2c1CCC2 170625241 ZUJRLCWNDAWDRD-FQEVSTJZSA-N 430.335 4.440 0 50 IIAA O=c1c2ccccc2ncn1C[C@H]1CC[C@H](C(=O)Nc2nc(-c3ccccn3)cs2)CC1 252460268 CZKXHWCYFFXKGH-QAQDUYKDSA-N 445.548 4.360 0 50 IIAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2ccco2)cc1OC 263585465 JAJNYFCBUPKERN-ZDUSSCGKSA-N 434.400 4.217 0 50 IIAA biogenic O=C(Nc1cn[nH]c1)[C@H](NC(=O)[C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)c1ccccc1 477791362 OQYJBAWBSNOQRO-IPMKNSEASA-N 428.414 4.028 0 50 IIAA COc1ccc2nc(CNC(=O)C3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)[nH]c2c1 670455311 POZLWSXJDQRRJA-UHFFFAOYSA-N 448.567 4.038 0 50 IIAA COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCc2ccc(Oc3cccnc3)cc2)cc1 2325719745 MKXLUDRUPYVIML-MXHVWWQHSA-N 432.476 4.144 0 50 IIAA CCOC(=O)[C@H](Cc1cc(Cl)sc1Cl)NC(=O)Cn1ccc2ccc(F)cc21 2325851352 XKIZQFWWHMVJMN-AWEZNQCLSA-N 443.327 4.439 0 50 IIAA CCc1ccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 642077 XXCFAAISKKSGCV-UHFFFAOYSA-N 426.513 4.218 0 50 IIAA CC[C@H](C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 676844 KVOITWAARPPUJP-HNNXBMFYSA-N 445.566 4.475 0 50 IIAA CC(C)CCN1C(=O)c2ccc(-c3nc4ccc(Br)cc4c(=O)o3)cc2C1=O 692327 UFNPXDAHUFVUKK-UHFFFAOYSA-N 441.281 4.260 0 50 IIAA CC(C)COC[C@@H]1C[C@]2(C[C@](C)(c3csc(Nc4ccccc4)n3)OC2=O)C(=O)O1 849564 SBIIPIYVHGZREK-USCONSEESA-N 430.526 4.023 0 50 IIAA biogenic Cc1ccc(NC2=C(Cl)C(=O)N(c3ccc(I)cc3)C2=O)cc1 947618 NDNZYPUWHUJGRT-UHFFFAOYSA-N 438.652 4.035 0 50 IIAA CCOC(=O)c1oc2cc(OC(=O)c3ccco3)ccc2c(=O)c1-c1ccc(OC)cc1 1165442 NYXQQMICCSDLBA-UHFFFAOYSA-N 434.400 4.458 0 50 IIAA biogenic Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2ccccc2F)cc1 1410893 XDOLFXCBSBOWMI-UHFFFAOYSA-N 446.931 4.299 0 50 IIAA COc1c(S(=O)(=O)N2CCN(c3ccc(C)c(Cl)c3)CC2)ccc(Cl)c1Cl 2818861 QCWYSXNXMBFNGQ-UHFFFAOYSA-N 449.787 4.475 0 50 IIAA COc1ccc(CC(=O)NC[C@H](c2cccs2)S(=O)(=O)c2ccc(F)c(C)c2)cc1 8608883 QHQUHFKNGARRNS-OAQYLSRUSA-N 447.553 4.078 0 50 IIAA COc1cc(CNCc2cccc(C)c2)ccc1OC[C@@H](O)CN1CCCCCCC1 11949685 XQXGIDMRYGFOHX-DEOSSOPVSA-N 426.601 4.299 0 50 IIAA Cc1onc(-c2ccccc2)c1C(=O)NC[C@H]1Cc2cc(Cl)cc(-c3cnccn3)c2O1 12049541 KQJWEKXPUJLABS-GOSISDBHSA-N 446.894 4.494 0 50 IIAA COCCn1cnc2sc3c(c2c1=O)CC[C@@H](NCC1(c2ccccc2)CCCC1)C3 12208468 VQRWXWWPMXMHTF-LJQANCHMSA-N 437.609 4.063 0 50 IIAA O=C(Cc1ccccc1)Nc1ccnn1C1CCN(Cc2c[nH]nc2-c2ccccc2)CC1 12301314 DXRAMNYLSVCOBI-UHFFFAOYSA-N 440.551 4.292 0 50 IIAA CC[C@@H](NS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O)c1cc(Cl)ccc1Cl 12418871 JUXNGUDIOQBXFN-GOSISDBHSA-N 427.353 4.332 0 50 IIAA O=C(Cc1cccs1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CCCO1 12594244 VQRJVXCUPBSDRZ-NRFANRHFSA-N 430.589 4.350 0 50 IIAA O=C(Cc1ccsc1)N(Cc1cc2ccc(F)cc2nc1N1CCOCC1)C1CC1 14995711 IBEZXXSNNFJKKA-UHFFFAOYSA-N 425.529 4.006 0 50 IIAA Cc1ccc(CNC(=O)c2c(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)sc3c2CCC3)cc1 19632089 IZXOFHOHHWROPP-SJORKVTESA-N 440.565 4.305 0 50 IIAA COc1cc(C(=O)N(C)C[C@@H]2CCCCO2)ccc1OC1CCN(C2CCCC2)CC1 19839946 ZMUSLPGRTKQVHD-QFIPXVFZSA-N 430.589 4.122 0 50 IIAA C[C@@H]1CCC=C2[C@H]3C=C[C@]21[C@@H](S(=O)(=O)c1ccccc1)[C@H]3S(=O)(=O)c1ccccc1 71786194 UQOAXBMZAMXLTI-NEMWVAFISA-N 440.586 4.214 0 50 IIAA CC[C@]1(c2ccc(NC(=O)[C@H]3C[C@H]3c3c(F)cccc3Cl)cc2)CCC(=O)NC1=O 252515048 GJHJNHXEWYFLRL-VBURHUQHSA-N 428.891 4.306 0 50 IIAA Cc1cc(Br)ccc1NC(=O)c1nnn2c1CO[C@H](c1ccc(F)cc1)C2 263616182 HMXKWVABMGEBLX-KRWDZBQOSA-N 431.265 4.012 0 50 IIAA CN(C(=O)[C@H]1CC(=O)c2ccccc21)c1cccc(NC(=O)[C@H]2CC(=O)c3ccccc32)c1 475243108 DMYITYDMIUHSIY-GOTSBHOMSA-N 438.483 4.328 0 50 IIAA C[C@H](NC(=O)N1C[C@H](c2ccccc2)[C@H]2COCC[C@H]21)c1ccc(NC(=O)NC2CC2)cc1 482600033 CAFWMLYGGLXJOU-QKBJRNKPSA-N 448.567 4.246 0 50 IIAA Cc1ccc(C(=O)NCCC(=O)N2CCOc3ccccc3C2)c(Sc2ccccc2)n1 1875263183 IQMGLNGQEAQAES-UHFFFAOYSA-N 447.560 4.082 0 50 IIAA CC(=O)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(C(C)=O)(c5ccccc54)[C@H]3C2=O)c1 708083 NLIPJTYNAKUCKG-QDBPJBAASA-N 435.479 4.029 0 50 IIAA Cc1cc(C)c2c(=O)n(Cc3nc(-c4ccccc4)oc3C)c(=O)n(-c3ccccc3)c2n1 12446383 XURUYYLZADBVGA-UHFFFAOYSA-N 438.487 4.176 0 50 IIAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NC3CCCC3)cc12 14535236 MDASRBORJGRCOG-CRAIPNDOSA-N 442.560 4.341 0 50 IIAA O=C(NCc1ccc(Cl)cc1)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2 15931567 VYBMXEVORJZDRN-JNKARSBBSA-N 449.780 4.306 0 50 IIAA Cc1ccc(C(=O)N(Cc2cc3cc4c(cc3nc2N(C)C)OCO4)C[C@H]2CCCO2)cc1 19743944 XQZYEUSKRNDIOL-OAQYLSRUSA-N 447.535 4.159 0 50 IIAA O=C1[C@@H]2CCCN2C(=O)N1Cc1ccc(NCCC(=O)C23CC4CC(CC(C4)C2)C3)cc1 30952927 NHXNNEQSPAAFHL-GAPPKZSKSA-N 435.568 4.201 0 50 IIAA O=S(=O)(NC12CC3CC(CC(C3)C1)C2)c1cc(Cl)ccc1OC[C@H]1CCOC1 170601094 OLNHHSPFKGPZEL-HILYYZTDSA-N 425.978 4.002 0 50 IIAA CC(C)OC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 239174281 PRPZPTCECPRVAM-UOVPBQLFSA-N 425.506 4.442 0 50 IIAA O=C(c1cc(=O)c2ccc(F)cc2o1)N1CCC[C@H]1C1CCN(Cc2ccccc2)CC1 2325719287 UFMUXJMQRIIOQK-QFIPXVFZSA-N 434.511 4.449 0 50 IIAA C[C@H](OC(=O)[C@H]1CC(=O)N([C@H](C)c2ccccc2)C1)c1nc2cc(Cl)ccc2n1C 2325745094 DQZOFBWKJWQGIO-VYDXJSESSA-N 425.916 4.441 0 50 IIAA CC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C(C)=O)(c5ccccc54)[C@@H]3C2=O)cc1 1171075 ZKZAHGICYKMXEU-IOXNAGQWSA-N 435.479 4.029 0 50 IIAA CCOc1cc(C(=O)Nc2sc3c(c2C(=O)OC)CCC3)cc(OCC)c1OCC 1199989 AVPFJBAPKACBCE-UHFFFAOYSA-N 433.526 4.472 0 50 IIAA COCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(-c2cc(Cl)ccc2Cl)o1 8441259 VNNPWFPFVADQOP-QGZVFWFLSA-N 425.268 4.071 0 50 IIAA O=C(O)c1ccccc1NC(=S)NC(=O)c1cccc2c(Br)cccc12 8744494 DANCQTGKXCVGDT-UHFFFAOYSA-N 429.295 4.427 0 50 IIAA COCCNC(=O)c1ccc(OC2CCN(Cc3cc(F)ccc3F)CC2)c(Cl)c1 11753852 VUACMUBZRBVABW-UHFFFAOYSA-N 438.902 4.038 0 50 IIAA Cc1cccn2c(CN(C)CCC3CCOCC3)c(C(=O)N(C)CCc3ccccc3)nc12 11818251 XAORUARHHNZDPT-UHFFFAOYSA-N 448.611 4.206 0 50 IIAA O=C(Nc1ccnn1C1CCN(Cc2cc3ccccc3[nH]2)CC1)c1ccc2c(c1)OCO2 12072754 MKOVGBXXWREZDQ-UHFFFAOYSA-N 443.507 4.183 0 50 IIAA CCC(=O)N[C@@H](c1nnc2n1CCN(Cc1cccc(Oc3ccccc3)c1)CC2)C(C)C 12184005 CEIUOCYOFCNLKQ-RUZDIDTESA-N 447.583 4.352 0 50 IIAA Cc1nc(C)n(CC(=O)N(Cc2cccc(OC3Cc4ccccc4C3)c2)C2CCCC2)n1 12282250 DMXCUMWWYRLAFD-UHFFFAOYSA-N 444.579 4.413 0 50 IIAA COc1ccc(CN2CCC(n3nccc3NC(=O)[C@H](OC)c3ccccc3)CC2)cc1C 12712081 OZWCOIALNOIWAE-RUZDIDTESA-N 448.567 4.363 0 50 IIAA O=C(NC1CCCC1)c1ccc(OC2CCN(C(=O)c3cccnc3)CC2)c(Cl)c1 14962822 WRMPBGYRGHHGLA-UHFFFAOYSA-N 427.932 4.091 0 50 IIAA CCOc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C([C@@H](C)O)(c5ccccc54)[C@@H]3C2=O)cc1 15659960 NKLNEMXFGBGNNF-ZVHPROBBSA-N 439.511 4.017 0 50 IIAA O=C(CCC1CCN(C(=O)c2cccc(Cl)c2)CC1)N1CCN(c2ccccc2)CC1 76857438 BFGQNUPQIGSERW-UHFFFAOYSA-N 439.987 4.321 0 50 IIAA CCCc1cc(=O)n(CC(=O)Nc2ccc(OC)c(OC)c2)c(-c2ccc(Cl)cc2)n1 169756979 AYNPLVDXPVOFSM-UHFFFAOYSA-N 441.915 4.172 0 50 IIAA Cc1ccc(O)c(CN2CCC[C@@H](Nc3ccc(NC(=O)OC(C)(C)C)nc3)CC2)n1 170618062 DXBLWQXENKCUBD-QGZVFWFLSA-N 427.549 4.304 0 50 IIAA O=C(CN1CCC(c2cnccn2)CC1)N1N=C(c2cccs2)C[C@@H]1c1cccs1 225570971 GFSWKAFNHHUESX-LJQANCHMSA-N 437.594 4.157 0 50 IIAA Cc1c(C)n(C[C@@H]2CCCO2)c2ncnc(NC(=O)N3CC[C@H](Cc4ccccc4)C3)c12 225679318 NNTHKRCDSYYBQU-RTWAWAEBSA-N 433.556 4.324 0 50 IIAA COc1ccc(-c2cc(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)n[nH]2)c(OC)c1 2325822669 HQPBEANIBGCHSW-UHFFFAOYSA-N 441.915 4.431 0 50 IIAA O=C(O)C[C@H](NC(=O)[C@H]1C[C@@]12CCc1cc(Br)ccc12)c1ccc(F)cc1 2325876051 JFTRNOSWIJCPKG-LVCYWYKZSA-N 432.289 4.124 0 50 IIAA COc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)CSc1nnc(-c2ccco2)n1C 795562 CWXLRSXFVXCDFS-CQSZACIVSA-N 426.542 4.495 0 50 IIAA CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(C(=O)OC)c3)C(=O)[C@H]12 1213405 PTPQOGZOTWYFRY-WUIRLBBUSA-N 437.495 4.434 0 50 IIAA COc1ccc(C(=O)NC(=S)N(Cc2ccccc2)CC2CC2)cc1Br 2871556 BZVWLOKJFVQWQA-UHFFFAOYSA-N 433.371 4.385 0 50 IIAA O=C(NC(=S)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1cccc(Cl)c1 2981966 UBNJJTDUTDWDCH-UHFFFAOYSA-N 425.876 4.340 0 50 IIAA CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21 3833877 XWLXKKNPFMNSFA-HGQWONQESA-N 436.589 4.106 0 50 IIAA biogenic,world CCc1c(O)nc(S[C@H](C)C(=O)Nc2cccc(Cl)c2)n(-c2ccccc2)c1=O 10034987 NAJUCUALPXGDNB-CYBMUJFWSA-N 429.929 4.273 0 50 IIAA CN1CCC(N(C)C(=O)CC[C@H]2CCCN(Cc3cccc(C(F)(F)F)c3)C2)CC1 11840751 WEPHZDNHTGOFBH-GOSISDBHSA-N 425.539 4.250 0 50 IIAA O=S(=O)(c1cccc2cccnc12)N(Cc1cccc(OC[C@@H]2CCOC2)c1)C1CC1 11909793 QNLJWNMZVYWLSL-LJQANCHMSA-N 438.549 4.003 0 50 IIAA COc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3ccc(F)cc3F)C2)c(OC)c1 12592368 ISNNLAQADRSGQO-QGZVFWFLSA-N 432.511 4.291 0 50 IIAA CC(=O)c1ccccc1-c1ccc2c(c1)C[C@@H](CNC(=O)c1ccc3c(c1)OCCO3)O2 14990773 NAMILEMMIBCPHF-FQEVSTJZSA-N 429.472 4.061 0 50 IIAA CCCCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(C)c3)CC2)cc1 16361765 SYKQGOGTNYSIEX-UHFFFAOYSA-N 444.597 4.386 0 50 IIAA CC[C@H]1CCc2c(sc(NC(=O)CCC(=O)O)c2C(=O)NCc2ccc(C)cc2)C1 17096072 RMIWMABRVJLBIW-HNNXBMFYSA-N 428.554 4.305 0 50 IIAA COc1cccc(C(=O)N2CCN(Cc3nc(-c4cccc(Cl)c4)oc3C)CC2)c1 19222389 KNKXIDBXCGIVPB-UHFFFAOYSA-N 425.916 4.270 0 50 IIAA COc1ccc(CN2CCC[C@@H](C(=O)c3ccc(SC)cc3)C2)cc1Cn1cncn1 19740264 XLMAIVRLVJKCJF-HXUWFJFHSA-N 436.581 4.152 0 50 IIAA O=c1ccc2ccc(OCCCN3CCN(Cc4ccccc4C(F)(F)F)CC3)cc2o1 96028217 KTLBZZSNGZQMCR-UHFFFAOYSA-N 446.469 4.399 0 50 IIAA COc1ccc([C@@H]2Sc3[nH]c(=O)sc3[C@H](c3ccc(C)cc3)[C@@H]2C(=O)O)cc1OC 109794956 XKIJYWAZUACIJH-SQNIBIBYSA-N 443.546 4.442 0 50 IIAA CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccc(F)cc3)[C@H](c3ccsc3)C2)c1 170618451 CIZCEWZNHVMIGN-FQEVSTJZSA-N 443.525 4.250 0 50 IIAA COc1cc(OC)c(C2=CCN(C(=O)c3oc4c(c3C)C(=O)CCC4)CC2)c(OC)c1 170623690 NYQPXEJFIOAZET-UHFFFAOYSA-N 425.481 4.062 0 50 IIAA CC1(C)[C@@H](OC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)[C@@H]2CCO[C@H]21 170635074 UJHQVTDISVFIBZ-BMFZPTHFSA-N 432.870 4.327 0 50 IIAA Cc1cc(NC(=O)c2ccccc2Cl)sc1C(=O)N1[C@H](C(N)=O)C[C@@H]2CCCC[C@H]21 241588477 PDNHLPUBXKDLRW-XKQJLSEDSA-N 445.972 4.221 0 50 IIAA CC[C@H](CC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1c1nccn1C)c1ccccc1 328590625 UXXCHQCFFVYXRE-UYAOXDASSA-N 426.561 4.124 0 50 IIAA O=S(=O)(c1ccccc1OC(F)(F)F)N1CCC(c2nc3ccccc3o2)CC1 334162766 RHOUHYZAGHPNLY-UHFFFAOYSA-N 426.416 4.295 0 50 IIAA CC1(C)Cc2c(cnn2-c2ccccc2Cl)CN(C(=O)[C@@H]2C[C@H]3CCCCN3C2)C1 952894490 RGWUXQAFAPNORQ-IEBWSBKVSA-N 426.992 4.311 0 50 IIAA O=C(c1ccc2nc[nH]c2c1)N1CCCOc2cccc(c2)CC[C@@H]2CCCCN2CC1 1857698960 CFXJVDVULKAQCP-QFIPXVFZSA-N 432.568 4.275 0 50 IIAA O=C(NC[C@H]1CCCN(C(=O)c2ccc(-c3cccnc3)s2)C1)c1ccncc1Cl 1875254798 ZQSGOHDPNCQMQY-OAHLLOKOSA-N 440.956 4.141 0 50 IIAA COc1ccc(-c2oc3c(c2CC(=O)NCc2c[nH]nc2C)c(=O)oc2ccccc23)cc1 2049513428 SVKTZTRHYCCYEG-UHFFFAOYSA-N 443.459 4.105 0 50 IIAA C[S@](=O)(=NC(=O)c1cnn(C2CCCC2)c1)C1CCN(C(=O)CC2=CCCCC2)CC1 2332238797 LVIUMCGSJIGARQ-WJOKGBTCSA-N 446.617 4.118 0 50 IIAA COc1ccc(-c2onc(N3CCC[C@H](c4nc(CC(C)C)no4)C3)c2C(=O)O)cc1 2356146962 BXXIXGXDHLMBEE-HNNXBMFYSA-N 426.473 4.014 0 50 IIAA O=C(c1ccc(O)c(F)c1)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCCN1[C@H]2Cc1cccc(F)c1 2356156158 UFJVALHUKJDFRK-FUKQBSRTSA-N 426.507 4.228 0 50 IIAA CCN1CCN(C(=O)c2ccccc2NC(=O)C(c2ccccc2)c2ccccc2)CC1 795694 ORBDZCANZRSPPF-UHFFFAOYSA-N 427.548 4.235 0 50 IIAA COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCC2)c(Cl)c1Cl 802927 UCBBPXVPAVMWOK-UHFFFAOYSA-N 429.325 4.039 0 50 IIAA Cc1cc(OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc(C)c1Br 1131719 ORKQWRWHHZXXSD-UHFFFAOYSA-N 437.765 4.447 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2ccc(F)cc2)cc1 1169233 HSJLZXNMDMGXPW-UHFFFAOYSA-N 446.931 4.299 0 50 IIAA CCn1c(SCC(=O)Nc2ccc(F)cc2F)nc2sc3c(c2c1=O)CCCC3 2382716 OJUKGEQWZNLRPI-UHFFFAOYSA-N 435.521 4.366 0 50 IIAA Cc1cc(C(F)(F)F)nn1C[C@H](C)c1nnc(S)n1-c1cnn(Cc2ccccc2)c1 2808782 LOEFRDRUBKFZQK-ZDUSSCGKSA-N 447.490 4.128 0 50 IIAA O=C(O)c1ccccc1S[C@H]1CC(=O)N(c2ccccc2SC(F)(F)F)C1=O 6142188 QUYKHLNQUPLJIY-AWEZNQCLSA-N 427.425 4.421 0 50 IIAA CCOC(=O)[C@@]1(CCc2ccccc2)CCCN(C(=O)c2ccc(-n3ccnc3)cc2)C1 11819475 IZMQXPGMWIAQGI-AREMUKBSSA-N 431.536 4.291 0 50 IIAA CCN(CC)C[C@@H](O)COc1ccc(CN(Cc2ccccc2)CC2CC2)cc1OC 12431393 IAKGNSVGHIOXDL-XMMPIXPASA-N 426.601 4.189 0 50 IIAA COCCNC(=O)c1nn(CCC(C)C)c2c1CN(Cc1cccc3ccccc13)CC2 14535127 HDUSCKRBJVIMIQ-UHFFFAOYSA-N 434.584 4.017 0 50 IIAA COc1cc(CNCc2cccc(C)c2)ccc1OC[C@@H](O)CN(C)C1CCCCC1 14962671 GWSMDOAHDLUZJU-DEOSSOPVSA-N 426.601 4.298 0 50 IIAA COc1cc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2)ccc1O 15969233 BKGNLSHFTSZWQC-WUMKDDEVSA-N 444.959 4.361 0 50 IIAA biogenic Cc1noc(C)c1COc1ccc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1 20616062 XCHFXRBEOJVPLP-UHFFFAOYSA-N 439.943 4.482 0 50 IIAA O=C(NCCC1=CCCCC1)C1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1 33260406 NNVUMSDJRREOTA-UHFFFAOYSA-N 430.556 4.014 0 50 IIAA COC(=O)c1c(Br)cc(Br)c(NC(=O)[C@@H](C)OCC2CC2)c1C 170617631 DKQOVNPLWGXGEB-SECBINFHSA-N 449.139 4.060 0 50 IIAA Cc1ccc(C(=O)[C@H](C)Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cc2)cc1 239309757 HVICCJPSRQZCRL-ZWQTVMORSA-N 427.500 4.203 0 50 IIAA CC[C@@H](C)[C@H](NC(=O)c1cn(CCOC)c(=O)c2ccccc12)c1nc2ccccc2[nH]1 252493895 NGAWRCOVWGZYQG-ZHRRBRCNSA-N 432.524 4.041 0 50 IIAA Cn1c(COc2ccccc2Cl)nnc1SC[C@H]1CCN(C(=O)c2ccccc2)C1 253398097 LDIJAMUPFAZCRJ-INIZCTEOSA-N 442.972 4.302 0 50 IIAA Cc1cc([C@@H]2CCCN2S(=O)(=O)c2cc(-c3cc(C(F)(F)F)on3)oc2C)on1 1506419768 JLBYYDITLHWUIQ-LBPRGKRZSA-N 431.392 4.084 0 50 IIAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CCN1C(=O)c2ccccc2C1=O 941820 ZGZPICDTQGYPFX-UHFFFAOYSA-N 448.500 4.217 0 50 IIAA aggregator COC(=O)c1ccccc1N[C@@H](NC(=O)c1ccc(OC)cc1)C(Cl)(Cl)Cl 2667008 HYPFLPIGMFAJMS-KRWDZBQOSA-N 431.703 4.020 0 50 IIAA Cc1c(C(=O)NCCc2ccc(Cl)cc2)sc2ncnc(NC[C@@H]3CCCO3)c12 11908816 DAEVMQFAAROEEE-INIZCTEOSA-N 430.961 4.217 0 50 IIAA COCCN(CC1CCN(Cc2ccccc2F)CC1)C(=O)CCc1ccccc1OC 12298199 VUUUBUVLBYUYEP-UHFFFAOYSA-N 442.575 4.154 0 50 IIAA COCCN(Cc1nc2ccc(F)cc2[nH]1)C[C@H]1CCCN(C2Cc3ccccc3C2)C1 12302453 JSZRNQBPFICSCF-LJQANCHMSA-N 436.575 4.030 0 50 IIAA Cc1cc(C)c2c(C(=O)N3CCC4(CC3)C[C@@H]4C(=O)N3C[C@H](C)O[C@H](C)C3)cc(C)nc2c1 14806311 BUGRMIBCCOGXNX-RZUBCFFCSA-N 449.595 4.038 0 50 IIAA COc1ccc(CNCc2cccc(C)c2)cc1OC[C@@H](O)CN(C)Cc1ccccc1 14967660 FXDKAGVRUBUGGU-VWLOTQADSA-N 434.580 4.165 0 50 IIAA COc1cc(CN2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc(OC)c1OC 19789345 HIZXBECURMQHTA-UHFFFAOYSA-N 446.547 4.337 0 50 IIAA Cn1nc(C(=O)N[C@@H]2CCCc3ccccc32)cc1C(=O)N[C@@H]1CCCc2ccccc21 20616814 CIVIYJQAGKQWLB-FGZHOGPDSA-N 428.536 4.035 0 50 IIAA COc1cc(OC)c2cc([C@H]3CC(c4ccccc4)=NN3S(C)(=O)=O)c(Cl)nc2c1 170619981 XZLKYPSVPSAKOY-LJQANCHMSA-N 445.928 4.016 0 50 IIAA O=S(=O)(NC[C@H](c1ccc(F)cc1F)N1CCCC1)c1cc(Cl)ccc1Cl 238950234 XGSIEJKLFVQFRL-QGZVFWFLSA-N 435.323 4.387 0 50 IIAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](OC(=O)CCN5CCOCC5)CC[C@@]43C)[C@@H]1CCC2=O 1772492634 KAKVHSSQEBAXOC-ORVVVVITSA-N 431.617 4.232 0 50 IIAA CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3cccc(C)c3)cc2)cc1 674252 JKNSUIZZSRIXDP-UHFFFAOYSA-N 440.521 4.212 0 50 IIAA COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cnn(C(C)C)c4)cc3n2)c1 1059014 FMCFOOVZSOVXEX-UHFFFAOYSA-N 444.417 4.453 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)Cc2ccc(F)cc2)cc1 2810787 HGAKESQQAXUNQH-LJQANCHMSA-N 440.540 4.202 0 50 IIAA O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21)c1cccnc1 8923635 RRWMYXQMKSNTOR-JOCHJYFZSA-N 427.287 4.396 0 50 IIAA O=C(CCCc1ccccc1)Nc1cccc(N2CCC(N3CCC[C@H](CO)C3)CC2)c1 11972218 UJEIEZLPMOFABI-QHCPKHFHSA-N 435.612 4.321 0 50 IIAA CCOC(=O)N1CCC(N2CCC[C@H](CNC(=O)c3ccc(-c4ccccc4)cc3)C2)CC1 12073537 CGLVJTCCMIKQOD-OAQYLSRUSA-N 449.595 4.416 0 50 IIAA O=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)Nc1ccccc1 15745974 FJSPOMBOKHMRJW-QHCPKHFHSA-N 446.503 4.444 0 50 IIAA O=C(NC[C@H]1CCCN(Cc2nc(-c3ccccc3)no2)C1)c1cccc(C(F)(F)F)c1 23310327 HOMDMBXAVGQCMQ-MRXNPFEDSA-N 444.457 4.397 0 50 IIAA C[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)c2C(=O)NC2CCCC2)C1 239412338 SOLLDPBTSPAZCM-FVQBIDKESA-N 432.586 4.375 0 50 IIAA CCCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccncc4)[C@H]3C2=O)cc1 245326013 IOKLKWPWAMGOPM-WXFUMESZSA-N 443.503 4.312 0 50 IIAA NC(=O)[C@@H]1CCCN(c2ccccc2CNC(=O)c2occc2CSc2ccccc2)C1 1875254541 NCWUMFMFSZLIRP-LJQANCHMSA-N 449.576 4.204 0 50 IIAA Cc1ccc(F)c(/N=c2\scc(-c3cnccn3)n2CCCOC2CCOCC2)c1 1875255794 NBPXXEXTHBKBDP-ROMGYVFFSA-N 428.533 4.272 0 50 IIAA Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)cc1 663902 SXNRLPRDUSWTKX-UHFFFAOYSA-N 426.460 4.053 0 50 IIAA Cc1cc(C(F)F)n2nc(C(=O)Nc3c(C)nn(Cc4ccc(Cl)cc4)c3C)nc2n1 815223 JIAYXNXEQHQJDF-UHFFFAOYSA-N 445.861 4.138 0 50 IIAA Cc1ccc(N(C[C@@H](O)Cn2nc(C)cc2C)S(=O)(=O)c2ccc3ccccc3c2)cc1 895740 WHVQUFOUFLVPRB-DEOSSOPVSA-N 449.576 4.218 0 50 IIAA COc1ccc(C(=O)CSc2nnc([C@H](O)c3ccccc3)n2-c2ccccc2)cc1 1160413 NXRBBZCNYBPWFD-JOCHJYFZSA-N 431.517 4.333 0 50 IIAA O=C(OC[C@H]1CO[C@@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1)c1ccccc1 5349883 OYTQFYBMBBVDPN-LAUBAEHRSA-N 433.291 4.315 0 50 IIAA in-vitro Cc1ccc2c(c1)c1c(c(=O)n(-c3ccccc3C)c(=O)n1Cc1ccccc1F)n2C 8591641 WXQKLEJTSCXIMN-UHFFFAOYSA-N 427.479 4.448 0 50 IIAA Cc1cc(NC(=O)c2sc3nc4c(c(-c5cccs5)c3c2N)CN(C)CC4)no1 9597036 GYFZVURUMASWST-UHFFFAOYSA-N 425.539 4.144 0 50 IIAA Cc1ccc(C2(c3noc(CN4CCC[C@@H](C(=O)c5nccn5C)C4)n3)CCCC2)cc1 12305533 IJSKHOACLOMROS-LJQANCHMSA-N 433.556 4.067 0 50 IIAA COCc1nn2c(nnc3c(=O)n([C@@H]4CCC[C@@H](C)[C@H]4C)ccc32)c1-c1ccc(F)cc1 40392178 GUAXNPTVJIEBCT-SPYBWZPUSA-N 435.503 4.389 0 50 IIAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(C3CC3)nc3ccccc23)CN1CC1CCCCC1 55100453 UYAGDIOHGKJINT-DVECYGJZSA-N 435.568 4.038 0 50 IIAA CCc1ccc(N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccc(C)cc2)cc1 101468225 ZAJNLKHSMRFHBV-SXWKCWPCSA-N 426.582 4.058 0 50 IIAA Cc1ccc2c(c1)nc(CNC(=O)[C@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl)n2C 470348734 YSKLMXOXSAFXAP-LJQANCHMSA-N 445.350 4.110 0 50 IIAA NS(=O)(=O)c1ccc(Nc2nc(-c3cccc(-c4ccccc4)c3)c3ncnc-3[nH]2)cc1 584905004 FUGRWXRQJGJIER-UHFFFAOYSA-N 442.504 4.030 0 50 IIAA in-vitro C[C@@H](NCc1nc(-c2cc(F)c(F)c(F)c2)no1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 754321419 VXNLZVUJLLRECJ-CHWSQXEVSA-N 440.466 4.279 0 50 IIAA CC(=O)Nc1ccc(NC(=O)c2cnn(-c3ccc(Br)cc3)c2C)cc1C 892807461 STICMGHQLIWODT-UHFFFAOYSA-N 427.302 4.462 0 50 IIAA Cc1cc(NC(=O)c2nn(C)c3ccccc23)ccc1NC(=O)c1cnc2n1C[C@@H](C)CC2 1875321381 GWNQBJUUKJXASM-HNNXBMFYSA-N 442.523 4.165 0 50 IIAA O=C(NCc1ccnn1[C@H]1CC1(F)F)N(Cc1cc(Br)ccc1F)C1CC1 1875336635 IWPORSAJKGVTLT-INIZCTEOSA-N 443.267 4.239 0 50 IIAA C[C@H]1CN(C(=O)C23CC4CC(CC(C4)C2)C3)CC[C@@H]1CN=c1[nH]nc(C(C)(C)C)s1 1875336856 OEOFZSJATQLKEQ-FSKYDVOTSA-N 430.662 4.370 0 50 IIAA COc1ccc(C)cc1N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 821458 LOKVKTQUUADPIT-UHFFFAOYSA-N 440.521 4.201 0 50 IIAA COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)o2)cc1 853631 RFVTVPBSLAURBV-UHFFFAOYSA-N 448.298 4.017 0 50 IIAA COc1cc(OC)c([C@H]2SCCN2S(=O)(=O)c2ccc3ccccc3c2)cc1OC 855092 SADQQQZFPQRNDU-JOCHJYFZSA-N 445.562 4.302 0 50 IIAA O=C(CSc1nnc(CNC(=O)c2ccccc2F)n1-c1ccccc1)c1ccccc1 1074704 XFEJYWWXGVRSLQ-UHFFFAOYSA-N 446.507 4.311 0 50 IIAA COc1ccc(CNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 1096442 YPPYZYWXUIUOBB-VWLOTQADSA-N 432.545 4.399 0 50 IIAA COc1ccc(OC)c(NC(=O)C2=C(C)NC(=O)N[C@H]2c2c(OC)ccc3ccccc23)c1 1157019 LVCNXEGERPCDBF-HSZRJFAPSA-N 447.491 4.132 0 50 IIAA CCCOc1ccc(N2C(=O)C=C(Nc3ccc(OC)cc3)C2=O)cc1Br 2450145 ONDUGUKDCQIBLV-UHFFFAOYSA-N 431.286 4.116 0 50 IIAA Cc1cc(C)nc(NC(=N)Nc2cccc(S(=O)(=O)Nc3cccc(Cl)c3)c2)n1 4530236 HJMXUAUMBHXPMG-UHFFFAOYSA-N 430.921 4.006 0 50 IIAA CCCOC(=O)c1cccc(NC(=O)CSc2nnc3cc(C)c4ccccc4n23)c1 8614966 IGVTZFBKESQNHH-UHFFFAOYSA-N 434.521 4.489 0 50 IIAA CC(C)c1cc(C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3Oc3cccnc3)C2)no1 11937727 UUAYXXGCZNRQRF-QGZVFWFLSA-N 434.496 4.476 0 50 IIAA O=C(Nc1ccnn1C1CCN(Cc2cnn(-c3cccc(F)c3)c2)CC1)c1ccccc1 12021261 ROVWNWSBEGYYOE-UHFFFAOYSA-N 444.514 4.297 0 50 IIAA COc1ccc(/C=C/C(=O)N(CCN(C)C)Cc2cc3cccc(C)c3nc2N(C)C)cc1 12166829 AXFMJYKZFJNXJI-NTCAYCPXSA-N 446.595 4.221 0 50 IIAA COCCCNc1ncnc2sc(C(=O)NCc3cccc(C(F)(F)F)c3)c(C)c12 12338120 MCWDQBCPTHASPP-UHFFFAOYSA-N 438.475 4.397 0 50 IIAA O=C(Nc1ccc(-n2cccn2)cc1)[C@H]1CCCCN1Cc1ccccc1Cn1cccn1 12472440 KRSQZIANRNGHON-RUZDIDTESA-N 440.551 4.110 0 50 IIAA O=C(c1cn(C2CCCC2)cc(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)c1=O)N1CCCCC1 14966593 VPGMIBMUZUVWJE-PMACEKPBSA-N 439.600 4.242 0 50 IIAA CC(C)Cc1ccc(CN2CCc3nnc([C@@H](NC(=O)c4ccoc4)C(C)C)n3CC2)cc1 20992818 LEAFFYREVKZLJM-DEOSSOPVSA-N 449.599 4.255 0 50 IIAA CCN(CC)[C@H]1CCN(C(=O)c2ccsc2NC(=O)c2ccc3c(c2)CCCC3)C1 437192242 XBMIAFXFUIUVBE-FQEVSTJZSA-N 425.598 4.436 0 50 IIAA C[C@H]1CCC[C@H]1CNC(=O)N(C)Cc1cccc(Br)c1OCC(C)(C)O 466704823 SGZYUEBYOPYNQL-GJZGRUSLSA-N 427.383 4.176 0 50 IIAA O=C(NC[C@@H]1[C@H]2CCc3ccccc3[C@@H]21)N1CCC(c2n[nH]c(-c3ccccc3)n2)CC1 1875263984 BAYXMNDFRVDQCN-ZLNRFVROSA-N 427.552 4.337 0 50 IIAA O=C(Nc1cccc(-c2cc[nH]n2)c1)C(=O)N[C@@H](COc1ccccc1F)c1ccccc1 1875316649 FHQGEFJRSSITLE-QFIPXVFZSA-N 444.466 4.091 0 50 IIAA CCOc1nc(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)nc(-c2ccccc2)n1 1075463 XIKOAAPFYACKRB-UHFFFAOYSA-N 432.267 4.206 0 50 IIAA Cc1ccc(C(=O)[C@@H](OC(=O)CN2C(=O)c3ccccc3C2=O)c2ccccc2)cc1C 1120687 IGEMPSKFBRPKKI-DEOSSOPVSA-N 427.456 4.067 0 50 IIAA aggregator CCc1ccccc1N(CC(=O)NCCc1ccccc1)S(=O)(=O)c1ccc(C)cc1 2072028 LEGJIEKPKFPFLP-UHFFFAOYSA-N 436.577 4.112 0 50 IIAA CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1cc(OC)c(OC)c(OC)c1 2223309 VYMZFLYEBDFJAM-UHFFFAOYSA-N 442.541 4.030 0 50 IIAA CCc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCc4cnn(C)c4C)c3n2)s1 2794246 HAFUHQPZAHQRIU-UHFFFAOYSA-N 448.474 4.011 0 50 IIAA Cc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3c4c(sc32)CCCC4)cc1 8593471 OIOLBZUBIJTNNC-UHFFFAOYSA-N 445.544 4.040 0 50 IIAA CCn1c(-c2ccccc2F)nc2cc(NC(C)=O)cc(C(=O)N(C)Cc3ccno3)c21 11789870 RQZJVZDIVFIPRN-UHFFFAOYSA-N 435.459 4.081 0 50 IIAA CCOc1cccc(CN2CCC(n3nccc3NC(=O)[C@@H](OC)c3ccccc3)CC2)c1 11844022 RFXLYYHMPUWNTQ-VWLOTQADSA-N 448.567 4.445 0 50 IIAA CC(=O)N1CCCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CC1 11844232 PVAYTXAOLYPAPR-UHFFFAOYSA-N 428.536 4.399 0 50 IIAA CSc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)Cn2nc(C)nc2C)cc1 11996861 NQLHSDOPRGMLKK-DEOSSOPVSA-N 431.565 4.272 0 50 IIAA CCOC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1CN[C@H]1CCOC(C)(C)C1 12055770 BRBRCVSJYMUOEW-KRWDZBQOSA-N 440.569 4.220 0 50 IIAA CC(C)C[C@@]1(C2CCN(C(=O)C3CCCCC3)CC2)NC(=O)N(Cc2cccs2)C1=O 12159360 WWUBKEOPDOFNMB-DEOSSOPVSA-N 445.629 4.404 0 50 IIAA O=C1CC[C@@](CCC(=O)N(CC2CCC2)C[C@@H]2CCCO2)(Cc2ccc(Cl)cc2)N1 12164162 ZABWOEGPHSNUQC-XUZZJYLKSA-N 432.992 4.119 0 50 IIAA O=C(NCCCn1ccc2ccccc21)[C@@H]1CCC(=O)N(CCc2ccc(Cl)cc2)C1 12313961 FDPLHCNFFVCYBQ-OAQYLSRUSA-N 437.971 4.282 0 50 IIAA COc1ccc(N[C@H]2CCCN(C(=O)CCc3nc4ccccc4s3)C2)cc1OC 12448770 YCXQQSUDLOMXEC-KRWDZBQOSA-N 425.554 4.349 0 50 IIAA COc1cccc(N2CCN(C(=O)c3ccc(-c4ccccc4)nc3N3CCCC3)CC2)c1 14998165 XUESRKBHAJPJKA-UHFFFAOYSA-N 442.563 4.320 0 50 IIAA COc1c(Br)cc(C)cc1C(=O)NC(=S)NC12CC3CC(CC(C3)C1)C2 16391971 SYXYCZABZQBPLP-UHFFFAOYSA-N 437.403 4.339 0 50 IIAA CCOC(=O)c1cnn(-c2nc(-c3ccc(OC)cc3)cs2)c1CN1C[C@H]2CC[C@H]1C2 104464890 MRNIJTDGXCIRNL-RDJZCZTQSA-N 438.553 4.165 0 50 IIAA CC(=O)N1CCc2cc(C(=O)[C@H](C)OC(=O)C34C[C@H]5C[C@@H](CC(Cl)(C5)C3)C4)ccc21 222023726 QVSSGDMGBQNZQZ-VQWYXHOYSA-N 429.944 4.288 0 50 IIAA CCCCc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)ccc12 238937391 VAXQAZBOHNLPNM-KZNAEPCWSA-N 443.540 4.219 0 50 IIAA biogenic COC12CC3C[C@@H](C1)C(NC(=O)c1cc(-c4cccnc4)nc4onc(C5CC5)c14)[C@@H](C3)C2 1875252149 PDSISUMTRUKNSM-BVEHUVDYSA-N 444.535 4.486 0 50 IIAA COC12CC3C[C@@H](C1)C(NC(=O)c1ccc4c(c1)C[C@H](c1ccccc1)OC4=O)[C@@H](C3)C2 2325700257 KULKSPPAYYFYIV-USMKCIBLSA-N 431.532 4.464 0 50 IIAA O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)C1CC(c2ccc(Br)cc2)C1 2325877105 JIZIRLLDZAZKPJ-NODKNVJMSA-N 441.325 4.236 0 50 IIAA CS(=O)(=O)c1ccc2nc(NC(=O)COc3ccc(Cl)cc3Cl)sc2c1 708537 PVNXWQPPVGVVFE-UHFFFAOYSA-N 431.322 4.024 0 50 IIAA CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2C)cc1 3137078 BXPXZCZZYPGKHX-UHFFFAOYSA-N 447.520 4.441 0 50 IIAA O=C(CN1CCC(CN2C(=O)c3cccc4cccc(c34)C2=O)CC1)c1ccc(F)cc1 9434035 DFWAFEFBLLXZHX-UHFFFAOYSA-N 430.479 4.170 0 50 IIAA COCCN(CC1CCN(Cc2ccccc2OC)CC1)C(=O)c1ccc(Cl)cc1 11770128 NATRBMQCDMAKAG-UHFFFAOYSA-N 430.976 4.349 0 50 IIAA C[C@@H](CCn1cccn1)NC(=O)c1csc2nc(-c3ccc(C(F)(F)F)cc3)cn12 12317644 UHTHVSKOYVUJLZ-ZDUSSCGKSA-N 433.459 4.487 0 50 IIAA CCOc1ccc(NC(=O)[C@@H]2[C@@H](C(=O)O)ON(c3ccccc3)[C@H]2c2ccccc2)cc1 12411875 LWVYEWWEIPRHFH-VABKMULXSA-N 432.476 4.286 0 50 IIAA Cc1ccc(OCCN(C)C(=O)CCc2nnc(CCc3c[nH]c4ccccc34)o2)cc1 12579403 JJKMZWMMHQCCCQ-UHFFFAOYSA-N 432.524 4.115 0 50 IIAA O=C(c1cccs1)[C@H]1CCCN(C(=O)c2cc(COc3cncc(Cl)c3)on2)C1 12584895 DZJWWCLLRGZYAI-ZDUSSCGKSA-N 431.901 4.099 0 50 IIAA COCCNC(=O)c1ccc(OC2CCN([C@H](C)Cc3ccc(C)cc3)CC2)c(Cl)c1 14979886 MATXLRUQJBJDKV-LJQANCHMSA-N 445.003 4.499 0 50 IIAA CC(C)CNC(=O)c1cn(C2CCCCC2)cc(C(=O)N(C)[C@H](C)c2nccs2)c1=O 15008413 YDCZCKKRXOKMGS-MRXNPFEDSA-N 444.601 4.029 0 50 IIAA O=c1c2c3c(sc2ncn1C1Cc2ccccc2C1)C[C@H](NCc1ccccc1)CC3 20454786 JBGNWRUAJLORDY-HXUWFJFHSA-N 427.573 4.445 0 50 IIAA O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(Cc2ccc(F)cc2Cl)CC1 20613922 KPABVZFMHCZADD-UHFFFAOYSA-N 437.751 4.292 0 50 IIAA Cn1nc(C(F)(F)F)c2cc(C(=O)N3CCN(Cc4cccc(Cl)c4)CC3)sc21 20616165 JHMCSDHMHHIXKX-UHFFFAOYSA-N 442.894 4.265 0 50 IIAA COC(=O)C[C@](C)(NCc1nc(-c2cccc(C(F)(F)F)c2)no1)c1cccc(OC)c1 170607303 YEBGSJDFTUCRCS-NRFANRHFSA-N 449.429 4.332 0 50 IIAA CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=C(C)c3cc(C)ccc3N1[C@H]2C(=O)c1cccs1 245256796 SZHVEPUVIXHIHU-JKLQHZFJSA-N 434.561 4.315 0 50 IIAA O=C(O[C@@H]1CCCCc2c(Br)cccc21)C1CCN(c2cnccn2)CC1 253419329 MSKFBJTUJQHMMO-LJQANCHMSA-N 430.346 4.466 0 50 IIAA N=c1n(CCN2CCCCC2)c2ccccc2n1CC(=O)c1ccc(C(F)(F)F)cc1 253470667 WZZWUZRMQWVBGC-UHFFFAOYSA-N 430.474 4.310 0 50 IIAA CCOc1cc(C(=O)NC(=S)Nc2ccc(OC)cc2OC)cc(OCC)c1OCC 8986018 LKPREXUXOFTVFF-UHFFFAOYSA-N 448.541 4.027 0 50 IIAA O=C(c1cc(COc2ccc(-n3cncn3)cc2)on1)N1CCC[C@@H](c2ccccc2)CC1 11816680 TTZRSSFVDDZLHY-HXUWFJFHSA-N 443.507 4.244 0 50 IIAA C[C@H]1CCCCN1C(=O)c1cc(NC(=O)C2CCC2)c2c(c1)nc(-c1ccncc1)n2C 12099850 XTSKPKTUFUXDTD-INIZCTEOSA-N 431.540 4.389 0 50 IIAA COc1ccc(CCN2CCC[C@@H](CN(C)Cc3nccn3-c3ccc(OC)cc3)C2)cc1 12305549 MSXOGDVODIPYEA-QHCPKHFHSA-N 448.611 4.276 0 50 IIAA CCCN1CCC(N(CC2CCN(Cc3ccccc3F)CC2)C[C@H]2CCCO2)CC1 12385928 RZHBAEFXTJLHNS-RUZDIDTESA-N 431.640 4.393 0 50 IIAA COc1ccc(CCc2nnc(CCC(=O)NCc3ccc(C(F)(F)F)cc3)o2)cc1 14954345 SLFGFRWHHPNWOS-UHFFFAOYSA-N 433.430 4.131 0 50 IIAA CN(C)c1ncc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4)nc3)CC2)s1 15065833 KJNUVKCDELLSPS-UHFFFAOYSA-N 437.569 4.247 0 50 IIAA Cc1ccc(CNC(=O)c2c(NC(=O)CCCC(=O)O)sc3c2CC[C@@H](C)C3)cc1 17096027 PZSZJXGDMKPIAE-OAHLLOKOSA-N 428.554 4.305 0 50 IIAA CCc1c(C)sc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c1C(=O)NCc1ccccc1 17096052 GEIYOMMLXANXFA-ROUUACIJSA-N 428.554 4.378 0 50 IIAA Cc1ccc(C)c(OCn2ccc(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)n2)c1 20044893 LKOYMHSIARRTLS-UHFFFAOYSA-N 438.959 4.148 0 50 IIAA CNC(=O)[C@@H]1C[C@@H](NCc2cccc(C)c2)CN1CC(c1ccccc1)c1ccccc1 20272477 MFPMIIUMQFCELB-VPUSJEBWSA-N 427.592 4.106 0 50 IIAA COc1cc(-c2cc(C(F)(F)F)c3c(C)nn(CC(=O)O)c3n2)ccc1OC(F)F 20604462 RGDQNBXBYUKSKV-UHFFFAOYSA-N 431.317 4.120 0 50 IIAA C[C@H](NC(=O)c1cccc(-c2cnc3nc(O)n(C)c3c2)c1)c1ccccc1-n1cccn1 475243375 RANQNYAMTMJUSR-INIZCTEOSA-N 438.491 4.018 0 50 IIAA CC(C)(C)OC(=O)N1C[C@H](Nc2cccc(-n3cnc4ccccc43)n2)CC(F)(F)C1 952883144 YCEIMLHSWILNGB-OAHLLOKOSA-N 429.471 4.477 0 50 IIAA COc1cc(-c2onc(N[C@H](C)CN3CCc4ccccc4C3)c2C(=O)O)ccc1F 1704303110 FARBOBSVWDFRNB-CQSZACIVSA-N 425.460 4.046 0 50 IIAA CN(C)C[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 626529 XUBJEDZHBUPBKL-CYBMUJFWSA-N 426.152 4.242 0 50 IIAA in-vitro O=C(CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)Nc1cccc(Cl)c1 990757 ZBNFTUZGCZOBCV-MXXWWZHRSA-N 442.902 4.171 0 50 IIAA Cc1cc(C)c2nc3s/c(=C/c4ccc(-c5ccc6c(c5)COC6=O)o4)c(=O)n3c2c1 6459188 NGCBEZVOGGDUQX-KEBDBYFISA-N 428.469 4.004 0 50 IIAA COc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)cc1OC 6530779 WCWDNUBYUCFOAT-QFIPXVFZSA-N 428.444 4.263 0 50 IIAA O=C(/C=C/c1ccccc1)N[C@H](NC(=S)Nc1cccc(O)c1)C(Cl)(Cl)Cl 8690331 DJPDDSIKUXLTGV-ZNFPLGDCSA-N 444.771 4.205 0 50 IIAA CC(C)c1cc(C(=O)N(CC2CCN(Cc3ccccc3F)CC2)C[C@@H]2CCCO2)on1 11873740 NBCBLSSBMTWUQO-NRFANRHFSA-N 443.563 4.471 0 50 IIAA O=C(c1nccc2ccccc12)N1CCC[C@H](N2CCN(c3cccc(Cl)c3)CC2)C1 12315541 RSQLXMPOHCIGNX-QFIPXVFZSA-N 434.971 4.315 0 50 IIAA COc1ccc(OC2CCN(C(=O)C3CC3)CC2)c(C(=O)NCc2ccc(Cl)s2)c1 12430447 XEBFWQXGFCOEGK-UHFFFAOYSA-N 448.972 4.120 0 50 IIAA O=C(C1CCN(C2CCN(Cc3nc(-c4ccccc4)cs3)CC2)CC1)N1CCCC1 12437804 INOXNTNJCCXPQA-UHFFFAOYSA-N 438.641 4.109 0 50 IIAA C[C@H](CCn1cccn1)N1CCC(Oc2cc(Cl)ccc2C(=O)N2CCCCC2)CC1 12455331 PRHAQUOAPVYFPZ-LJQANCHMSA-N 445.007 4.485 0 50 IIAA COC(=O)c1c(NC(=O)C2CCC2)c2cc(NCC(C)C)cnc2n1CCc1ccccn1 14534335 QZFXZKTXILVXEL-UHFFFAOYSA-N 449.555 4.267 0 50 IIAA COc1ccc(CN2CCc3sccc3C2)cc1OC[C@@H](O)CN1CCCCCCC1 14955903 BAOGVFBCVGCISF-QFIPXVFZSA-N 444.641 4.321 0 50 IIAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)[C@@H]2Cc4ccccc4O2)C3)s1 14989891 IBENAUYBJHBGBU-PXNSSMCTSA-N 437.492 4.180 0 50 IIAA CCOCCCNC(=O)c1sc2ncnc(NCCc3c[nH]c4ccccc34)c2c1C 15006241 KITAIZOPYCQAJU-UHFFFAOYSA-N 437.569 4.292 0 50 IIAA Cc1nonc1[C@H]1CCCN1Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2 15064202 UEYAXQUWTJFIRA-HXUWFJFHSA-N 429.480 4.297 0 50 IIAA CCn1nc(C)c(CN(CCN2CCCCC2)C[C@@H]2CCCN(C3CCCC3)C2)c1C 20779665 QGQPPCCAXYRVRU-DEOSSOPVSA-N 429.697 4.462 0 50 IIAA COc1ccc(-c2cc(N3CCC[C@H](NC(=O)Cc4c(F)cccc4Cl)C3)[nH]n2)cc1 169753808 SGUBBUAGMVIVHX-INIZCTEOSA-N 442.922 4.206 0 50 IIAA O=C(c1ccc2c(c1)OCO2)N(Cc1ccc(OC[C@@H]2CCOC2)cc1)Cc1cccnc1 299759169 AKKHQAQBMBCFCZ-OAQYLSRUSA-N 446.503 4.068 0 50 IIAA COc1ccc(Nc2nc(C(=O)N[C@@H](C)c3cccc(N4CCOC4=O)c3)cs2)cc1 743322296 MYIZJELFQRQTOL-AWEZNQCLSA-N 438.509 4.343 0 50 IIAA C[C@]1(c2ccc(C(F)(F)F)cc2)CCCN1C(=O)[C@H]1CCCN(C(=O)c2ccncc2)C1 1438538199 IWVFNZQJELZKNH-FDDCHVKYSA-N 445.485 4.490 0 50 IIAA COc1ccc(Cl)cc1[C@H](C(=O)O)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1 1506426643 JRTNVZXRCDLRNO-GOSISDBHSA-N 443.849 4.477 0 50 IIAA C[C@H](N=c1[nH]cnc2cc(I)sc12)c1ccn(-c2ccccc2)n1 1875328714 IXUOFDBDUBMJHY-NSHDSACASA-N 447.305 4.077 0 50 IIAA O=C1[C@@H](N2CCC(c3c[nH]c4ncccc34)CC2)CCN1c1cccc(Br)c1 1875331272 BLXGXIHTFMYBPX-FQEVSTJZSA-N 439.357 4.310 0 50 IIAA CC(C)c1nc(N2CC3(CC3)C[C@@H]2CNC(=O)c2cncc3ccccc23)c2cc[nH]c2n1 2325894993 IUIFLEXFDSDNLM-GOSISDBHSA-N 440.551 4.418 0 50 IIAA C[S@](=O)(=NC(=O)c1cc(C(F)(F)F)ccc1F)C1CCN(C(=O)CC2CCC2)CC1 2332238681 HQHDMROMCMNDFP-SSEXGKCCSA-N 448.482 4.264 0 50 IIAA COc1ccccc1NC(=O)c1ccccc1NC(=O)c1cc(OC)c(OC)c(OC)c1 643380 RCCQLDRURFMGGI-UHFFFAOYSA-N 436.464 4.226 0 50 IIAA CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1Cl 869405 ZFAIKVOZOYSWQV-UHFFFAOYSA-N 441.258 4.417 0 50 IIAA CCN(C[C@@H](O)Cn1c2ccccc2c2ccccc21)S(=O)(=O)c1ccc(F)cc1 1124352 QDEVWCZXVACUBB-GOSISDBHSA-N 426.513 4.005 0 50 IIAA COc1ccc([C@@H]2[C@H](C(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3C(=O)N2C)cc1 3657733 SMHZNGWQWIMYKF-DNQXCXABSA-N 444.487 4.016 0 50 IIAA O=C(N[C@@H](Cc1ccccc1)C(=O)NCCSc1ccccc1)OCc1ccccc1 8439745 ABCMQTGVZXQMGX-QHCPKHFHSA-N 434.561 4.433 0 50 IIAA COc1cccc(C(=O)N(Cc2cccc(OC[C@H]3CCOC3)c2)Cc2ccccn2)c1 11909445 RULLZIXARLUAEW-NRFANRHFSA-N 432.520 4.348 0 50 IIAA CN1CCC(Oc2ccc(NC(=O)C3CCN(Cc4ccccc4F)CC3)cc2)CC1 67621739 OHBABWMYGLZQGN-UHFFFAOYSA-N 425.548 4.149 0 50 IIAA Cc1cc(S(=O)(=O)Nc2cccc(Cl)c2S(=O)(=O)C(C)C)c(Cl)cc1F 225398486 CDBVKPRMICUOBO-UHFFFAOYSA-N 440.345 4.424 0 50 IIAA O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 229991987 HROKOPSLEPNVPX-YSFYHYPLSA-N 444.487 4.286 0 50 IIAA CCCc1cc(=O)oc2cc(O[C@H](C)C(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)c(Cl)cc12 238882038 BXLNVDYRMWRFQD-RBSFLKMASA-N 449.931 4.173 0 50 IIAA biogenic CC(=O)[C@@H]1[C@H](C(=O)c2ccncc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=C(C)c3ccccc3N12 252517672 OJNVTMSOKHBJLS-PAHOUZJPSA-N 449.510 4.034 0 50 IIAA C/C=C/C=C/C(=O)Nc1ccc(C(=O)OC[C@H]2CC(=O)N(CCc3ccccc3)C2)cc1 253426352 ZIJUIGAUCSJHAK-XKCTZHPGSA-N 432.520 4.005 0 50 IIAA Cc1sc([C@H]2COCCN2C(=O)OC(C)(C)C)nc1-c1ccc2c(c1)N=C(O)CO2 328598314 LEHBSAZGJIXILU-OAHLLOKOSA-N 431.514 4.407 0 50 IIAA O=C(Nc1nnc(SCc2cccs2)s1)[C@H]1CC(=O)N(c2ccccc2F)C1 498831229 NNPZHFIRDVGXPE-NSHDSACASA-N 434.543 4.023 0 50 IIAA COc1ccc(C2=NN(C(=O)CCCC(=O)O)[C@@H](c3cc4ccccc4o3)C2)cc1OC 1875389000 XWOJRUPWALFQAN-GOSISDBHSA-N 436.464 4.383 0 50 IIAA CCOC(=O)CSc1nnc(-c2ccc(OC)cc2)n1-c1ccc(Br)cc1 639152 DXAKFBDCAFLFJH-UHFFFAOYSA-N 448.342 4.361 0 50 IIAA CS(=O)(=O)N(CC(=O)Nc1ccc(F)c(Cl)c1)c1ccc(Cl)c(Cl)c1 1112320 PFHCHPZKNUDVFD-UHFFFAOYSA-N 425.696 4.191 0 50 IIAA COc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(C)cc2Br)cc1 1146265 XICBOJHSFVQVPQ-UHFFFAOYSA-N 447.358 4.386 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)Cc2ccc(F)cc2)cc1 1161185 JUVLBBXFNUSCGH-UHFFFAOYSA-N 432.561 4.164 0 50 IIAA Cc1ccccc1NS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(C(=O)O)c2)c1 6166183 XRUODOGKGCLOAZ-UHFFFAOYSA-N 444.896 4.400 0 50 IIAA CCOc1ccc(C(=O)NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1Br 9252480 GRHDQKVPNJSPRQ-UHFFFAOYSA-N 437.403 4.421 0 50 IIAA CCN(Cc1ccccc1)Cc1cnc(S(=O)(=O)C(C)C)n1Cc1ccccc1F 11664178 DZGKBZTVPZHEAN-UHFFFAOYSA-N 429.561 4.275 0 50 IIAA CCOC(=O)c1ccc(CN2C(=O)CC[C@@H]2CCNCc2cccc(C(F)(F)F)c2)o1 12193734 NGSWKHXPDDLAGC-QGZVFWFLSA-N 438.446 4.146 0 50 IIAA CCn1nc(C)c(-c2cc(C(=O)O)n3nc4nc(C(F)(F)F)cc(C5CC5)c4c3n2)c1C 13645566 PRHUBGYPCDEYSW-UHFFFAOYSA-N 444.417 4.372 0 50 IIAA COc1cc(/C=C/CN2CCCN(c3nc(C)c4cc(C)c(C)cc4n3)CC2)ccc1O 14980271 JRCFHSBEDQJSOH-FNORWQNLSA-N 432.568 4.495 0 50 IIAA CCc1c(C)sc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c1C(=O)Nc1ccccc1OC 19636223 AEBPFNHYDOBBQN-JKSUJKDBSA-N 442.537 4.485 0 50 IIAA COc1cc(CN(C)C[C@@H]2CCCN(CCc3ccc(Cl)cc3)C2)cc2c1OCO2 55199436 GNFMQELJCHPAIP-IBGZPJMESA-N 430.976 4.464 0 50 IIAA C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)c1cccc(CSc2nccn2C)c1 170601389 FBCQVUBJENOWBJ-APWZRJJASA-N 444.601 4.088 0 50 IIAA C[C@@H]1C[C@H]1C(=O)Nc1cccc(C(=O)N2CCC[C@@H](c3nc(-c4cccc(F)c4)no3)C2)c1 228542902 IGGXFDHOSSHYLX-FQELHTAISA-N 448.498 4.490 0 50 IIAA O=C(NCCCOC1CCCCC1)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1ccc(F)cc1 247385507 KCSIKRRYSPOGPN-PMOQBDJRSA-N 430.564 4.455 0 50 IIAA CC[C@@H](OC(=O)[C@@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)Nc1ccc(OC)cc1 390832731 SBOBQFWAJXRXNE-PKTZIBPZSA-N 446.503 4.127 0 50 IIAA CNC(=O)c1cccc(NC(=O)c2cc(-c3cc(C)sc3C)nc3c2cnn3C(C)C)n1 2325747534 MUAYUFGGYJGNSQ-UHFFFAOYSA-N 448.552 4.364 0 50 IIAA Cc1ccc(C(C)C)c(OCC(=O)NS(=O)(=O)c2csc(-c3ccccc3)n2)c1 2325866449 LGARXIVJXSPVNS-UHFFFAOYSA-N 430.551 4.126 0 50 IIAA CN(C)C(=O)c1ccc(OC2CCN(C(=O)c3ccc(-c4ccsc4)cc3)CC2)nc1 2325875867 DIMZDSQGCZGKNF-UHFFFAOYSA-N 435.549 4.196 0 50 IIAA O=C(O)c1ccccc1CS(=O)(=O)N[C@@H](c1ccc(F)cc1)c1ccccc1Cl 2325876431 VKPAESWGXOUGEH-FQEVSTJZSA-N 433.888 4.386 0 50 IIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)c2ccccc2)cc1 786655 XKNMVSDZOAIMDR-UHFFFAOYSA-N 430.913 4.183 0 50 IIAA O=C1C(Nc2ccc3c(c2)OCCO3)=C[C@@H](c2ccccc2)N1c1ccc2c(c1)OCCO2 1151346 JISKSBBOFSLEJL-NRFANRHFSA-N 442.471 4.313 0 50 IIAA CC[C@H](NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)Nc1cccc(OC)c1 1174809 CTCUUWMRSZVDDQ-NRFANRHFSA-N 431.492 4.095 0 50 IIAA Cc1ccc(C(=O)c2ccc(Br)cc2)cc1S(=O)(=O)NCc1ccccc1 1196817 DASAGIZWWJFNNY-UHFFFAOYSA-N 444.350 4.467 0 50 IIAA COc1ccc(NC(=O)N(Cc2ccc(F)cc2)[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1 1442466 IBILCJUUNKXQRV-JOCHJYFZSA-N 447.466 4.201 0 50 IIAA COc1cc2c(cc1NC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1)oc1ccccc12 2848106 OCMJSFKEPKBDGD-UHFFFAOYSA-N 438.505 4.162 0 50 IIAA CCOC(=O)C1=CN([C@@H](C)c2ccccc2)C=C(C(=O)OCC)C1c1ccc2c(c1)OCO2 2881200 ZGRBFZZHBGBXHY-KRWDZBQOSA-N 449.503 4.470 0 50 IIAA CC[C@H]1CN(C(=O)N2CCC(C(=O)NCCc3ccccc3C)CC2)c2ccccc2O1 8588558 XMYGRELGBNUREI-QFIPXVFZSA-N 435.568 4.163 0 50 IIAA CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3cccs3)[C@@H](c3cccs3)C2)cc1 9392166 VXDBJYAGZMJPLZ-MRXNPFEDSA-N 431.564 4.173 0 50 IIAA CC(C)Cn1c(CNC(=O)/C=C/c2cccc(F)c2)nnc1SCc1ccncc1 11790179 UYVUUUBLMYDDGT-VOTSOKGWSA-N 425.533 4.090 0 50 IIAA CCn1nc(C)cc1C(=O)NC[C@@H]1Cc2cc(F)cc(-c3ccc(C(C)=O)s3)c2O1 14987500 WNQYUWQEFHLLFI-INIZCTEOSA-N 427.501 4.015 0 50 IIAA Cc1ccc(CN2CC[C@H](N3CCN(c4nc5ccccc5s4)CC3)CCC2=O)cc1 15003164 ADIFSPPRFDOTON-OAQYLSRUSA-N 434.609 4.308 0 50 IIAA O=C(C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc21)c1cccnc1 16488366 JSACKCISNROKEE-JOCHJYFZSA-N 427.287 4.396 0 50 IIAA COc1ccccc1CCn1cnc2sc3c(c2c1=O)CC[C@H](NCc1ccccc1)C3 23128528 QHYNXKMFXHDERR-FQEVSTJZSA-N 445.588 4.356 0 50 IIAA CCOC(=O)[C@H](c1ccc(Cl)cc1)N(CC(=O)Nc1ccc(NC(C)=O)cc1)C1CC1 225667812 NBGRDDGMQHUPRV-QFIPXVFZSA-N 443.931 4.006 0 50 IIAA Cc1cc(C)cc(Oc2ccc(NC(=O)CN3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)c1 239306175 GNDAFRZAQMYYKD-JKNIEJROSA-N 442.515 4.087 0 50 IIAA O=c1c2cc(-c3cccc(Br)c3)nn2ccn1C[C@H](O)c1ccc(Cl)cc1 263617663 OXQIWMXDOHPFGD-IBGZPJMESA-N 444.716 4.313 0 50 IIAA CN1C(=O)COc2ccc(NC(=O)NC[C@H]3CC4c5ccccc5C3c3ccccc34)cc21 438851508 YHTKEZNHAXHYGB-MTLSGOKSSA-N 439.515 4.461 0 50 IIAA Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)c1nn(-c2ccc(F)c(F)c2)c2c1CCC2 916043170 LNQRDWQUWPGHFG-WMZHIEFXSA-N 448.517 4.396 0 50 IIAA Cc1nc(C)c(C(=O)N2CCC3(CC2)OCCc2cc(-c4cccnc4O)sc23)s1 1857717058 LRJIZOATBVBIPB-UHFFFAOYSA-N 441.578 4.293 0 50 IIAA O=C(NCc1ccc2c(=O)cc[nH]c2c1)c1cnn2c(-c3ccccc3)cc(C(F)F)nc12 1875332160 HWMIBPOZMLNYIO-UHFFFAOYSA-N 445.429 4.105 0 50 IIAA CC[C@H](Cc1ccccc1C)c1nc(-c2cscn2)nn1[C@H]1CCCS(=O)(=O)C1 1875348475 SBUMPMNPQLHEMC-AEFFLSMTSA-N 430.599 4.196 0 50 IIAA CC[C@@H](Oc1ccccc1)C(=O)NC1CCC(NC(=O)[C@@H](CC)Oc2ccccc2)CC1 695663 IMDCXNKHQBOCER-KBTIEJEYSA-N 438.568 4.245 0 50 IIAA COc1ccccc1N(CC(=O)Nc1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1 1063370 RAXXTQRZMMPJLW-UHFFFAOYSA-N 448.903 4.322 0 50 IIAA CCOC(=O)c1oc2cc(OC(=O)c3ccco3)ccc2c(=O)c1-c1ccccc1OC 1128400 IQXNLNQTVZWARF-UHFFFAOYSA-N 434.400 4.458 0 50 IIAA biogenic O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)N1CCCCCC1 1162537 QVKYYVYTUTZNKD-UHFFFAOYSA-N 438.952 4.073 0 50 IIAA CC[C@@H](NC(=O)CCc1c(C)c2cc3c(-c4ccccc4)coc3cc2oc1=O)C(=O)O 2103370 HBFBIDWOAUFXJU-HXUWFJFHSA-N 433.460 4.427 0 50 IIAA biogenic CC(C)NS(=O)(=O)c1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1 8722790 RIYVZLFFWFYEJM-UHFFFAOYSA-N 445.368 4.478 0 50 IIAA Cc1ccccc1CCN1CCC(CN(C(=O)CN2CCCCC2=O)C2CCCC2)CC1 11718272 NGTHQCZFMXJGOT-UHFFFAOYSA-N 439.644 4.033 0 50 IIAA CN(CCOc1ccccc1)C(=O)CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1 12024293 MANSJWRWHXSEFK-UHFFFAOYSA-N 433.430 4.149 0 50 IIAA C[C@H](CN1CCC2(CC1)C[C@@H]2C(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1 12203290 HIFKRXUOZDUXHG-ZEQKJWHPSA-N 431.624 4.237 0 50 IIAA O=C(c1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C(=O)c2cc3ncccn3n2)C1 14953635 IZLYTXKXJGXLCT-LJQANCHMSA-N 426.476 4.257 0 50 IIAA COc1ccccc1CNc1ncnc2sc(C(=O)N[C@H]3CCOC(C)(C)C3)c(C)c12 14981530 DVZCQQNQHMMOAX-INIZCTEOSA-N 440.569 4.308 0 50 IIAA O=C(CSc1nnc(NC(=O)c2ccc(Cl)c(Cl)c2)s1)NCc1ccco1 16192602 LJZOXAAHOLLQME-UHFFFAOYSA-N 443.337 4.099 0 50 IIAA CCOc1ccc(CN2CCN(Cc3cnc(-c4ccccc4)s3)C[C@@H]2CCO)cc1 97259304 ZMNCFUGXZWTEJY-QFIPXVFZSA-N 437.609 4.278 0 50 IIAA c1ccc(CO[C@@H]2[C@@H](OCc3ccccc3)[C@H]3OC[C@@H](O3)[C@H]2OCc2ccccc2)cc1 100058924 JSRSLTCFTYHIRT-SEFGFODJSA-N 432.516 4.498 0 50 IIAA biogenic O=S(=O)(N[C@@H](Cn1cnc2ccccc21)c1ccc(F)cc1)c1cc(F)c(F)cc1F 170621856 RSTUYDQMMOOVDO-IBGZPJMESA-N 449.429 4.313 0 50 IIAA COc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2ON1c1ccccc1 226983507 HKVSAYZUUFBPRN-BHDDXSALSA-N 434.879 4.400 0 50 IIAA CC(=O)Nc1ccc(C)cc1N(CC(=O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 230138546 YMKHHXUKPWJJMU-UHFFFAOYSA-N 436.533 4.340 0 50 IIAA CC(C)N1CCC[C@H]1CNC(=O)c1cn(C2CCCC2)c(=O)c2c1c1ccccc1n2C 257355169 OEYYOVRNPJSWTO-IBGZPJMESA-N 434.584 4.211 0 50 IIAA CC[C@@H](NC(=O)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1)c1ccccc1 261135793 LZLQWVSFCFCTJH-NJDAHSKKSA-N 443.551 4.479 0 50 IIAA CC(C)(C)OC(=O)N[C@@H]1CN(c2cc(-c3ccccc3)nc3ccnn23)C[C@H]1C(F)(F)F 1307211748 LAADPZOUJSGGFL-NVXWUHKLSA-N 447.461 4.288 0 50 IIAA CCOC(=O)c1cnn2ccc(NC(=O)COc3ccc(Oc4ccccc4)cc3)cc12 1463032406 HHOZNRYMJUATNL-UHFFFAOYSA-N 431.448 4.321 0 50 IIAA CC(=O)N[C@@H](CC(=O)N(CC[C@H](O)c1ccccc1)Cc1ccccc1)c1cccs1 1875334330 KGWXDAXJDGODTE-GOTSBHOMSA-N 436.577 4.468 0 50 IIAA C[C@H]1CN(Cc2ccccn2)CC[C@H]1NC(=O)c1ccc2c(c1)ncn2Cc1ccccc1 2325732146 LEBQYJZPRHUHMA-GBXCKJPGSA-N 439.563 4.120 0 50 IIAA C[C@H](c1ccccc1)N1C[C@@H](C(=O)N2CC(Cc3cccc(Br)c3)C2)CC1=O 2325819430 DRWQXAGPTDQYDH-UZLBHIALSA-N 441.369 4.060 0 50 IIAA C[C@@H](C1CC1)n1cc(NC(=O)C(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)cn1 2325820145 BIJKEDYTVMFJPC-ZDUSSCGKSA-N 435.355 4.381 0 50 IIAA CC(C)[C@@H]1C[C@H](CC(=O)N=[S@@](C)(=O)C2CCN(C(=O)CCCC3CC3)CC2)CCO1 2332238812 MUXOIWHIWZQOAE-RIVJBLOCSA-N 440.650 4.023 0 50 IIAA COc1ccc(NC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1 1061222 IYTCDFMOLIRBNU-GOSISDBHSA-N 443.503 4.248 0 50 IIAA Cc1cc(C)cc(OCC(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)c1 1117921 PXRHLWDEXHARSY-UHFFFAOYSA-N 438.549 4.142 0 50 IIAA CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(OC)cc2)sc2c1CC[C@@H](C)C2 1187933 CHIJJZHURLMPAH-GFCCVEGCSA-N 432.567 4.185 0 50 IIAA O=C1S/C(=C/c2ccccc2)C(=O)N1CNc1ccc(I)cc1 1205038 MCDJQHQCVHCWJZ-XNTDXEJSSA-N 436.274 4.397 0 50 IIAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NCC=C(C)C)cc12 14748891 SOVSRNBTAXLCKN-WMZOPIPTSA-N 442.560 4.365 0 50 IIAA CCN(Cc1ccccc1)C(=O)c1cn(C(C)C)cc(C(=O)N[C@H](C)c2ccco2)c1=O 14981609 HHTSKLJEVRPVSR-GOSISDBHSA-N 435.524 4.176 0 50 IIAA CC(C)n1cc(C(=O)NCCC2=CCCCC2)c(=O)c(C(=O)N[C@@H](C)c2ccco2)c1 15000032 UKXDCWPFSYMZKH-KRWDZBQOSA-N 425.529 4.134 0 50 IIAA COC(=O)c1ccc(-c2noc(CN(C)Cc3csc(-c4cccs4)n3)n2)cc1 19739884 ISTSSNJQGFYUJV-UHFFFAOYSA-N 426.523 4.340 0 50 IIAA O=C(/C=C\c1ccccc1)N[C@H](NC(=S)Nc1ccccc1O)C(Cl)(Cl)Cl 33387668 HBUKBRDASJYJQI-BLIJAFNYSA-N 444.771 4.205 0 50 IIAA COc1cccc(CN2CCC[C@]3(CCN(C(=O)c4ccc(-n5ccnc5)cc4)C3)C2)c1 76882941 OHTRRWPVXDDVQP-SANMLTNESA-N 430.552 4.009 0 50 IIAA CC(C)c1csc2nc([C@H]3CC(=O)N(c4ccc(Br)cc4)C3)[nH]c(=O)c12 170596420 BWUYAQMVANBARO-NSHDSACASA-N 432.343 4.391 0 50 IIAA CCCN(C(=O)c1ccc(OC(F)F)c(OC)c1)C1CCN(c2cc(C)nc(C)n2)CC1 170626673 LWMCHNACXQUSFZ-UHFFFAOYSA-N 448.514 4.225 0 50 IIAA O=C(O)c1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@H]2ON1c1ccccc1 245311675 PYZFNPKDFMBVOX-HBMCJLEFSA-N 448.862 4.089 0 50 IIAA C[C@@H](NC(=O)N1CCC(Oc2ccc(F)cc2F)CC1)c1ccc(Br)cn1 475237716 YISLEGVFVRLBMR-GFCCVEGCSA-N 440.288 4.436 0 50 IIAA CN1C(=O)c2ccccc2[C@H]1CNC(=O)Nc1nnc(-c2ccc(C(F)(F)F)cc2)s1 1467139641 MXXIHPKILITYOE-OAHLLOKOSA-N 447.442 4.172 0 50 IIAA CN(CC(=O)NCC1(c2ccc(C(C)(C)C)cc2)CC1)S(=O)(=O)c1ccc(Cl)cc1 1875361938 ISQCKSSPCZYSSI-UHFFFAOYSA-N 449.016 4.106 0 50 IIAA O=C(CN1Cc2ccccc2O[C@@H](c2ccsc2)C1)N[C@H](c1cccnc1)C(F)(F)F 2356096820 SORAVFXPCPAUOQ-TZIWHRDSSA-N 447.482 4.499 0 50 IIAA Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(F)(F)F)CC2)cc1 791623 FRCQAKYVXIAADE-UHFFFAOYSA-N 426.460 4.053 0 50 IIAA CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCCCCC3)cc2)cc1 2861521 QMDYFOWGBMRUSV-UHFFFAOYSA-N 428.598 4.479 0 50 IIAA COc1cc(NC(=O)[C@H](C)Sc2nnnn2-c2c(C)cccc2C)c(OC)cc1Cl 2869279 PEQDEAURFPYCHR-ZDUSSCGKSA-N 447.948 4.069 0 50 IIAA COc1ccc(OC)c(-c2nc(NC(=O)c3cc(OC)c(OC)c(OC)c3)sc2C)c1 2982383 CSLMAOGNSJGVMG-UHFFFAOYSA-N 444.509 4.414 0 50 IIAA COc1ccccc1N1CCN(C2CCN(C(=O)c3cccc4ccccc34)CC2)CC1 4703424 SFKAPQSOGLVDOH-UHFFFAOYSA-N 429.564 4.275 0 50 IIAA CCOc1ccc(N2C(=O)N(c3ccc(Cl)c(Cl)c3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 9971669 YHAYBJSGETZUHA-MSOLQXFVSA-N 441.336 4.004 0 50 IIAA CC(=O)c1ccc(N2CCN([C@@H]3CCC(=O)N(Cc4cccc(Cl)c4)CC3)CC2)cc1 11790325 HNCLOIBCIONQMK-XMMPIXPASA-N 439.987 4.246 0 50 IIAA CCOC(=O)[C@@]1(Cc2ccc(F)cc2)CCCN(C(=O)c2cccc(-n3cccn3)c2)C1 11818025 IFJTUJKIXJXBIH-RUZDIDTESA-N 435.499 4.040 0 50 IIAA COCCn1c(CN(C)[C@@H](C)c2cccs2)cnc1S(=O)(=O)CC1CCCCC1 12306455 JTEMWURFKCTOEH-KRWDZBQOSA-N 439.647 4.138 0 50 IIAA O=C(NC1CCCC1)c1ccc(OC2CCN(CCCn3cccn3)CC2)c(Cl)c1 12718653 FQLKXPWPTFHZNQ-UHFFFAOYSA-N 430.980 4.142 0 50 IIAA O=C(Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1)c1cccnc1 13518532 XENLESTWHKOXFA-UHFFFAOYSA-N 426.476 4.043 0 50 IIAA CC(C)Cc1ccc(CN2CCc3c(c(C(=O)N(C)C)nn3Cc3ccccc3)C2)cc1 14755838 KEKMITCPGSCSQD-UHFFFAOYSA-N 430.596 4.390 0 50 IIAA COc1ccccc1NC(=O)c1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)sc2c1CCC2 19636251 CIHSSMSITUMPGT-KGLIPLIRSA-N 442.537 4.327 0 50 IIAA C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1)c1ccccc1 20169598 CDWHYGPAHKQTDJ-HXUWFJFHSA-N 443.547 4.262 0 50 IIAA Cc1nn2c(NCCN3CCOCC3)cc(C(C)(C)C)nc2c1-c1ccc(Cl)cc1 20502544 UDDWQANCMKTKPF-UHFFFAOYSA-N 427.980 4.400 0 50 IIAA CCc1cc(C(=O)OC)c(NC(=O)[C@H](CC)n2nc(C(F)(F)F)c3c2CCC3)s1 20607573 JHIVVZXKKMTOAP-ZDUSSCGKSA-N 429.464 4.391 0 50 IIAA O=S(=O)(NC[C@@H](c1ccc(F)cc1F)N1CCCC1)c1cc(Cl)ccc1Cl 238950233 XGSIEJKLFVQFRL-KRWDZBQOSA-N 435.323 4.387 0 50 IIAA CCCn1ncc(C(=O)N2CCN(c3cc(C(F)(F)F)nc4ccccc34)CC2)c1C 952976998 ABNJFAQGVINHJM-UHFFFAOYSA-N 431.462 4.131 0 50 IIAA O=C(N[C@@H]1CCc2cc(C(=O)O)ccc2NC1=O)OCC1c2ccccc2-c2ccccc21 958528057 RWQWJJJSVSWTIB-HSZRJFAPSA-N 442.471 4.177 0 50 IIAA CCN1[C@H](c2ccc(Cl)cc2)[C@H](CNCc2ccc(-n3cccn3)cc2)C[C@]1(C)CO 1615635731 GAJMQPLMNODIPL-FTBPSBKWSA-N 439.003 4.449 0 50 IIAA CCCC(=O)Nc1ccc(Cl)c(NC(=O)N[C@H](c2ccccc2)c2nnc(C)n2C)c1 1875254585 YFYXUCDFSGPVIH-HXUWFJFHSA-N 440.935 4.427 0 50 IIAA CCc1nnc([C@H]2Cc3ccccc3CN2C[C@H](O)Cc2ccccc2C(F)(F)F)o1 1875264996 MAOQUBFYIIZSHQ-UYAOXDASSA-N 431.458 4.354 0 50 IIAA CSC1(C(=O)N[C@H](CNC(=O)c2cccc3[nH]ncc23)c2ccc3ccccc3c2)CC1 1875361124 PQRJMBQXKFHACI-JOCHJYFZSA-N 444.560 4.199 0 50 IIAA O=C1N[C@H](Cc2cc3ccccc3o2)C(=O)N1Cc1ccc(-n2cnc3ccccc32)cc1 2325875139 HWAYYCDGYVFAKW-JOCHJYFZSA-N 436.471 4.435 0 50 IIAA Cc1ccc(N(Cc2ccc(C(=O)N3CCc4ccccc4C3)cc2)S(C)(=O)=O)cc1C 887073 PEOPQRYUIQSKSG-UHFFFAOYSA-N 448.588 4.468 0 50 IIAA O=C(N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N(c1ccccc1)c1ccccc1 1126071 IBGMKFZCJABCJN-UHFFFAOYSA-N 439.512 4.090 0 50 IIAA CCOc1cc(/C=C2/N=C(c3ccccc3)OC2=O)cc(Br)c1OC(C)=O 1137718 NUEYOUGCKNHXGH-MHWRWJLKSA-N 430.254 4.118 0 50 IIAA CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(F)c(F)c2)sc2c1CC[C@@H](C)C2 1142290 DSZBGQJTTWILCW-SNVBAGLBSA-N 438.521 4.455 0 50 IIAA COc1cccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)c1 1219322 DRQUTPAYPHBUAH-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA CC[C@@H](C)Oc1ccc(/C=C2\NC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc1Cl 3004092 LTPFIDJYTLPANT-VUFYJBQKSA-N 441.915 4.357 0 50 IIAA Cn1c(CCN2C(=O)CC[C@H]2CCNCc2cccc(C(F)(F)F)c2)nc2ccccc21 11784892 OZSPWCWUMZSIPD-IBGZPJMESA-N 444.501 4.306 0 50 IIAA Cc1cc(-c2ccnc(-n3ncc(C(=O)NCc4cccnc4)c3C3CC3)n2)c(C)s1 12079770 YZHTZSFUWGKAGY-UHFFFAOYSA-N 430.537 4.210 0 50 IIAA COc1ccc(-c2n[nH]cc2CN2CCOc3c(O)cc(-c4cccnc4)cc3C2)cc1 14998062 AIXNPDIWUVPWAM-UHFFFAOYSA-N 428.492 4.248 0 50 IIAA O=C(CSc1ccccc1)Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1 16346922 XMKGSKJYLVIZHK-UHFFFAOYSA-N 431.561 4.380 0 50 IIAA COc1ccc(NC(=O)/C(=C\c2ccccc2OC)NC(=O)c2ccccc2OC)cc1 16675840 IUGPHIGAPUAIBT-LTGZKZEYSA-N 432.476 4.122 0 50 IIAA COCCN(Cc1ccc(F)c(OC)c1)C[C@@H]1CCCN(C2Cc3ccccc3C2)C1 55253306 XWTJSSYFFFLELD-NRFANRHFSA-N 426.576 4.162 0 50 IIAA COC(=O)/C(=C\CC1CCN(C(=O)OC(C)(C)C)CC1)NC(=O)OCc1ccccc1 100006542 SCHCJHPSZPXPGN-YBFXNURJSA-N 432.517 4.007 0 50 IIAA COc1ccc(C(=O)N2CCCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)CC2)cc1F 169753017 XMBRSHBHOPOQFP-UHFFFAOYSA-N 428.895 4.230 0 50 IIAA C[C@H](Sc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1)C(=O)N1[C@@H](C)CCC[C@H]1C 248107633 IZPYYROFDDAJGI-YVSFHVDLSA-N 433.597 4.299 0 50 IIAA Cc1cccn2cc(CN3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CCC3=O)nc12 299794245 JOQDSECLODBTCO-UHFFFAOYSA-N 438.531 4.184 0 50 IIAA COc1ccccc1C1=NN(S(C)(=O)=O)[C@@H](c2cc3cccc(OC)c3nc2Cl)C1 328597134 DTOBOIKJPFNHGF-QGZVFWFLSA-N 445.928 4.016 0 50 IIAA C[C@H]1CCc2c(F)cccc2[C@@H]1NC(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1 431750918 OSNQMAUEMGATKH-OYHNWAKOSA-N 427.495 4.192 0 50 IIAA O=C(c1ccoc1)N1CCC(C(=O)N2CCN(Cc3ccccc3)c3ccccc32)CC1 490913386 PYVIABHHVIJQIX-UHFFFAOYSA-N 429.520 4.185 0 50 IIAA C[C@H]1CCCN(S(=O)(=O)c2ccc3nc(NC(=O)c4ccc(F)cc4)sc3c2)C1 1775975514 BYYBENFSKJBMJU-ZDUSSCGKSA-N 433.530 4.108 0 50 IIAA CN(C1CCOCC1)S(=O)(=O)c1ccc(Oc2ccccc2)c(Br)c1 1875262593 ZUXWQSSBYYWJJQ-UHFFFAOYSA-N 426.332 4.041 0 50 IIAA C[C@@H]1CCCC[C@@H]1CC(=O)N=[S@](C)(=O)C1CCN(C(=O)c2scnc2Cl)CC1 2332238744 JTNMRUADOPBYKJ-AVNFZHSVSA-N 446.038 4.242 0 50 IIAA CCOC(=O)c1cc(NC(=O)c2sc3nc(C)cc(COC)c3c2N)ccc1Cl 665927 XPLSYBNJLAIVHW-UHFFFAOYSA-N 433.917 4.416 0 50 IIAA COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(C)c3)cc2)cc1OC 881603 HDENGTSMODNKLK-UHFFFAOYSA-N 449.532 4.391 0 50 IIAA CC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 1206813 PLASUMGFWRNMFA-UHFFFAOYSA-N 440.496 4.171 0 50 IIAA CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2555010 RCQRXYWDDVULAP-FQEVSTJZSA-N 425.481 4.100 0 50 IIAA O=C(Nc1ccc(-c2ccn[nH]2)cc1)[C@H]1CCCN(Cc2cnn(-c3ccccc3)c2)C1 11819253 FEUCJWLWVJPDES-NRFANRHFSA-N 426.524 4.113 0 50 IIAA Cc1cnccc1CNC(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 12303758 LORMBQAQOSDUNW-UHFFFAOYSA-N 429.564 4.406 0 50 IIAA O=S(=O)(Cc1ccccc1)NC[C@H]1CCCN(Cc2cccc(C(F)(F)F)c2)C1 12386507 JYKJHMLEXXQTFV-LJQANCHMSA-N 426.504 4.037 0 50 IIAA CCc1cc(C(=O)N(Cc2cccnc2)CC2CCN(Cc3ccccc3C)CC2)n(C)n1 12432032 MAHJOHIOTUFGPM-UHFFFAOYSA-N 445.611 4.241 0 50 IIAA O=C(c1cnc(CN2CCCC2)s1)N1CC[C@@]2(CCCN(Cc3ccc(F)cc3)C2)C1 12718808 ALHXZTABANCAKK-XMMPIXPASA-N 442.604 4.006 0 50 IIAA O=C(NCc1ccc2c(c1)OCO2)c1ccc(C[S@@](=O)Cc2cccc(Cl)c2)o1 15943574 DQIUAQPTFQRTIM-GDLZYMKVSA-N 431.897 4.041 0 50 IIAA Cc1c(Br)c(C(F)F)nn1Cc1nn2c(-c3cccs3)nnc2s1 20606987 APOHEMXVUBZCCG-UHFFFAOYSA-N 431.291 4.168 0 50 IIAA c1cc(CN(CCN2CCCCC2)C[C@H]2CCCN(C3CCCC3)C2)c2nonc2c1 23360803 XJYXROKRTJDSNJ-OAQYLSRUSA-N 425.621 4.165 0 50 IIAA O=C(CCC(=O)c1ccc(Cl)cc1)NCc1noc(-c2cccc(Br)c2)n1 225740288 QLNLVULBMQWCJQ-UHFFFAOYSA-N 448.704 4.432 0 50 IIAA O=C(NCCCCn1ccnc1)c1ccc(Oc2ccc(F)cc2Br)nc1 2325720041 GMEORLUAZMFSBQ-UHFFFAOYSA-N 433.281 4.182 0 50 IIAA O=C(c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12)N1CCCC1 845242 CUJDGLJXLAPQDZ-UHFFFAOYSA-N 439.235 4.414 0 50 IIAA COc1ccccc1C1=NN(C(=O)CCC(=O)O)[C@H](c2ccc(Br)cc2)C1 848169 VGHQGRAXFADZFK-KRWDZBQOSA-N 431.286 4.000 0 50 IIAA CC(C)COC[C@@H]1C[C@@]2(C[C@@](C)(c3csc(Nc4ccccc4)n3)OC2=O)C(=O)O1 2151181 SBIIPIYVHGZREK-WQTXXOFMSA-N 430.526 4.023 0 50 IIAA biogenic O=C(CCC1CCN(C(=O)c2cccc3c2C(=O)c2cc(Cl)ccc2-3)CC1)NC1CC1 11661036 DXERMMOBEJXFHY-UHFFFAOYSA-N 436.939 4.462 0 50 IIAA Cc1ccccc1-c1cccc(CN2CCC(n3cc(C(=O)N4CCCC4)nn3)CC2)c1 12191419 BETWHJWNLFYMRL-UHFFFAOYSA-N 429.568 4.327 0 50 IIAA Cc1cc(C)n(-c2cccc(CN(C)C(=O)c3nc(N4CCCC4)nc4c3CCCC4)c2)n1 12439422 WSVPMDQPIYXJIV-UHFFFAOYSA-N 444.583 4.030 0 50 IIAA Cc1ccccc1Cn1ccc(NC(=O)[C@H]2CC(c3cccc(Br)c3)=NO2)n1 16400876 FEJJGCSVTNOFIC-LJQANCHMSA-N 439.313 4.134 0 50 IIAA COc1ccccc1NC(=O)c1c(NC(=O)C[C@@H](C)CC(=O)O)sc2c1CCCC2 17097014 WRVGVJGBOGNYAV-CYBMUJFWSA-N 430.526 4.327 0 50 IIAA O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccco3)[C@H]2C(=O)N1c1ccc(Br)cc1 17721259 MZONRPRPYPAYIM-CEXWTWQISA-N 439.265 4.093 0 50 IIAA Cc1cccc(-n2cc(CN3CCC[C@H](c4nncn4C)C3)c(-c3cccc(F)c3)n2)c1 20233830 VVVKUNWFEDGICD-FQEVSTJZSA-N 430.531 4.495 0 50 IIAA O=C(NC1CC1)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1Cc1cccc(Cl)c1 52596035 NZEOUANSMYJCNQ-PXNSSMCTSA-N 426.973 4.230 0 50 IIAA COc1cccc(C(=O)N2CCCN(c3cc(-c4ccc(C)c(C)c4)n[nH]3)CC2)c1OC 169753130 IPVGPILYXLKGRR-UHFFFAOYSA-N 434.540 4.063 0 50 IIAA Cn1cc([C@H](C(=O)O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c2cc(C(=O)O)ccc21 227175569 RRBVUHXIOGVLOB-QVKFZJNVSA-N 449.532 4.492 0 50 IIAA Cc1cc(F)ccc1[C@H]1C(=O)NCCN1C(=O)c1ccc2[nH]c(-c3ccc(F)cc3)nc2c1 2325860301 BRPYRFXJZXLQDB-QFIPXVFZSA-N 446.457 4.130 0 50 IIAA COC(=O)C1=CN(c2cccc(C(F)(F)F)c2)C=C(C(=O)OC)C1c1cccc(O)c1 1120197 AXFCHWHAMJGPGU-UHFFFAOYSA-N 433.382 4.129 0 50 IIAA COc1ccc(OCCSCc2nnc(NC(=O)COc3ccccc3C)s2)cc1 2843812 KLLTZHPYJFYDTA-UHFFFAOYSA-N 445.566 4.185 0 50 IIAA COc1ncccc1C(=O)N(Cc1cccnc1)CC1CCN(Cc2ccccc2C)CC1 11937015 JGDJBUGYOMBHKQ-UHFFFAOYSA-N 444.579 4.348 0 50 IIAA Cc1nn(C)c(Cl)c1CN1CCOc2ccc([C@H](O)CCc3ccccc3)cc2C1 12132424 FLJVKWCNDRMXKA-JOCHJYFZSA-N 425.960 4.443 0 50 IIAA CCOc1ccc2nc(N3CCCN(Cc4ccc(NC(C)=O)cc4)CC3)nc(C)c2c1 12191362 AAZANXGLTHWMSP-UHFFFAOYSA-N 433.556 4.008 0 50 IIAA Cc1cccc2cc(CN(CCN(C)C)C(=O)/C=C/c3cccc(F)c3)c(N(C)C)nc12 12197757 PWUUPQHSCUTWMI-OUKQBFOZSA-N 434.559 4.352 0 50 IIAA CCOC(=O)N1CCN(Cc2nc(N[C@H](C)c3ccc(F)cc3)c3ccccc3n2)CC1 14995834 DKFXFOXTXDGINH-QGZVFWFLSA-N 437.519 4.216 0 50 IIAA O=C1C[C@H](N2CCN(c3ccccc3F)CC2)C(=O)N1c1ccc(Oc2ccccc2)cc1 18323656 OMYOHAAJDKNABE-DEOSSOPVSA-N 445.494 4.072 0 50 IIAA Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)OC[C@@H]4CCCN(C)C4)c3n2)cc1 21789066 SUHBZIOYQLUOCU-OAHLLOKOSA-N 432.446 4.222 0 50 IIAA O=C(Cc1ccccc1)Nc1cc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)ccc1Cl 22229131 MOXFMMNQHZOPJE-UHFFFAOYSA-N 434.835 4.020 0 50 IIAA O=C(N[C@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 38469974 LORJESUTFPMFAV-XMMPIXPASA-N 442.471 4.408 0 50 IIAA COc1ccc2[nH]c([C@@H](C)NC(=O)c3cccc(CS(=O)(=O)c4ccccc4)c3)nc2c1 225391525 RMVNPFVDPRSWSZ-MRXNPFEDSA-N 449.532 4.036 0 50 IIAA CCOc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)Cc1c(C)c2ccc(O)cc2oc1=O 263586208 RHBWKKLMNBJGCK-QFIPXVFZSA-N 446.503 4.423 0 50 IIAA biogenic O=C(NCC1(c2ccc(C(F)(F)F)cc2)CC1)N[C@@H](CN1CCCC1=O)c1ccccc1 435808828 KXGNAUCDMVMYHB-FQEVSTJZSA-N 445.485 4.400 0 50 IIAA Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)NC[C@@H]4[C@H]5Cc6ccccc6[C@@H]54)cc3C2=O)c1 488701468 HEAWHGCKTVQXBP-PFATUAPWSA-N 436.511 4.420 0 50 IIAA O=C1Nc2ccccc2[C@@H]1C1CCN(C(=O)C2CCN(c3nc4ccccc4o3)CC2)CC1 1338310177 JYUMDABFOIXHOP-QHCPKHFHSA-N 444.535 4.019 0 50 IIAA CCc1oc(C(=O)N2CCC3(CC2)OCCc2cc(OC)ccc23)cc1CN1CCCC1 1704300516 YHBBYCYUGCCSTQ-UHFFFAOYSA-N 438.568 4.151 0 50 IIAA C=CC(=O)NCc1ccc(C(=O)N[C@@H](c2cccnc2)c2cccc(C(F)(F)F)c2)cc1 1875363383 NYXRKJDXSGJFCP-JOCHJYFZSA-N 439.437 4.422 0 50 IIAA CC(C)c1nccn1Cc1cccc(NC(=O)c2cc(Br)cc3nn[nH]c23)c1 2325700625 PEWGDZYEQMVEQL-UHFFFAOYSA-N 439.317 4.341 0 50 IIAA C[S@](=O)(=NC(=O)C[C@H]1CCC(F)(F)C1)C1CCN(C(=O)c2ccc(CF)cc2)CC1 2332239051 USYDDSSRCBBZMN-XHDOVSQSSA-N 444.519 4.211 0 50 IIAA O=S(=O)(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)c1ccc(F)cc1 1122263 WSEHTDBXVMRCOO-UHFFFAOYSA-N 440.905 4.081 0 50 IIAA CCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)sc(C(N)=O)c1C 1199834 UBLSUGNDNBMZRJ-VIFPVBQESA-N 445.324 4.045 0 50 IIAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3cccc(C)c3C)cc2)no1 1786431 TWEUIQDILIECQP-UHFFFAOYSA-N 443.525 4.198 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2C)c2ccc(C)cc2C)cc1 2982388 ZUZIRNJZNBEPEB-UHFFFAOYSA-N 436.577 4.432 0 50 IIAA CCOC(=O)[C@]1(CCCc2ccccc2)CCCN(C(=O)CCn2ccnc2CC)C1 11664388 CHRADXZPIFOFMY-RUZDIDTESA-N 425.573 4.030 0 50 IIAA O=C(c1ccc(F)cc1)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@H]1CCCO1 11880043 HHNJDVWRBUXMLS-AREMUKBSSA-N 436.571 4.326 0 50 IIAA O=C(CCC1CCN(C2Cc3ccccc3C2)CC1)N[C@H]1CCN(Cc2ccccc2)C1 12050165 OFAMXRLHOBAHJC-SANMLTNESA-N 431.624 4.037 0 50 IIAA CCOC(=O)[C@]1(Cc2ccccc2F)CCCN(C(=O)c2cccc(-c3ncc[nH]3)c2)C1 12430161 ZKKUGDRKPMMJGL-VWLOTQADSA-N 435.499 4.244 0 50 IIAA COc1c(C)cccc1C(=O)Nc1cc(Cl)ccc1N1CCN(C(=O)C(C)C)CC1 12651394 YEDHSGGTCQPKKS-UHFFFAOYSA-N 429.948 4.214 0 50 IIAA CN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(Cc1cccc(-c3ccco3)c1)CC2 14752137 AHEGMHDFIQFDNB-UHFFFAOYSA-N 429.520 4.375 0 50 IIAA Cn1cc(CN2CCC[C@H]2c2nc3cc(F)ccc3[nH]2)c(-c2ccc3c(c2)OCCO3)n1 20117994 RTIOIJGBDQALHO-FQEVSTJZSA-N 433.487 4.211 0 50 IIAA 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 64858125 OTZRAYGBFWZKMX-NXADEHKHSA-N 439.618 4.311 0 50 IIAA in-vitro O=C1CC[C@H](CCNCc2cc3c(cc2Cl)OCO3)N1C[C@@H]1C[C@H]2C=C[C@H]1C21CC1 104319108 PBISTRGZOAVDPU-WJFTUGDTSA-N 428.960 4.142 0 50 IIAA O=C(Nc1ccc2[nH]ccc2c1)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1 245257268 YFAYOMXYWNJREC-WKILWMFISA-N 429.517 4.030 0 50 IIAA O=C(c1ccccc1OC(F)F)N1CCN(C[C@H](O)c2ccc(Cl)cc2Cl)CC1 759067257 QGKKDTWBQFOXKG-KRWDZBQOSA-N 445.293 4.086 0 50 IIAA O=C(NC[C@@H]1CCCO1)c1ccc(NC(=O)N2CCc3c(ccc(F)c3F)C2)cc1Cl 1875255128 TVOXGIRGJDLOAO-HNNXBMFYSA-N 449.885 4.117 0 50 IIAA Cc1nn(C(C)C)cc1S(=O)(=O)NC1(c2nc(-c3ccsc3)no2)CCCCC1 1875346026 QMWANUXGZAKAMU-UHFFFAOYSA-N 435.575 4.022 0 50 IIAA O=C(N[C@H]1Cc2ccc(Cl)cc2C1)[C@@H](Cc1ccccc1)N1Cc2ccccc2C1=O 2325860602 NAFKDULYJDJNIY-LADGPHEKSA-N 430.935 4.191 0 50 IIAA Cc1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1S(=O)(=O)N(C)C 884822 DGSCFQBJNNGFNK-UHFFFAOYSA-N 434.521 4.305 0 50 IIAA O=C(CSc1nnc(COc2cccc3cccnc23)n1-c1ccccc1)N1CCCC1 892159 LDAPOOHAJABJHV-UHFFFAOYSA-N 445.548 4.109 0 50 IIAA COc1ccc(N(C(=O)c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 1159118 LGIOOGXUBPASPI-UHFFFAOYSA-N 441.505 4.057 0 50 IIAA FC(F)C(F)(F)Oc1cccc(-c2nc3c4cnn(-c5ccccc5)c4ncn3n2)c1 2790287 NPSSNBZVQVNAFJ-UHFFFAOYSA-N 428.349 4.367 0 50 IIAA CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(C)cc2C)c(C(=O)OCC)c1C 2845732 NQXLGKJXNGRYKZ-UHFFFAOYSA-N 448.566 4.154 0 50 IIAA COc1cccc(-c2nn(-c3ccccc3)cc2CN2CCN(c3ccccn3)CC2)c1 12053791 QOHCHLVMTXEFPF-UHFFFAOYSA-N 425.536 4.265 0 50 IIAA Cc1cccnc1CN(C)C(=O)[C@H]1CCCN(c2nc(-c3ccccc3)nc3c2CCC3)C1 12436070 LUAZQHLGCBXERU-NRFANRHFSA-N 441.579 4.211 0 50 IIAA Cc1ccc(C(=O)NCc2nnc(SCc3ccncc3)n2-c2ccc(F)cc2)s1 12454950 UWHWXVOXSHQQJA-UHFFFAOYSA-N 439.541 4.394 0 50 IIAA COc1ccccc1C(=O)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@H]1CCCO1 12709172 PHZUNBQOMOAEGE-RUZDIDTESA-N 448.607 4.196 0 50 IIAA CC(=O)Nc1ccc(CN(C)Cc2nnc(SCc3ccccc3Cl)n2C)cc1 14998048 BYQWRDIIALSQTP-UHFFFAOYSA-N 429.977 4.351 0 50 IIAA COC(=O)C1=CN(CCc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1ccc(F)cc1 16293804 FTXNPTGUUGRWNL-UHFFFAOYSA-N 429.875 4.235 0 50 IIAA CS(=O)(=O)Nc1ccccc1C(=O)NCCSCc1c(Cl)cccc1Cl 16447486 KNLMZJOKGVSRKA-UHFFFAOYSA-N 433.382 4.028 0 50 IIAA CCc1ccc(NC(=O)Cn2nc(-c3ccc(C)c(NC(=O)C(C)C)c3)ccc2=O)cc1 16650690 QUZVSONCLMZWJG-UHFFFAOYSA-N 432.524 4.014 0 50 IIAA COc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](NCCc2ccccc2)C4)c1 19537758 OWPCTQNANOBBMM-HXUWFJFHSA-N 445.588 4.205 0 50 IIAA O=C(CC[C@H]1CCCN(C(=O)CC2=CCCCC2)C1)N1CCN(Cc2ccccc2)CC1 20202979 RKQOLYTUNGNKFW-RUZDIDTESA-N 437.628 4.240 0 50 IIAA Cc1ccc(N2C(=O)C[C@H](N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 22807048 KKOLPWNHOANHJE-VWLOTQADSA-N 439.559 4.034 0 50 IIAA OCCOc1ccc(CN(CCN2CCCCC2)C[C@H]2CCCN(C3CCCC3)C2)cc1 22920003 QHCRHTOIZKXHRL-RUZDIDTESA-N 443.676 4.000 0 50 IIAA Fc1ccc([C@@H]2Cn3nnc(-c4nc(-c5ccccc5Br)no4)c3CO2)cc1 169758265 BBMAYUIZDKSAPB-INIZCTEOSA-N 442.248 4.168 0 50 IIAA COc1cn(CC(=O)NCC[C@H](c2ccc(F)cc2)c2ccc(Cl)cc2)c(C)cc1=O 253412609 RNAZEEXMGAFULA-NRFANRHFSA-N 442.918 4.296 0 50 IIAA O=C(OC[C@@H]1CCN(C(=O)c2ccccc2)C1)c1cc2cc(Br)ccc2[nH]1 801183987 DXNVHFOMTOISJO-CQSZACIVSA-N 427.298 4.250 0 50 IIAA O=C(C1CCN(C(=O)N2CCCc3cc(F)c(F)cc32)CC1)N1CCc2ccccc2C1 1875256589 JPRMIEIXVDDDBJ-UHFFFAOYSA-N 439.506 4.134 0 50 IIAA FC(F)(F)c1cccc(-n2ncc(-c3nnc([C@@H]4COCCO4)o3)c2C(F)(F)F)c1 1875259545 OBDGQCVXTRLQKO-LBPRGKRZSA-N 434.296 4.048 0 50 IIAA O=C(NS(=O)(=O)c1cc(C(=O)C2CC2)ccc1Cl)c1ccc2ccc(Cl)cc2n1 1875343952 ZIIGAKPQLIDCCY-UHFFFAOYSA-N 449.315 4.253 0 50 IIAA C[C@H]1CN(c2cccc(CN(C)[C@H]3CCc4c(Br)cccc43)c2)S(=O)(=O)C1 1875391785 ICFJFBQWHJFJIO-BTYIYWSLSA-N 449.414 4.354 0 50 IIAA Cc1cc(OCCN2CCNC2=O)ccc1N[C@H]1CCc2ccc(OC(F)(F)F)cc21 2325749094 JNGKOSAORJHTFO-FQEVSTJZSA-N 435.446 4.397 0 50 IIAA CCN(C(=O)c1nc(C(C)C)ncc1OCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)O 2325821026 WFWIDHFYFDKVFC-NRFANRHFSA-N 447.535 4.337 0 50 IIAA O=C(NC1CCCCC1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 1069811 UNEXBJQURORPOU-KBXCAEBGSA-N 436.434 4.335 0 50 IIAA COC(=O)c1cc(NC(=O)CCCOc2ccc(Cl)cc2Cl)cc(C(=O)OC)c1 2070824 MAFDMAFKFQZVDD-UHFFFAOYSA-N 440.279 4.364 0 50 IIAA COC(=O)c1c(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)sc(C)c1C 2782669 WOXFMRCQCIBENS-UHFFFAOYSA-N 438.303 4.004 0 50 IIAA O=C(Cc1cccs1)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@H]1CCCO1 11953368 CJRDDVNUVZGURC-XMMPIXPASA-N 438.637 4.178 0 50 IIAA CC(C)Cn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](NCCc1cccc(Cl)c1)C2 14535244 ZFTMGNPPCTUWGF-HXUWFJFHSA-N 429.008 4.118 0 50 IIAA Cc1cc2c(=O)n(-c3ccc(Cn4cc(Br)cn4)cc3)c(=S)[nH]c2s1 17098342 SZXGBWWVKUNOGK-UHFFFAOYSA-N 433.356 4.426 0 50 IIAA COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2 18038113 QFTKIUULTDAYCT-KVZSWVQQSA-N 433.548 4.131 0 50 IIAA CN1CCN(C(=O)c2cc(COc3cccc(C(F)(F)F)c3)on2)C[C@@H]1c1ccccc1 19225615 UCCIVEZKDLIGBH-OAQYLSRUSA-N 445.441 4.401 0 50 IIAA C[C@H](CN1CCO[C@H](c2nccs2)C1)C(=O)c1ccccc1NC(=O)OC(C)(C)C 225847126 GBCXJLBAJTWJGL-QAPCUYQASA-N 431.558 4.382 0 50 IIAA COc1ccccc1[C@H](NC(=O)[C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)c1nccn1C 248123108 KSBWKYKNPQXGQJ-NSHGMRRFSA-N 429.442 4.457 0 50 IIAA COc1ccc([C@H]2CCCN2C(=O)C[C@H]2NC(=O)c3ccccc3N=C2O)c2ccccc12 252518131 ACMPNWJLHHYBKF-FGZHOGPDSA-N 443.503 4.302 0 50 IIAA O=C1Cc2cc(CCCC(=O)N3CC[C@H]4[C@@H](CCCN4Cc4ccccc4)C3)ccc2N1 483597235 WJMYWRGPYNJJRR-DHLKQENFSA-N 431.580 4.017 0 50 IIAA O=C(Nc1nnc(-c2ccccc2F)s1)C1CCN(C(=O)c2ccccc2Cl)CC1 1940197392 MXCYLHCOOCVFPQ-UHFFFAOYSA-N 444.919 4.489 0 50 IIAA O=C(/C=C/c1ccc(OCc2cccnc2)cc1)NC[C@@H](O)c1cc(F)cc(Cl)c1 2325745383 QVSIROCNXDWQGG-QNBZTBGESA-N 426.875 4.316 0 50 IIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)c2ccc(F)cc2)cc1 1057364 RBAGIYKRMDYQTM-UHFFFAOYSA-N 448.903 4.322 0 50 IIAA Cc1cccc(OCC(=O)Nc2ccc(C(=O)O)cc2NC(=O)COc2cccc(C)c2)c1 1149948 XDZDYHGACXUNFA-UHFFFAOYSA-N 448.475 4.037 0 50 IIAA COC(=O)c1ccc(N2C(=O)Cc3cc(OC)c(OC)cc3[C@H]2c2ccc(OC)cc2)cc1 2151144 DTPLQTGPGZWYAT-RUZDIDTESA-N 447.487 4.178 0 50 IIAA biogenic Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCSCc3ccco3)cc2)cc1 2842190 YZDXXEMZYIUZHW-UHFFFAOYSA-N 444.578 4.076 0 50 IIAA CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)c(Cl)c3)n2N)cc1 2843066 GNAVUZAZPPXLGU-UHFFFAOYSA-N 438.340 4.095 0 50 IIAA COc1cc(CNCc2ccccc2)cc(Br)c1OCC(=O)NC(C)(C)C 8443872 YZNVTJOYRNAGLJ-UHFFFAOYSA-N 435.362 4.041 0 50 IIAA CCOc1cccc(CN2CCC(n3nccc3NC(=O)[C@H](OC)c3ccccc3)CC2)c1 11844021 RFXLYYHMPUWNTQ-RUZDIDTESA-N 448.567 4.445 0 50 IIAA O=C(c1cn(C2CCCCC2)cc(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)c1=O)N1CCCC1 12245007 LMAWNIFLWQCOTE-PMACEKPBSA-N 439.600 4.242 0 50 IIAA O=C(CSc1ccccc1)N1CCC[C@@H](N2CCN(c3cccc(Cl)c3)CC2)C1 15079189 MAZWLFSIUZPILV-OAQYLSRUSA-N 430.017 4.245 0 50 IIAA COc1ccccc1NC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CC[C@H](C)C2 17097003 PBHLBFFYYLKFKL-ZDUSSCGKSA-N 430.526 4.327 0 50 IIAA CCOc1ccc(N2C(=O)C[C@H](SCC(=O)Nc3ccc4ccccc4c3)C2=O)cc1 100288994 GTWDSUQVFSZLKQ-NRFANRHFSA-N 434.517 4.242 0 50 IIAA COc1cc(Cl)c(C)cc1NC(=O)CN1C(=O)C(c2ccccc2)=NC12CCCC2 169765602 IJZDAWXIFKHAOU-UHFFFAOYSA-N 425.916 4.197 0 50 IIAA Cc1nc2cc(C(=O)N(C)[C@H]3CCCC[C@@H]3N(C)C3CCN(C)CC3)ccc2n1C1CC1 1875259597 BYVYZDKMHIOXEP-DQEYMECFSA-N 437.632 4.089 0 50 IIAA Cc1nc2c(s1)CCC[C@H]2C(=O)OCc1cccc(F)c1I 1875263069 YLAOPPXRPKHWGQ-LLVKDONJSA-N 431.270 4.359 0 50 IIAA FC(F)(F)Oc1ccc(-n2nc(-c3ccncc3)nc2[C@H]2CCCc3c[nH]nc32)cc1 1875348926 HIGIPUKFIYXYBH-KRWDZBQOSA-N 426.402 4.419 0 50 IIAA CCOc1ccc(OCc2ccc(C(=O)N3N=C(C(F)F)C[C@@]3(O)C(F)F)cc2)cc1 652729 GKEUEWHOBCVURT-OAQYLSRUSA-N 440.393 4.085 0 50 IIAA COc1ccccc1NC(=S)N[C@@H](NC(=O)c1cccc(C)c1)C(Cl)(Cl)Cl 836698 VALTZKDDWDMKEH-MRXNPFEDSA-N 446.787 4.416 0 50 IIAA Cc1ccccc1-n1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nc(O)cc1=O 979628 VSQFTNYOIMLREL-UHFFFAOYSA-N 436.320 4.284 0 50 IIAA CC(=O)c1cccc(NC(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c1 1108570 CONGTPSYTNJXTP-UHFFFAOYSA-N 428.554 4.072 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2C)c2ccc(C)c(C)c2)cc1 2978899 LBRQVSJJBXPSFH-UHFFFAOYSA-N 436.577 4.432 0 50 IIAA Cc1ccc(S(=O)(=O)C(=CNCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 8997710 LYEJXGVVXOZYEC-UHFFFAOYSA-N 441.574 4.140 0 50 IIAA O[C@H](c1cccnc1)c1ccc2c(c1)CN(C1CCN(CCc3ccccc3)CC1)CCO2 11787699 YPPKXLHLTXKWAL-NDEPHWFRSA-N 443.591 4.065 0 50 IIAA CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(OC)c(OC)c2)CC1 12072445 KYPAMKKPWGLZRZ-UHFFFAOYSA-N 427.541 4.318 0 50 IIAA COC(=O)c1ccccc1NC(=O)CSc1nnc(COc2ccc(C(C)C)cc2)o1 12383056 AKIYRXFCCMSVDK-UHFFFAOYSA-N 441.509 4.289 0 50 IIAA COc1cc(C(=O)N2CCC[C@@H](C(=O)c3ccc(Cl)cc3C)C2)cc(OC)c1OC 12442835 DNUZIEYWOLEYBD-OAHLLOKOSA-N 431.916 4.409 0 50 IIAA CSc1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 16248814 IBYHDEWKWZRRDU-UHFFFAOYSA-N 430.526 4.382 0 50 IIAA Cc1ccc(CNC(=O)c2c(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)sc3c2CCC3)cc1 19632098 IZXOFHOHHWROPP-DLBZAZTESA-N 440.565 4.305 0 50 IIAA O=C1Nc2ccc(Br)cc2[C@]12Nc1ccccc1-c1nc(-c3ccccc3)nn12 170640360 UUAZHERCXKOESB-JOCHJYFZSA-N 444.292 4.453 0 50 IIAA COc1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCCCC5)c4)cc23)cn1 219808407 YDPWZFPXWFTXNT-UHFFFAOYSA-N 442.523 4.267 0 50 IIAA Cc1ccc([C@H](NC(=O)CCc2cc(Br)cs2)[C@@H](C)S(C)(=O)=O)cc1 253432942 QBWGCSMXEDYRKX-FZKQIMNGSA-N 444.416 4.042 0 50 IIAA COc1ccc(C(=O)CCCC(=O)NC[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)CC2)cc1 408516678 NTDNDTBKSUGDJW-WGSAOQKQSA-N 446.588 4.496 0 50 IIAA C[C@H](NC(=O)N[C@H]1Cc2cccc(O)c2C1)c1cccc(NC(=O)Cc2ccccc2F)c1 428764393 YRSDOZKRWFNXBA-KKSFZXQISA-N 447.510 4.240 0 50 IIAA O=C(NCc1ccc(OCCOc2ccc(Cl)cc2)cc1)Nc1nc2ccccn2n1 1310550109 OYBRUGBJRGHNIQ-UHFFFAOYSA-N 437.887 4.162 0 50 IIAA O=C(NC[C@H]1[C@H]2c3ccccc3CC[C@H]21)N1CCC(c2n[nH]c(-c3ccccc3)n2)CC1 1875263985 BAYXMNDFRVDQCN-ZRBLBEILSA-N 427.552 4.337 0 50 IIAA CN1CCCc2ccc(S(=O)(=O)NC(=O)c3ccc(Oc4ccc(F)cc4)s3)cc21 1875344877 NYRHHVWXHWMDEQ-UHFFFAOYSA-N 446.525 4.181 0 50 IIAA NC(=O)c1cc(C(=O)N[C@@H](c2ccc3c(c2)CCO3)c2cc(Cl)ccc2Cl)co1 2325735524 FFTMXOQHSNANSC-IBGZPJMESA-N 431.275 4.140 0 50 IIAA O=C([C@H](Cc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O)N1CCCCC1 1175095 USKNHKLUQGTQSV-IBGZPJMESA-N 431.319 4.213 0 50 IIAA COC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)c1ccc2c(c1)OCO2 2764375 PQYJBOITJVXZSD-UHFFFAOYSA-N 441.461 4.200 0 50 IIAA O=c1c(-c2nnc(S)n2-c2ccccc2)cccn1Cc1cccc(C(F)(F)F)c1 3133767 ILJUDZSMLRGMBG-UHFFFAOYSA-N 428.439 4.452 0 50 IIAA CC(=O)Nc1ccccc1-c1nc(CNC(=O)CN2CCC(c3ccccc3)CC2)c(C)o1 12279975 JOMXDNSSGUGGQO-UHFFFAOYSA-N 446.551 4.104 0 50 IIAA CN(Cc1ccc(N2CCNC2=O)cc1)C[C@@H]1CCCN(CCc2ccc(Cl)cc2)C1 12711220 AFOCWXLWQZGHIC-QFIPXVFZSA-N 441.019 4.256 0 50 IIAA CCCCc1ncc(CN2CCc3c(c(C(=O)OCC)nn3CCCc3ccccc3)C2)[nH]1 14748205 LFBWDHMFEYPQJJ-UHFFFAOYSA-N 449.599 4.317 0 50 IIAA Cc1ccc(-n2cc(CN3CCN(Cc4nccn4C)CC3)c(-c3ccc(F)cc3)n2)cc1 19838703 NKVFJSGYMQEBRF-UHFFFAOYSA-N 444.558 4.038 0 50 IIAA Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=O)c1c(C(=O)O)cnn1C 20602670 PREDJWIAEKWFRX-UHFFFAOYSA-N 445.479 4.025 0 50 IIAA Cc1cc(C(=O)N2CCC(Oc3cccc(CN(C)Cc4cccs4)c3)CC2)n(C)n1 55282005 PKIUWNYATDYLBB-UHFFFAOYSA-N 438.597 4.106 0 50 IIAA Cc1cc(-c2ccc(S(=O)(=O)N3CCC4(CC3)OCCc3ccsc34)s2)on1 1704350774 ONTGJYQATOVWMT-UHFFFAOYSA-N 436.580 4.026 0 50 IIAA O=C(Nc1ccc(F)cc1)N[C@H]1CCN(c2nc(-c3ccncc3)cc(C(F)(F)F)n2)C1 1875389496 QPFXQJNGAFNSSG-INIZCTEOSA-N 446.408 4.097 0 50 IIAA CS(=O)(=O)N(C[C@@H](O)Cn1c2ccccc2c2ccccc21)c1ccc(Cl)cc1 623840 PGNOCVUAZQJJQH-SFHVURJKSA-N 428.941 4.275 0 50 IIAA Nc1nonc1-c1noc(-c2cc(Br)ccc2OCc2ccccc2Cl)n1 718609 PAYUNXUFQONDCO-UHFFFAOYSA-N 448.664 4.364 0 50 IIAA O=S(=O)(Nc1cccnc1)c1cccc(S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 792967 RSEQEOYGTROPOA-UHFFFAOYSA-N 443.333 4.022 0 50 IIAA CCOC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OCC)C1c1ccc(O)cc1 1066096 MWZLACQEXMGYFS-UHFFFAOYSA-N 425.456 4.025 0 50 IIAA COc1ccc(NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 1146337 BUNDRILNJCDPPT-QGZVFWFLSA-N 440.521 4.281 0 50 IIAA O=C(c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)C(F)(F)F)n2n1)N1CCCC1 2778037 CGMZHKBPOLXZLT-UHFFFAOYSA-N 428.336 4.426 0 50 IIAA Cc1ccc(NC(=O)CSC2=N/C(=C/c3cnn(C)c3)C(=O)N2c2ccccc2)c(C)c1 2785825 FGODYJGHJBNCNC-CIAFOILYSA-N 445.548 4.153 0 50 IIAA O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1ccccc1F 6445503 SKKSEZNDCCKKPW-UHFFFAOYSA-N 427.863 4.287 0 50 IIAA CN(Cc1ccc(F)cc1)C(=O)C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C)C1=O 12134622 CUQSOPPGEBWVSM-MHZLTWQESA-N 444.506 4.168 0 50 IIAA CCOC(=O)c1ccc(NC(=O)COc2ccccc2CNCCc2ccccc2)cc1 13153175 RQONWOGMNJSSPE-UHFFFAOYSA-N 432.520 4.213 0 50 IIAA COc1ccccc1-c1cc2c(n(Cc3ccccc3)c1=O)CCN(C1CCOCC1)C2 14740550 PUWITZJNLDZSNW-UHFFFAOYSA-N 430.548 4.109 0 50 IIAA O=C1C[C@@H](N(C(=O)c2ccncc2)c2cccc(Cl)c2)C(=O)N1c1cccc(Cl)c1 100756102 IHGWCJCNTAZUQS-LJQANCHMSA-N 440.286 4.367 0 50 IIAA CN(C(=O)OC(C)(C)C)[C@@]1(c2ccccc2Cl)CCCC[C@@H]1NCc1nncn1C 170606813 CBIBEWORTBLNID-PGRDOPGGSA-N 433.984 4.263 0 50 IIAA C[C@@H](c1ccccc1)N(C)C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccco1 170669210 RDESVXJBKUBHDW-KRWDZBQOSA-N 433.537 4.293 0 50 IIAA Cc1ccc([C@@H]2C[C@H](c3ccccc3)Nc3nc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)nn32)cc1 245247155 QPMYMXRRLHYHTG-YSFYHYPLSA-N 439.519 4.188 0 50 IIAA O=C(c1csc(-c2cccs2)n1)N1CCOc2ccc([C@H](O)c3ccccn3)cc2C1 299769373 MSQNQEOBZGHBAQ-NRFANRHFSA-N 449.557 4.383 0 50 IIAA CC[C@@H](OC(=O)[C@@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)Nc1ccc(F)cc1 390832748 XCPWKOIUYDTTEE-YADHBBJMSA-N 434.467 4.257 0 50 IIAA Cc1nc2cc(NC(=O)[C@H](NC(=O)c3ccncc3)C(C)C)ccc2n1-c1ccccc1 1875256317 IZTRNQHUXFIQDN-HSZRJFAPSA-N 427.508 4.122 0 50 IIAA C[C@H](C(=O)N1CC(C)(c2ccccc2F)C1)[C@@H](C)C(=O)N1CC(C)(c2ccccc2F)C1 2325744884 ZMJIFVSEVBXUDV-HDICACEKSA-N 440.534 4.137 0 50 IIAA O=C(Nc1ccc2c(c1)OCO2)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12 845056 JXNRKLJMBRMPSU-UHFFFAOYSA-N 432.383 4.458 0 50 IIAA Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4c(C)nn(C)c4C)cc3N2)cc1 884687 WNQKLADTAQMWPJ-HKUYNNGSSA-N 446.477 4.132 0 50 IIAA COC(=O)C1=CN(Cc2cccs2)C=C(C(=O)OC)C1c1ccccc1OC(C)C 1077283 NNKYINLIAVTQKK-UHFFFAOYSA-N 427.522 4.249 0 50 IIAA CSc1ccccc1NC(=O)Cn1nnc(-c2ccc(OCc3ccccc3F)cc2)n1 1079844 IJWYHBXSYHYJQP-UHFFFAOYSA-N 449.511 4.419 0 50 IIAA COc1c(S(=O)(=O)N2CCN(c3c(C)cc(C)cc3C)CC2)ccc(Cl)c1Cl 1118093 KPUJGUUCBMBBIS-UHFFFAOYSA-N 443.396 4.438 0 50 IIAA CCOc1ccc(NC(=O)CSc2nc(N)c3c4c(sc3n2)COC(C)(C)C4)cc1 2351834 BPHYEWLSZDWSHK-UHFFFAOYSA-N 444.582 4.254 0 50 IIAA O=C(NCc1ccc2c(c1)OCO2)c1ccc(C[S@](=O)Cc2cccc(Cl)c2)o1 9115890 DQIUAQPTFQRTIM-LJAQVGFWSA-N 431.897 4.041 0 50 IIAA O=C(c1ccc(-n2ccnc2)cc1)N1CC[C@H]2[C@H](CCC(=O)N2CCC2CCCCC2)C1 11789784 XYQQPGKRRUBOJZ-VWNXMTODSA-N 434.584 4.296 0 50 IIAA CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)Cc1ccccc1)C2 11791485 TUYZQXZINKZWKY-UHFFFAOYSA-N 445.588 4.169 0 50 IIAA COCCN(Cc1ccc(OC)cc1F)C[C@H]1CCCN(C2Cc3ccccc3C2)C1 11840942 MAZMLLXDDNMQTA-HXUWFJFHSA-N 426.576 4.162 0 50 IIAA CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)[C@H](C)n2ccnc2C(C)C)CC1 12434252 BCANUERMKLXXHX-FQEVSTJZSA-N 425.573 4.372 0 50 IIAA Cc1cnc(C(=O)N2CCCC[C@@H]2C(=O)Nc2ccc(Oc3ccccc3F)cc2)cn1 67447107 MYRJUWUQWSTKHQ-OAQYLSRUSA-N 434.471 4.350 0 50 IIAA CCC(=O)N1N=C(c2ccc(NS(=O)(=O)CC)cc2)C[C@H]1c1ccc(F)cc1Cl 253432662 MGZLTPZCUXMMEG-IBGZPJMESA-N 437.924 4.328 0 50 IIAA O=C(Nc1sccc1C(=O)N1CC[C@@H](OCc2ccccn2)C1)c1ccc2c(c1)CCC2 427072544 FAKWBKMMYWBGNH-OAQYLSRUSA-N 447.560 4.315 0 50 IIAA CCn1c(SCC(=O)OCC(F)(F)F)nc2scc(-c3ccccc3)c2c1=O 1875264003 SYNOPEYEHNDDML-UHFFFAOYSA-N 428.457 4.343 0 50 IIAA Cc1cccc(NC(=O)NC[C@@H]2CCN(C(=O)c3c[nH]nc3-c3cc4ccccc4o3)C2)c1 2325873108 ZPRVPUHEEJEUMP-KRWDZBQOSA-N 443.507 4.415 0 50 IIAA CC[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1OC)C2=O)C(=O)c1ccccc1 1159383 GMWGTCVPNCPOFK-OAQYLSRUSA-N 443.455 4.314 0 50 IIAA CCOc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cc1 1174201 GOLKPDBIOSUDFO-UHFFFAOYSA-N 435.484 4.085 0 50 IIAA COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OC(C)C 1176957 ATANUARRCPYINP-NDENLUEZSA-N 440.521 4.466 0 50 IIAA Cc1nn(CCc2nnc(-c3cnn4c(C(F)F)cc(C5CC5)nc34)o2)c(C)c1Cl 2786321 LZWFIKPKSLAXAL-UHFFFAOYSA-N 433.850 4.304 0 50 IIAA C[C@@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N[C@H](C(=O)O)c1ccccc1 6142087 OZBPVMCJZLVYJH-GYCJOSAFSA-N 443.455 4.169 0 50 IIAA COc1ccc(-c2ccc(C(=O)NC[C@@H]3Cc4c(F)ccc(-c5ncccn5)c4O3)o2)cc1 11975740 WOQTZMXNVURHIT-KRWDZBQOSA-N 445.450 4.285 0 50 IIAA Cn1c(=O)c2c(-c3ccc(Cl)cc3)n(-c3cccc4cccc(N)c34)cc2n(C)c1=O 12428143 NSFJKIFDKRLIBZ-UHFFFAOYSA-N 430.895 4.084 0 50 IIAA O=C(c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)N(CC1CC1)C[C@@H]1CCCO1 12449256 WQUCKELVKBYSBF-SANMLTNESA-N 449.595 4.156 0 50 IIAA COc1cc(NC(=O)CC[C@H]2CCCN(C(=O)c3ccccc3C(C)=O)C2)cc(OC)c1 12585915 BYDKDVSTWBPWDI-GOSISDBHSA-N 438.524 4.178 0 50 IIAA CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(CC[C@@H](C)c1ccc(C)o1)CC2 14745704 PKXLJBXSTCKDKD-LJQANCHMSA-N 449.595 4.368 0 50 IIAA CN(C(=O)c1ccco1)[C@H](Cc1ccccc1Cl)C1CCN(Cc2cnn(C)c2)CC1 14951046 NKNHMJYUCURYDC-JOCHJYFZSA-N 440.975 4.262 0 50 IIAA COC(=O)c1ccc(CNCC[C@@H]2CCC(=O)N2CC2(c3ccccc3)CCCC2)cc1 14988412 HBJKTGXBDIAAMF-DEOSSOPVSA-N 434.580 4.456 0 50 IIAA O=C(CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Oc1ccccc1Cl 18155740 AVKCMKOIFUDMPG-ULBZPVTCSA-N 443.886 4.138 0 50 IIAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1sc2ccccc2c1Br 25695176 LEVIMJHGENMODR-UHFFFAOYSA-N 436.327 4.245 0 50 IIAA Cc1oc(-c2cccs2)nc1CN1CCN(CCCc2ccccc2)[C@H](CCO)C1 39442097 AGBRGDCVWZLOLU-OAQYLSRUSA-N 425.598 4.213 0 50 IIAA C[C@H](Oc1ccc(Br)cc1)C(=O)N1CCC[C@H](c2ncc3n2CCCC3)C1 225711180 YGFRAVYEDXRKIC-HOTGVXAUSA-N 432.362 4.155 0 50 IIAA Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2cc(N3CCC(C(F)(F)F)CC3)ccc21 263639897 NNPOVQYMYPFBBH-UHFFFAOYSA-N 437.849 4.122 0 50 IIAA Cc1cc2c(C)nc(N3CCC(N4CCC([C@H](O)c5cccnc5)CC4)CC3)nc2cc1F 299761039 UAIHSGANXQZUCS-VWLOTQADSA-N 449.574 4.195 0 50 IIAA CCc1nc(C(=O)N(C)[C@@H]2c3cc(Cl)cc(Cl)c3C[C@H]2O)nn1-c1ccccc1F 480447720 NWJQHQAIJJYCFP-IEBWSBKVSA-N 449.313 4.006 0 50 IIAA O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CC[C@]4(C3)OCc3ccccc34)ccc21 770037055 HIDHZGHWQQDISL-RPLLCQBOSA-N 425.484 4.412 0 50 IIAA Cc1ccc(Cl)c(OC[C@@H](O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)c1 1875290014 GPZCUSQUWCACME-YADARESESA-N 438.911 4.009 0 50 IIAA Cc1ccc(-n2c(Sc3ncnc4[nH]cnc34)nc3sc(C)c(C)c3c2=O)c(C)c1 2325729973 MAVNHPAWIVJTPN-UHFFFAOYSA-N 434.550 4.498 0 50 IIAA C[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccccc1Sc1ccccc1 1063251 ADCZCKRDAYNPCN-OAHLLOKOSA-N 430.526 4.282 0 50 IIAA CCOC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 1072608 PALMNVOLCFTCTG-UHFFFAOYSA-N 438.505 4.225 0 50 IIAA Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3Cl)CC2)cc1 1158865 VDZKWXMLTPGIPM-UHFFFAOYSA-N 427.353 4.341 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)c2ccc(C(C)C)cc2)cc1 1170103 RBOFLMOEWKOSPH-UHFFFAOYSA-N 437.565 4.025 0 50 IIAA CC(C)(C)OC(=O)CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2555083 OTKXCALUHMPIGM-HXUWFJFHSA-N 425.481 4.100 0 50 IIAA COC(=O)c1c(N[C@@H](NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)sc2c1CCC2 6074263 GDPJAJLALUWQKQ-ZDUSSCGKSA-N 427.781 4.294 0 50 IIAA COc1ccc([C@H]2CC(=O)c3c([nH]c(C(=O)OCCOc4ccccc4)c3C)C2)cc1OC 8609567 SEDQVDZKCTZKHU-GOSISDBHSA-N 449.503 4.489 0 50 IIAA CCOc1ccc2nc(N3C[C@@H](C(=O)OCc4ccccc4Cl)CC3=O)sc2c1 9591735 WGSLNUCODZSELU-AWEZNQCLSA-N 430.913 4.445 0 50 IIAA CCn1ccnc1CN(C)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 11935423 YKDIOQGZPRRANT-UHFFFAOYSA-N 446.595 4.261 0 50 IIAA CN(Cc1ccc(OC[C@H]2CCCN(C(=O)c3ccccn3)C2)cc1)Cc1nccs1 14988734 NVVPHIWVAOYVCD-FQEVSTJZSA-N 436.581 4.101 0 50 IIAA Cc1ccc(OCCN2CCN(C[C@H](O)Cn3c4ccccc4c4ccccc43)CC2)cc1 19866649 GVGJONSSZLBTJH-QHCPKHFHSA-N 443.591 4.160 0 50 IIAA COC(=O)[C@]1(C)CCC[C@]2(C)c3cc(OC)c(CC(=S)N4CCOCC4)cc3CC[C@H]21 71770790 HWSTUAPZICADRB-NQHRYMMQSA-N 445.625 4.081 0 50 IIAA O=C(N[C@@H](c1ccc2c(c1)OCCO2)C1CC1)c1ccc(-c2noc(C(F)F)n2)cc1 225504124 LRBPTSAKHABTNQ-GOSISDBHSA-N 427.407 4.327 0 50 IIAA COCCCCN(c1ccc(Br)cn1)S(=O)(=O)c1cc(F)c(C)cc1F 225530535 UKSXFQJHFIGQCG-UHFFFAOYSA-N 449.317 4.053 0 50 IIAA CN(CC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F)[C@H]1CCCc2ccccc21 240333268 FCODSWXMOYDNTN-ICSRJNTNSA-N 431.458 4.302 0 50 IIAA COC(=O)c1ccc([C@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C(C)C)cc1 263586404 UCQQJLMEHBZDKE-JOCHJYFZSA-N 443.503 4.209 0 50 IIAA biogenic O=C(c1nc(-c2cccs2)n(-c2cccc(C(F)(F)F)c2)n1)N1CCOCC12CCC2 439627271 URORRDBLGRKYKE-UHFFFAOYSA-N 448.470 4.410 0 50 IIAA O=C(c1ccc(F)cc1)N1C[C@@H]2CCN(c3nc(C(F)(F)F)nc4ccccc34)[C@@H]2C1 1775988530 SHFHFTZOZJDYMK-KBXCAEBGSA-N 430.405 4.139 0 50 IIAA Cc1coc(-c2ccccc2)c1C(=O)N1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1 1875264540 AZUBUGFGGZZFBY-UHFFFAOYSA-N 427.504 4.263 0 50 IIAA O=C(c1cc(=O)c2ccc(F)cc2o1)N1CCC[C@@H]1C1CCN(Cc2ccccc2)CC1 2325719286 UFMUXJMQRIIOQK-JOCHJYFZSA-N 434.511 4.449 0 50 IIAA CC(C)Oc1ccc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1 951045 PHWMLDVEUYRPPG-HSZRJFAPSA-N 428.488 4.320 0 50 IIAA COC(=O)C1=CN(c2ccc(Br)cc2)C=C(C(=O)OC)C1c1ccccc1 1064595 COAAYRHTMLBUTL-UHFFFAOYSA-N 428.282 4.167 0 50 IIAA CC(C)Oc1ccc(-c2nc3s/c(=C\c4ccc(Cl)cc4Cl)c(=O)n3n2)cc1 2511888 BGFMRPFIPPZSMX-MFOYZWKCSA-N 432.332 4.460 0 50 IIAA COc1ccccc1OCc1ccc(C(=O)Nc2ncn(Cc3cccc(Cl)c3)n2)o1 2796310 RNNUGQYRPCGRCZ-UHFFFAOYSA-N 438.871 4.413 0 50 IIAA O=C(c1cnn2c1N[C@@H](c1ccco1)C[C@H]2C(F)(F)F)N1CCN(c2ccccc2)CC1 3012916 HJRMRSMWWPFLOC-MJGOQNOKSA-N 445.445 4.099 0 50 IIAA Cc1cccc(N2CCN(S(=O)(=O)c3ccc(-c4cnc(C5CC5)o4)cc3)CC2)c1C 8608427 ROGUCMMOKJKLLX-UHFFFAOYSA-N 437.565 4.347 0 50 IIAA aggregator COc1ccccc1NC(=O)Nc1ccnn1C1CCN(C(=O)NC2CCCCC2)CC1 11879996 XAONZBQDTUUPAL-UHFFFAOYSA-N 440.548 4.215 0 50 IIAA COc1ccc(CSc2nnc([C@@H](Cc3ccccc3)NC(=O)c3ccco3)n2C)cc1 12099816 FIWAZSBNCDNSIB-HXUWFJFHSA-N 448.548 4.423 0 50 IIAA CCOC(=O)[C@@]1(Cc2cccc(Cl)c2)CCCN(Cc2cccn2-c2ncccn2)C1 12596565 NRCVXZLWNIVZQZ-XMMPIXPASA-N 438.959 4.309 0 50 IIAA COc1ccc(C)cc1N(CC(=O)Nc1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 16293031 RPYWVBGFGBWGSS-UHFFFAOYSA-N 438.549 4.454 0 50 IIAA O=C(N[C@@H]1CCCN(c2cc(-c3ccccc3)n[nH]2)C1)c1ccc(Br)cc1 169753290 NHXSMJZKEGAIOC-GOSISDBHSA-N 425.330 4.238 0 50 IIAA CN(C(=O)COC(=O)c1ccccc1CSc1nc2ccccc2o1)c1nccs1 170616630 SQLQLMVAHWXUCU-UHFFFAOYSA-N 439.518 4.396 0 50 IIAA O=C(NCCN1CCc2ccccc2C1=O)N[C@@H](c1cccc2ccccc12)C(F)(F)F 466664756 LXGAZSAQZJBGII-NRFANRHFSA-N 441.453 4.441 0 50 IIAA O=C(NC1CCN(c2ccncc2)CC1)N[C@H](c1c[nH]c2cccc(F)c12)C(F)(F)F 1466932250 MLHZCWGDEAMGFD-LJQANCHMSA-N 435.425 4.274 0 50 IIAA O=C(Cc1ccccc1)NC1CCN(C(=O)c2cccnc2Sc2ccccc2)CC1 1875253319 RHBFNMJFPLDHLF-UHFFFAOYSA-N 431.561 4.196 0 50 IIAA Cc1ccc(-n2nc(C(=O)N3CC[C@@]4(C)[C@H](C3)C4(F)F)c3ccccc3c2=O)cc1Cl 2325722334 KNMGDLKKDZLQDA-AVRDEDQJSA-N 443.881 4.465 0 50 IIAA COc1cccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)c1 972309 YOMQRAQEMOCTAQ-UHFFFAOYSA-N 438.549 4.454 0 50 IIAA CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCCc2ccccc2)cc1 1149764 XKNMOZQGIKKZOB-UHFFFAOYSA-N 442.968 4.279 0 50 IIAA CCOC(=O)c1c(NC(=O)CC(c2ccccc2)c2ccccc2)sc(C(N)=O)c1C 1217465 YTKQAYKLOGQSMT-UHFFFAOYSA-N 436.533 4.493 0 50 IIAA O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)Nc1cccc(Br)c1 2833230 FNNJUWJDLMRVGO-UHFFFAOYSA-N 428.282 4.452 0 50 IIAA CCSc1nnc2c(n1)O[C@H](c1ccc(OC)c(OC)c1)N(C(C)=O)c1ccccc1-2 3640699 GGYRFXQSLSNJAJ-OAQYLSRUSA-N 438.509 4.112 0 50 IIAA CCCOc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3ncnn32)cc1OC 4291161 JSDMGVCTAGRPLG-QFIPXVFZSA-N 449.511 4.012 0 50 IIAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)CCc2c(C)n[nH]c2C)C3)s1 11978887 DVISZDQDQSOBOU-QGZVFWFLSA-N 441.528 4.149 0 50 IIAA COc1ccc(-c2n[nH]cc2CN2CCC(n3nccc3NC(=O)C(C)(C)C)CC2)cc1 12304779 ITOACSWPUHSDBE-UHFFFAOYSA-N 436.560 4.104 0 50 IIAA O=C(CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1)N1CCC(c2ccncc2)CC1 12448659 LDLJPLKSQGNFJU-UHFFFAOYSA-N 444.457 4.413 0 50 IIAA CC(C)c1c(C(=O)N2CCN(C3CCCCC3)CC2)cnn1-c1nccc(-c2ccco2)n1 12508665 WHGWUUHGNSNLEO-UHFFFAOYSA-N 448.571 4.136 0 50 IIAA CCc1cc2cc3c(cc2nc1SCC(=O)Nc1ccc(OC)cc1OC)OCCO3 13503626 AVXKKLKOARJEOC-UHFFFAOYSA-N 440.521 4.316 0 50 IIAA Cn1c(CCNC(=O)[C@H](c2ccccc2)C2CCCC2)nnc1SCc1ccccn1 14987094 ZRABRPHGHIKYOV-JOCHJYFZSA-N 435.597 4.135 0 50 IIAA CCc1ccccc1NC(=O)Cn1nc(-c2ccc(C)c(NC(=O)C(C)C)c2)ccc1=O 16650636 ONTLUAJZQNKABL-UHFFFAOYSA-N 432.524 4.014 0 50 IIAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccccc1F)C1CCN(C(=O)CC(C)C)CC1 23129046 UXAAILVBVPEVJI-XMMPIXPASA-N 428.596 4.195 0 50 IIAA Cc1ccc(N(Cc2ccc(C(=O)N[C@H]3C[C@H]4CC[C@H]3C4)cc2)S(C)(=O)=O)cc1C 101430763 DWFVDRFJFHNXCD-RRPUWOKSSA-N 426.582 4.188 0 50 IIAA C[C@H](Sc1nnc(-c2ccc(OC(F)F)cc2)n1N)c1noc(-c2ccccc2)n1 170610415 QSBQREHJWCRNAB-NSHDSACASA-N 430.440 4.164 0 50 IIAA CN(C)C(=O)[C@H]1CSCN1C(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 170620626 PLSPAGHOHLPNGJ-HXUWFJFHSA-N 425.941 4.159 0 50 IIAA O=C(CC[C@@H]1N=C(O)N(c2ccccc2)C1=O)NCC[C@H](c1ccc(F)cc1)c1ccco1 252498008 QTTHKOMTQWWRDZ-RTWAWAEBSA-N 449.482 4.167 0 50 IIAA CC1(C)CC(=O)c2c(O)cc(OCC(=O)N3CCCC[C@@H]3c3nc4ccccc4[nH]3)cc2O1 253413142 TXPSMVHSAJQDJG-GOSISDBHSA-N 449.507 4.145 0 50 IIAA biogenic CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C[C@H](Cn1cccc1)c1ccc(Cl)cc1 253413368 UPSPIEHURCGJQU-GGAORHGYSA-N 435.955 4.015 0 50 IIAA C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C(=O)COC(=O)CCC(=O)O)CC[C@H]12 253533785 KLRNMIUKAXHHFS-FFQMDZFJSA-N 432.557 4.192 0 50 IIAA Fc1ccc(-c2noc(-c3nnn4c3CO[C@@H](c3ccc(Br)cc3)C4)n2)cc1 263616141 HIHQZBQLOKSOOF-MRXNPFEDSA-N 442.248 4.168 0 50 IIAA O=C(Nc1cccc(C(=O)N2CCC[C@H](O)C2)c1)c1ccc2nc(-c3ccccc3)oc2c1 476586905 GGQVHAITNCSVAM-NRFANRHFSA-N 441.487 4.344 0 50 IIAA O=C(c1scc2c1OCCO2)N1CCC[C@@]2(CCc3cnc(-c4ccccc4)nc32)C1 1704329693 YBTUPHSUCOQBFZ-XMMPIXPASA-N 433.533 4.097 0 50 IIAA O=C(NC[C@@H]1CCCN(c2ncccn2)C1)N(Cc1ccccc1F)[C@@H]1C[C@H]2CC[C@H]1C2 1875255766 BXZKWPGOTSFXLD-IHFIDZABSA-N 437.563 4.233 0 50 IIAA CC[C@@H](Cc1cccc(Br)c1)C(=O)N[C@H](CCc1ccc(OC)cc1)C(=O)O 2325877111 JNBPBCNTFDDDPS-FXAWDEMLSA-N 448.357 4.229 0 50 IIAA CCOC(=O)c1c(NC(=O)[C@H]2C[C@@H]2c2ccc(C(C)(C)C)cc2)sc(C(N)=O)c1C 695960 DNAPGNWGOOJPFW-CVEARBPZSA-N 428.554 4.372 0 50 IIAA CC[C@H](C)[C@@H](NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)NC1CCCCC1 784743 PWZIXUNKILABAG-HRAATJIYSA-N 425.529 4.125 0 50 IIAA Cc1cc(Cl)c(S(=O)(=O)N2CCCCCC2)cc1OCC(=O)NC1CCCCC1 1115973 MGFNXWYSLOODOM-UHFFFAOYSA-N 443.009 4.041 0 50 IIAA COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1-c1ccccc1)S(C)(=O)=O 1119590 SHKICKKPGNIPTL-UHFFFAOYSA-N 444.940 4.420 0 50 IIAA O=C(c1cnc2ccccn2c1=O)N1CCc2c([nH]c3ccccc23)[C@@H]1C1CCCCC1 12209505 BWGRCNYZGQKOIJ-DEOSSOPVSA-N 426.520 4.496 0 50 IIAA CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCCc1cccc(Cl)c1)C2 14540092 VGJYAXMDOWUISY-FQEVSTJZSA-N 429.008 4.262 0 50 IIAA COc1ccc(C(=O)NC[C@@H](C)Oc2cccc(CN(C)Cc3ccoc3)c2)cc1OC 14884431 IGWQEHVKZKSHEQ-GOSISDBHSA-N 438.524 4.126 0 50 IIAA COc1cc(CC(=O)N[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccccc2)cc(OC)c1OC 14974473 BMUNXUCSCRUSTR-HXUWFJFHSA-N 449.551 4.271 0 50 IIAA Cc1nn(-c2ccc(F)cc2)c(C)c1CN1CCC[C@H](CNC(=O)c2cccs2)C1 14976100 OBJROZAXIRWESC-GOSISDBHSA-N 426.561 4.332 0 50 IIAA COC(=O)c1cc(CNC(=O)c2ccccc2C(F)(F)F)cc(NC(=O)c2ccco2)c1 15001967 DVCJWWUNXZHIOD-UHFFFAOYSA-N 446.381 4.267 0 50 IIAA Cc1cccc(NC(=O)COc2c(Br)cc(CCO)cc2Br)c1 170616294 YXPRWYFOTAPJAU-UHFFFAOYSA-N 443.135 4.072 0 50 IIAA Cc1cc(C)cc(Oc2ccc(NC(=O)CN3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cc2)c1 239306176 GNDAFRZAQMYYKD-QDXIBXLOSA-N 442.515 4.087 0 50 IIAA CC(C)(C)OC(=O)NCC1(C(=O)NCc2ccc(COCC(F)(F)F)cc2)CCCC1 253430974 MRRCVLMRJPZYAA-UHFFFAOYSA-N 444.494 4.467 0 50 IIAA COc1ccc([C@H](CC(=O)Nc2cccc(Cl)c2)c2c(O)cc(C)oc2=O)cc1O 253471015 KFIMUEIRPDKXRQ-INIZCTEOSA-N 429.856 4.182 0 50 IIAA Oc1nc(COc2ccc(-c3cccnc3N3CCOCC3)cc2)nc2ccc(Cl)cc12 1875387824 ZGHXIYFBQBCMRY-UHFFFAOYSA-N 448.910 4.466 0 50 IIAA COc1ccc(Cl)cc1NC(=O)CNc1ccccc1S(=O)(=O)Nc1ccccc1 2325829908 WBDYXYXHXIJARK-UHFFFAOYSA-N 445.928 4.200 0 50 IIAA CC(C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 677133 WTTRVPFXCOUDGN-UHFFFAOYSA-N 431.539 4.085 0 50 IIAA CS(=O)(=O)N(CC(=O)Nc1ccccc1Cl)c1ccc(Cl)c(C(F)(F)F)c1 827709 ZOENNUCSFBZUQD-UHFFFAOYSA-N 441.258 4.417 0 50 IIAA Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3ccc4c(c3)OCO4)cc2)cc1 1065613 GHLIDTMUNJOXLF-UHFFFAOYSA-N 438.505 4.096 0 50 IIAA COc1cc(Cl)c(S(=O)(=O)N2CCN(c3c(C)cc(C)cc3C)CC2)cc1Cl 1117946 WKIGSHSUNWSFIV-UHFFFAOYSA-N 443.396 4.438 0 50 IIAA CCCS(=O)(=O)c1ccc(COC(=O)c2ccccc2NC(=O)c2ccco2)cc1 1124038 LIASSLHUHQVTJO-UHFFFAOYSA-N 427.478 4.073 0 50 IIAA COc1cccc(N(CC(=O)Nc2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)c1 2982653 DHNJQFRKABHREI-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA CCOC(=O)[C@@]1(Cc2ccccc2)CCCN(Cc2ccc(OC)c(OC)c2OC)C1 11873629 QBBIXMHAVMXFJV-RUZDIDTESA-N 427.541 4.100 0 50 IIAA COC(=O)c1sc2nc(CN3CCCCC3)ccc2c1NC(=O)c1ccc(F)cc1 12152777 GUMUEOCICBDDQO-UHFFFAOYSA-N 427.501 4.460 0 50 IIAA O=C(Nc1ccccc1Oc1cccnc1)[C@@H]1CCCN(C(=O)Cc2cccc(F)c2)C1 12308281 ZWGDCRYVDUPQKR-LJQANCHMSA-N 433.483 4.433 0 50 IIAA CC(=O)c1[nH]c(C)c(C(=O)N2CC[C@@]3(CCCN(Cc4ccc(F)c(F)c4)C3)C2)c1C 12464313 SXIYFHMRWLBDCD-XMMPIXPASA-N 429.511 4.241 0 50 IIAA COc1ccc(C(=O)Nc2ccnn2C2CCN([C@@H](C)COc3ccccc3)CC2)cc1 12590066 PBYRGRLCYRZIMU-IBGZPJMESA-N 434.540 4.248 0 50 IIAA CCOCc1cc(CN2CCC(n3nccc3NC(=O)C(C)(C)C)CC2)ccc1OC 12590583 IQJZBPMDQZDHBW-UHFFFAOYSA-N 428.577 4.250 0 50 IIAA COCCN(Cc1c(C)nn(C(C)C)c1C)CC1CCN(Cc2ccccc2OC)CC1 12596884 OYVIBOXAUQVKSB-UHFFFAOYSA-N 442.648 4.450 0 50 IIAA Fc1ccccc1CN1CCC(CN(Cc2ccc3nonc3c2)C[C@H]2CCCO2)CC1 12763144 PBUJGNZPMWVERQ-JOCHJYFZSA-N 438.547 4.255 0 50 IIAA CCOc1ccc(NC(=S)N2CCN(C(=S)Nc3ccc(OCC)cc3)CC2)cc1 13959961 CJEBVWNAXCVUST-UHFFFAOYSA-N 444.626 4.195 0 50 IIAA O=C(Cc1c(F)cccc1Cl)N[C@@H]1CCCN(c2cc(-c3ccc(F)cc3)n[nH]2)C1 169780776 AJBHWCOACUGICD-MRXNPFEDSA-N 430.886 4.336 0 50 IIAA COC(=O)C[C@H](c1cc2ccccc2nc1O)c1c(O)ccc(C(=O)c2ccccc2)c1O 253623810 MXJIXFLHOJNBQI-GOSISDBHSA-N 443.455 4.278 0 50 IIAA biogenic O=C(O)c1ccc(F)c(S(=O)(=O)Nc2ccccc2SC[C@@H](O)c2ccccc2)c1 745978902 OJMHGFGRIJGJLO-GOSISDBHSA-N 447.509 4.150 0 50 IIAA O=C(NC[C@@H]1[C@H]2CCc3ccccc3[C@H]21)N1CCC(c2n[nH]c(-c3ccccc3)n2)CC1 1875263982 BAYXMNDFRVDQCN-DNVJHFABSA-N 427.552 4.337 0 50 IIAA O=C(Nc1cc(C(F)(F)F)cs1)[C@H](NS(=O)(=O)c1ccccc1)c1ccccc1 2325862417 SWVMGYKGQRJYDQ-QGZVFWFLSA-N 440.468 4.425 0 50 IIAA CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)c2ccc(Br)o2)cc1 1079685 FVDPJHNAYFMZPH-UHFFFAOYSA-N 441.347 4.248 0 50 IIAA COC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1 1121288 DXLDBSQILAUTMT-UHFFFAOYSA-N 431.410 4.419 0 50 IIAA COc1ccc(-n2c(SCC(=O)c3ccc4c(c3)OCO4)nc3ccccc3c2=O)cc1 1252533 QHYOKRDZRHDQBY-UHFFFAOYSA-N 446.484 4.098 0 50 IIAA O=c1[nH]nc(OCCCc2ccc(Cl)cc2)c(NCc2cccnc2)c1Br 1539352 YJMYSLFFZJUXOA-UHFFFAOYSA-N 449.736 4.205 0 50 IIAA CCOC(=O)[C@@]1(CCCc2ccccc2)CCCN(C(=O)c2cc(C(C)C)nn2C)C1 11703955 VALRQQFTBRKKJJ-VWLOTQADSA-N 425.573 4.352 0 50 IIAA COc1ccc(NC(=O)N2CCC[C@@H](CCC(=O)NCc3ccc(F)c(F)c3)C2)cc1 11754030 WUBRECZRSVXZNB-INIZCTEOSA-N 431.483 4.314 0 50 IIAA CSc1ccc2cc(CNCc3nonc3C)c(=O)n(Cc3ccccc3Cl)c2c1 14986719 PEEDVYRQLJXFJR-UHFFFAOYSA-N 440.956 4.406 0 50 IIAA CSc1cccc(NC(=O)CSc2nnc(COc3ccc(C)c(C)c3)n2C)c1 16426487 XKTUHXKXFVSIBG-UHFFFAOYSA-N 428.583 4.464 0 50 IIAA O=C(COc1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1)c1ccc(Br)cc1 100838660 WXIDKYMCUOOFRR-RTBURBONSA-N 440.293 4.166 0 50 IIAA CCOC(=O)[C@@H](c1ccc(Cl)cc1)N(CC(=O)Nc1ccc(NC(C)=O)cc1)C1CC1 225667786 NBGRDDGMQHUPRV-JOCHJYFZSA-N 443.931 4.006 0 50 IIAA O=C(CC[C@H]1N=C(O)N(c2ccccc2)C1=O)NCC[C@H](c1ccc(F)cc1)c1ccco1 252498007 QTTHKOMTQWWRDZ-NHCUHLMSSA-N 449.482 4.167 0 50 IIAA O=C(c1ccc2[nH]cnc2c1)N1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1 301816176 JCOYCEMQQWHEBB-UHFFFAOYSA-N 434.503 4.136 0 50 IIAA CN(Cc1ccc(CN(C)[C@@H](CO)c2cccc(F)c2)cc1)[C@H](CO)c1cccc(F)c1 2325719111 JQDPMGHNRLCLGV-WMPKNSHKSA-N 440.534 4.296 0 50 IIAA COc1ccc(C)cc1NC(=O)N1CCCN(C(=O)Nc2cc(C)ccc2OC)CC1 2325731120 XUONWCBAJCFWAF-UHFFFAOYSA-N 426.517 4.092 0 50 IIAA O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(-c2ccccc2)cc1 942082 HZVPVBVSVMMXDY-UHFFFAOYSA-N 430.489 4.197 0 50 IIAA COc1ccc(F)cc1S(=O)(=O)NCCc1c(C)[nH]c2ccc(OC(F)(F)F)cc12 1424305 QDTPOHPACPUIEJ-UHFFFAOYSA-N 446.422 4.044 0 50 IIAA Cc1ccc(C)c(-c2cc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)c1 2867487 GWCIXOYFCMNMMH-UHFFFAOYSA-N 445.544 4.096 0 50 IIAA O=C(O)c1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3)ccc2Cl)cc1 6076092 QBHBOXMMKPGXQE-UHFFFAOYSA-N 430.869 4.091 0 50 IIAA Cc1cc(-c2ccnc(-n3ncc(C(=O)NCCc4cccnc4)c3C3CC3)n2)c(C)s1 12152446 NDPPJRHRJYRHLM-UHFFFAOYSA-N 444.564 4.253 0 50 IIAA CCOc1ccccc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1 12285417 WJBBUSYGYZXMIS-UHFFFAOYSA-N 434.533 4.187 0 50 IIAA CCN1[C@@H](c2ccc(Cl)cc2)[C@@H](CNCc2c(OC)cccc2OC)C[C@@]1(C)CO 12760764 MNNQNCHEJVAVJS-DKLXNKCPSA-N 432.992 4.281 0 50 IIAA CN1CCC(N(C)Cc2cccc(OC[C@H]3CCCN(C(=O)CC4CCCC4)C3)c2)CC1 14886833 ISFWLPYWRQAFPE-DEOSSOPVSA-N 441.660 4.410 0 50 IIAA O=C(c1cccc(C(F)(F)F)c1)[C@@H]1CCCN(C(=O)CCc2ccc3c(c2)OCO3)C1 14959559 WUKXSBQUXRMIQF-QGZVFWFLSA-N 433.426 4.488 0 50 IIAA CCOC(=O)[C@@H]1CCCN(c2nc3cc(OC)c(OC)cc3cc2CNC2CCCC2)C1 15000174 OCUYOHPUDAKFKT-QGZVFWFLSA-N 441.572 4.064 0 50 IIAA O=C(c1c[nH]c2ccccc12)[C@@H](O)[C@@H](c1cccs1)N1CCN(c2ccccc2)CC1 15017686 JYSZSQQCXBFFHG-NOZRDPDXSA-N 431.561 4.337 0 50 IIAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)c2cc(C(C)C)on2)O3)n1 15073032 MGWWMKOZXPTWKF-AWEZNQCLSA-N 444.944 4.364 0 50 IIAA O=C(NCc1ccccc1)c1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)sc2c1CCCC2 17102474 GNJFAGZTGDIDKU-IAGOWNOFSA-N 438.549 4.162 0 50 IIAA Cc1cccn2c(CN[C@@H](C)c3nc(-c4ccccc4)no3)c(C(=O)N3CCCCC3)nc12 19787414 QVJHCVUFVCNQSB-SFHVURJKSA-N 444.539 4.170 0 50 IIAA O=C(CN1Cc2ccccc2O[C@@H](c2ccccc2)C1)N1CCC(c2ccncc2)CC1 39371664 RHDQVUJJSHPBJG-AREMUKBSSA-N 427.548 4.424 0 50 IIAA O=C1C[C@](CC(=O)N2C[C@H]3CCC[C@H]2C3)(c2ccc(-c3ccccc3)cc2)C(=O)N1C1CC1 104312903 VYRRIBRBEMWHGP-MPQSRKKISA-N 442.559 4.304 0 50 IIAA Cc1cc(C)nc(-n2nc(C)c(CC(=O)Nc3nc(Cl)c(Cl)cc3Cl)c2C)n1 170607578 VUMWDOHVJBSAIS-UHFFFAOYSA-N 439.734 4.432 0 50 IIAA Cc1ccc(N2CCN(S(=O)(=O)c3cc(C)c(C)cc3Br)CC2)cc1C 225539816 MLWDXEDMWCBOGL-UHFFFAOYSA-N 437.403 4.194 0 50 IIAA O=C(N[C@H](CC(=O)N1CCO[C@@H]2CCCC[C@H]21)c1ccccc1)c1ccccc1Cl 230133043 ABNOOAPVXJEJHK-YPAWHYETSA-N 426.944 4.371 0 50 IIAA CC(C)c1ccc(N2C(=O)N[C@@H](CCC(=O)N3CCCC[C@@H]3c3cccnc3)C2=O)cc1 409413892 GBUSOKFZVOAPFK-FCHUYYIVSA-N 434.540 4.164 0 50 IIAA COc1cccc(/C=C(\C(=O)OCc2nc3ccccc3c(C)c2Cl)n2nnnc2C)c1 817818599 DUMOBQZCOPNWEA-CIAFOILYSA-N 449.898 4.242 0 50 IIAA C[C@@H](NC(=O)c1cc2cc(Br)sc2[nH]1)c1cccc(N2CCNC2=O)c1 1875310884 GCWOZTFXNNNAJQ-SNVBAGLBSA-N 433.331 4.013 0 50 IIAA O=C(C[C@](O)(c1nc2ccccc2o1)C(F)(F)F)N[C@@H](c1ccccc1)[C@@H]1CCCO1 1875391777 JCTPJBVVKJBZTG-CUWPLCDZSA-N 434.414 4.004 0 50 IIAA CCc1ncc(C(=O)N[C@H](CNC(=O)c2ccc(CC3CC3)s2)C2CCCC2)c(C)n1 2325853411 OTILCYNSNYKANN-HXUWFJFHSA-N 440.613 4.080 0 50 IIAA O=C(N=[S@]1(=O)CCCN(c2nc3cccc(F)c3o2)CC1)[C@@H]1CCc2cc(F)ccc21 2332239189 ZRHINJIOOCMIMT-INZIPBBXSA-N 445.491 4.041 0 50 IIAA COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(-c3nc4ncccc4o3)cc2)c1 977659 OCMCSUDEIXIBCX-UHFFFAOYSA-N 434.477 4.034 0 50 IIAA COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)Cc1ccc(Cl)cc1 1064421 NIFOHKJLXCLBPZ-UHFFFAOYSA-N 443.912 4.250 0 50 IIAA C[C@H]1C[C@H](N(C(=O)CN2C(=O)c3ccccc3C2=O)c2ccccc2)c2ccccc2N1 2278810 HGVQCFIVBPDTEZ-SBUREZEXSA-N 425.488 4.261 0 50 IIAA COc1ccccc1N1CCN(C(=O)COc2cc(Cl)c(Cl)cc2Cl)CC1 2850580 ADRNAAYAILZFOQ-UHFFFAOYSA-N 429.731 4.383 0 50 IIAA COc1ccc(C(=O)N2CCC(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1OC 2998905 UEYZBAMRWCUOOA-UHFFFAOYSA-N 436.430 4.214 0 50 IIAA Cc1ccc(-n2ncc3c2CCC[C@H]3NC(=O)c2ccccc2N2CCOCC2)cc1C 11821070 OKCHKKQKLKQCRN-HSZRJFAPSA-N 430.552 4.133 0 50 IIAA COc1ccc(Cc2noc(CN3CCC[C@H](C(=O)CCc4ccccc4)C3)n2)cc1OC 11879560 MGRPGSBREQWWBS-NRFANRHFSA-N 449.551 4.092 0 50 IIAA COC(=O)c1sc2nc(CN3CCCCC3)ccc2c1NC(=O)Cc1ccccc1F 11880434 UBGDWTKWAHVCIT-UHFFFAOYSA-N 441.528 4.389 0 50 IIAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(C(=O)CSc2ccccn2)C3)c1 11996418 REAUCSSAKCNTRC-UHFFFAOYSA-N 436.533 4.279 0 50 IIAA CN(Cc1cccc(OC[C@@H](O)CN(C)C2CCCCC2)c1)Cc1nc2ccccc2o1 12075748 CZPJYBSAINTFTI-QFIPXVFZSA-N 437.584 4.464 0 50 IIAA CC(C)CN(C)[C@H]1CCc2c(sc3ncn(Cc4cnc5ccccc5c4)c(=O)c23)C1 12183931 WCNZYNVRWVWJEL-IBGZPJMESA-N 432.593 4.500 0 50 IIAA Cc1nc(CNC(=O)c2sc3ncnc(NC[C@H]4C[C@@H]5C=C[C@H]4C5)c3c2C)cs1 12282169 ARAILJSIAVVSPJ-QLFBSQMISA-N 425.583 4.319 0 50 IIAA CCCCn1c(CN(Cc2cnn(C)c2)C(C)C)cnc1S(=O)(=O)CCCC(C)C 12302557 DORLBUSYCXFTSC-UHFFFAOYSA-N 437.654 4.037 0 50 IIAA COc1ccc(NC(=O)CCC2CCN(C(=O)[C@@H](C)Oc3ccccc3)CC2)c(OC)c1 12438386 CGMYADBVSNYHST-GOSISDBHSA-N 440.540 4.129 0 50 IIAA COc1cc(-c2c(OC)cccc2OC)cc2c1OCCN(C(=O)Cc1ccsc1)C2 12450057 HVZKPVUJEZYJER-UHFFFAOYSA-N 439.533 4.405 0 50 IIAA Fc1ccc([C@@H]2Cn3nnc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)c3CO2)cc1 169758249 ZJVXVKGXTYNYJJ-INIZCTEOSA-N 447.348 4.304 0 50 IIAA CC(=O)c1ccc2nc(NS(=O)(=O)c3cc(C)ccc3Br)sc2c1 170609202 MZBCHIFEBXLCNN-UHFFFAOYSA-N 425.329 4.371 0 50 IIAA CCc1sc(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)c(C(=O)OC)c1-c1ccccc1 239338941 LLPKLFXKTDYZCP-LBTBCDHLSA-N 425.506 4.226 0 50 IIAA CCOC(=O)[C@@]12CCCC=C1N(Cc1ccc(-c3ccccc3)cc1)C(=O)[C@H]2CC(=O)NC 521836466 VFGLXHHVYNTCPD-AJTFRIOCSA-N 446.547 4.065 0 50 IIAA C[C@H](NC(=O)CC1(N2Cc3ccccc3C2=O)CCOCC1)C12CC3CC(CC(C3)C1)C2 888104668 JABUPFWZCYAILO-ABVOBTCJSA-N 436.596 4.303 0 50 IIAA CC(=O)N1CCN(c2ccccc2CN[C@H]2C[C@H]2Cc2ccc(C(F)(F)F)cc2)CC1 1875257167 NLKGMBLHZVQPTQ-IRLDBZIGSA-N 431.502 4.095 0 50 IIAA O=C(CCNC(=O)c1cnccn1)Nc1ccc(-c2nc3cccc(Cl)c3s2)cc1 1875263878 JCTVAEBWDNSRRF-UHFFFAOYSA-N 437.912 4.165 0 50 IIAA C[C@H](Cc1cncc2ccccc12)C(=O)N[C@H](C(=O)O)c1csc(Br)c1 2325877401 QHWSHHOPGAJAPM-DIFFPNOSSA-N 433.327 4.180 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2C)c2cc(C)cc(C)c2)cc1 1172307 WGKVRQRUNOLCCS-UHFFFAOYSA-N 436.577 4.432 0 50 IIAA COc1ccc(CNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 2873918 TVPACTHQOJULMG-UHFFFAOYSA-N 444.940 4.104 0 50 IIAA C[C@H](C(=O)NCc1ccc(Cl)cc1Cl)N(c1ccc(Cl)cc1)S(C)(=O)=O 2880926 RWZPWTYAUGTURP-LLVKDONJSA-N 435.760 4.118 0 50 IIAA CCCOc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1 3623137 AGKIESVXZBUTQA-UHFFFAOYSA-N 429.369 4.293 0 50 IIAA CC(C)c1cc(CNC(=O)[C@H]2CCCN(c3nc(-c4ccccc4)nc4c3CCC4)C2)on1 11933408 FNMWTCZYEWCOGO-IBGZPJMESA-N 445.567 4.277 0 50 IIAA CCc1nc2cc(C(=O)NC3CCCCC3)cc(NC(=O)c3ccccc3OC)c2n1C 12219005 DHMBZDSUOSLVQS-UHFFFAOYSA-N 434.540 4.459 0 50 IIAA CCOc1ccc(Cl)c(N2CCN(CCNC(=S)Nc3ccc(C)cc3)CC2)c1 16393536 FYECUDPISZSXQV-UHFFFAOYSA-N 433.021 4.156 0 50 IIAA FC(F)(F)c1cccc(N2CCN([C@H]3CCCN(Cc4cccc5c4OCO5)C3)CC2)c1 23374165 LDBZFFJBIMVVAT-NRFANRHFSA-N 447.501 4.221 0 50 IIAA CC1CCN([C@H](CNC(=O)[C@H](C)C2CN(C(=O)OC(C)(C)C)C2)c2ccccc2)CC1 170600664 NWQBDNPULUSROZ-DENIHFKCSA-N 429.605 4.079 0 50 IIAA CN1CCN([C@H](c2ccccc2)c2nc(-c3ccc(Oc4ccc(F)cc4)nc3)no2)CC1 170615956 FCYXATCPXJCUSV-HSZRJFAPSA-N 445.498 4.400 0 50 IIAA O=C1NCCN(C(=O)c2cc(Br)c3ccccc3c2)[C@H]1c1ccccc1F 1458248380 WFFFMANTOFVRRK-IBGZPJMESA-N 427.273 4.055 0 50 IIAA COc1cc(CN(CCc2ccccc2)C(=O)[C@@H]2CC(=O)OC23CCCC3)cc(OC)c1 1506424393 ZXGOUODVUACOHI-QHCPKHFHSA-N 437.536 4.151 0 50 IIAA CCCCNC(=O)Cc1c(-c2ccc(OC)cc2)oc2c(OC)c3c(c(OC)c12)OCO3 1848444073 HTCZUILBPNCEIT-UHFFFAOYSA-N 441.480 4.313 0 50 IIAA O=C(N[C@@H](CO)c1ccccc1)c1c(C(F)(F)F)nn(-c2ccccc2)c1C(F)F 2325727425 MZJLSCXFFMEUMM-AWEZNQCLSA-N 425.357 4.292 0 50 IIAA C[C@H](c1ccccc1)N1C[C@@H](C(=O)N[C@@H](C(=O)OC(C)(C)C)C2CCCCC2)CC1=O 2325819494 GSANYKSONFCVCL-PIPMEXSNSA-N 428.573 4.003 0 50 IIAA CCOC(=O)CCc1c(C)c2ccc(OCC(=O)OCc3ccccc3)c(C)c2oc1=O 2150283 YZPDMJAUUAKTSP-UHFFFAOYSA-N 438.476 4.028 0 50 IIAA biogenic COc1ccccc1NC(=S)N[C@H](NC(=O)c1ccccc1)C(Cl)(Cl)Cl 3130850 KWYLJMSFPXRYNO-HNNXBMFYSA-N 432.760 4.108 0 50 IIAA CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@@H](C(=O)O)C(C)C 3831602 ACWBQPMHZXGDFX-JOCHJYFZSA-N 435.528 4.162 0 50 IIAA biogenic,in-vitro CN(C)CCOc1ccc(CN(C)CC2CCN(CCc3cccc(F)c3)CC2)cc1 12385327 IBJZLHGBZNUHPN-UHFFFAOYSA-N 427.608 4.153 0 50 IIAA CCOC(=O)C1(C[C@@H]2CCCCO2)CCN(C(=O)Nc2cc(Cl)ccc2OC)CC1 12455077 GNNREOUHAIXVGH-KRWDZBQOSA-N 438.952 4.485 0 50 IIAA CN(C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NCc1ccncc1 14969081 GIHCDXMITDKSSJ-UHFFFAOYSA-N 432.549 4.115 0 50 IIAA COc1cc(/C=C\[N+](=O)[O-])cc(I)c1OCc1ccc(C)cc1 16292434 WNQFFPGZTDHYPF-FPLPWBNLSA-N 425.222 4.435 0 50 IIAA COc1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C[C@@H]4CCCO4)c3n2)cc1 20603771 SCRIAAMWRPTJOA-ZDUSSCGKSA-N 437.443 4.327 0 50 IIAA COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2 32073628 CPHKSXYZLCNIDB-DEOSSOPVSA-N 445.563 4.025 0 50 IIAA O=C1c2cccc(N3CCN(Cc4cccs4)CC3)c2C(=O)N1CCc1ccccc1F 59343242 IBTPDGQQSBUEKO-UHFFFAOYSA-N 449.551 4.048 0 50 IIAA COc1ccc(-c2noc(-c3nnn4c3CO[C@H](c3ccc(Cl)cc3)C4)n2)cc1F 169769945 BGYURKZKMIDCRN-KRWDZBQOSA-N 427.823 4.068 0 50 IIAA CCCc1ccc(OC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2)cc1 239105218 IBAQSEAFAKHGLJ-RXOWOHSCSA-N 427.500 4.416 0 50 IIAA C/C=C/C=C/C(=O)Nc1ccc(C(=O)OC[C@@H]2CC(=O)N(CCc3ccccc3)C2)cc1 253426346 ZIJUIGAUCSJHAK-VMKRWBKMSA-N 432.520 4.005 0 50 IIAA CC1(C)CC[C@H](NC(=O)N2C[C@@H](C[C@H]3COCC(=O)N3)c3ccccc32)c2ccccc21 489182781 GFTSTCLHBPFEAW-FGSXEWAUSA-N 433.552 4.018 0 50 IIAA C[C@H](NC(=O)c1cccc(-c2cnc3nc(O)n(C)c3c2)c1)c1nc2ccc(Cl)cc2[nH]1 771826410 OONUWRKNEYXHOD-LBPRGKRZSA-N 446.898 4.362 0 50 IIAA Cc1cccc(Nc2nc(N)nc(CN3CC[C@@](O)(c4ccccc4)[C@H]4CCCC[C@H]43)n2)c1 1529167680 LTOSGAMBWBXXIB-VVZHRXSXSA-N 444.583 4.158 0 50 IIAA NC(=O)CSc1ccccc1C(=O)Nc1ccc2c(c1)CCCN2Cc1ccccc1 1875390156 UCWXWFSGYDDFEL-UHFFFAOYSA-N 431.561 4.469 0 50 IIAA C[C@H](Cc1ccc(Br)cc1)C(=O)N[C@@](C)(C(=O)O)c1cc(F)ccc1F 2325877705 YIQHWSZHSRXOKM-NSPYISDASA-N 426.257 4.022 0 50 IIAA Cc1cccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)c1C 1067113 RRFVCMMVXLYIDV-UHFFFAOYSA-N 443.547 4.283 0 50 IIAA CCOC(=O)CN1C(=O)S/C(=C/c2ccc(O[C@@H](C)CC)c(Br)c2)C1=O 1166600 ZBHADQVTZYKJPX-ZRRZQRFHSA-N 442.331 4.226 0 50 IIAA O=C(Nc1cccc(NC(=O)c2ccccc2I)c1)c1ccco1 1186783 LFUPIZBCCSRLGL-UHFFFAOYSA-N 432.217 4.389 0 50 IIAA CC(C)c1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3)n2C)cc1 2841404 YGVWAINDXVRCEL-MRXNPFEDSA-N 437.569 4.160 0 50 IIAA CCN1C(=O)c2ccccc2[S@@](=O)c2ccc(C(=O)NCc3ccc(Cl)cc3)cc21 8597290 FATDSCCMZORENE-PMERELPUSA-N 438.936 4.417 0 50 IIAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1 11582344 KHWAVBYANPTJJF-BDTNDASRSA-N 434.879 4.400 0 50 IIAA O=C(NC1CC1)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccc3ccccc3c2)C1 14537269 FPCXHDMDQHATLQ-YADHBBJMSA-N 445.538 4.334 0 50 IIAA CCCCN(Cc1ccccc1)C(=O)Cn1cc(NC(=O)CCOc2ccccc2)cn1 14957090 JICBKTSOEWGTFC-UHFFFAOYSA-N 434.540 4.120 0 50 IIAA CC(=O)N1CCCN(c2nc(CN(C)[C@H](C)c3cccs3)nc3c(C)cccc23)CC1 14969974 ZSAQKOXTQFKGMU-GOSISDBHSA-N 437.613 4.251 0 50 IIAA COC(=O)c1ccc(CN2CCC(Oc3ccc(C(=O)N4CCCCC4)cc3)CC2)cc1 15073339 NXOJSMUPYSCISR-UHFFFAOYSA-N 436.552 4.143 0 50 IIAA Cc1cc(C)cc(-n2ncc3c2CCC[C@@H]3NC(=O)CCN2Cc3ccccc3C2=O)c1 15078499 ZNBHRIPVSXZONR-QHCPKHFHSA-N 428.536 4.029 0 50 IIAA C[C@]1(Cc2cncnc2)C(=O)N(c2nc[nH]n2)c2ccc(-c3ccc(F)c(Cl)c3)cc21 43203633 OABSWPUPIHULMQ-JOCHJYFZSA-N 434.862 4.233 0 50 IIAA in-vitro COC(=O)c1cccc(SC)c1NS(=O)(=O)c1cc(C)ccc1Br 225606271 CXBLXAIDORGDRT-UHFFFAOYSA-N 430.345 4.067 0 50 IIAA Cc1cc(C)cc(-n2nc(C(=O)N3C[C@@H](C(=O)O)[C@H](c4ccc(Cl)cc4)C3)cc2C)c1 427786672 SFNUXWZXFXJBAH-LEWJYISDSA-N 437.927 4.391 0 50 IIAA Cn1c(CCNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1ccccc1 463399727 ZXNIINVWSFXPQQ-UHFFFAOYSA-N 442.363 4.492 0 50 IIAA O=C(C[C@H]1Sc2ccc(Cl)cc2NC1=O)Nc1ncc(C[C@H]2CCCOC2)s1 1875336957 LMGRUWIJJJLZCI-BDJLRTHQSA-N 437.974 4.207 0 50 IIAA Cc1cccc(C(=O)N2N=C(c3ccc(Br)cc3)C[C@@]2(O)C(F)(F)F)c1 1212905 XPOLWBHEMLWILY-QGZVFWFLSA-N 427.220 4.259 0 50 IIAA COc1ccc([C@H]2c3cc(OC)c(OC)cc3CC(=O)N2c2cccc(C(=O)O)c2)cc1 2987257 WLUXZVBXTFFNLB-DEOSSOPVSA-N 433.460 4.089 0 50 IIAA C[C@@H](CNC(=O)c1ccc(Cn2c(=O)c3cccn3c3cccnc32)cc1)c1ccccc1 8589065 IUQUEMXQMCQSTE-IBGZPJMESA-N 436.515 4.231 0 50 IIAA COc1ccc(C(=O)N2CCC[C@@H](CCC(=O)NCc3ccccc3Cl)C2)cc1OC 11717756 ADUNEIRCOQQWST-KRWDZBQOSA-N 444.959 4.306 0 50 IIAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN([C@H](C)Cc3ccc(C)cn3)CC2)c1 11753545 NBMRYEGKEKKCRZ-HXUWFJFHSA-N 437.584 4.109 0 50 IIAA COc1ccc(/C=C/C(=O)NC[C@@H]2Cc3cc(F)cc(-c4nc(C)cnc4C)c3O2)cc1 11977075 ZHKFKRBPPHZUEN-JLXBBBJOSA-N 433.483 4.041 0 50 IIAA O=C(NC1CCCC1)c1ccc(N2CCC(NC[C@@H]3OCCc4ccccc43)CC2)cc1 11982282 IPYSQJYXXCCXKG-SANMLTNESA-N 433.596 4.231 0 50 IIAA COc1ccc(CN2CCOc3ccc([C@](C)(O)COc4ccccc4)cc3C2)c(OC)c1 12245605 BHMCQMNHJBDRBS-HHHXNRCGSA-N 449.547 4.385 0 50 IIAA CN(Cc1ccc(F)cc1)Cc1cccc(OC[C@H](O)CN2CCc3ccccc3C2)c1 14980325 ZFHXNGAZQPAAOX-AREMUKBSSA-N 434.555 4.256 0 50 IIAA COc1ccc(CCN[C@@H]2CCCN(c3nc(C)c4cc(F)ccc4n3)CC2)cc1OC 14986507 LVFDFIKBIIWYHN-HXUWFJFHSA-N 438.547 4.286 0 50 IIAA O=C(COc1ccc2ccccc2c1Br)N1CCN(Cc2ccccc2)CC1 16381490 QHYWEXSSKXZKOG-UHFFFAOYSA-N 439.353 4.326 0 50 IIAA CCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1ccccc1-c1ccco1)CC2 20866325 RYRYBJHVKWKRFS-UHFFFAOYSA-N 444.535 4.161 0 50 IIAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCC(N2C[C@H](C)O[C@H](C)C2)CC1 20998376 RAPDGIJGJVMKRN-GASCZTMLSA-N 447.963 4.106 0 50 IIAA O=C(COc1ccc(Cl)cc1)N[C@@H]1CCCN(c2cc(-c3ccc(F)cc3)n[nH]2)C1 169753611 LDJWJEWMPQENIK-GOSISDBHSA-N 428.895 4.033 0 50 IIAA Cc1ccccc1-n1nc(C(=O)NC[C@@H](O)c2ccc(Cl)cc2Cl)c2c1CCC2 170625243 ZUJRLCWNDAWDRD-HXUWFJFHSA-N 430.335 4.440 0 50 IIAA O=C(NCCc1csc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)n1)[C@H]1C[C@@H]1c1ccccc1 225629309 RUSBALDBXGUUSG-YUMYIRISSA-N 431.561 4.348 0 50 IIAA COc1ccc(OC)c(C2=NN(C(=O)CCCC(=O)O)[C@@H](c3ccc(Cl)cc3)C2)c1 225849758 XHSWOYHXXZTXJJ-LJQANCHMSA-N 430.888 4.290 0 50 IIAA Cc1ccccc1[C@H](C)c1noc(C2CCN(S(=O)(=O)c3ccccc3F)CC2)n1 238936981 SRSKLZLKOAOHET-INIZCTEOSA-N 429.517 4.237 0 50 IIAA O=C(Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)c1ncn(-c2ccc(Cl)cc2)n1 261490687 XFWZOEWQFRYRAN-UHFFFAOYSA-N 434.761 4.298 0 50 IIAA Cc1cccnc1OC1CCN(C(=O)c2cccnc2SCc2c(C)noc2C)CC1 328593647 SGLGIYJDBSBHMC-UHFFFAOYSA-N 438.553 4.366 0 50 IIAA C[C@]1(c2ccc(Br)s2)NC(=O)N(Cc2nc(Cl)ccc2Cl)C1=O 762475411 PMESBPSCVAMORK-CQSZACIVSA-N 435.130 4.180 0 50 IIAA Cc1ccc(C)c(OCCc2nnc(NC(=O)[C@H]3CCCN(c4ccccn4)C3)s2)c1 1529178794 PKEZXYWFPRNYFH-SFHVURJKSA-N 437.569 4.027 0 50 IIAA O=C(N[C@H](Cc1ccccc1)C(=O)NCCc1cc(Cl)ccc1Cl)c1ccco1 2325731828 FSKFMUVCMSVQGY-LJQANCHMSA-N 431.319 4.286 0 50 IIAA O=C(NS(=O)(=O)/C=C/c1cccc(Br)c1)c1scnc1C1CCCC1 2325883714 HHTKBBKIUINIGY-CMDGGOBGSA-N 441.372 4.294 0 50 IIAA CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc(Cl)c1OCc1ccccc1 1159299 SLZODLBBNMUGFP-IBGZPJMESA-N 430.888 4.119 0 50 IIAA CCCOC(=O)c1cccc(NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1 1775853 KUNDMWUBYYVOHZ-UHFFFAOYSA-N 428.444 4.306 0 50 IIAA O=C(CSc1nnc(-c2ccccc2)n1Cc1ccccc1)NCCOc1ccccc1 3002105 IRRBFQCGCZCHGV-UHFFFAOYSA-N 444.560 4.281 0 50 IIAA CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OC[C@@H](O)CNC(C)(C)C)cc12 9601936 NJRTVOHNUFWLMU-FQEVSTJZSA-N 438.568 4.303 0 50 IIAA COc1cccc(C(=O)N2CCC[C@@H](CCC(=O)NCc3ccccc3Cl)C2)c1OC 11844419 MBBFMGRMILBGFF-KRWDZBQOSA-N 444.959 4.306 0 50 IIAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(C(=O)CC3=CCCCC3)C2)c(OC)c1 12297272 YTWFZNXCYCLGIH-FQEVSTJZSA-N 428.573 4.229 0 50 IIAA c1ccc(CO[C@H]2[C@H]3OC[C@@H](O3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1 100083389 JSRSLTCFTYHIRT-ACFIUOAZSA-N 432.516 4.498 0 50 IIAA biogenic COc1ccc([C@H](NCc2ccc(OC)nc2)[C@H]2CCCN2C(=O)OC(C)(C)C)cc1 170606806 VBUBCNLMYHSBJS-IRLDBZIGSA-N 427.545 4.329 0 50 IIAA Cc1ccc(Cl)cc1N1CC[C@@H](CNC(=O)c2nnn(-c3cccc(Cl)c3)c2C)C1 170618337 WVSJESKZOVMNHD-INIZCTEOSA-N 444.366 4.447 0 50 IIAA CC(C)=C1[C@H]2CC[C@H]1[C@H](C(=O)Nc1sc(Cc3ccccc3)cc1C(N)=O)[C@H]2C(=O)O 239174208 PNHFAXQESSGJCF-YKCBXCCJSA-N 438.549 4.070 0 50 IIAA S=C(NC1CCN(Cc2ccccc2)CC1)N[C@@H]1CCN(c2ccc(Cl)cc2)C1 253392698 MHCVGVIBPMDMFM-OAQYLSRUSA-N 429.033 4.047 0 50 IIAA CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1 844474 LDLPKQZXMLOWTM-GOSISDBHSA-N 435.263 4.093 0 50 IIAA CCOc1ccc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2cccc(Br)c2)cc1 845573 VRCASXZMFJKMPT-GOSISDBHSA-N 430.302 4.114 0 50 IIAA COC(=O)C1=C(c2ccccc2)Nc2ncnn2[C@@H]1c1ccc(OCc2ccccc2)cc1 1063278 JNNKVQCITPUOKJ-XMMPIXPASA-N 438.487 4.456 0 50 IIAA Cc1cccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)c1 1147439 NFQFTSOMCJYFSW-UHFFFAOYSA-N 436.942 4.250 0 50 IIAA CCOC(=O)c1c(NC(=O)CSCC(=O)Nc2ccccc2)sc2c1CCCC2 1910721 UTASHFGFCIHNIU-UHFFFAOYSA-N 432.567 4.114 0 50 IIAA CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1ccncc1 2367698 YGSUKVHRWSQYJS-UHFFFAOYSA-N 432.347 4.162 0 50 IIAA O=C1NC(=O)[C@@](CCCc2ccccc2)(C2CCN(Cc3ccc(Cl)cc3)CC2)N1 12041378 WGDZGTCUCQDNEF-XMMPIXPASA-N 425.960 4.153 0 50 IIAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)Cc3csc(C(C)=O)c3)C2)c(C)c1 12297364 CWTTZQHLDYGUNZ-GOSISDBHSA-N 442.581 4.468 0 50 IIAA CCOC(=O)N1CCN(c2ccc(NC(=O)Nc3ccc(OC)cc3)cc2Cl)CC1 12413574 GAATWHRGVMXTFU-UHFFFAOYSA-N 432.908 4.271 0 50 IIAA Cn1c2c(cc(Cc3c(F)cccc3Cl)c1=O)CN(Cc1ccc3c(c1)CCO3)CC2 14740802 WHDLEBVBDPIVHY-UHFFFAOYSA-N 438.930 4.262 0 50 IIAA O=C1CC[C@@H](N2CCN(C/C=C/c3ccccc3)CC2)CCN1Cc1ccc(F)cc1F 19744687 NFBSHVHZWGONJH-PTGVWUEVSA-N 439.550 4.177 0 50 IIAA COc1cc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2)ccc1O 35807522 BKGNLSHFTSZWQC-IEXUWNMDSA-N 444.959 4.361 0 50 IIAA biogenic O=C1C[C@H](N2CCC(c3nc4ccccc4s3)CC2)C(=O)N1c1cccc(Cl)c1 100637731 YUXGEAYYXPGKHO-SFHVURJKSA-N 425.941 4.461 0 50 IIAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1 143592199 ADWLDFXLYJEDMV-RBZQAINGSA-N 444.487 4.063 0 50 IIAA C[C@H]1CN(c2ccccc2NC(=O)c2coc(CNC(=O)OC(C)(C)C)c2)C[C@H](C)O1 170602164 KOAFHWVSDKOERW-HOTGVXAUSA-N 429.517 4.170 0 50 IIAA O=S(=O)(Nc1nnc2cc(OCC34CC5CC(CC(C5)C3)C4)c(C3CC3)cn12)C1CC1 230815227 FPERPEQIXLOVIK-UHFFFAOYSA-N 442.585 4.106 0 50 IIAA Cc1ccn2c(NC(=O)C[C@@H](NC(=O)OCc3ccccc3)c3ccccc3)nnc2c1 1875265265 ANQARRSHHUWLSZ-HXUWFJFHSA-N 429.480 4.034 0 50 IIAA C[C@H]1CCc2cc(F)cc3c(=O)c(-c4nc(-c5cc(OCC(F)F)ccn5)no4)cn1c23 1875333292 MKAFMXMRVRHEGE-NSHDSACASA-N 442.397 4.404 0 50 IIAA CN(CC1CN(C(=O)OCc2ccccc2)C1)C(=O)c1cc(-c2ccc(Cl)cc2)no1 1875334040 WCKVPYKYQWYBNH-UHFFFAOYSA-N 439.899 4.336 0 50 IIAA COc1cc2c(cc1OC)[C@@H](CC(=O)O)N(C(=O)c1cc3sc(Cl)cc3[nH]1)CC2 2325876169 MAPGKXPOTDYGDK-CQSZACIVSA-N 434.901 4.114 0 50 IIAA COC(=O)c1c(NC(=O)COc2ccc(Br)cc2)sc2c1CC[C@H](C)C2 729922 KLZYCSMHKACZJO-NSHDSACASA-N 438.343 4.440 0 50 IIAA O=C(CS[C@@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O)Nc1ccccc1F 1051855 LWDLZTZNGRRBRN-OAHLLOKOSA-N 427.284 4.136 0 50 IIAA CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)OC)cc(Cl)c1OCc1ccccc1 1121318 NLKUSEXDEHWVGF-IBGZPJMESA-N 446.956 4.284 0 50 IIAA O=C(Nc1ccccc1I)c1ccc(NC(=O)c2ccco2)cc1 1162113 VSGLIQRVMTWWFT-UHFFFAOYSA-N 432.217 4.389 0 50 IIAA Cc1nn(Cc2ccc(C(=O)NC3C4CC5CC(C4)CC3C5)o2)c(C)c1Br 2763313 QZWBRACYOPBUKD-UHFFFAOYSA-N 432.362 4.458 0 50 IIAA O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@@H](NCCc1cccnc1)CC3 11982798 IAONSIPEVMALID-NRFANRHFSA-N 444.604 4.175 0 50 IIAA Cc1ccc(S(=O)(=O)NC[C@H](C)Oc2cccc(CN(C)Cc3ccsc3)c2)cc1 12052598 QJQXRSFCMRNLRX-IBGZPJMESA-N 444.622 4.434 0 50 IIAA C[C@@H]1CCCN(C(=O)C[C@@]2(c3ccc(-c4ccccc4)cc3)CC(=O)N(C3CC3)C2=O)C1 12155184 UYMFSCBNFABKMI-WINIVTDRSA-N 430.548 4.161 0 50 IIAA CC(C)c1nc(CNCc2ccc(OC[C@@H](O)CN(C)Cc3ccccc3)cc2)cs1 12704799 CKVWESMYPLAJIR-QHCPKHFHSA-N 439.625 4.428 0 50 IIAA COc1ccc(NC(=O)Cn2c3c(sc2=O)C(C)(C)[C@H]2[C@H]4CC[C@@H](C4)[C@H]2S3)cc1 170612617 MDFLHGSYZWWYAM-DSIZOQBWSA-N 430.595 4.355 0 50 IIAA Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C(C)(F)F)c3)CC2)c(C)c1 444321241 SPYOXWBBAXLNLI-UHFFFAOYSA-N 436.524 4.455 0 50 IIAA O=C(N=[S@]1(=O)CCCN(C(=O)c2cscc2C(F)F)CC1)[C@@H]1C[C@@H]1C1CCCC1 2332238801 MAZQXAPFCAHWTJ-YSVMAZNTSA-N 444.569 4.353 0 50 IIAA C[C@H](C(=O)Nc1cccc(Br)c1)N1c2cccc3cccc(c23)S1(=O)=O 1078646 KHDVYLLVQCRJEZ-GFCCVEGCSA-N 431.311 4.138 0 50 IIAA Cc1ccc(-c2n[nH]c(S[C@H]3CC(=O)N(c4cccc(C(F)(F)F)c4)C3=O)n2)cc1 1241553 UVXNNWUGXUKGAB-HNNXBMFYSA-N 432.427 4.223 0 50 IIAA NC(=O)c1c(NC(=O)c2cnn3c(C(F)F)cc(C4CC4)nc23)sc2c1CCCCC2 2778192 PZFOYCOBFLWDCF-UHFFFAOYSA-N 445.495 4.226 0 50 IIAA O=C1N[C@H](c2ccccc2Cl)[C@H](C(=O)c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1 8915407 RWECVCFVBJZYFD-CPUCHLNUSA-N 433.213 4.097 0 50 IIAA COc1cc(/C=c2/sc3nc4ccccc4n3c2=O)ccc1OCc1ccccc1C 9424938 WYGOZDQNOOINDZ-OEAKJJBVSA-N 428.513 4.353 0 50 IIAA Cc1cccc(N2CCN(C(=O)C3CCN(C(=O)c4ccccc4Cl)CC3)CC2)c1C 12863512 VXSWGSFSNAXQHB-UHFFFAOYSA-N 439.987 4.158 0 50 IIAA CN(Cc1ccco1)C(=O)c1nn(C)c2c1C[C@H](N(C)Cc1cc3ccccc3s1)CC2 14541607 KNWVAJCGZOPLEV-GOSISDBHSA-N 448.592 4.489 0 50 IIAA O=C(c1ccc2ccccc2c1)[C@H]1CCCN(C(=O)CCN2Cc3ccccc3C2=O)C1 14948469 NEBDLXLIEZSFPL-QHCPKHFHSA-N 426.516 4.307 0 50 IIAA COc1ccccc1CC(=O)NC[C@@H]1Cc2cc(F)cc(-c3ccc(C(C)=O)s3)c2O1 14969302 KTALUVYNCOBYGX-SFHVURJKSA-N 439.508 4.428 0 50 IIAA COc1cccc([C@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN32)c1OCC(=O)O 15016250 RHLOLFNATCNKJE-UZUQRXQVSA-N 436.489 4.462 0 50 IIAA COc1ccc(/C=C(/NC(=O)c2cccs2)C(=O)Nc2cccc(F)c2)cc1OC 16115504 ZDWOUYJFCCXUAA-GZTJUZNOSA-N 426.469 4.314 0 50 IIAA Cc1cc(C[C@@H](C)NC(=O)c2c[nH]cc2-c2ccc3c(c2)OCCO3)n(-c2ccccc2)n1 448443575 ACKKPEPHQOLBHZ-QGZVFWFLSA-N 442.519 4.308 0 50 IIAA CC1(C)NC(=O)N(c2cccc(NC(=O)N3CCC[C@]4(CCCc5ccccc54)C3)c2)C1=O 463916200 QQJRCGYPGIOKLV-AREMUKBSSA-N 446.551 4.423 0 50 IIAA CCc1ccc(-c2csc(NC(=O)[C@@H](C)N[C@@H](C)C3CCN(C(=O)OC)CC3)n2)cc1 1875263017 ZBMQRVDPHQHCMK-JKSUJKDBSA-N 444.601 4.156 0 50 IIAA Cc1cc(Oc2cc(Cl)ccc2CNC(=O)NC[C@@H](C)N2CCOCC2)ccc1F 1875335029 PKDHZGVUJHFNEB-MRXNPFEDSA-N 435.927 4.100 0 50 IIAA O=C(Nc1ccc2c(c1)CCN2C(=O)c1ccoc1)c1cnn(CC(F)(F)F)c1C1CC1 1875336510 GVTNGIMKJXYOJA-UHFFFAOYSA-N 444.413 4.371 0 50 IIAA O=C(c1cncc(F)c1)N1C[C@H]2CC[C@H]1[C@@H](Nc1cc(-c3ccccc3)nc3ccnn13)C2 1875359797 QFSCFJGBHYYLMP-SSKFGXFMSA-N 442.498 4.036 0 50 IIAA Cc1nccc(-c2ccccc2)c1C(=O)N1CCCCNC(=O)C[C@H]2CCCCN2CCC1 2100534244 ZMRJLMOQKQZBJM-HSZRJFAPSA-N 448.611 4.044 0 50 IIAA Cc1ccccc1C[C@@H](CO)CN[C@H](C)CCc1ccc(I)cc1 2325841699 DKIYIDNGRIOKOC-IEBWSBKVSA-N 437.365 4.362 0 50 IIAA Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N(C)Cc4cn(C)nc4C)c3N2)cc1 647223 KVKUHORDIPPNRA-OALUTQOASA-N 446.477 4.166 0 50 IIAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4cnn(CC)c4)cc3n2)s1 653945 YCLIIYJRULJTSE-UHFFFAOYSA-N 448.474 4.185 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccccc2Cl)cc1 1131696 NTBWJJPNFJUDEA-UHFFFAOYSA-N 428.941 4.478 0 50 IIAA Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1-n1c(S)nnc1-c1ccnn1C 2730743 MHORIRQVERAYDV-UHFFFAOYSA-N 434.356 4.125 0 50 IIAA Cn1nc(C(F)(F)F)c(Cl)c1C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 2779002 YZJBXKQCGNDKNC-UHFFFAOYSA-N 439.699 4.470 0 50 IIAA COc1ccc(-n2cc(CNCCSc3nccn3C)c(-c3cccc(F)c3)n2)cc1 11663358 FGWMEQQKNZDUFH-UHFFFAOYSA-N 437.544 4.302 0 50 IIAA COc1cc(CN(Cc2ccncc2)CC2CCN(C3CCN(C)CC3)CC2)ccc1F 11820558 KVLYHUQULHBVHN-UHFFFAOYSA-N 440.607 4.038 0 50 IIAA COc1ccccc1[C@H]1CN(CCNC(=O)c2ccc(C(C)=O)cc2)Cc2ccccc2O1 11841762 RNIDQRKPBJTOLW-AREMUKBSSA-N 444.531 4.264 0 50 IIAA CCn1c(-c2ccccc2F)nc2cc(C(=O)N3CCSCC3)cc(NC(C)=O)c21 12210068 VOXGWRVBBICOMO-UHFFFAOYSA-N 426.517 4.010 0 50 IIAA COc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)ccc1OCc1cccc(C)c1 14257508 LIRREICBWCCMOV-UHFFFAOYSA-N 434.496 4.237 0 50 IIAA COc1ncccc1C(=O)N1CCC(CCC(=O)N2CCC(Cc3ccccc3)CC2)CC1 14949504 QPMHORXHYMNWRQ-UHFFFAOYSA-N 449.595 4.204 0 50 IIAA COc1ccc(S(=O)(=O)Oc2ccc(/C=C3/N=C(c4ccc(C)cc4)OC3=O)cc2)cc1 15277430 UOHPHAIJTSHDKD-PXLXIMEGSA-N 449.484 4.116 0 50 IIAA OCC[C@H]1CN(C2CCN(c3ccc4c(c3)CCC4)CC2)CCN1CCCc1ccccc1 23373346 HDMMECUAHZQXGT-LJAQVGFWSA-N 447.667 4.146 0 50 IIAA COc1ccc(-c2nc(CN3CCN(c4ncc5ccccc5n4)CC3)c(C)o2)c(F)c1 55060751 FNDVQXCWELPQEE-UHFFFAOYSA-N 433.487 4.063 0 50 IIAA O=C(Nc1cccc(Oc2cnccn2)c1)c1cc(=O)c2cc(Br)ccc2[nH]1 170626253 AFUJLZLMDFSVCU-UHFFFAOYSA-N 437.253 4.125 0 50 IIAA O=C([C@H]1C[C@@H]1c1c(F)cccc1F)N(c1ccc(O)cc1)S(=O)(=O)c1ccccc1 170629417 BXQKQMOXZPUSJU-ROUUACIJSA-N 429.444 4.196 0 50 IIAA Cc1cccc([C@@H]2NC(=O)N(c3cccc(C(=O)N4CCc5ccccc54)c3)C2=O)c1C 445948548 ZYTJTNQMSPQBBY-QHCPKHFHSA-N 425.488 4.304 0 50 IIAA C[C@H]1CCC[C@@H]1CNC(=O)N(C)Cc1cccc(Br)c1OCC(C)(C)O 466704825 SGZYUEBYOPYNQL-LSDHHAIUSA-N 427.383 4.176 0 50 IIAA Cc1noc2nc(-c3cccs3)cc(C(=O)N[C@@H]3CCOC4(CCSCC4)C3)c12 1875264158 FPQDMBLMXUEGHH-CQSZACIVSA-N 429.567 4.434 0 50 IIAA O=C(OC1CCN(c2cccnn2)CC1)c1ccc2ncn(-c3ccc(Cl)cc3)c2c1 2325726877 RRJFKXAITJTNGR-UHFFFAOYSA-N 433.899 4.295 0 50 IIAA O=C(OC[C@H]1CO[C@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1)c1ccccc1 638711 OYTQFYBMBBVDPN-UWJYYQICSA-N 433.291 4.315 0 50 IIAA CC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c1 793028 STSKRLUGBFLKTR-UHFFFAOYSA-N 434.945 4.360 0 50 IIAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCc3ccccc3)ccc2Cl)cc1 1049325 PDOJCEVDHJRVMJ-UHFFFAOYSA-N 428.941 4.422 0 50 IIAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NC[C@H]4CCCO4)c(Cl)c3n2)cc1 1217018 PQAOIBKARJFEJU-CYBMUJFWSA-N 438.837 4.286 0 50 IIAA CCCCN(CCCC)C(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1 4338364 TXXZSJKVKLAVKZ-UHFFFAOYSA-N 437.562 4.283 0 50 IIAA CC(=O)Nc1ccccc1-c1nc(CNC(=O)c2cccc(-n3nc(C)cc3C)c2)c(C)o1 11814825 COZDQLHSVPOOML-UHFFFAOYSA-N 443.507 4.341 0 50 IIAA COc1ccccc1[C@@H]1CN(CCNC(=O)c2ccc(C(C)=O)cc2)Cc2ccccc2O1 11841760 RNIDQRKPBJTOLW-SANMLTNESA-N 444.531 4.264 0 50 IIAA Cc1cc(C(=O)N(Cc2cccc(OCCc3ccsc3)c2)C[C@@H]2CCCO2)n(C)n1 11881107 GAUHPXGAKLNRTQ-QFIPXVFZSA-N 439.581 4.233 0 50 IIAA CCOC(=O)c1ccccc1NC(=O)CSc1nnc(Cc2ccc(Cl)cc2)o1 16448514 VLDLJHHIPKGDPH-UHFFFAOYSA-N 431.901 4.221 0 50 IIAA C/C=C(\C)C(=O)O[C@@H]1[C@@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C 85989505 UFUVJROSOIXJGR-OTRDLXLWSA-N 428.481 4.472 0 50 IIAA biogenic C[C@@H]1CCC[C@H](N2C(=O)[C@@](NC(=O)CCC3CCCCC3)(C(F)(F)F)N=C2O)[C@@H]1C 227165510 CDTOJBWUWRECHM-NKSTXHLWSA-N 431.499 4.303 0 50 IIAA CC(=O)c1ccc(O[C@@H]2C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccc(Br)c2)cc1 242389498 ZXRDEEIVCOQLJO-HKBOAZHASA-N 444.325 4.162 0 50 IIAA O=C(Cc1csc(-c2ccc(OC(F)(F)F)cc2)n1)NC[C@H]1CC[C@H](C(=O)O)CC1 253388848 OEGMDPBLBBZKGJ-MQMHXKEQSA-N 442.459 4.258 0 50 IIAA O=C(c1n[nH]c2c1CCc1ccccc1-2)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21 253406434 IXXDWTWTRRMKFM-KCPSDCJVSA-N 428.580 4.211 0 50 IIAA biogenic COc1cnccc1N1CCN(C(=O)[C@@H]2CC=CC[C@H]2c2nc3ccccc3s2)CC1 478458548 LNZVHHVEEISUFR-QZTJIDSGSA-N 434.565 4.099 0 50 IIAA Cc1cc(C(=O)COC(=O)c2nnc(O)c3ccccc23)c(C)n1CCc1ccc(F)cc1 745883830 NICYQMFBWUQWGL-UHFFFAOYSA-N 447.466 4.175 0 50 IIAA CCCC[C@]1(C2CCCCC2)Cc2ccccc2[C@H]2N=C(SCC(N)=O)NC(=O)[C@H]21 822831074 RABDNUPKXMQHGU-YZUZCNPQSA-N 427.614 4.361 0 50 IIAA Cc1ccc2cc(CN3CCC(c4nc(C(C)C)no4)CC3)c(N3CCOCC3)nc2c1 952971381 SEKFEOKCKIYEDZ-UHFFFAOYSA-N 435.572 4.266 0 50 IIAA COC(=O)c1c(SCc2noc(-c3ccc(F)cc3F)n2)nc2ccccc2c1O 1875339258 YSLLKIUSIHEGIB-UHFFFAOYSA-N 429.404 4.348 0 50 IIAA COc1ccc(C(C)=O)cc1CN(CCn1ccnc1)Cc1ccc(Br)o1 2325719593 CDTYMENAVIXLTO-UHFFFAOYSA-N 432.318 4.152 0 50 IIAA CCOc1ccc(N2C[C@H](C(=O)Nc3ccc(Br)c(Cl)c3)CC2=O)cc1 1072484 GAVZTZRKYSIVSM-GFCCVEGCSA-N 437.721 4.493 0 50 IIAA Cc1cc(C)c(OCC(=O)Nc2ncc(I)cc2C)c(Cl)c1 1110163 ZLEOWRVCRBRQJR-UHFFFAOYSA-N 430.673 4.282 0 50 IIAA Cc1cc(NC(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)ccc1Br 1110241 WSIAVINJPMNCTR-UHFFFAOYSA-N 445.766 4.124 0 50 IIAA O=C(CCCN1C(=O)[C@@H](c2ccccc2)Oc2cccnc21)NCCc1ccc(Cl)cc1 9114900 WMSNUSJZSVMRML-HSZRJFAPSA-N 449.938 4.341 0 50 IIAA COc1cccc(CN2CCC[C@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c1 11816447 XSVKSOGOARFPIU-XMMPIXPASA-N 435.612 4.032 0 50 IIAA Cc1nnc(SCC(=O)N2CCC[C@@H](C(=O)c3ccc(-c4ccccc4)c(F)c3)C2)o1 12459765 LKXXEKDHIXMZPW-GOSISDBHSA-N 439.512 4.398 0 50 IIAA COc1ccccc1CN(C)Cc1cccc(OC[C@H](O)CN(C)C2CCCCC2)c1 12714568 RZTMKHGHLVSSQM-XMMPIXPASA-N 426.601 4.331 0 50 IIAA CN1CCN(C(=O)c2cc(COc3ccc4c(c3)CCCC4)on2)C[C@H]1c1ccccc1 14981337 GVBNOYPKYGREFM-VWLOTQADSA-N 431.536 4.261 0 50 IIAA Cc1ccc(S(=O)(=O)Nc2nn(Cc3ccccc3F)cc2Br)cc1C 17101924 MJBFACYHTGLLNQ-UHFFFAOYSA-N 438.322 4.251 0 50 IIAA Cc1nc(N2CCN(c3ccccn3)CC2)nc2c1C(=O)C[C@H](c1ccc(Cl)cc1)C2 18223051 YTHLBQAVKLDBSG-GOSISDBHSA-N 433.943 4.073 0 50 IIAA Cc1ccc(C)c(-n2cc(CN3CCN(Cc4nccn4C)CC3)c(-c3ccccc3)n2)c1 20782626 PNFHDNDLXLPBIJ-UHFFFAOYSA-N 440.595 4.207 0 50 IIAA N[C@H](c1ccccc1)[C@H](NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1 85210593 OXFFQNROWDDLTM-RTBURBONSA-N 442.409 4.102 0 50 IIAA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 682643 PYENIUGWBSWLIM-UHFFFAOYSA-N 440.862 4.493 0 50 IIAA COc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 1061883 DJXYFNIGOZMSEG-ZDUSSCGKSA-N 443.352 4.041 0 50 IIAA COc1ccccc1OCC(=O)Nc1ccc2c(c1)C(=O)N(c1cccc(C)c1C)C2=O 1161596 PWHIGJWSHPGGAK-UHFFFAOYSA-N 430.460 4.130 0 50 IIAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3Br)C2=O)cc1 1164827 AXAXPZUMQGVDIY-YBEGLDIGSA-N 431.311 4.433 0 50 IIAA CCOc1ccc2nc(SCC(=O)NCCc3ccc(OC)c(OC)c3)sc2c1 2861001 FHASWZYKMYHGDT-UHFFFAOYSA-N 432.567 4.163 0 50 IIAA COc1cc(CN2CCC3(CC2)C[C@H]3C(=O)NCCC2=CCCCC2)cc(OC)c1OC 11968903 WAYDJJCZVZWVHC-NRFANRHFSA-N 442.600 4.321 0 50 IIAA O=C(NC[C@H]1Cc2c(F)ccc(-c3ncccn3)c2O1)C1(c2ccc(Cl)cc2)CCC1 12129135 XEAFVQZOSFMFRJ-QGZVFWFLSA-N 437.902 4.478 0 50 IIAA COC[C@H]1CCCN(C(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)C1 12207832 DVCFRHPRYSTTAO-QHCPKHFHSA-N 436.596 4.271 0 50 IIAA COC(=O)c1cc(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)ccc1Cl 16194056 DUCYNDHNMWVIQS-UHFFFAOYSA-N 444.896 4.180 0 50 IIAA Cc1cccc(NCCN[C@@H](CC(=O)Nc2ccc(Oc3ccccc3)cc2)C(=O)O)c1 16740604 RICIALPUYUTZTR-QHCPKHFHSA-N 433.508 4.271 0 50 IIAA Cc1ccc(-c2cc3c(=O)n(CCNC(=O)c4ccc(F)cc4Cl)ccn3n2)cc1C 169775947 BPEIQRUCVSOPLY-UHFFFAOYSA-N 438.890 4.002 0 50 IIAA O=C(Nc1ccccc1NC1CCCC1)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1 225448209 SYHYXMIZPZYAAO-UHFFFAOYSA-N 431.533 4.217 0 50 IIAA O=C(NCC1(c2ccc(C(F)(F)F)cc2)CC1)N[C@H](CN1CCCC1=O)c1ccccc1 435808829 KXGNAUCDMVMYHB-HXUWFJFHSA-N 445.485 4.400 0 50 IIAA CCc1ccccc1N(CC(=O)Nc1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1 652605 MWWLMGWSLUAJFF-UHFFFAOYSA-N 438.549 4.400 0 50 IIAA O=C(c1ccc(COc2ccc3c(c2)CCC3)cc1)N1N=C(C(F)F)C[C@@]1(O)C(F)F 654110 GEHNARSFRIAQAA-JOCHJYFZSA-N 436.405 4.175 0 50 IIAA O=C(Nc1ccccc1)c1cc(S(=O)(=O)NC2CCCCC2)ccc1Br 826740 YTTWDIOCTVIQJQ-UHFFFAOYSA-N 437.359 4.312 0 50 IIAA COc1ccc2oc(-c3ccc(NC(=S)NC(=O)COc4ccccc4)cc3)nc2c1 1065446 YUKJULKNSKAXPP-UHFFFAOYSA-N 433.489 4.395 0 50 IIAA CCC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1ccc(Br)cc1 1133511 RKYWVHKAWKHYNW-UHFFFAOYSA-N 426.274 4.246 0 50 IIAA COc1c(C)cc(Br)cc1C(=O)Nc1sc2c(c1C(N)=O)CCCCC2 9668150 AVSGZVBWZOFVKX-UHFFFAOYSA-N 437.359 4.448 0 50 IIAA COc1cc(CN(C)C(C2CC2)C2CC2)ccc1OC[C@@H](O)CN1CCCCCCC1 11703707 PWRSJBQUKGPAJG-QHCPKHFHSA-N 430.633 4.321 0 50 IIAA O=C(NC[C@@H]1CCC2(CCN(Cc3nc(-c4ccccc4)cs3)CC2)O1)c1ccco1 12024308 BHXSAHITUQWTBP-IBGZPJMESA-N 437.565 4.347 0 50 IIAA C[C@H](Cc1ccc2c(c1)OCO2)CN1CCC2(CCC(=O)N2Cc2ccccc2F)CC1 12280991 BBYCDXQQOLFISO-LJQANCHMSA-N 438.543 4.390 0 50 IIAA O=C(Nc1ccccc1Oc1cccnc1)[C@@H]1CCCN(C2CSCCSC2)C1 12304218 VFQDVWHRCKPIHH-QGZVFWFLSA-N 429.611 4.373 0 50 IIAA O=C(Nc1ccccc1Oc1cccnc1)[C@H]1CCCN(C2CSCCSC2)C1 12304221 VFQDVWHRCKPIHH-KRWDZBQOSA-N 429.611 4.373 0 50 IIAA CN(C)CCCN(Cc1nc2ccccc2[nH]1)CC1CCN(C2Cc3ccccc3C2)CC1 12305663 XXWMHATUXARIHT-UHFFFAOYSA-N 445.655 4.196 0 50 IIAA COc1cc(Cl)ccc1OCc1cc(C(=O)N(C)C2CC(C)(C)NC(C)(C)C2)no1 12572013 OSQAQDRWGKSZRG-UHFFFAOYSA-N 435.952 4.297 0 50 IIAA O=C(c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1)N1CCCCCCC1 14995485 ICBLLCMYTUWEEU-UHFFFAOYSA-N 445.523 4.342 0 50 IIAA CC(=O)c1ccc(OCC(=O)N[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)cc1 15077941 HNVNNNQYQIQRQO-JOCHJYFZSA-N 435.499 4.423 0 50 IIAA O=C(CCN1CCN(C/C=C/c2ccccc2)CC1)Nc1ccc(Br)cc1 19853081 NZDYPGNMQAEZQV-QPJJXVBHSA-N 428.374 4.109 0 50 IIAA COc1ccc(C(=O)[C@H]2Oc3ccccc3[C@H]3CC(c4ccc(OC)c(OC)c4)=NN23)cc1 25583623 GPDGTDNZWKLQIW-QFQXNSOFSA-N 444.487 4.465 0 50 IIAA COc1ccc(OC)c(NC(=O)C2=C(C)N=C3N=NNN3[C@H]2c2ccc(C(C)C)cc2)c1 220976110 RPJDBJAAFRLZNA-NRFANRHFSA-N 434.500 4.338 0 50 IIAA O=C(N[C@@H]1CCC[C@@H](C(F)(F)F)C1)[C@@H]1CC(=O)N(c2ccccc2Br)C1 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JVLBUPJVAFHKNJ-GDLZYMKVSA-N 447.573 4.063 0 50 IIAA Cc1cccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 1077509 JPMPLNWYUOSAJI-UHFFFAOYSA-N 428.941 4.160 0 50 IIAA Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1C 1129518 OXMSKHPZRGDPRV-UHFFFAOYSA-N 427.570 4.200 0 50 IIAA COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1 1167933 BXZVVMPIJUHHND-UHFFFAOYSA-N 440.521 4.130 0 50 IIAA CCOc1cccc(NC(=O)C[C@@H]2C(=O)N(CC)C(=S)N2Cc2ccccc2Cl)c1 1421185 OKFFZOCFQFYODT-LJQANCHMSA-N 445.972 4.085 0 50 IIAA CCOC(=O)COc1cc2occ(Oc3cnn(-c4ccccc4)c3)c(=O)c2cc1CC 2835398 VUTNYZKKAMDHNR-UHFFFAOYSA-N 434.448 4.275 0 50 IIAA COc1ccc(Nc2nc(N)nc(CSc3nc4cc(OC)ccc4s3)n2)cc1 2838173 ZKYPKFLCRYQRKK-UHFFFAOYSA-N 426.527 4.117 0 50 IIAA COc1cccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN32)c1OCC(=O)O 9804774 RHLOLFNATCNKJE-SBUREZEXSA-N 436.489 4.462 0 50 IIAA CCN(Cc1cnn(C)c1)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 12458922 XIJKXKPJRFICGU-UHFFFAOYSA-N 446.595 4.168 0 50 IIAA CO[C@@H](c1ccccc1)c1nnc(CCC(=O)N2CCC(Oc3cccc(C)c3)CC2)o1 12595673 VAOCMKAAMKTEOD-DEOSSOPVSA-N 435.524 4.116 0 50 IIAA Cc1ccc(Cl)c(O[C@@H](C)c2nnc(SCC(=O)NCc3ccccc3)n2C)c1 13851265 DQACQXVSUBNOEX-HNNXBMFYSA-N 430.961 4.325 0 50 IIAA O=C(NC1CCCC1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(Cc2ccc(O)cc2)C1 14744555 LXKYICGRQKGOSF-XUZZJYLKSA-N 448.607 4.457 0 50 IIAA Cc1ccccc1CN1CCC(CN(C[C@H]2CCCO2)C(=O)c2cnn(C(C)C)c2)CC1 14968170 DXJDIVCVJAGRIC-RUZDIDTESA-N 438.616 4.306 0 50 IIAA O=C1CC[C@@H](N2CCOc3ccc(Cl)cc3C2)CCN1CCOc1ccc(F)cc1 14978297 MNUYCKYKQMSLKH-HXUWFJFHSA-N 432.923 4.134 0 50 IIAA O=C(CSc1nnnn1-c1cccc2ccccc12)Nc1ccc(Br)cc1 16448656 OLYSKEAPXLRKKW-UHFFFAOYSA-N 440.326 4.309 0 50 IIAA COc1ccccc1[C@@H]1CN(CC(=O)N(C)[C@H](C)c2nccs2)Cc2ccccc2O1 39355513 INGICHJDQCTECO-VGSWGCGISA-N 437.565 4.307 0 50 IIAA 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 169689484 ZDOJDOMDUGTWHV-RNIPGJKVSA-N 438.549 4.407 0 50 IIAA O=C(NC[C@@H]1CCCN(Cc2ccc(OC[C@H]3CCCO3)cc2)C1)Nc1cccc(F)c1 252517206 BYCCIOMJJFAVHW-GBXCKJPGSA-N 441.547 4.417 0 50 IIAA CC[C@@H](NC(=O)CSc1nncn1-c1ccc(C(C)C)cc1)c1c(C)nn(C)c1C 464411193 LOEYRHMOGNLXTE-LJQANCHMSA-N 426.590 4.101 0 50 IIAA O=C(NCc1ccc(-n2cncn2)cc1)c1ccc2ncn(-c3ccc(Cl)cc3)c2c1 1875341892 MZIOIVMZUFRDTN-UHFFFAOYSA-N 428.883 4.190 0 50 IIAA CC(=O)c1cccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)c1 1139346 JQLCBNJJWZLDEP-UHFFFAOYSA-N 440.496 4.171 0 50 IIAA CC(C)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(Br)cc3)CC2=O)cc1 1155368 DYWKMNOJMPJPKR-KRWDZBQOSA-N 444.325 4.352 0 50 IIAA COc1c(C(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)cc2ccccc2c1Br 2884764 ZPEGONAFEOUJMJ-UHFFFAOYSA-N 439.265 4.089 0 50 IIAA Cc1ccc(-c2nc(C[S@](=O)CC(=O)NCCc3ccc(Cl)cc3)c(C)o2)cc1 8597539 LISDICLGORNIPN-GDLZYMKVSA-N 430.957 4.219 0 50 IIAA Cc1cc(C)cc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2ccoc2)CC3)c1 11786819 TXWFMULWQGCNJA-QFIPXVFZSA-N 435.572 4.063 0 50 IIAA CCN1C(=O)C[C@](CC(=O)N2CCC[C@H](c3ccccc3C)C2)(c2ccccc2C)C1=O 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4.311 0 50 IIAA C[C@@]12CC3(F)CC(NC(=O)N[C@@H]4CC(=O)N([C@@H]5C[C@H]5c5ccccc5)C4)(C1)C[C@](C)(C3)C2 1875352798 PPCPIAQJLIIHHU-UCQAJUQVSA-N 439.575 4.284 0 50 IIAA COc1cccc(NC(=O)c2cc(Br)ccc2I)c1 1204079 VCSBEOZIXQKXAH-UHFFFAOYSA-N 432.055 4.315 0 50 IIAA COc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(Cl)cc4)nc3c2)cc1 1410565 IOVXPDQPIQJKKA-UHFFFAOYSA-N 437.912 4.209 0 50 IIAA COc1ccccc1N1CCN(C(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2)CC1 8599150 BBYVYXWBCSEEPK-UHFFFAOYSA-N 434.517 4.287 0 50 IIAA CC(=O)Nc1cc(C(=O)N[C@@H]2CCc3ccccc32)cc2ncn(CCc3ccccn3)c12 12152928 RZOPBWSPIQNWCZ-JOCHJYFZSA-N 439.519 4.050 0 50 IIAA O=C(c1csc(Cc2ccccc2)n1)N1CCC[C@](CO)(CCOc2ccccc2)C1 12303256 YCELBWXMHFYTTO-VWLOTQADSA-N 436.577 4.418 0 50 IIAA COC(=O)c1c(NC(C)=O)c2cc(N[C@H](C)Cc3cccc(C(F)(F)F)c3)cnc2n1C 14535099 SUOGIWSHUOJWGN-GFCCVEGCSA-N 448.445 4.380 0 50 IIAA CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](NCc1c(OC)ccc3ccccc13)C2 14733738 ILJNLAUZFCVINO-FQEVSTJZSA-N 446.595 4.338 0 50 IIAA COc1ccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2ccccc2Br)cc1 16115812 VQMFULDGHFMKTI-CPNJWEJPSA-N 441.281 4.460 0 50 IIAA OCCOc1ccc(CN(CCN2CCCCC2)C[C@@H]2CCCN(C3CCCC3)C2)cc1 22919998 QHCRHTOIZKXHRL-VWLOTQADSA-N 443.676 4.000 0 50 IIAA Cc1ccccc1N(CC(=O)N[C@H]1C[C@H]2CC[C@H]1C2)S(=O)(=O)c1ccc(Cl)cc1 101468284 ZWLYMXICLVEZPH-ZWOKBUDYSA-N 432.973 4.149 0 50 IIAA O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 245240306 QUFLEUJBTUSCEY-YSFYHYPLSA-N 432.545 4.275 0 50 IIAA Cn1ccnc1[C@@H](NC(=O)NC[C@@H](O)c1ccc(-c2ccccc2)cc1)c1ccccc1F 768182359 SASHLSLNTRQIQC-RPWUZVMVSA-N 444.510 4.348 0 50 IIAA Cc1ccccc1-n1c(S[C@@H](C(=O)O)c2cccc(C(=O)O)c2)nnc1-c1cccnc1 1776004806 YAEJOMGIOJBTLK-LJQANCHMSA-N 446.488 4.254 0 50 IIAA O=C(N[C@@H]1C[C@H]2OCCC[C@H]12)c1cc(-c2ccncc2)nc2ccc(Br)cc12 1875264605 CMRJFEUVJODQKF-IPHXSNPTSA-N 438.325 4.357 0 50 IIAA COc1ccnc(-c2nc(C[C@@H](C)P(C)(C)=O)n(-c3ccnc(C(F)(F)F)c3)n2)c1 1875348971 IVAZFCWTFGGEMJ-GFCCVEGCSA-N 439.378 4.305 0 50 IIAA COc1ccc(-c2oc3c(c2CC(=O)NCc2ccccn2)c(=O)oc2ccccc23)cc1 2049513464 XMDNJLYLRQKZCE-UHFFFAOYSA-N 440.455 4.469 0 50 IIAA COC(=O)[C@H](CNC(=O)c1ccc(Oc2ccc(C(C)C)cc2)nc1)Cc1ccncc1 2325735940 DBNRPMPOKWJEHE-NRFANRHFSA-N 433.508 4.154 0 50 IIAA COc1cccc(N(CC(=O)Nc2ccccc2Cl)S(=O)(=O)c2ccccc2)c1 797688 OBZYHSYCBUQKMN-UHFFFAOYSA-N 430.913 4.183 0 50 IIAA CCOC(=O)C1CCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)CC1 815326 DDQWPOIDLRJFJF-UHFFFAOYSA-N 442.466 4.058 0 50 IIAA CC(=O)Nc1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)cc1 1118485 MMKBHNCGKRUFIV-UHFFFAOYSA-N 437.521 4.031 0 50 IIAA COC(=O)c1ccc(NC(=O)/C(=C\c2ccc(F)cc2)NC(=O)c2ccccc2OC)cc1 1205698 ZMSOPGDTAGQGOG-RCCKNPSSSA-N 448.450 4.031 0 50 IIAA COc1ccc(-c2c(C(=O)Nc3ccccc3)c(C)nc3sc(C(N)=O)c(N)c23)cc1 1512530 IIRSDGXQQNDOGX-UHFFFAOYSA-N 432.505 4.214 0 50 IIAA CCOc1ccccc1N(CC(=O)NCCC(C)C)S(=O)(=O)c1ccc(Cl)cc1 2851052 HELJOAQDGUMNNB-UHFFFAOYSA-N 438.977 4.096 0 50 IIAA C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2)c(Cl)c1)c1ccccc1 2884700 FHNHZGKJGFWKDS-MRXNPFEDSA-N 444.940 4.397 0 50 IIAA CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccccc1OC 9171003 DWTRYHLHSXGYET-UHFFFAOYSA-N 425.539 4.314 0 50 IIAA CCN1C(=O)/C(=C\c2cc(Cl)ccc2OCC(=O)O)N(c2ccc(C)cc2)C1=S 13915157 JAKREHGPYLVSIK-GZTJUZNOSA-N 430.913 4.106 0 50 IIAA CCN(CC1CCN(C2CCN(C)CC2)CC1)C1CCN(c2cccc(Cl)c2)CC1 19226818 VUSFQPLDHLAVPT-UHFFFAOYSA-N 433.084 4.437 0 50 IIAA CCn1cc(CN2CCC[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c(C)n1 20995047 ORPQESXOMRTGBT-JOCHJYFZSA-N 435.538 4.017 0 50 IIAA Cc1cc(N2CCN(C(=O)c3c(F)cccc3Cl)CC2)nc(NC2CCCCC2)n1 65363352 FETQBPFTBTWAET-UHFFFAOYSA-N 431.943 4.285 0 50 IIAA O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Br)cc1)C(c1ccccc1)=NN2c1ccccc1 100915255 UQSXXTBTHMZVBV-FPOVZHCZSA-N 446.304 4.232 0 50 IIAA CC(=O)Nc1cccc(-n2cnnc2SCCC2CCN(C(=O)OC(C)(C)C)CC2)c1 170605582 CGPYPLJYRXBBIG-UHFFFAOYSA-N 445.589 4.355 0 50 IIAA O=C1[C@H](NC(=O)C2(c3ccccc3Cl)CCOCC2)CCCN1c1ccccc1Cl 303824240 ANLNTEJUDOVOGH-LJQANCHMSA-N 447.362 4.353 0 50 IIAA CCn1nc(C)c([C@H](C)NC(=O)C2(c3ccc(S(C)(=O)=O)cc3)CCCCC2)c1C 670453316 WRNOZXANCPDVQO-INIZCTEOSA-N 431.602 4.003 0 50 IIAA CC(=O)[C@@H](Cc1cccc(Cl)c1F)OC(=O)C[C@@H](c1ccccc1)N1CCOC1=O 768678936 OAQQDROGJHEQAK-RBUKOAKNSA-N 433.863 4.106 0 50 IIAA CCOC(=O)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCN(Cc1ccc(C(C)C)cc1)C2 1857682296 UXQCSASSXXKMET-RMTZWNOUSA-N 428.617 4.066 0 50 IIAA Cc1cc(OCC(=O)NS(=O)(=O)c2csc(-c3ccccc3)n2)ccc1C(C)C 2325866537 OLWPWXZUIICERN-UHFFFAOYSA-N 430.551 4.126 0 50 IIAA C[C@@H](Cc1ccc(Br)cc1)C(=O)N[C@@](C)(C(=O)O)c1cc(F)ccc1F 2325877704 YIQHWSZHSRXOKM-JEOXALJRSA-N 426.257 4.022 0 50 IIAA O=C(CCN1C(=O)c2ccccc2C1=O)Oc1c(-c2ccccc2)oc2ccccc2c1=O 936006 QGFWPEHCCJQLAV-UHFFFAOYSA-N 439.423 4.052 0 50 IIAA O=C(NCCCc1ccncc1)[C@H]1CC12CCN(C(=O)Cc1ccc3ccccc3c1)CC2 11785989 OSRKURUJENVQQG-RUZDIDTESA-N 441.575 4.155 0 50 IIAA O=C(Nc1ccnn1C1CCN(C2C3CC4CC(C3)CC2C4)CC1)c1ccc2c(c1)OCO2 11997307 LPLDZDCLTBZNLT-UHFFFAOYSA-N 448.567 4.326 0 50 IIAA Cn1c(SCC(=O)Nc2ccc(Br)cc2Cl)nnc1-c1cccnc1 12089779 HOAZLQRLTZXFTB-UHFFFAOYSA-N 438.738 4.024 0 50 IIAA CC(C)Cn1cc(C(=O)N[C@H]2CCCc3ccccc32)c(=O)c(C(=O)N2CCCCCC2)c1 14953897 OJAWCKGLNNOAAY-DEOSSOPVSA-N 449.595 4.328 0 50 IIAA COC(=O)c1sc2nc(CN(C)[C@H](C)c3ccon3)ccc2c1NC(=O)c1ccoc1 14995153 NOCBWLSDENROPD-GFCCVEGCSA-N 440.481 4.109 0 50 IIAA O=C(CCc1ccco1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CCCO1 15079677 WTQNXZPYVMZAKP-QHCPKHFHSA-N 428.548 4.271 0 50 IIAA COc1cccc(CN2CCC[C@@H](N3CCN(c4cccc(Cl)c4)CC3)C2)c1OC 20453252 FOXYTLHYKXVJER-JOCHJYFZSA-N 429.992 4.144 0 50 IIAA O=S(=O)(c1ccccc1)N1[C@H]2C[C@@]3(Br)CCCC[C@]3(Br)C[C@H]21 71785330 MIGWAFCPMFOFGW-ZSCFFZQTSA-N 449.208 4.063 0 50 IIAA Cc1ccc(N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccccc2)cc1Cl 101669957 DKXSREYRDUVDKW-XGHQBKJUSA-N 432.973 4.149 0 50 IIAA O=C(c1n[nH]c2ccccc2c1=O)N(Cc1ccc(Cl)c(Cl)c1)Cc1ccccn1 170624405 YHPHGRYDDHROCS-UHFFFAOYSA-N 439.302 4.468 0 50 IIAA CC(C)[C@H](NC(=O)c1cc(-c2ccc3c(c2)OCCO3)on1)c1nc(-c2ccccc2)no1 238950198 XAMDZAICJFPMFU-NRFANRHFSA-N 446.463 4.290 0 50 IIAA COc1ccc(-c2cc(C(=O)N3CCN(Cc4nc(C)c(C)o4)CC3)sc2C)cc1 303277041 DLVCJNMSMTZHRR-UHFFFAOYSA-N 425.554 4.295 0 50 IIAA COc1ccc(CN2CCCN(C(=O)C(c3ccccc3)c3ccccc3)CC2=O)cc1 466609825 NIDQTCVATVEEAV-UHFFFAOYSA-N 428.532 4.088 0 50 IIAA CC(=O)[C@H](Cc1cccc(Cl)c1F)OC(=O)C[C@H](c1ccccc1)N1CCOC1=O 768678931 OAQQDROGJHEQAK-MOPGFXCFSA-N 433.863 4.106 0 50 IIAA O=C(NCCn1ncc2ccccc2c1=O)c1cc(-c2cccs2)nc2ccccc12 1875259023 HZQBKCHPTFSGPC-UHFFFAOYSA-N 426.501 4.103 0 50 IIAA Fc1cc(I)cc(F)c1CN(CCc1ccccc1)[C@H]1CCOC1 2325870007 FTTHYXZHELTWJS-INIZCTEOSA-N 443.275 4.403 0 50 IIAA CCc1ccccc1NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 1194339 QKCFZSLNKMSJQR-UHFFFAOYSA-N 434.867 4.326 0 50 IIAA O=C(N[C@@H](NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl)c1ccco1 1452633 PLRMADPOQNFPLU-HNNXBMFYSA-N 443.743 4.241 0 50 IIAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(N2C(=O)CCC2=O)cc1 2844741 PEBDBQDNUJQDRQ-UHFFFAOYSA-N 448.500 4.498 0 50 IIAA CCc1c(C(=O)NCc2cnc3ccccc3c2)c(=O)cc(C)n1Cc1ccc(OC)cc1 12152750 KGZSCPFTBSOCIU-UHFFFAOYSA-N 441.531 4.254 0 50 IIAA CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2cccn2-c2ccccn2)CC1 12300092 CNAAWJILCUXOTJ-UHFFFAOYSA-N 433.552 4.269 0 50 IIAA CCOC(=O)[C@@H]1C(=O)C[C@](O)(c2ccc(Br)cc2)C[C@H]1C=C(Cl)Cl 15635993 USKADVQUDVUYMR-PHEKWQANSA-N 436.129 4.114 0 50 IIAA Cn1cc(CN2CCC[C@H](N3CCN(c4ccccc4F)CC3)C2)c(-c2ccccc2)n1 19744127 CIXRBKMMWCOMSF-QHCPKHFHSA-N 433.575 4.013 0 50 IIAA Cc1ccc(Cl)c(OCn2ccc(C(=O)N3CCN(Cc4ccccc4C)CC3)n2)c1 20028698 DVNVFJPLOUWGJV-UHFFFAOYSA-N 438.959 4.148 0 50 IIAA Cc1nc(N2CCC(C(=O)N3CCOc4ccccc4C3)CC2)nc2cc3c(cc12)CCC3 20256653 ZGMTTZOZELNYOK-UHFFFAOYSA-N 442.563 4.065 0 50 IIAA C[C@H](c1ccccc1)N(C)C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccco1 170669211 RDESVXJBKUBHDW-QGZVFWFLSA-N 433.537 4.293 0 50 IIAA O=C(Nc1ccccc1)c1c(NC(=O)[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)O)sc2c1CCC2 239284721 BYIULLHAEZASGE-YXUGBTPSSA-N 436.533 4.341 0 50 IIAA CCc1nc(C(=O)N(C)[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2O)nn1-c1ccccc1F 480447719 NWJQHQAIJJYCFP-HKUYNNGSSA-N 449.313 4.006 0 50 IIAA FC(F)(F)c1cccc(-c2ocnc2-c2noc(Cn3nnnc3-c3ccccc3)n2)c1 1875279445 HUWLUDAPKGTBDP-UHFFFAOYSA-N 439.357 4.112 0 50 IIAA O=C(NC[C@H](NC(=O)c1cncc2c1CCCC2)c1ccc2ccccc2c1)c1cocn1 1875360765 LGODWYYBDDTCLW-QHCPKHFHSA-N 440.503 4.003 0 50 IIAA Cc1nn(-c2ccc(F)cc2)c(C)c1[C@H](NC(=O)C[C@@H](C)c1ccc(F)cc1F)C(=O)O 2325877161 KZWGIICYXXOTEI-IPQOISQHSA-N 445.441 4.342 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)Cc2cccc(C)c2)cc1 1016055 OFENVKHGMRYTMR-UHFFFAOYSA-N 426.513 4.272 0 50 IIAA COc1ccc(NC(=O)/C(=C/c2cccc(Br)c2)NC(=O)c2ccco2)cc1 1212728 BDSFUYZQVKIHFC-AQTBWJFISA-N 441.281 4.460 0 50 IIAA COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC2CCC(C)CC2)cc1Br 1226007 CTUUDXHSUQTTQF-AOUJDYRVSA-N 437.334 4.208 0 50 IIAA COc1cccc(NC(=O)CSc2nnc([C@H](O)c3ccccc3)n2-c2ccccc2)c1 2863034 WSHORYYQENATON-JOCHJYFZSA-N 446.532 4.088 0 50 IIAA COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(C)nn2C)c1OC 12206670 XRUFFTSHTSDSEX-HSZRJFAPSA-N 430.508 4.015 0 50 IIAA C[C@@H](Sc1nnc(-c2cccc(NC(=O)c3cccc4ccccc34)c2)n1C)C(=O)O 12381048 YYTMLXVVWBEKNP-CQSZACIVSA-N 432.505 4.453 0 50 IIAA CCOC(=O)[C@@]1(CCc2ccccc2)CCCN(C(=O)c2cccc(Cn3cccn3)c2)C1 12466466 BEFQTCHSHDVZJD-HHHXNRCGSA-N 445.563 4.350 0 50 IIAA O[C@@H](COc1ccccc1CNCCc1ccccc1C(F)(F)F)CN1CCCCC1 12703470 QHPXNXOCQXMXTC-OAQYLSRUSA-N 436.518 4.263 0 50 IIAA Cc1nn(CC(=O)N(Cc2ccc(OCC3CCC3)cc2)C2CC2)c(=O)c2ccccc12 14879487 KQAJSUZTTKTFMS-UHFFFAOYSA-N 431.536 4.075 0 50 IIAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccccc1F)C1CCN(C(=O)/C=C/C(C)C)CC1 15007789 IHWIVQXXRWGXAV-CFQHJMILSA-N 440.607 4.362 0 50 IIAA COc1ccccc1N1CCN([C@@H]2CCCN(C(=O)CCCCc3ccccc3)C2)CC1 15073118 FKOFAFQJIWFMMN-XMMPIXPASA-N 435.612 4.221 0 50 IIAA CCOc1ccc(/C=C(/NC(=O)c2cccc(Br)c2)C(=O)N2CCCC2)cc1 15745775 VMPOVHDXFXGLIA-XSFVSMFZSA-N 443.341 4.241 0 50 IIAA CCc1c(C)sc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c1C(=O)NCc1ccccc1 17096053 GEIYOMMLXANXFA-QZTJIDSGSA-N 428.554 4.378 0 50 IIAA CN(CCc1nc2cc(F)ccc2[nH]1)C(=O)c1cc(COc2cccc3cnccc23)on1 20205243 OHDPWKHDIROIBP-UHFFFAOYSA-N 445.454 4.132 0 50 IIAA Cc1ccc(-c2cc(C(=O)N3CCC[C@H](N4CCN(c5ccccc5C)CC4)C3)[nH]n2)s1 32523840 HWLPPWOUELTCOS-FQEVSTJZSA-N 449.624 4.182 0 50 IIAA CSc1ccc2cc(CNC[C@@H]3COCCO3)c(OCc3ccccc3F)nc2c1 82039473 WQKVPAJUWDHARW-LJQANCHMSA-N 428.529 4.180 0 50 IIAA Cc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)Nc1cc(C(C)(C)C)ccc1O 170623268 OVWQHICOYDJQAJ-UHFFFAOYSA-N 426.542 4.084 0 50 IIAA CC[C@@H]1CCc2c(sc(NC(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C(=O)O)c2C(=O)NC2CC2)C1 239434074 YYHJAAUEOYBBBH-ZJWNOPSBSA-N 442.581 4.007 0 50 IIAA O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)N[C@H]1CCC[C@@H](c2ccccc2)C1 486259151 XOMGOGFAYSLHKH-GGAORHGYSA-N 441.535 4.392 0 50 IIAA CCN(C(=O)c1ccc(C(F)(F)F)nc1)c1ccc(S(=O)(=O)C(F)(F)F)cc1 751117824 TYUMVVMNFULJPA-UHFFFAOYSA-N 426.338 4.061 0 50 IIAA CN(C[C@@H](O)c1ccccc1)C(=O)CCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1 2356096811 JONUFDYNOYCUHY-AOYPEHQESA-N 448.538 4.344 0 50 IIAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)N1CCc2ccccc2C1 636496 SWDRZHSAWZFAJX-UHFFFAOYSA-N 447.000 4.248 0 50 IIAA O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 792508 GWXBXSHFKLIQEL-UHFFFAOYSA-N 433.401 4.233 0 50 IIAA COc1cccc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)c(Cl)c2)c1OC 867229 MEAHOBVOLUAMBK-GOSISDBHSA-N 431.945 4.097 0 50 IIAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCc4ccc5c(c4)OCO5)c3n2)cc1 1069301 UJOSIFXSSJHOOI-UHFFFAOYSA-N 436.418 4.301 0 50 IIAA COc1ccc(C2=NN(C(C)=O)[C@H](c3ccc(Br)cc3)C2)c(OC(C)=O)c1 1414176 PVIZONKPGATWMF-IBGZPJMESA-N 431.286 4.081 0 50 IIAA Cc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2F)cc1C 2884332 ANNPBOVUICGKSO-UHFFFAOYSA-N 428.270 4.174 0 50 IIAA CCCC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(CCC)CCC)cc2)cc1 9849397 MHBSOMSEMJWBQU-UHFFFAOYSA-N 445.585 4.488 0 50 IIAA Cc1c(C(=O)NCCc2ccccn2)sc2ncnc(NCCCc3ccccc3)c12 12246816 XJEJHDYXXHEBER-UHFFFAOYSA-N 431.565 4.412 0 50 IIAA O=C(c1nccc2ccccc12)N1CCC[C@@H](N2CCN(c3cccc(Cl)c3)CC2)C1 12315540 RSQLXMPOHCIGNX-JOCHJYFZSA-N 434.971 4.315 0 50 IIAA CC(C)(C)OC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OC(C)(C)C)[C@@H]1c1ccc(Cl)cc1 12384250 QGSYQWMAQIQJSC-NWFVXXGESA-N 438.948 4.063 0 50 IIAA COc1ccc(CCN(CC2=Cc3cccc(OC)c3OC2)CC2CCN(C)CC2)cc1 12836975 XCPGQNFXXDZLFR-UHFFFAOYSA-N 436.596 4.366 0 50 IIAA CCN(CC)C(=O)c1cnn2c1N[C@H](c1ccc(OC)c(OC)c1)C[C@@H]2C(F)(F)F 12848542 MIUFQIUOOJDZJW-WMLDXEAASA-N 426.439 4.043 0 50 IIAA CCOc1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCC(=O)O 13942662 HYPUYGMSBSCMEO-YVLHZVERSA-N 433.869 4.443 0 50 IIAA CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc(=O)c2c(C)cc(C)nc21 20214941 IHUXPTLCAMWJRW-UHFFFAOYSA-N 436.459 4.178 0 50 IIAA COc1ccccc1CCC(=O)N1CCC[C@H]1c1nc(-c2ccc(OC)c(OC)c2)no1 169754690 QSJOBHHDYCRMSC-SFHVURJKSA-N 437.496 4.059 0 50 IIAA COc1ccc(C(=O)N[C@@H]2CCCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)C2)cc1OC 169775315 QHUSQUSMJMJSLA-GOSISDBHSA-N 440.931 4.146 0 50 IIAA C[C@@H]1CN(C(=O)[C@H]2C[C@@H]2c2ccccc2OC(F)(F)F)CCN1C(=O)OC(C)(C)C 170602351 FJMHVUCZMILWDE-BMFZPTHFSA-N 428.451 4.157 0 50 IIAA COc1ccc(CN2CCC(NC(=O)COc3ccc(C(F)(F)F)cc3)CC2)cc1F 170648633 LPGXAXZGPRVUNQ-UHFFFAOYSA-N 440.437 4.013 0 50 IIAA Cc1cccc(NC(=O)[C@H]2CCCN(C(=O)c3ccc4[nH]c5c(c4c3)C[C@H](C)CC5)C2)n1 195627026 UORDRVQYZRHCLW-APWZRJJASA-N 430.552 4.487 0 50 IIAA COc1ccccc1[C@@H](NC(=O)c1cc(NC(=O)C(C)C)ccc1Cl)c1nccn1C 741521681 AMQONCNESBWLMF-HXUWFJFHSA-N 440.931 4.196 0 50 IIAA COc1ccc([C@@H](CNC(=O)c2ccc(=NCC3CC3)[nH]c2)c2c[nH]c3ccccc23)cc1 1875316324 IWUJCYJTXVSHEM-HSZRJFAPSA-N 440.547 4.377 0 50 IIAA Cc1c(C(=O)Nc2ccccc2)sc2ncn([C@H](C)C(=O)OC3CCCCC3)c(=O)c12 791195 JGSXKJNPKWMTJV-OAHLLOKOSA-N 439.537 4.456 0 50 IIAA Cc1sc(NC(=O)c2cc3ccccc3oc2=O)c(C(=O)NCc2cccnc2)c1C 1054613 YDEFTFBYEQTLJM-UHFFFAOYSA-N 433.489 4.049 0 50 IIAA COc1ccc(C(=O)C[C@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Cl)cc32)cc1 1068930 ABFUMIQINZYCOX-RUZDIDTESA-N 435.907 4.399 0 50 IIAA CCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc(C)cc4)cc3n2)cc1 2417297 FHSLUJKWODUGFL-UHFFFAOYSA-N 431.521 4.254 0 50 IIAA Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)cc1 2869296 YXTSFPUPNXIGGE-UHFFFAOYSA-N 430.913 4.467 0 50 IIAA CCOc1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1 2966174 MCFRGBDMVJVABZ-UHFFFAOYSA-N 442.512 4.367 0 50 IIAA COc1ccc(CC2(CO)CCN(Cc3cccn3-c3ccc(Cl)cn3)CC2)cc1 12373087 QXPDRNLMTGWUIV-UHFFFAOYSA-N 425.960 4.352 0 50 IIAA C[C@@H](CCn1cccn1)NCc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn12 12446953 ZWRPIEKLALQDQP-SFHVURJKSA-N 442.995 4.159 0 50 IIAA O=C(CCc1nc(-c2ccccc2)no1)N[C@H]1CCCN(c2nc3ccccc3s2)C1 20450629 KOJHKCFJOAKFTK-KRWDZBQOSA-N 433.537 4.064 0 50 IIAA Cc1ccc(C(=O)N2CCC(n3cc(-c4nc(-c5ccccc5)no4)nn3)CC2)c(C)c1 169780939 SVOGBPSPSBGFBH-UHFFFAOYSA-N 428.496 4.089 0 50 IIAA C[C@H]1CCC[C@@H](C)N1C(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccccc1 245312813 XLXRUPRQLVRUSF-OVQGTLEDSA-N 433.581 4.494 0 50 IIAA O=C(O)c1ccnc(N2CCCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)c1 328600094 VONFEBBAFJQNDQ-UHFFFAOYSA-N 443.503 4.241 0 50 IIAA COc1ccccc1[C@H](NC(=O)N1CCN(C(C)=O)C2(CCCCC2)C1)c1ccccc1 498983123 HQBXKEHANJIGQS-XMMPIXPASA-N 435.568 4.361 0 50 IIAA Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(F)c2)cc1 1012572 JXHPIIXRSZANPU-UHFFFAOYSA-N 426.513 4.006 0 50 IIAA Cc1ccc([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2cccs2)cc1 1077229 RGRMLRFENXCEQZ-FQEVSTJZSA-N 439.562 4.420 0 50 IIAA O=C(c1ccc(F)cc1)N1N=C(c2ccc(Br)cc2)C[C@]1(O)C(F)(F)F 1152060 JSFNLGVPEVXFGR-INIZCTEOSA-N 431.183 4.089 0 50 IIAA COc1ccc(C(=O)N[C@@H](NC(=S)Nc2ccc(C)cc2)C(Cl)(Cl)Cl)cc1 3123271 OQFNRRYRHDWXDG-INIZCTEOSA-N 446.787 4.416 0 50 IIAA O=C(c1cccc(Cl)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(-c3ccon3)s2)C1 11958272 JIOYPGAHWWMCQA-AWEZNQCLSA-N 436.942 4.340 0 50 IIAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(C(=O)C2(C)CC2)CC1 12196920 HWFNZZHADAYWPT-JOCHJYFZSA-N 426.532 4.449 0 50 IIAA O=C(CCC(F)(F)F)N(CC1CCN(Cc2ccccc2F)CC1)C[C@H]1CCCO1 12225611 QLUVYDFPVMFDEF-LJQANCHMSA-N 430.486 4.388 0 50 IIAA COc1ccc(OCc2cc(C(=O)N[C@@H](C)Cc3cccc(C)n3)no2)c2ccccc12 12320904 WLJMWXAXROQWJI-KRWDZBQOSA-N 431.492 4.480 0 50 IIAA COc1ccc(CN2CCN(Cc3nc(-c4ccc(Cl)cc4)oc3C)CC2=O)cc1 14970865 KKGCKVPXUZBNOJ-UHFFFAOYSA-N 425.916 4.156 0 50 IIAA COc1cccc(-n2cc(CN(C)[C@@H]3CCC(=O)N(Cc4ccccc4F)CC3)cn2)c1 14984174 RYKSTHSMGNFSGS-OAQYLSRUSA-N 436.531 4.033 0 50 IIAA COCc1c(C(=O)NCc2ccsc2)c(=O)cc(C)n1CCc1cccc(Cl)c1 14991889 BCPGTELZZUEFNN-UHFFFAOYSA-N 430.957 4.191 0 50 IIAA COc1cc(CNCCN2CCOCC2)ccc1OCc1c(Cl)cccc1Cl 19922775 KNHHAJLMABVJMP-UHFFFAOYSA-N 425.356 4.003 0 50 IIAA O=C(CCn1ccn2nc3c(c2c1=O)CCCC3)Nc1ccc(Oc2ccccc2)cc1 169760173 FAEGZQGPKWTOBW-UHFFFAOYSA-N 428.492 4.196 0 50 IIAA Cc1ccc(-c2ccc(C(=O)N3CCC4(CC3)C[C@H]4C(=O)NCCc3ccccn3)cc2)o1 299761380 VVQSUDMFVKSASI-QHCPKHFHSA-N 443.547 4.251 0 50 IIAA Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CC[C@H](n2cc(Cl)cn2)C1 461632600 FODKYWFLPOPDTQ-INIZCTEOSA-N 432.908 4.385 0 50 IIAA O=C(NCCN1CCc2ccccc2C1=O)N[C@H](c1cccc2ccccc12)C(F)(F)F 466664757 LXGAZSAQZJBGII-OAQYLSRUSA-N 441.453 4.441 0 50 IIAA CCCn1c2ccccc2c2nnc(SCC(=O)Nc3nnc(C(C)C)s3)nc21 2784348 KTHJHYBKTFJXTE-UHFFFAOYSA-N 427.559 4.095 0 50 IIAA CCCCC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 2851537 WTVIIHGARWYGEX-UHFFFAOYSA-N 443.569 4.242 0 50 IIAA CCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2ccc(OC)cc2OC)C1 12753023 ODDAAHDHDRKXAP-XMMPIXPASA-N 447.478 4.010 0 50 IIAA CC(NCc1ccccc1)=C1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O 19535384 ZIJTVZHLUMERSV-UHFFFAOYSA-N 427.529 4.415 0 50 IIAA CN1c2cc(C(=O)Nc3cccc(Br)c3)ccc2C(=O)N2CCCCC[C@H]21 169766376 BHHPGTWECUGDIA-IBGZPJMESA-N 428.330 4.494 0 50 IIAA O=C(N1CCC[C@H](c2nnc3ccc(C(F)(F)F)cn23)C1)C1(c2cccnc2)CCCC1 485699667 YNOVSZTXHKMEDR-INIZCTEOSA-N 443.473 4.361 0 50 IIAA Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)c1cncc(-c2ccc3c(c2)CCO3)c1 770474591 BPSIMDRRYLTHLE-NOZRDPDXSA-N 425.532 4.440 0 50 IIAA CC(=O)N[C@](C)(C(=O)N1CC(Cc2cc(F)ccc2F)C1)c1cccc(C(F)(F)F)c1 1875265028 ZACPRWFTVUQVNQ-NRFANRHFSA-N 440.412 4.036 0 50 IIAA Cc1c([C@@H](C)NC2CCN(C(=O)c3cccc(O)c3)CC2)cnn1-c1cccc(Cl)c1 2325722189 LIXRSZCREUEQPN-MRXNPFEDSA-N 438.959 4.495 0 50 IIAA C[C@@H](c1ccccc1)N1C[C@H](C(=O)N2CC(Cc3cccc(Br)c3)C2)CC1=O 2325819428 DRWQXAGPTDQYDH-OXJNMPFZSA-N 441.369 4.060 0 50 IIAA CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccc(Br)o2)cc1 675429 YERPKWRKOOLYMP-UHFFFAOYSA-N 449.326 4.115 0 50 IIAA CC[C@@H](C)NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 2989018 STNHHFLAVBYTDQ-OAHLLOKOSA-N 443.396 4.407 0 50 IIAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)N[C@H]2CCOC(C)(C)C2)c1 11998836 JLIMMAMSMYYYHW-SFHVURJKSA-N 430.589 4.168 0 50 IIAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3n[nH]c4ccccc34)C2)cc1Cl 12198901 ABZCDXJKUCTGOC-HNNXBMFYSA-N 440.931 4.496 0 50 IIAA CCCCn1c(CN2CCCC[C@@H]2CCOC)cnc1S(=O)(=O)C1CCCCC1 12300542 IENZJDSCNKGBCD-LJQANCHMSA-N 425.639 4.181 0 50 IIAA Cc1cc(C)nc(-n2nc(C)cc2NC(=O)c2cc(C(C)C)nc3c2cnn3C(C)C)n1 110577998 SMITYJKLVWSEAF-UHFFFAOYSA-N 432.532 4.289 0 50 IIAA COc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(Cl)cc3)C2=O)cc1 138572513 FOSNTVDHSDNFAX-FDFHNCONSA-N 434.879 4.400 0 50 IIAA O=C(O)/C(Br)=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 223036134 CEDZRDPZYYSWAY-RUDMXATFSA-N 430.102 4.261 0 50 IIAA Cc1ccc([C@@H]2C=C(c3ccccc3)Nc3nc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)nn32)cc1 245309964 GLDJGQKHZDOVER-SJBKTWHCSA-N 437.503 4.098 0 50 IIAA Cc1ccccc1CN1CCN(C(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)CC1 431626737 XEUJPYBOWXBEQR-UHFFFAOYSA-N 430.430 4.022 0 50 IIAA Cc1cc(Cl)ccc1OCCN1CCN(C(=O)c2cccc(NC(=O)C(C)C)c2)CC1 825512184 ROOYFEOTNMYQSM-UHFFFAOYSA-N 443.975 4.080 0 50 IIAA 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 888090877 YOIYNKDARMAMBK-GPAMGBSHSA-N 448.600 4.070 0 50 IIAA Cc1ccc(-c2cnc(NC(=O)[C@@H](C)NC(=O)c3cc4c(C)nn(C)c4s3)s2)cc1 2325854799 VOULDRSGAXHJJK-CYBMUJFWSA-N 439.566 4.132 0 50 IIAA CCOC(=O)c1ccccc1NC(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O 941069 ZHFVLXXINALMEI-MRXNPFEDSA-N 438.427 4.324 0 50 IIAA CCCN(CCC)S(=O)(=O)c1ccc(NS(=O)(=O)c2c(C)cc(C)cc2C)cc1 986426 JZNXGIOLKOWRTI-UHFFFAOYSA-N 438.615 4.223 0 50 IIAA Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc2-c2ccco2)cc1 1057997 INBLMVUFOAYFJN-UHFFFAOYSA-N 448.504 4.338 0 50 IIAA COc1cc(OC)c(OC)cc1/C=C1\SC(=O)N(CCOc2ccc(C)cc2)C1=O 1139109 SHSNGYRSVTWOPC-NDENLUEZSA-N 429.494 4.136 0 50 IIAA O=S(=O)(Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1)c1ccccc1 1161450 WWSQWBKCQXXPSX-UHFFFAOYSA-N 438.530 4.441 0 50 IIAA CCCCOC[C@@H]1C[C@@]2(C[C@](C)(c3csc(Nc4ccccc4)n3)OC2=O)C(=O)O1 2101794 LKTAAXAVMICVEO-KNXBSLHKSA-N 430.526 4.167 0 50 IIAA biogenic Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCC2=CCCCC2)cc1 3464404 WJYFIFYCRMKKCG-UHFFFAOYSA-N 440.609 4.235 0 50 IIAA COc1ccc(CN2C[C@@H](Sc3ccc(F)cc3)C[C@H]2C(=O)NC2CC2)c(OC)c1C 12454685 CDKPRXVRSZCTIN-SFTDATJTSA-N 444.572 4.165 0 50 IIAA CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1cc3ccccc3o1)CC2 14742624 SSZPSRUADMDXJN-UHFFFAOYSA-N 446.551 4.079 0 50 IIAA O=C1CCN(Cc2cccn2-c2nccs2)CCN1Cc1ccccc1C(F)(F)F 14992462 MBLZITLYCKDZLI-UHFFFAOYSA-N 434.487 4.187 0 50 IIAA CC(C)CNC(=O)c1cn(C2CCCCC2)cc(C(=O)N(C)[C@@H](C)c2nccs2)c1=O 15008409 YDCZCKKRXOKMGS-INIZCTEOSA-N 444.601 4.029 0 50 IIAA COC(=O)C1=C(CNc2ccc(C(F)(F)F)cc2)NC(=O)N[C@H]1c1cc(C)ccc1C 16448152 QGQLQTRCQCZBFJ-IBGZPJMESA-N 433.430 4.215 0 50 IIAA COc1ccc(-n2nnnc2C2(NCCc3c(C)[nH]c4ccccc34)CCCCC2)cc1 19848383 NTEBSTTVOUOJDR-UHFFFAOYSA-N 430.556 4.452 0 50 IIAA CCn1cc(-c2csc(NC(=O)c3cc4c(C(F)(F)F)nn(C)c4s3)n2)cn1 20607246 IBKFYYWKJMBAFY-UHFFFAOYSA-N 426.449 4.246 0 50 IIAA COc1ccc(CN(CCN2CCCCC2)C[C@@H]2CCCN(C3CCCC3)C2)cc1O 20996805 KGSZXPDVBFXVJJ-QHCPKHFHSA-N 429.649 4.343 0 50 IIAA Cc1ccccc1N1CCN(C(=O)c2cc3n(n2)C[C@@H](c2ccc(Cl)cc2)OC3)CC1 169759595 GIMXIESIKUSMDK-QHCPKHFHSA-N 436.943 4.079 0 50 IIAA Cc1ccc(NC(=O)C2CCC(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)CC2)cc1Cl 239203510 SNQKOBFWJCADOG-GCZSZYNBSA-N 438.955 4.199 0 50 IIAA Cc1nc2cccc(C(=O)NC3CC4(CCN(C(=O)c5ccc(CCF)cc5)CC4)C3)c2[nH]1 1875327037 WKKXSZICXHTLIA-UHFFFAOYSA-N 448.542 4.198 0 50 IIAA O=C(NC[C@@H](O)c1cc(Cl)c2c(c1)OCCO2)[C@@H]1C[C@H]1c1ccc(Cl)cc1Cl 2325862895 MTTNHHIQHCCVOO-JJRVBVJISA-N 442.726 4.371 0 50 IIAA COc1cc(C(=O)Nc2ccc(-c3nc4ccccc4c(=O)o3)cc2)cc(OC)c1OC 839423 WBRZJIURLLOBGX-UHFFFAOYSA-N 432.432 4.133 0 50 IIAA O=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)NCc2ccccc2)c2ccccc12 870122 PZIBKQWVMBTFRR-UHFFFAOYSA-N 442.496 4.119 0 50 IIAA COC(=O)c1ccc(N2C(=O)Cc3cc(OC)c(OC)cc3[C@@H]2c2ccc(OC)cc2)cc1 2151141 DTPLQTGPGZWYAT-VWLOTQADSA-N 447.487 4.178 0 50 IIAA biogenic O=C(N[C@H](Cc1ccccc1)C(=O)NCCSc1ccccc1)OCc1ccccc1 8439746 ABCMQTGVZXQMGX-HSZRJFAPSA-N 434.561 4.433 0 50 IIAA CO[C@H](C(=O)Nc1ccnn1C1CCN(Cc2cccc(C(C)=O)c2)CC1)c1ccccc1 12302847 SSNRMMIIRZDYQU-VWLOTQADSA-N 446.551 4.249 0 50 IIAA COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)Cc2cccnc2)c1OC 12432025 XGWYLIUSFDYPBI-VWLOTQADSA-N 427.504 4.297 0 50 IIAA COc1ccc(CNCc2ccc(C)s2)c(OC[C@H](O)CN2CCCCCCC2)c1 12432586 OZCLIJAFVZDEHS-OAQYLSRUSA-N 432.630 4.361 0 50 IIAA COc1ccc(CC(=O)NC[C@@H]2Cc3cc(Cl)cc(-c4ccncc4)c3O2)cc1OC 12456479 UUCMMECZLYAXKB-IBGZPJMESA-N 438.911 4.082 0 50 IIAA CC(=O)c1ccc(NC(=O)/C(=C/c2ccc3c(c2)OCO3)NC(=O)c2ccc(C)cc2)cc1 12656220 QQFAYBWNYMSIMX-XKZIYDEJSA-N 442.471 4.336 0 50 IIAA Cc1ccccc1NC[C@H](O)COc1ccc(OC[C@H](O)CNc2ccccc2C)cc1 13659798 PRHUXHZQXYFHAA-SZPZYZBQSA-N 436.552 4.007 0 50 IIAA COc1ccc(CNC(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C)cc1 14960176 NHCBFSXAJYRZIT-UHFFFAOYSA-N 439.519 4.065 0 50 IIAA CCCCN(C)C(=O)c1nc2ccccn2c1CN(C)Cc1cnn(-c2ccccc2C)c1 15070456 PNNZWHAPHNMDPM-UHFFFAOYSA-N 444.583 4.333 0 50 IIAA Fc1ccccc1CN1CCC(CN(Cc2cccc3nonc23)C[C@H]2CCCO2)CC1 55099044 IQHDGLBJNUCWEW-JOCHJYFZSA-N 438.547 4.255 0 50 IIAA Cc1nc(N2CCCCC2)cc(N2CCN(C(=O)Nc3ccc(C)c(Cl)c3)CC2)n1 65363902 LHFXTSMMCKDVGY-UHFFFAOYSA-N 428.968 4.091 0 50 IIAA CCCOc1ccc(N2C(=O)C[C@@H](SCC(=O)Nc3ccc(Cl)cc3)C2=O)cc1 100044210 GOIDYQQMPNRTLO-GOSISDBHSA-N 432.929 4.133 0 50 IIAA Cc1ccc([C@@H]2C=C(c3ccccc3)Nc3nc(NS(=O)(=O)c4ccccc4)nn32)cc1 100616478 BJUPWIZAUKRLGP-QFIPXVFZSA-N 443.532 4.443 0 50 IIAA CO[C@H](c1ccccc1Cl)[C@H](C)NCC(=O)Nc1cc(C)ccc1-c1n[nH]c(C)n1 481352258 SQWLJYFIKSFXJL-QKKBWIMNSA-N 427.936 4.046 0 50 IIAA COCC(=O)N1CCCc2ccc(NC(=O)N[C@@H](C)c3ccc4nc(C5CC5)[nH]c4c3)cc21 1875351026 INOXFPNIWNDKGT-HNNXBMFYSA-N 447.539 4.249 0 50 IIAA CN(CC(F)(F)F)C(=O)CNC(=O)NCc1ccccc1-c1ccc(Cl)cc1Cl 2325740262 LCCOGIVHJDDECM-UHFFFAOYSA-N 448.272 4.480 0 50 IIAA Cc1cc(I)ccc1NC(=S)NC(=O)c1cc2ccccc2o1 666893 KMWFDKWPDHAWBG-UHFFFAOYSA-N 436.274 4.473 0 50 IIAA Cc1nn(C)c(C)c1CN(C)C(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 674098 ORJRPSJMZMZYRK-UHFFFAOYSA-N 442.445 4.038 0 50 IIAA COC(=O)c1ccc([C@H]2[C@H](Oc3ccc(OC)cc3)C(=O)N2CCc2ccc(F)cc2)cc1 1441257 AQXBQGYAFTXKCN-ZEQRLZLVSA-N 449.478 4.195 0 50 IIAA COc1cc(C=O)c(Br)cc1OCC(=O)Nc1ccc(Br)cc1 2766937 JGLKUQLYWBFAMG-UHFFFAOYSA-N 443.091 4.050 0 50 IIAA CCOc1ccccc1N1C(=O)c2ccc(C(=O)Nc3ccc(OC)cc3OC)cc2C1=O 2826411 CGRRIZLIAGIAHF-UHFFFAOYSA-N 446.459 4.155 0 50 IIAA COc1ccccc1N1CCN(C2CCN(Cc3ccc(Br)cc3)CC2)CC1 9198841 PANUDKRWEFBMAQ-UHFFFAOYSA-N 444.417 4.244 0 50 IIAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)c2cc(C(C)C)on2)O3)n1 15073030 MGWWMKOZXPTWKF-CQSZACIVSA-N 444.944 4.364 0 50 IIAA Cc1cc(C)cc(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 15684611 SNPMINGYHSSILZ-UHFFFAOYSA-N 442.968 4.469 0 50 IIAA COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C)cc1I 16426122 XZDSUWDBYYLFRM-UHFFFAOYSA-N 437.686 4.062 0 50 IIAA CCc1c(C)sc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)c1C(=O)NCc1ccccc1 17094951 KFTQTTPLRJRESH-ROUUACIJSA-N 426.538 4.154 0 50 IIAA CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2nc3c(s2)CCCC3)CC1 19792624 GHYRBAZFMYCKNP-UHFFFAOYSA-N 428.598 4.419 0 50 IIAA Cc1cc(=O)c(C(=O)N2CCN(Cc3ccccc3)CC2)c(C2CC2)n1Cc1cccs1 20255701 KPYUUMKDXMOASJ-UHFFFAOYSA-N 447.604 4.102 0 50 IIAA Cc1oc(-c2cccs2)nc1CN1CCN(Cc2ccc(F)c(F)c2)[C@H](CCO)C1 36385642 BBFDBYVGRFHDOY-QGZVFWFLSA-N 433.524 4.059 0 50 IIAA COc1ccc([C@H](C)N(C)Cc2nc(N3CCOCC3)c3ccc(Cl)cc3n2)cc1 59705991 ZPHJUQGIQVMLCG-INIZCTEOSA-N 426.948 4.321 0 50 IIAA CC1CCN(Cc2csc(NC(=O)[C@@H](c3ccccc3)N3CCCCC3=O)n2)CC1 110895943 BPYZBSWAWDLVMS-OAQYLSRUSA-N 426.586 4.067 0 50 IIAA CC1CCN([C@H](CNC(=O)[C@@H](C)C2CN(C(=O)OC(C)(C)C)C2)c2ccccc2)CC1 170600662 NWQBDNPULUSROZ-SIKLNZKXSA-N 429.605 4.079 0 50 IIAA Cc1cccc(CNC2CCN(c3ccc(NC(=O)Cc4cccc(F)c4)cc3)CC2)n1 299755293 FWIOGCLZTOIPEL-UHFFFAOYSA-N 432.543 4.469 0 50 IIAA O=C(N[C@@H]1CCCN(C(=O)[C@@H]2C[C@@]23CCCc2ccccc23)C1)c1cc2ccccc2o1 446625250 SCLMNPRXEYHEER-SBQVMTCPSA-N 428.532 4.448 0 50 IIAA C[C@@H](NC(=O)c1c[nH]nc1-c1ccccc1F)c1ccc(NC(=O)c2ccncc2)cc1 486820285 ORWSHXGFUIBPIW-OAHLLOKOSA-N 429.455 4.354 0 50 IIAA Cc1ccc(NC(=O)NC[C@H]2CCCN(C(=O)c3ccc(Nc4ccn(C)n4)cc3)C2)cc1 1464697367 WDCDSOUTBKWOPB-LJQANCHMSA-N 446.555 4.146 0 50 IIAA Cc1cccc(C)c1OC[C@@H](O)CNC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1 2325740708 ZGHCWZSSJCRSTE-BQYDLMEBSA-N 436.483 4.199 0 50 IIAA COc1cc2c(cc1OC)[C@H](CC(=O)O)N(C(=O)c1cc3sc(Cl)cc3[nH]1)CC2 2325876168 MAPGKXPOTDYGDK-AWEZNQCLSA-N 434.901 4.114 0 50 IIAA O=C(COc1ccc2ccccc2c1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 622278 MTYHKSZQRUWPBN-UHFFFAOYSA-N 439.518 4.115 0 50 IIAA Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 2738467 MOQJHHRLFBLRAZ-UHFFFAOYSA-N 440.506 4.160 0 50 IIAA COCc1ccc(C(=O)N(CC2CCN(Cc3ccccc3F)CC2)C[C@H]2CCCO2)o1 11703051 JDDRRLCDJNMLIH-OAQYLSRUSA-N 444.547 4.099 0 50 IIAA Cc1ccc(OCCN(C)C(=O)c2sc3ncnc(NC[C@H]4CCCO4)c3c2C)cc1 11814996 XLQHIJFGHRXSAN-GOSISDBHSA-N 440.569 4.050 0 50 IIAA CN1CCC(N(C)Cc2cccc(OC[C@H]3CCCN(C(=O)C4CCCCC4)C3)c2)CC1 12279362 GIAUAMXYNKGNRH-QHCPKHFHSA-N 441.660 4.410 0 50 IIAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)COc2ccccc2)C3)s1 14880230 HLIJGYJXTSWQDO-GOSISDBHSA-N 425.481 4.256 0 50 IIAA Cc1c(C(=O)N[C@@H](C)c2ccco2)sc2ncnc(NCc3ccc4c(c3)OCO4)c12 14883930 LIZIACFNHQUTFY-ZDUSSCGKSA-N 436.493 4.425 0 50 IIAA O=C(NCCc1ccccc1)/C(=C\c1ccccc1)NC(=O)c1ccc(Br)o1 16183558 DAWMODDWTGGIGE-OBGWFSINSA-N 439.309 4.172 0 50 IIAA COc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)c(Cl)c2)cc1Br 16448490 FUIJJZACWBDEET-UHFFFAOYSA-N 438.753 4.115 0 50 IIAA C[C@@]12CC[C@@H]3C[C@]1(C(=O)NCCc1ccccc1)N(C(=O)/C=C/c1ccccc1)C[C@]32C 253390743 DJYSGJHUYVMJCV-RROCSZBBSA-N 428.576 4.466 0 50 IIAA C[C@@H](NC(=O)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1)c1ccccc1 261183693 WRXMCDABCCZKSX-NSISKUIASA-N 429.524 4.089 0 50 IIAA CN1Cc2cc(-c3csc(NC(=O)[C@H]4C[C@H](c5ccccc5)OC4=O)n3)ccc2NC1=O 809802137 PONMSTWIFPPTIO-VQIMIIECSA-N 448.504 4.030 0 50 IIAA Cc1cc(N2CCN(Cc3ccc([C@H]4CCCCO4)o3)CC2)nc(-c2ccccc2O)n1 952981221 UTKFOEHRXOZTNM-JOCHJYFZSA-N 434.540 4.314 0 50 IIAA C[C@H](C1CC1)n1cc(NC(=O)C(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)cn1 2325820144 BIJKEDYTVMFJPC-CYBMUJFWSA-N 435.355 4.381 0 50 IIAA COc1ccccc1CNC(=O)CCc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 667634 VYMWSDWPDSBBLI-UHFFFAOYSA-N 438.549 4.053 0 50 IIAA COc1ccc(O[C@@H]2C(=O)N(CCc3ccc(F)cc3)[C@H]2c2ccc3c(c2)OCO3)cc1 1112854 KQHAWTIHCSONGS-ZEQRLZLVSA-N 435.451 4.137 0 50 IIAA CCOC(=O)c1c(NC(=S)NC(=O)c2cccc(OCC)c2)sc2c1CCCC2 1172473 HOPOVOOLODOHBV-UHFFFAOYSA-N 432.567 4.329 0 50 IIAA O=C(COc1ccccc1Cl)Nc1cccc(NC(=O)COc2ccccc2Cl)n1 1178149 XXCUFLOVXDCSAX-UHFFFAOYSA-N 446.290 4.423 0 50 IIAA Cc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)NC[C@H]3CCCO3)sc2c1 1186498 PZKLXVOHAOEIIS-MRXNPFEDSA-N 441.578 4.244 0 50 IIAA COc1ccc(OC)c(NC(=O)c2c(NC(=O)CCC(=O)O)sc3c2CCCCC3)c1 8387405 ARHTWGQZFOXPAV-UHFFFAOYSA-N 446.525 4.090 0 50 IIAA CC(C)c1ccc(CN2CCc3nnc([C@@H](C)NC(=O)CCc4ccccc4)n3CC2)cc1 11782205 OZMMAFGQGISWLS-OAQYLSRUSA-N 445.611 4.270 0 50 IIAA O=C(Nc1ccc(F)c(F)c1)[C@@H]1CC12CCN(C(=O)c1ccc(-n3ccnc3)cc1)CC2 12245412 ZVEBBVHFWCHDQH-IBGZPJMESA-N 436.462 4.032 0 50 IIAA C[C@H]1CCc2c(sc3[nH]c(=S)n(NC(=O)CSCc4ccccc4)c(=O)c23)C1 17097683 SYIZKIAAYUDOPT-LBPRGKRZSA-N 431.608 4.249 0 50 IIAA CC1CCN(c2nc3ccc(C(=O)N4CCN(Cc5ccccc5)CC4)cc3s2)CC1 20415016 HGNATFYYPPTOPR-UHFFFAOYSA-N 434.609 4.491 0 50 IIAA Cc1nn(-c2ccc(N3CCCC3)nn2)c2c1[C@H](c1ccc(C(F)(F)F)cc1)CC(=O)N2 65365214 JEDGDFOPYPZGJR-INIZCTEOSA-N 442.445 4.064 0 50 IIAA COc1cccc([C@@H]2Cn3nnc(-c4nc(-c5ccc(OC(C)C)cc5)no4)c3CO2)c1 169773169 LNSYMYOHJLFTAJ-FQEVSTJZSA-N 433.468 4.062 0 50 IIAA CC(=O)N(c1nc(/C=C/C(=O)N2CCC[C@@H]2c2ccn[nH]2)cs1)c1ccccc1F 225750033 YZAUEWPIDVXQMU-CSHXORCISA-N 425.489 4.067 0 50 IIAA O=C(Oc1ccc2ccccc2c1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 239121122 JIDKIZVGEFYIQZ-LYIXCCSJSA-N 439.511 4.388 0 50 IIAA Cc1ccccc1-c1ccc(CN[C@H]2CC[C@@H](n3cc(C(=O)NC4CC4)nn3)CC2)cc1 248068223 GKVSQURYAWXIGA-DKXQDJALSA-N 429.568 4.419 0 50 IIAA COc1cc2c3c(c1)C(CN1CCC(Cc4ccccc4)CC1)=CC(C)(C)N3C(=O)C2=O 334160684 JVHWAEXRKPIMDK-UHFFFAOYSA-N 430.548 4.355 0 50 IIAA CC(C)N(C)Cc1ccc(O[C@H]2CCN(Cc3c(F)c(F)c(F)c(F)c3F)C2)nc1 1875268227 SCOOPXOWTHBJQS-AWEZNQCLSA-N 429.433 4.271 0 50 IIAA O=C(N=c1cc(-c2cccnc2)[nH][nH]1)c1cc(-c2ccccc2F)nc2onc(C3CC3)c12 2325705245 ZZFQYQFCNLWMQQ-UHFFFAOYSA-N 440.438 4.366 0 50 IIAA Cc1oc(-c2cc(Cl)cc(Cl)c2)cc1C(=O)Nc1ccc(S(N)(=O)=O)cc1 818257 BUKBVPUVGVGDFJ-UHFFFAOYSA-N 425.293 4.462 0 50 IIAA CC(=O)Nc1ccc(C2=N/C(=C/c3cccc(OC(=O)c4cccs4)c3)C(=O)O2)cc1 1144017 CVEVQJHJUVLDLN-CPNJWEJPSA-N 432.457 4.270 0 50 IIAA COc1ccc(CCN2CCC(CN(C)Cc3ccc(OC)c(OC)c3OC)CC2)cc1 11817030 XZFQHVMZYOGZGY-UHFFFAOYSA-N 442.600 4.108 0 50 IIAA CO[C@@H](C(=O)Nc1ccnn1C1CCN(Cc2cc(C)c(O)c(C)c2)CC1)c1ccccc1 11879464 MKLORABYUNRCIC-RUZDIDTESA-N 448.567 4.369 0 50 IIAA Cc1cc2c(c(-c3ccc4nc(C)ccc4c3)c1)O[C@H](CNC(=O)c1cc(C)n(C)n1)C2 11912379 DMBVRXSYQTXUDA-NRFANRHFSA-N 426.520 4.294 0 50 IIAA CCN(CC)C[C@H](O)COc1ccc(CN(Cc2ccccc2)CC2CC2)cc1OC 12431394 IAKGNSVGHIOXDL-DEOSSOPVSA-N 426.601 4.189 0 50 IIAA O=C1C[C@@H](N(Cc2ccc(F)cc2)C(=O)Nc2ccccc2)C(=O)N1c1ccc(F)cc1 101155740 WLJYVMHDCNMHMO-OAQYLSRUSA-N 435.430 4.331 0 50 IIAA Cc1nc(-c2ccccc2)n(Cc2nc(-c3ccc(Cl)cc3)oc2C)c(=O)c1CCO 169754333 JUIRGSOIUZMBAP-UHFFFAOYSA-N 435.911 4.419 0 50 IIAA Cc1n[nH]cc1-c1nnc(NC(=O)c2c(-c3ccc(C(F)(F)F)cc3)noc2C)s1 480498015 GOAHJUYNYOJRGC-UHFFFAOYSA-N 434.403 4.471 0 50 IIAA CC[C@H]1c2ccccc2CCN1C(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O 733942166 FGMCYQSYEKNANF-WNCULLNHSA-N 441.531 4.143 0 50 IIAA CCc1ccc([C@H](CNC(=O)c2cc(-c3ccc(OC)c(OC)c3)on2)N2CCCC2)cc1 1775975723 KPBDEXPSZOSQIP-QFIPXVFZSA-N 449.551 4.488 0 50 IIAA Cc1cc(NC(=O)Cc2csc(NC(=O)C(C)C)n2)n(-c2nc3ccccc3s2)n1 1875356950 SVAAFFWQUOAQTL-UHFFFAOYSA-N 440.554 4.023 0 50 IIAA COC12CC3C[C@@H](C1)C(NC(=O)NC1(c4ccc(Br)s4)CC1)[C@@H](C3)C2 1875391763 UUXLSLPJPMIBKO-GEDIXKRISA-N 425.392 4.393 0 50 IIAA O=C(NCc1ccccc1)Nc1ccc(O)c(C(=O)NCc2ccncc2C(F)(F)F)c1 2325875032 DUKFAPOSAWNXKI-UHFFFAOYSA-N 444.413 4.058 0 50 IIAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCCCC4)cc3n2)cc1OC 844980 QRJRQZMDTJHECQ-UHFFFAOYSA-N 448.445 4.449 0 50 IIAA COc1cc(-c2ccc(Cl)cn2)cc2c1OCCN(S(=O)(=O)c1cccc(F)c1)C2 11911266 WWTQTMNNHYNYAC-UHFFFAOYSA-N 448.903 4.133 0 50 IIAA O=C(NCc1nnc(SCc2ccccc2Cl)n1Cc1ccccc1)[C@@H]1CCCO1 14986570 YVVLEEYDIOGTHL-IBGZPJMESA-N 442.972 4.067 0 50 IIAA Cc1ccc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)CCOc3ccccc3)C2)s1 14992558 IPUASLZNOQMTGO-UHFFFAOYSA-N 449.576 4.044 0 50 IIAA O=C(/C=C/c1cccs1)NCc1nnc(SCc2ccncc2)n1Cc1ccccc1 15008564 ZGSFMPGCZHUGNZ-CMDGGOBGSA-N 447.589 4.405 0 50 IIAA Cc1sc(NC(=O)CCCC(=O)O)c(C(=O)NCc2cccnc2)c1-c1ccccc1 17101460 OKHBOSXODZYTCY-UHFFFAOYSA-N 437.521 4.242 0 50 IIAA COCc1ccc(CN2CCC[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)o1 19218761 UCFKTSINIWTKBD-HXUWFJFHSA-N 437.506 4.231 0 50 IIAA CC(=O)c1ccccc1OC[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 20419430 DVXWKHCUMHCUFT-RUZDIDTESA-N 444.575 4.036 0 50 IIAA Cc1cc2n(n1)[C@@H](C(F)F)C[C@H](C)N2C(=O)c1cc(-c2ccco2)nc2c1c(C)nn2C 20606277 HPLQQMASFBYUDT-BLLLJJGKSA-N 440.454 4.287 0 50 IIAA O=C(NCc1nnc2ccc(-c3ccc(Cl)cc3)nn12)c1cccc(Br)c1 169778503 ZWLDTJOYENOJQF-UHFFFAOYSA-N 442.704 4.137 0 50 IIAA CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNS(=O)(=O)c2ccc3ccccc3c2)CC1 261141071 NCTLNAWWXKBSSW-IYARVYRRSA-N 432.586 4.449 0 50 IIAA C[C@@](O)(C(=O)NCCCc1nc(-c2ccncc2)cs1)c1cccc(C(F)(F)F)c1 754850163 QBZGZVVDIAOGFF-FQEVSTJZSA-N 435.471 4.180 0 50 IIAA CCOc1ccc([C@@H]2C[C@@H]2C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)cc1 1775964762 BQVJKFSOFDSSBH-VSDWSMLSSA-N 442.581 4.248 0 50 IIAA O=C1C[C@H](N(C(=O)c2ccncc2)c2cccc(Cl)c2)C(=O)N1c1cccc(Cl)c1 956448 IHGWCJCNTAZUQS-IBGZPJMESA-N 440.286 4.367 0 50 IIAA CC1=C(C(=O)Nc2cc(C)ccc2C)[C@H](c2ccccc2Br)NC(=S)N1 1147079 DNVPBVYYKRBIHJ-SFHVURJKSA-N 430.371 4.497 0 50 IIAA COc1cc(C(=O)N2CC(=O)Nc3ccc(C)cc3[C@H]2c2ccccc2)cc(OC)c1OC 1455378 IMPHUJKWTHQSKD-XMMPIXPASA-N 446.503 4.205 0 50 IIAA CC(C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 2539226 GOPWHXPXSPIIQZ-FQEVSTJZSA-N 425.481 4.100 0 50 IIAA biogenic,in-vitro CN1CCC[C@@H]1CCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21 2560260 LBFDERUQORUFIN-QGZVFWFLSA-N 438.531 4.174 0 50 IIAA in-vivo Cc1c(NC(=O)c2cc3nc(-c4ccc(Cl)s4)cc(C(F)(F)F)n3n2)cnn1C 2793777 SNNUHXAZLBRXSS-UHFFFAOYSA-N 440.838 4.424 0 50 IIAA CC(C)(C)c1ccc(C2=N/C(=C/c3cc(Cl)ccc3OS(C)(=O)=O)C(=O)O2)cc1 2822443 DMTIPPSSXMTLFV-SFQUDFHCSA-N 433.913 4.320 0 50 IIAA COc1cc(CNCc2ccccc2C)ccc1OC[C@@H](O)CN1CCCCCCC1 11932728 NVCROKAQVVGERZ-DEOSSOPVSA-N 426.601 4.299 0 50 IIAA COC(=O)c1ccc(CN2CCC[C@H](c3nnc(SCc4ccccc4)n3C)C2)cc1 20385640 SWNVBMMLMFOXKX-NRFANRHFSA-N 436.581 4.274 0 50 IIAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN1CCN(Cc2nccn2C)CC1 20774643 UOGAQQDURQNBDD-UHFFFAOYSA-N 427.552 4.368 0 50 IIAA Cc1cc([C@@H]2CCCN2C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)on1 21718466 FPXXBLDZBLJLJV-AWEZNQCLSA-N 431.374 4.282 0 50 IIAA O=C(Cn1nc(-c2ccccc2Cl)ccc1=O)Nc1nnc(C2CCCCC2)s1 71279280 WSZDCLGFELHJSR-UHFFFAOYSA-N 429.933 4.102 0 50 IIAA COC(=O)c1cccc(C(=O)N[C@@H](C)c2nc(-c3ccc(Br)cc3)c[nH]2)c1 170606015 BQJUALSJFLMYKQ-LBPRGKRZSA-N 428.286 4.117 0 50 IIAA Cc1cc(N2CCC(N[C@H](C)c3cccc(OCc4cn5ccccc5n4)c3)CC2)n[nH]1 439134104 NIKKWQAZOIYXJP-LJQANCHMSA-N 430.556 4.264 0 50 IIAA O=C(N[C@@H]1CCCOCC1)c1cc(-c2ccncc2)nc2ccc(Br)cc12 776383258 KANNDFKENPYEEA-MRXNPFEDSA-N 426.314 4.358 0 50 IIAA CC(=O)c1cccc(C(=O)N(C)[C@H]2CC[C@@H](NC(=O)c3cc(F)cc4ccncc34)CC2)c1 1875327474 YSNAYUAYECFSDG-SZPZYZBQSA-N 447.510 4.390 0 50 IIAA C[C@@H]1CCCc2cc(-c3noc(-c4cccc(S(=O)(=O)NC(C)(C)C)c4)n3)c(O)nc21 2325850322 UTXHWESBAQNPSK-CYBMUJFWSA-N 442.541 4.021 0 50 IIAA CN1CCC(=O)Nc2cc(C(=O)Nc3ccc4c(ccn4CC(=O)OC(C)(C)C)c3)ccc21 2325851090 PEFUBWDELKUOEU-UHFFFAOYSA-N 448.523 4.014 0 50 IIAA COc1cc(OC)c(NC(=O)c2cc3cc(Br)ccc3oc2=O)cc1Cl 2736080 OKESCUSLTPJFON-UHFFFAOYSA-N 438.661 4.478 0 50 IIAA CCCCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Cl)cc1Cl 2813818 LYVILOFQGPKVDD-MFOYZWKCSA-N 435.307 4.409 0 50 IIAA COC(=O)c1cc(NC(=O)COc2ccc(C3CCCCC3)cc2)cc(C(=O)OC)c1 4869894 VABDLPQYQONUGB-UHFFFAOYSA-N 425.481 4.325 0 50 IIAA Cc1ccc(-c2ccc(C(=O)NCc3nnc(SCc4ccccn4)n3C)cc2)cc1 11973409 JIJANMKBHNBJND-UHFFFAOYSA-N 429.549 4.408 0 50 IIAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3cccc(C(C)=O)c3)C2)c(OC)c1 12716294 VVQHLAYSHQSJDG-FQEVSTJZSA-N 438.568 4.215 0 50 IIAA CCc1noc(C)c1C(=O)N(CC1CCN(Cc2ccccc2C)CC1)C[C@H]1CCCO1 12719109 LFBLCGASVLZTRN-HSZRJFAPSA-N 439.600 4.387 0 50 IIAA Cc1ncccc1C(=O)N(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CCCO1 15065385 XEFGANCKMMEEIM-QFIPXVFZSA-N 425.548 4.063 0 50 IIAA O=C(Nc1ccnn1C1CCN(Cc2nc(-c3ccc(F)cc3)cs2)CC1)C1CC1 19782508 JVJXMQJDJASCFA-UHFFFAOYSA-N 425.533 4.331 0 50 IIAA COc1ccccc1CCC(=O)N1CCC[C@@H]2CN(C(=O)/C=C/c3cccs3)CC[C@H]21 20450095 WJQZKHXEDNXYQG-UEUVIKQWSA-N 438.593 4.242 0 50 IIAA CC(C)(C)c1ccc(C(=O)[C@H]2CCCN(Cc3cnc(N4CCOCC4)s3)C2)cc1 20540140 LTTFUUJKOWLYKN-IBGZPJMESA-N 427.614 4.372 0 50 IIAA c1cc(CN(CCN2CCCCC2)C[C@@H]2CCCN(C3CCCC3)C2)c2nonc2c1 23360801 XJYXROKRTJDSNJ-NRFANRHFSA-N 425.621 4.165 0 50 IIAA COC(=O)C(Br)(Br)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 105256801 NEZZSPOUZKRWFX-WWAQEKKBSA-N 444.989 4.379 0 50 IIAA O=C1N=C(O)[C@@H]2[C@@H]1Sc1[nH]c(=O)sc1[C@@H]2c1cn(Cc2ccccc2)c2ccccc12 138609525 ZGTBZPCBMVAHGQ-SQNIBIBYSA-N 447.541 4.159 0 50 IIAA O=C1Cc2cc(CCCC(=O)N3CC[C@@H]4[C@H](CCCN4Cc4ccccc4)C3)ccc2N1 483597237 WJMYWRGPYNJJRR-RCZVLFRGSA-N 431.580 4.017 0 50 IIAA Cn1c(CNC(=O)c2cc(S(=O)(=O)C3CCCC3)ccc2F)nc2cc(Cl)ccc21 797497471 JVNORYBGWSLXRM-UHFFFAOYSA-N 449.935 4.012 0 50 IIAA CCOc1ccccc1C(=O)N[C@H]1CCN(C(=O)c2nc(Cl)ccc2Cl)C[C@@H]1C 1875383172 JUOWKQLVQXDZSN-BBRMVZONSA-N 436.339 4.068 0 50 IIAA COc1ccc2c(c1Br)CCN(C(=O)c1cc(-c3ccc(F)cc3)nn1C)C2 2332239441 VYHJKMMKFMLXQF-UHFFFAOYSA-N 444.304 4.196 0 50 IIAA COC(=O)c1ccccc1NC(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 677205 OQYUWTAJTMLDLB-UHFFFAOYSA-N 440.381 4.454 0 50 IIAA CCOc1ccc(N(CC(=O)Nc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 880298 ABXVSILMJJGURM-UHFFFAOYSA-N 428.485 4.058 0 50 IIAA COc1cc(C(=O)Oc2cc3oc(=O)c4c(c3cc2Cl)CCC4)cc(OC)c1OC 1134836 BMPPXDGEBBYHRI-UHFFFAOYSA-N 430.840 4.180 0 50 IIAA biogenic COc1cc(C(=O)NC(=S)Nc2ccc(N3CCCC3)c(Cl)c2)cc(OC)c1OC 1154931 VDIOBSNRKCFMBG-UHFFFAOYSA-N 449.960 4.093 0 50 IIAA CCc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)c3cccc(OC)c3)cc2C1=O 1161673 BYINFFYXWXSPMV-UHFFFAOYSA-N 443.455 4.098 0 50 IIAA COC(=O)[C@](O)(c1ccc(N(C)C(=O)c2ccc(Cl)cc2Cl)cc1)C(F)(F)F 2819918 BRQVESFTIHKFLN-QGZVFWFLSA-N 436.213 4.193 0 50 IIAA CC(=O)Nc1cccc(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)nn(C)c2=O)c1 8613946 RENRILJMSOKGQH-UHFFFAOYSA-N 438.487 4.325 0 50 IIAA CCc1nnc(SCC(=O)N2CCC[C@@H](C(=O)c3ccc4c5c(cccc35)CC4)C2)o1 11841072 RLBYNJFSMLKMJL-QGZVFWFLSA-N 435.549 4.097 0 50 IIAA Cc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1ccc2c(c1)C(=O)N(C)C2=O 12002406 UDENKPPQBZKNAI-VWLOTQADSA-N 449.510 4.490 0 50 IIAA Cc1onc(-c2ccccc2)c1C(=O)N1CCC[C@@H]2CN(C(=O)Cc3cccs3)CC[C@@H]21 12056821 OEUJBENPFBXRDY-CTNGQTDRSA-N 449.576 4.407 0 50 IIAA O=C1CCN(C(=O)c2ccc3ccccc3n2)CCN1Cc1ccccc1C(F)(F)F 12457401 LEZIVOUEXUILIQ-UHFFFAOYSA-N 427.426 4.128 0 50 IIAA Cc1nn(C)c(Cl)c1CN1CCC[C@H](C(=O)Nc2ccc(-c3cscn3)cc2)C1 12471864 WNDWGJZPJBORCN-INIZCTEOSA-N 429.977 4.356 0 50 IIAA CCCCN(C)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2cccs2)C3=O)C1 14976741 GUUUDNRFTNVWPT-KRWDZBQOSA-N 439.581 4.019 0 50 IIAA CC(C)COc1ccc(-c2nc3s/c(=C/C4=Cc5ccccc5O[C@H]4C)c(=O)n3n2)cc1 16731424 QRNJNWMARROPQP-QPNANDPSSA-N 445.544 4.217 0 50 IIAA COc1cc([C@@H]2c3cc4c(cc3O[C@](C)(N3CCCC3)[C@H]2C)OCO4)cc(OC)c1OC 17142017 SMDGYUXIZWCCHF-ZFNHMYRTSA-N 441.524 4.414 0 50 IIAA COc1ccc(OC)c(-c2nc(CN3CCN(C/C=C/c4ccccc4)CC3)c(C)o2)c1 19225261 HVYINMWTDAZWBD-JXMROGBWSA-N 433.552 4.498 0 50 IIAA Cc1cccc(N2C(=O)C[C@@H](N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)c1 19720825 JFBDIJNKUFHCEH-RUZDIDTESA-N 439.559 4.034 0 50 IIAA COc1cccc(CCn2cnc3sc4c(c3c2=O)CC[C@H](NCc2ccccc2)C4)c1 19837103 ZDGHJYZOYYACRT-FQEVSTJZSA-N 445.588 4.356 0 50 IIAA Cc1cc2nc(N3CCC(N4CCC(CCN5CCCC5=O)CC4)CC3)nc(C)c2cc1C 23429894 XFHUVVXDBPIPTB-UHFFFAOYSA-N 449.643 4.248 0 50 IIAA COc1cc(NC(=O)CN(C)[C@]2(c3ccccc3)CCCCC2=O)c(OC)cc1Cl 170607264 GRPFWEOGBASDEX-QHCPKHFHSA-N 430.932 4.266 0 50 IIAA CCN(CC)CCNC1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)CC1 299766056 BGMOBZBRWNWEHY-UHFFFAOYSA-N 429.008 4.493 0 50 IIAA COCCn1ccc2c(OCC(=O)N3CCC[C@@H]3c3ccc(OC)cc3OC)cccc21 409415022 RKNUQMXTFRAWBQ-JOCHJYFZSA-N 438.524 4.047 0 50 IIAA O=C(N[C@@H]1C[C@H]1c1ccc(Cl)cc1)c1cccc(NS(=O)(=O)c2cccs2)c1 437367517 GZLGPARTQSCTOG-ZWKOTPCHSA-N 432.954 4.488 0 50 IIAA CCc1c(NS(=O)(=O)c2ccc(Br)o2)cnn1-c1ccccc1Cl 480224819 ZPWXALMVGMARRQ-UHFFFAOYSA-N 430.711 4.244 0 50 IIAA O=C(OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2)c1nnc(O)c2ccccc12 952962067 ZAYMXDRXSORSNG-DEOSSOPVSA-N 432.407 4.439 0 50 IIAA O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)Nc1ccc(OCc2cccnc2)cc1 1875254545 QYOMEIFAXOFPEC-UHFFFAOYSA-N 442.471 4.273 0 50 IIAA C[C@H](OC(=O)[C@@H]1CC(=O)N(c2nccs2)C1)c1ccc(Cl)c(Br)c1 2325703420 DMGJCSFSANEGMD-GXSJLCMTSA-N 429.723 4.216 0 50 IIAA Clc1ccc([C@H](c2nc(Cc3cnc(C4CC4)o3)no2)N2CCOCC2)c(Cl)c1 2325850307 UQRFYRBSJIQHFM-GOSISDBHSA-N 435.311 4.254 0 50 IIAA Cc1cccc(NC(=O)NC[C@H]2CCN(C(=O)c3c[nH]nc3-c3cc4ccccc4o3)C2)c1 2325873109 ZPRVPUHEEJEUMP-QGZVFWFLSA-N 443.507 4.415 0 50 IIAA NC(=O)Cn1c(CSc2nc3ccccc3n2Cc2ccccc2)nc2ccccc21 778119 WEYPULCMDKYDNR-UHFFFAOYSA-N 427.533 4.212 0 50 IIAA CC(C)(C)c1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(F)cc2)cc1 9359321 APDVGRBZNXOVEU-FIKGOQFSSA-N 438.421 4.227 0 50 IIAA Cc1ccccc1Cc1c(C(=O)N2CCC[C@@H](C)C2)c(=O)cc(C)n1Cc1ccccn1 11788455 NINWDAQJUHRUNX-LJQANCHMSA-N 429.564 4.371 0 50 IIAA COc1ccc(CCNc2ncnc3sc(C(=O)N(C)CC(C)C)c(C)c23)cc1OC 11882190 MIWIPJDVBKNFBP-UHFFFAOYSA-N 442.585 4.400 0 50 IIAA COc1cccc(-c2cn[nH]c2[C@H]2CCCN(C(=O)c3cc4ccccc4oc3=O)C2)c1 11911852 ZMKKQFJWGFUNNE-SFHVURJKSA-N 429.476 4.212 0 50 IIAA O=C(NC1CCCC1)c1ccc(OC2CCN(Cc3ccc(CO)o3)CC2)c(Cl)c1 11950586 DWHCAJWPDBRSTF-UHFFFAOYSA-N 432.948 4.141 0 50 IIAA O=C(c1ccc(OC2CCN(Cc3cc(O)c4ccccc4n3)CC2)cc1)N1CCCC1 12304931 NAPZZCPHBINDDF-UHFFFAOYSA-N 431.536 4.220 0 50 IIAA CC(=O)N1CCN(c2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2Cl)CC1 12379432 GQGFWYPUOCUFFW-UHFFFAOYSA-N 438.380 4.393 0 50 IIAA COc1ccc(C(=O)N2CCC(CCC(=O)N3CCC(Cc4ccccc4)CC3)CC2)o1 12431004 AMBCROLXDPJJLC-UHFFFAOYSA-N 438.568 4.402 0 50 IIAA COc1cccc(NC(=O)c2c(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)sc3c2CCC3)c1 19631820 MOWVXZNBTQZMDZ-HOTGVXAUSA-N 440.521 4.103 0 50 IIAA Brc1cccc(CN2CCN(C3CCN(Cc4ccccc4)CC3)CC2)c1 19788780 AELHAYKHYGKTFK-UHFFFAOYSA-N 428.418 4.231 0 50 IIAA O=C(OC[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]12)c1ccccc1 101653823 NUFDHWUEKBIADG-UKPGDCENSA-N 444.524 4.089 0 50 IIAA C=CC[C@H]1CC=C[C@H](C)N1C(=O)c1cc(OC)ccc1OC1CCN(C(=O)C2CC2)CC1 214836531 QDCPQQPOEKPAKG-ICSRJNTNSA-N 438.568 4.210 0 50 IIAA C[C@@H](NC(=O)NCc1ccnc(Oc2ccccc2F)c1)c1ccc2c(c1)CCC(=O)N2 494688146 SFKLRNLBSYCNDG-OAHLLOKOSA-N 434.471 4.458 0 50 IIAA C[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N(C)C[C@@H](C)Oc1ccc(Cl)c(Cl)c1 2325853052 BNPLSUARUAWXIQ-OLZOCXBDSA-N 425.312 4.448 0 50 IIAA COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N 731849 WFKAWBCVCMDXCX-UHFFFAOYSA-N 438.340 4.014 0 50 IIAA COCCNC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 2945353 PDUAIQSYECUBEX-TZMCWYRMSA-N 437.249 4.226 0 50 IIAA O=C(NC[C@@H]1Cc2cc(Cl)cc(-c3ccncc3)c2O1)c1cccc(N2CCCC2=O)c1 11913635 HKIDOFBQVWQZAZ-NRFANRHFSA-N 447.922 4.262 0 50 IIAA Cc1nc(N2CCC(N[C@H](Cn3cccn3)c3ccccc3)CC2)nc2ccc(F)cc12 12160193 VJGQOVTTWUAPIR-XMMPIXPASA-N 430.531 4.274 0 50 IIAA COc1ccc2[nH]c(CNC(=O)c3cn(C(c4ccccc4)c4ccccc4)nn3)cc2c1 12430902 LSJLVUCOIYCFQW-UHFFFAOYSA-N 437.503 4.336 0 50 IIAA Cc1nc(N2CCN(c3ccccn3)CC2)nc2c1C(=O)C[C@@H](c1ccc(Cl)cc1)C2 18223053 YTHLBQAVKLDBSG-SFHVURJKSA-N 433.943 4.073 0 50 IIAA O=C(NCCSCc1c(Cl)cccc1Cl)c1ccc(CN2CCOCC2)cc1 22358504 VWBKHTIPSJWKGT-UHFFFAOYSA-N 439.408 4.489 0 50 IIAA CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@H](O)C[C@@H](O)[C@@H]1CC[C@H](O)CCc1ccccc1 27642086 GGXICVAJURFBLW-YGVZIKPESA-N 432.601 4.186 0 50 IIAA in-vitro C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 118489096 MLHDLQIHGCIPJQ-ZDUSSCGKSA-N 428.851 4.458 0 50 IIAA C[C@@H](Sc1nnc(-c2ccc(OC(F)F)cc2)n1N)c1noc(-c2ccccc2)n1 170610416 QSBQREHJWCRNAB-LLVKDONJSA-N 430.440 4.164 0 50 IIAA Cc1cc(C(=O)Nc2ccc(C(=O)NCCC(=O)O)cc2)c(C)n1[C@@H](C)c1ccccc1 237641604 COXREYYNUAHRTN-KRWDZBQOSA-N 433.508 4.171 0 50 IIAA O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)Nc1ccc(Oc2ccccc2Cl)cc1 239119604 IXBZREXZFWNDMJ-BJFYZAGBSA-N 448.906 4.124 0 50 IIAA COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)OCc2ccccc2)ccc1OCC(C)C 1775975046 CCJDMRCTFYKYKT-QFIPXVFZSA-N 440.565 4.266 0 50 IIAA C[C@]1(c2ccc(C(F)(F)F)cc2)NC(=O)N(CC(=O)c2cc3cc(Cl)ccc3[nH]2)C1=O 1875322659 ZVPWSPIOCVGIHK-HXUWFJFHSA-N 449.816 4.490 0 50 IIAA Cn1c(C(=O)N2CCC[C@]23CCCN(CCc2ccccc2)C3=O)cc2cc(F)ccc21 2356135509 HOIHVVBNIZBZCK-SANMLTNESA-N 433.527 4.157 0 50 IIAA Cc1ccc(C)c(CC(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N2[C@H]3Cc2ccccc2)c1 2356138178 HACRBVGSBGYUEQ-RSYZFUPGSA-N 430.592 4.317 0 50 IIAA CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(Br)o2)CC1 1049615 QEWXGMXSEDJVII-UHFFFAOYSA-N 440.725 4.006 0 50 IIAA O=C(NCCOC12CC3CC(CC(C3)C1)C2)c1cc2cc(Br)ccc2oc1=O 4134357 BUZFAEKFWIRMAR-UHFFFAOYSA-N 446.341 4.271 0 50 IIAA O=C1N[C@H](CC(=O)N2CCC(n3c(C4CCC4)nc4cc(F)ccc43)CC2)c2ccccc21 14997146 HRWNHIUYHJUCMI-OAQYLSRUSA-N 446.526 4.481 0 50 IIAA O=C(c1c[nH]c2ccccc12)[C@@H](O)[C@@H](c1ccccc1)N1CCN(c2ccccc2)CC1 15017184 LLVJIEHGRJCBLN-VPUSJEBWSA-N 425.532 4.275 0 50 IIAA CC(=O)c1cc(CC(=O)N(CC2CCN(C3CCCC3)CC2)C[C@@H]2CCCO2)cs1 15073734 IHHAQDLPSUKDDK-QFIPXVFZSA-N 432.630 4.155 0 50 IIAA Oc1ccccc1N1CCN(C(=S)Nc2ccc(Br)cc2Cl)CC1 17095116 LZWHCXXBKAIMLL-UHFFFAOYSA-N 426.767 4.327 0 50 IIAA COc1ccccc1NC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CC[C@@H](C)C2 17097004 PBHLBFFYYLKFKL-CYBMUJFWSA-N 430.526 4.327 0 50 IIAA CCCCN(C)C(=O)c1nc2ccccn2c1CN1CCN(C/C=C/c2ccccc2)CC1 19840379 XPIXSFQACFOKPN-JLHYYAGUSA-N 445.611 4.037 0 50 IIAA COc1cc2c(C(=O)N3CCN(C)CC3)c(C)n(-c3ccccc3)c2cc1Br 57234740 GPHCWIIXKAALBS-UHFFFAOYSA-N 442.357 4.098 0 50 IIAA CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)O[C@H](C)C(=O)c4ccc(C)cc4)cc3)C(=O)[C@@H]12 100887694 UMIGZFAKHCNYMX-YHCGKGPRSA-N 443.499 4.125 0 50 IIAA COc1ccc(-c2cc(C(=O)NC[C@@H](c3cccc(C(F)(F)F)c3)N(C)C)no2)cc1 252482976 DRLQYQFHZXYBER-IBGZPJMESA-N 433.430 4.402 0 50 IIAA O=C1CC[C@](CCC(=O)N2CCCC[C@@H]2c2cccnc2)(Cc2ccc(Cl)cc2)N1 299777370 DNPAPCDGSXFBRT-QPPBQGQZSA-N 425.960 4.460 0 50 IIAA CCOC(=O)N1CCC(C(=O)OCc2coc(-c3ccc(C(F)(F)F)cc3)n2)CC1 756147705 SNFWLTMRPKDXTK-UHFFFAOYSA-N 426.391 4.272 0 50 IIAA CC(C)(C)OC(=O)N1CC[C@H](n2ccc(NC(=O)c3ccccc3OC3CCC3)n2)C1 791088671 JPZQIPXPVRSUCF-INIZCTEOSA-N 426.517 4.249 0 50 IIAA CN1CC[C@H](CNC(=O)c2cc3c(cc2Cl)NC(=O)C3)[C@H]1c1ccc(Cl)c(F)c1 1336244887 RPEQHEARPABEAZ-MPBGBICISA-N 436.314 4.050 0 50 IIAA Cc1cc(C(F)F)oc1C(=O)N=[S@](C)(=O)C1CCN(c2ccnc(C(C)C)n2)CC1 2332239127 XUXKMSZCVGEIIP-SSEXGKCCSA-N 440.516 4.346 0 50 IIAA Cc1cc(S(=O)(=O)N2CCN(c3c(C)cccc3C)CC2)c(C)cc1Br 644569 WPWFSMVPEKQNGV-UHFFFAOYSA-N 437.403 4.194 0 50 IIAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1ccc(Br)cn1 662855 CMYYZVUKHZNWAJ-JSRAGOMMSA-N 431.289 4.241 0 50 IIAA Cc1ccc(S(=O)(=O)N2CCN(C(=O)N(c3ccccc3)c3ccccc3)CC2)cc1 1152901 RCVCBRYJFHFWAC-UHFFFAOYSA-N 435.549 4.260 0 50 IIAA Cc1nn(C)cc1-c1cc(C(F)(F)F)n2nc(C(=O)N3c4ccccc4C[C@@H]3C)cc2n1 2780861 HOJZKKUCQKFIBD-LBPRGKRZSA-N 440.429 4.048 0 50 IIAA C[C@@H]1Oc2ccc(-c3csc(NC(=O)COc4ccc(Cl)cc4)n3)cc2NC1=O 11904343 HRHORLXCHCSJSK-NSHDSACASA-N 429.885 4.200 0 50 IIAA C[C@H](Cn1ccc2ccccc21)NC(=O)c1cn(Cc2cccc(C(F)(F)F)c2)nn1 11938208 RQAXRVZKZDLFNI-OAHLLOKOSA-N 427.430 4.118 0 50 IIAA CCOC(=O)N1CCC(N2CCOc3c(cc(-c4cccc(OC)c4)cc3OC)C2)CC1 11968930 MSAXMPQLYDYDFX-UHFFFAOYSA-N 440.540 4.186 0 50 IIAA Cc1c(C(=O)NCCN2CCCCC2)sc2ncnc(N[C@H](C)c3cccs3)c12 12279817 ODCKXUZKEZXMMP-OAHLLOKOSA-N 429.615 4.450 0 50 IIAA O=C(NCC1(N2CCCCC2)CCCC1)c1cc(COc2cccc3cnccc23)on1 12313970 LJWYSMLZTNABLH-UHFFFAOYSA-N 434.540 4.330 0 50 IIAA CC(C)(CO)NCc1cc2cc3c(cc2n(Cc2cccc(C(F)(F)F)c2)c1=O)CCC3 12450237 FURUTAQTJXJHBO-UHFFFAOYSA-N 444.497 4.418 0 50 IIAA O=C(c1ccco1)N1CCOc2ccc(CN3CCC(OCc4ccccc4)CC3)cc2C1 14991840 FEIAQHONILAARK-UHFFFAOYSA-N 446.547 4.496 0 50 IIAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cccnc4)cc3N2)cc1OC 16447937 SBDVEJFMVSHQPB-KBXCAEBGSA-N 447.417 4.208 0 50 IIAA COc1ccc(-c2cnc3ccccc3n2)cc1NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 16488622 ZIFYWRZBGJRZKQ-SFHVURJKSA-N 438.487 4.297 0 50 IIAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccc(Br)cn1 17862611 CMYYZVUKHZNWAJ-ZAYGCWILSA-N 431.289 4.241 0 50 IIAA CC(=O)Nc1ccc(C(=O)N(Cc2ccc(O[C@H]3CCOC3)cc2)Cc2ccccn2)cc1 20536998 ONFNSCPIQUMSQN-VWLOTQADSA-N 445.519 4.050 0 50 IIAA COc1ccc([C@@H]2Cn3nnc(-c4noc(-c5cc(F)ccc5Cl)n4)c3CO2)cc1 169769054 PDGUOKKPNZFOQY-KRWDZBQOSA-N 427.823 4.068 0 50 IIAA Cc1nc(/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)[nH]c(=O)c1CCC(=O)O 170618834 LGPGIEQWHUEFBM-WYMLVPIESA-N 426.476 4.119 0 50 IIAA COc1cccc(CNC(=O)C2CCN(c3nc(C)c4cc(C)c(C)cc4n3)CC2)c1OC 299764531 AGLJNXBSQSDSFN-UHFFFAOYSA-N 448.567 4.105 0 50 IIAA CC(C)c1ccc(Cn2nccc2NC(=O)N2CCS(=O)(=O)C3(CCCCC3)C2)cc1 429559593 PFAGNIZIXWEGAA-UHFFFAOYSA-N 444.601 4.020 0 50 IIAA CC[C@@H](C)n1ncc(C(=O)Nc2cc(NC(=O)CN3CCCC[C@@H]3C)ccc2F)c1C 478644308 MHQZKEPRZWJUPG-CVEARBPZSA-N 429.540 4.367 0 50 IIAA O=C(CCC(=O)N1CCC(c2ccccc2)=N1)O[C@@H](c1ccncc1)c1ccc(F)cc1 728415462 IFJHNYFYWHGING-RUZDIDTESA-N 431.467 4.270 0 50 IIAA Cn1ccnc1[C@@H](NC(=O)NC[C@H](O)c1ccc(-c2ccccc2)cc1)c1ccccc1F 768182360 SASHLSLNTRQIQC-ZEQRLZLVSA-N 444.510 4.348 0 50 IIAA Cc1nc2ncnn2c(C)c1CCC(=O)Nc1cc(Cl)ccc1N1CCC[C@@H](C)C1 822416782 OUTPHASHJCPCJF-CQSZACIVSA-N 426.952 4.202 0 50 IIAA O=S(=O)(NC[C@H](O)c1cccc2ccccc12)c1cccc(Cl)c1Br 1309669913 BQTRTLVLRBRYIO-INIZCTEOSA-N 440.746 4.268 0 50 IIAA C[C@@H]1CN(c2cccc(CN(C)[C@H]3CCc4c(Br)cccc43)c2)S(=O)(=O)C1 1875391787 ICFJFBQWHJFJIO-VFNWGFHPSA-N 449.414 4.354 0 50 IIAA CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccc(OC)cc1 1074920 JQDMBVXXPGQOOU-UHFFFAOYSA-N 447.358 4.467 0 50 IIAA CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3cccc(Br)c3)o2)cc1 1111213 ZDOWISOTMFUQNA-UHFFFAOYSA-N 432.299 4.433 0 50 IIAA CC[C@H](Sc1nnc(-c2cccc(N)c2)n1C)C(=O)Nc1ccc(Br)cc1 1148579 PUUUAVFQMUOTQM-INIZCTEOSA-N 446.374 4.336 0 50 IIAA Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3ccccc3c2=O)cc1 1302541 PUJRJXMARVFHOF-UHFFFAOYSA-N 445.500 4.154 0 50 IIAA O=C(c1ccccc1Cl)N(Cc1ccc(Br)cc1)N1C(=O)CCCC1=O 2887763 OUMPPHWHSBHYHX-UHFFFAOYSA-N 435.705 4.199 0 50 IIAA COc1ccc([C@@H]2[C@@H](C(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3C(=O)N2C)cc1 3657732 SMHZNGWQWIMYKF-BJKOFHAPSA-N 444.487 4.016 0 50 IIAA CCOc1ccccc1N(CC(=O)N[C@H](C)c1ccccc1)S(=O)(=O)c1ccccc1 6631375 RGMCFDRGMHGDLW-LJQANCHMSA-N 438.549 4.158 0 50 IIAA C[C@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3 8809436 BHENUBXDCHQART-CYBMUJFWSA-N 447.874 4.002 0 50 IIAA O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1c(O)[nH]c2ccccc2c1=O 8995301 BSGKPIIOOXXAOS-UHFFFAOYSA-N 442.294 4.372 0 50 IIAA COc1ccc(-c2nn(-c3ccccc3)cc2CN2CCC[C@H](CNC(C)=O)C2)c(F)c1 11816561 QJROJJYKNFZCEF-LJQANCHMSA-N 436.531 4.035 0 50 IIAA CCN1CCC[C@@H]1CNC(=O)CCC1CCN(Cc2cccc(C(F)(F)F)c2)CC1 12314270 DZOLDJYSJACEEE-OAQYLSRUSA-N 425.539 4.298 0 50 IIAA O=C(N[C@H](NCc1ccco1)C(Cl)(Cl)Cl)c1ccc(Br)cc1 19535209 AEGWESKYHJLOEM-ZDUSSCGKSA-N 426.525 4.258 0 50 IIAA Cc1ccc(-n2cc(CN3CCC(N4CCC[C@@H](O)C4)CC3)c(-c3ccc(F)cc3)n2)cc1 20212040 MUKZVHRYADTBBA-AREMUKBSSA-N 448.586 4.408 0 50 IIAA O=C(CCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1)NCCCc1ccncc1 20906111 MBEJAVWIJMWJNE-RUZDIDTESA-N 433.527 4.296 0 50 IIAA COc1ccccc1N1CCN(Cc2cc(Br)c(O)c3ncccc23)CC1 22239173 HDIRLWYGQMZPSK-UHFFFAOYSA-N 428.330 4.034 0 50 IIAA aggregator O=C1C[C@H](N2CCN(c3cccc(Cl)c3)CC2)C(=O)N1c1ccc(Cl)cc1Cl 100037214 KAFJBLDPKFSYGK-SFHVURJKSA-N 438.742 4.101 0 50 IIAA O=C(N[C@@H]1CC[C@H](C(=O)Nc2nc(CN3CCCCC3)cs2)C1)OCc1ccccc1 170595332 YJDYHHQKPXCARW-RBUKOAKNSA-N 442.585 4.163 0 50 IIAA CCOC(=O)c1csc([C@H]2CCCN2C(=O)COc2ccc(C(F)(F)F)cc2)n1 170611818 WWJDMMWICZOKJJ-OAHLLOKOSA-N 428.432 4.081 0 50 IIAA COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2ccsc2)CC(=O)O4)cc1O 217670187 HHLNLDQUCMUJNT-ZDUSSCGKSA-N 436.441 4.382 0 50 IIAA biogenic O=C(NCc1ccccc1)[C@@H](c1ccccc1)N1CCN(C(=O)c2cccc(Cl)c2)CC1 225500955 RUHZAWFCDDIXPX-XMMPIXPASA-N 447.966 4.156 0 50 IIAA O=C(NCCCn1ccc2ccc(Br)cc21)NCc1ccc2c(c1)OCO2 409413756 LKWQZIYKKSZAAE-UHFFFAOYSA-N 430.302 4.022 0 50 IIAA Cn1ccnc1[C@H]1CCCN(C(=O)c2ccsc2NC(=O)c2ccc3c(c2)CCC3)C1 444665657 UUUQBQFXNAOKFD-IBGZPJMESA-N 434.565 4.242 0 50 IIAA CCc1c(NC(=O)c2csc(Nc3ccc(OC)cc3)n2)c(=O)n(-c2ccccc2)n1C 2325877651 WKXDFTJDAXGMBK-UHFFFAOYSA-N 449.536 4.199 0 50 IIAA Cc1cc(C)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)c1Br 944417 PYZJFFHQCPLHKV-UHFFFAOYSA-N 441.366 4.024 0 50 IIAA COc1cc(Cl)c(S(=O)(=O)N2CCN(c3cc(C)ccc3C)CC2)cc1Cl 944455 KMIIWTVAKJGZKV-UHFFFAOYSA-N 429.369 4.130 0 50 IIAA Cc1ccccc1NC[C@@H](O)COc1ccc(OC[C@H](O)CNc2ccccc2C)cc1 1206377 PRHUXHZQXYFHAA-FGZHOGPDSA-N 436.552 4.007 0 50 IIAA COC(=O)c1cccc(NC(=O)/C(=C\c2ccc(F)cc2)NC(=O)c2ccccc2OC)c1 1212672 NXRDJQWTHNOXDX-KGENOOAVSA-N 448.450 4.031 0 50 IIAA COc1cc([C@H]2CC(=O)c3c([nH]c(C(=O)OC4CCCC4)c3C)C2)cc(OC)c1OC 1446139 NCJULDHFKQNZSP-CQSZACIVSA-N 427.497 4.361 0 50 IIAA COc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1 4179475 CMEFNVYVKZNNGL-UHFFFAOYSA-N 442.423 4.499 0 50 IIAA biogenic Cc1cc(C)c(C(=O)N2CCC[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)o1 11664970 OYIOYVUGXDBQKP-HXUWFJFHSA-N 435.490 4.342 0 50 IIAA COCCN(Cc1ccc(OC)c(OC)c1)C[C@@H]1CCCN(C2Cc3ccccc3C2)C1 11818838 FRMNMIDBGBERQY-QFIPXVFZSA-N 438.612 4.032 0 50 IIAA CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)CCn2cnc3ccccc32)CC1 12076133 GXYSJZGXMDNAAR-UHFFFAOYSA-N 433.552 4.231 0 50 IIAA O=C(CN1CCOCC1)Nc1cc(C23CC4CC(CC(C4)C2)C3)ccc1Br 12428470 LWMRVJUKWIYXKX-UHFFFAOYSA-N 433.390 4.188 0 50 IIAA O=C(COc1ccc(C(=O)c2ccccc2)cc1)NC1CCN(Cc2ccccc2)CC1 13117605 SHHUPGSHGSNPDB-UHFFFAOYSA-N 428.532 4.077 0 50 IIAA in-vitro C[C@H](CCc1ccccc1)NCc1cc(NC(=O)c2ccccn2)cc(C(=O)N(C)C)c1 14994782 LZMSEVVHKUKTGS-LJQANCHMSA-N 430.552 4.147 0 50 IIAA CC(=O)c1cc(CC(=O)N(CC2CCN(C3CCCC3)CC2)C[C@H]2CCCO2)cs1 15073735 IHHAQDLPSUKDDK-JOCHJYFZSA-N 432.630 4.155 0 50 IIAA COc1ccc(CCN(C)[C@H]2CCCN(Cc3cccn3-c3cccnc3)C2)cc1OC 20599266 PONNGPHWIJHJBW-QHCPKHFHSA-N 434.584 4.028 0 50 IIAA Cc1cc2n(n1)[C@H](C(F)(F)F)CCN2C(=O)c1cc(-c2ccco2)nc2c1c(C)nn2C 20606278 UNTWEWSDWFUKMP-INIZCTEOSA-N 444.417 4.196 0 50 IIAA Cc1csc(CN[C@@H]2CCc3c(sc4ncn(CC5CCCCC5)c(=O)c34)C2)n1 20775370 KOZAIEKDHHHRLW-MRXNPFEDSA-N 428.627 4.450 0 50 IIAA CCOC(=O)[C@H]1CCN(C(=O)[C@@H](C)Oc2ccc(Br)cc2)c2ccccc21 170602920 XPXLXJJIRJJHFJ-KDOFPFPSSA-N 432.314 4.300 0 50 IIAA C[C@H](CN(Cc1ccccc1)C(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)C(=O)O 237413755 LCRXLONULWHBFE-LJQANCHMSA-N 440.503 4.297 0 50 IIAA CC(C)(C)NS(=O)(=O)c1cc(NCc2ccccc2OCc2ccccn2)ccc1F 241287529 LMGACNOWPGHNFK-UHFFFAOYSA-N 443.544 4.489 0 50 IIAA COC(=O)C[C@@H](c1cc2ccccc2nc1O)c1c(O)ccc(C(=O)c2ccccc2)c1O 253623811 MXJIXFLHOJNBQI-SFHVURJKSA-N 443.455 4.278 0 50 IIAA biogenic O=[S@](O)(=Nc1nc2ccccc2nc1-[n+]1ccn(Cc2ccccc2)c1)c1ccccc1 334157018 BYIWWRAOKFARNC-UHFFFAOYSA-O 442.524 4.388 0 50 IIAA O=C(NCc1csc(-c2ccc(C(F)(F)F)cc2)n1)[C@H]1CC(c2cccnc2)=NO1 790699999 VGPAGVBWTUIVQQ-QGZVFWFLSA-N 432.427 4.033 0 50 IIAA COc1cc2ccc([C@H](C)NCC(=O)Nc3nc4c(s3)CCCC4)cc2cc1OC 1875351713 GDUPDEGFZWXBLR-AWEZNQCLSA-N 425.554 4.482 0 50 IIAA CNC(=O)Cc1ccc(-c2noc(-c3cc(-c4cc(C)oc4C)nc4onc(C)c34)n2)cc1 2325762738 PHYBJWVDJRSVRW-UHFFFAOYSA-N 443.463 4.414 0 50 IIAA Cc1nn(CC(C)C)cc1S(=O)(=O)Nc1ccc(N2CCCCC2)c2ncccc12 2325825337 NBGQLVXRDCZQCO-UHFFFAOYSA-N 427.574 4.187 0 50 IIAA CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1cccc(OC)c1OC 684681 ATXHYENAQNPVGW-NRFANRHFSA-N 438.509 4.112 0 50 IIAA O=C1Nc2ccc(Br)cc2[C@@H]1Cc1nc2ccccc2c(=O)n1-c1ccccc1 866208 DHTZFHXHQSBJBT-SFHVURJKSA-N 446.304 4.427 0 50 IIAA CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nnc(-c2ccccc2)s1 1060663 YXUKEQQDQSWJDK-UHFFFAOYSA-N 436.566 4.138 0 50 IIAA O=C(NC(=S)Nc1ccc(I)cc1Cl)c1ccc(F)cc1 1169976 YPGTVVAGUZINAD-UHFFFAOYSA-N 434.661 4.211 0 50 IIAA Cn1ncc2c1ncn1nc(-c3ccc(COc4ccccc4Br)cc3)nc21 2800598 ZDHQWPAYJUJXKE-UHFFFAOYSA-N 435.285 4.020 0 50 IIAA COc1ccc(Cc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)cc1 2841109 NQYPXYNDRKWGEC-UHFFFAOYSA-N 436.459 4.164 0 50 IIAA Cn1c(CCc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1 2842875 WJSIJTCDXCMPHO-UHFFFAOYSA-N 431.359 4.094 0 50 IIAA O=C(c1cccc(Br)c1)N1N=C(c2ccc(F)cc2)C[C@]1(O)C(F)(F)F 8721711 XFLDAZDXKOFZQO-INIZCTEOSA-N 431.183 4.089 0 50 IIAA COc1ccc(CN(Cc2ccccc2)CC2CC2)cc1OC[C@@H](O)CN(C)C(C)C 11760292 GDXJDGCOXRSMRM-DEOSSOPVSA-N 426.601 4.187 0 50 IIAA CC(C)NC(=O)C1CCN(C2CCN(Cc3ccc([C@H]4CCCCO4)s3)CC2)CC1 11816166 FHSZLBQXYCDQRB-JOCHJYFZSA-N 433.662 4.191 0 50 IIAA CCOC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1CN[C@@H]1CCOC(C)(C)C1 12055767 BRBRCVSJYMUOEW-QGZVFWFLSA-N 440.569 4.220 0 50 IIAA CN(CCN1CCCCC1)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 12315446 MUDVTSMTBBREJZ-UHFFFAOYSA-N 449.639 4.330 0 50 IIAA O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3cccn3-c3ccccn3)N3CCC[C@@]123 12316012 DZHTXULHUPVGFH-JTJYXVOQSA-N 432.955 4.464 0 50 IIAA COc1ccc(Cc2nc3ccc(C(=O)N4CCC[C@@H](CN5CCCC5)C4)cc3o2)cc1 12385200 VJGBQIQWIIUKMG-FQEVSTJZSA-N 433.552 4.375 0 50 IIAA CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 14952767 ZEUXAIYYDDCIRX-UHFFFAOYSA-N 436.903 4.473 0 50 IIAA biogenic,world O=C(/C=C/c1cccc(F)c1F)NC[C@@H]1Cc2cc(Cl)cc(-c3ncccn3)c2O1 14992332 GTTMDCRGSLCVKC-JFDDCEBESA-N 427.838 4.208 0 50 IIAA O=C(c1cccc(OC(F)(F)F)c1)N1CCN(c2cc(-c3ccc(F)cc3)n[nH]2)CC1 169753211 RUHXUDXSROJFTL-UHFFFAOYSA-N 434.393 4.077 0 50 IIAA CCn1ccnc1CN(C(=O)c1ccsc1)[C@H]1CC12CCN(C(=O)OC(C)(C)C)CC2 225669300 HTPFSEREWLWSCS-SFHVURJKSA-N 444.601 4.397 0 50 IIAA COC(=O)[C@]1(CC(=O)c2ccc(F)cc2)Nc2ccccc2-c2nc(-c3ccccc3)nn21 253432392 KBHAGDFAWWGGKU-RUZDIDTESA-N 442.450 4.276 0 50 IIAA C[C@H](NC(=O)N[C@@H]1Cc2cccc(O)c2C1)c1cccc(NC(=O)Cc2ccccc2F)c1 428764390 YRSDOZKRWFNXBA-HRAATJIYSA-N 447.510 4.240 0 50 IIAA CC(C)(C)OC(=O)N1CCCc2ccc(NS(=O)(=O)c3cccc(F)c3F)cc2C1 1875317167 QEMQQTVFVXKTGD-UHFFFAOYSA-N 438.496 4.449 0 50 IIAA Cn1cc(Br)c2ccc(S(=O)(=O)Nc3c[nH]nc3-c3ccccc3F)cc21 1875336356 XVQXTWGHYKAIEM-UHFFFAOYSA-N 449.305 4.271 0 50 IIAA O=C(O)[C@@H](NC(=O)[C@@H]1CCc2cc(Br)ccc21)c1ccccc1C(F)(F)F 2325876450 VXWHZKKTSKKZBI-CJNGLKHVSA-N 442.231 4.440 0 50 IIAA COc1ccc(/C=C/C(=O)Nc2nnc(SCC(=O)c3ccccc3)s2)cc1OC 1123532 VHCRFSJQVYUNBF-PKNBQFBNSA-N 441.534 4.182 0 50 IIAA Cc1ccc(NC[C@H](O)COc2ccc(OC[C@H](O)CNc3ccc(C)cc3)cc2)cc1 13510003 FBXKQZDIIYRQHD-PSWAGMNNSA-N 436.552 4.007 0 50 IIAA CCOc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C(C)=O)(c5ccccc54)[C@@H]3C2=O)cc1 13590894 KWTVZVHIEDZXNN-GMMLXXJASA-N 437.495 4.225 0 50 IIAA biogenic CC(=O)N[C@@H](CC(C)C)c1nnc2n1CCN(Cc1ccc(-c3ccccc3)cc1)CC2 14879875 WYVHNOKIWDNRCP-DEOSSOPVSA-N 431.584 4.227 0 50 IIAA COc1cccc(NC(=O)c2c(NC(=O)CCCC(=O)O)sc3c2CC[C@@H](C)C3)c1 17097020 AFKRYUGDFHYDQZ-CYBMUJFWSA-N 430.526 4.327 0 50 IIAA COc1ccccc1N1CCN([C@@H]2CCCN(Cc3c(C)n(C)c4ccccc34)C2)CC1 19720475 HLSBJJWSNZUDIL-JOCHJYFZSA-N 432.612 4.282 0 50 IIAA CCOC(=O)[C@@H]1C(=O)C[C@@](O)(c2ccc(Br)cc2)C[C@H]1C=C(Cl)Cl 35327717 USKADVQUDVUYMR-TYFHEEPYSA-N 436.129 4.114 0 50 IIAA Cc1cccc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@H]2CCCO2)n1 59331457 XDRGGFXZBHKZON-JOCHJYFZSA-N 437.613 4.393 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c2ccc(C)cc2C)cc1 101671621 KVUSJIJJWHAQSK-ONTIZHBOSA-N 426.582 4.112 0 50 IIAA O=C1CC[C@@H](CCNCc2cc3c(cc2Cl)OCO3)N1C[C@@H]1C[C@H]2C=C[C@H]1C21CC1 104319111 PBISTRGZOAVDPU-ZSYWTGECSA-N 428.960 4.142 0 50 IIAA CC[C@]1(c2ccc(NC(=O)[C@@H]3C[C@@H]3c3c(F)cccc3Cl)cc2)CCC(=O)NC1=O 170636871 GJHJNHXEWYFLRL-NXHTTZLHSA-N 428.891 4.306 0 50 IIAA COCCn1c(C(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)cc2ccccc21 253397363 BKDVITVGXLIYEZ-OHTANWTRSA-N 433.596 4.323 0 50 IIAA biogenic O=S(=O)(Cc1cccc(Cl)c1)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1 328590036 YFRCETVADGNWNB-UHFFFAOYSA-N 434.924 4.406 0 50 IIAA CNS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(C3CC3)nc3ccc(Cl)cc23)cc1 497827518 FDPRJVFJRKVNSK-CYBMUJFWSA-N 443.956 4.165 0 50 IIAA 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 498049247 DGPZKDQQKGWWSJ-IHWIZGRESA-N 432.557 4.354 0 50 IIAA Cc1sc2nc(CCNC(=O)c3ccc([C@@H](C)N4CCCCC4)o3)nc(O)c2c1C 822267667 IZMCXOOZVGSBCW-CQSZACIVSA-N 428.558 4.126 0 50 IIAA O=C1CCC[C@@H](c2ccc(C(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)cc2)N1 2325850631 DBWRCCQUCIUORW-FQEVSTJZSA-N 432.351 4.297 0 50 IIAA CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3C)cc2)cc1 674254 TVUQWIKZDAKMEZ-UHFFFAOYSA-N 440.521 4.212 0 50 IIAA COc1ccc(OC)c(NC(=O)c2ccc(C(=O)Nc3cc(OC)ccc3OC)cc2)c1 682302 XFZXFHVOQLBUGD-UHFFFAOYSA-N 436.464 4.226 0 50 IIAA biogenic COc1ccc(C)cc1N(CC(=O)Nc1ccc(C)cc1C)S(=O)(=O)c1ccccc1 1197870 YIHLEVMRIZIZQI-UHFFFAOYSA-N 438.549 4.454 0 50 IIAA COc1cccc(N(CC(=O)Nc2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c1 2962854 BGGBMSFVFPBZBY-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA COc1ccc(-c2csc(NC(=O)[C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)n2)cc1 9226912 WTSMZEKZQHXHJS-CQSZACIVSA-N 427.913 4.464 0 50 IIAA O=S(=O)(c1cccc2cccnc12)N(Cc1cccc(OC[C@H]2CCOC2)c1)C1CC1 11909794 QNLJWNMZVYWLSL-IBGZPJMESA-N 438.549 4.003 0 50 IIAA CN1CCC(N(C)C(=O)CC[C@@H]2CCCN(Cc3ccccc3C(F)(F)F)C2)CC1 11933933 HMMVJUZENFRKSJ-SFHVURJKSA-N 425.539 4.250 0 50 IIAA Cc1cc2c(c(-c3ccc4nc(C)ccc4c3)c1)O[C@@H](CNC(=O)c1cc(C)nn1C)C2 12034272 ODEZPWHNHSHLEX-OAQYLSRUSA-N 426.520 4.294 0 50 IIAA COc1ccccc1CN1C[C@@H]2C[C@@H](c3cc(Cl)c(O)c(OC)c3)N3CCC[C@@]23C1=O 12092653 JXBWAFQBGZKCSC-KDLAUNOPSA-N 442.943 4.001 0 50 IIAA O=C(NCCCn1ncc2ccccc21)c1cc(COc2ccc3c(c2)CCCC3)on1 12456143 PCJAZXQYNXFCMM-UHFFFAOYSA-N 430.508 4.302 0 50 IIAA CCN1[C@@H](c2ccc(Cl)cc2)[C@@H](CNCc2cc(OC)cc(OC)c2)C[C@@]1(C)CO 20783332 FANRUGUHMQRBOU-YGOYIFOWSA-N 432.992 4.281 0 50 IIAA COC(=O)c1cn(C[C@@H](c2ccccc2Cl)c2c[nH]c3ccccc23)cc2c(=O)[nH]nc1-2 263587150 CSYXPVPTRXOGPH-KRWDZBQOSA-N 446.894 4.430 0 50 IIAA Cc1c(C(=O)Nc2ncc(Cc3ccc(F)c(F)c3)s2)cccc1N1CCNC1=O 460742723 YYVIOUCWJJNEQN-UHFFFAOYSA-N 428.464 4.102 0 50 IIAA O=C(O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1Cl 856479 RPNYGARFMLGHHX-JQBYJRRVSA-N 429.859 4.435 0 50 IIAA COC(=O)c1ccccc1NC(=S)NC(=O)c1cc(Br)ccc1Cl 1000640 LFPJXIMMHRCACD-UHFFFAOYSA-N 427.707 4.016 0 50 IIAA COc1cc(/C=c2/sc3nc(-c4ccc(Cl)cc4)nn3c2=O)ccc1OCC(C)C 2533662 BHRRHJMUHTYZKY-YBFXNURJSA-N 441.940 4.063 0 50 IIAA CCOC(=O)N[C@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl 3130872 XDGNGDBLWAHFOW-VIFPVBQESA-N 449.585 4.178 0 50 IIAA COC(=O)[C@@H]1CC(=O)N(C23CC4CC(CC(C4)C2)C3)[C@@H]1c1ccc(Br)cc1 8452323 VHYAFUXHXVNYCL-UGYCIACLSA-N 432.358 4.481 0 50 IIAA CCOC(=O)c1cnc(Nc2nc3ccccc3s2)nc1CSc1nnc(C)s1 9009711 LNDZTNGTWBLJGI-UHFFFAOYSA-N 444.567 4.459 0 50 IIAA Cc1ccccc1OCCOc1ccccc1/C=c1\sc2nc3ccccc3n2c1=O 9309855 VSYJWEUBSZVXQL-KQWNVCNZSA-N 428.513 4.223 0 50 IIAA COc1ccc(OC)c([C@@H]2CC(=O)c3c([nH]c(C(=O)OCCOc4ccccc4)c3C)C2)c1 9559787 LWGVWNBGLYRDRM-KRWDZBQOSA-N 449.503 4.489 0 50 IIAA O=C(c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1)N1CC[C@@H](c2ccc(F)cc2)C1 11706828 HIGIZTKGPPHERE-OAQYLSRUSA-N 436.527 4.235 0 50 IIAA CCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2ccc(C(C)=O)cc2)C1 11878517 SAJVGWWWBTZDDV-XMMPIXPASA-N 429.463 4.196 0 50 IIAA CS(=O)(=O)c1ccc(-c2ccc3c(c2)C[C@@H](CNC(=O)c2cc4ccccc4o2)O3)cc1 12202670 CHFWJAMEADKQQX-FQEVSTJZSA-N 447.512 4.237 0 50 IIAA COc1ccc(C(=O)N(C)CC2CCN(CCc3ccc(Cl)cc3)CC2)c(OC)c1 12205760 ATBXHXDKOQIYTI-UHFFFAOYSA-N 430.976 4.384 0 50 IIAA CC(=O)NCc1nnc(SCCOc2ccccc2)n1-c1cccc(C(F)(F)F)c1 14888196 BGFUHKDCUVQEEY-UHFFFAOYSA-N 436.459 4.093 0 50 IIAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(C(=O)CSc2ccccn2)C1 15068350 UQUKOQVQXRFSIH-MRXNPFEDSA-N 447.988 4.493 0 50 IIAA COc1cc(/C=C2\SC(=N)NC2=O)cc(Br)c1OCc1ccccc1C 15821972 CKYCWPVDGARAAA-SXGWCWSVSA-N 433.327 4.484 0 50 IIAA O=C(C[C@@H]1C(=O)N(Cc2cccnc2)c2nc3ccccc3n21)Nc1ccccc1Cl 20103595 WOLYPMALZPMXKH-HXUWFJFHSA-N 431.883 4.201 0 50 IIAA CCc1ccc([C@@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)N2CCCC2)cc1 28293181 MKXDTMCXYRLPSV-JOCHJYFZSA-N 447.535 4.242 0 50 IIAA COC(=O)c1sc2nc(CN3CCOc4ccccc4C3)ccc2c1NC(=O)C(C)C 55052703 XDZKLRAPGWYLJH-UHFFFAOYSA-N 439.537 4.072 0 50 IIAA COC(=O)[C@H](c1c(F)cccc1Cl)N1CCC(c2nc(-c3ccccn3)no2)CC1 170594145 KFESNZYLVPLBIV-SFHVURJKSA-N 430.867 4.018 0 50 IIAA COc1cccc(N2C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4)N(c4ccccc4)O[C@H]3C2=O)c1 229975064 WOETXSICZKRVLL-BHDDXSALSA-N 434.879 4.400 0 50 IIAA COc1ccc(-c2n[nH]cc2C(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@H]32)cc1 390827269 VSSYIVJWTHVJSH-BKUKFAEQSA-N 432.568 4.121 0 50 IIAA biogenic Cc1nc(COc2ccc(CN[C@@H](CN3CCCc4ccccc43)C(=O)O)cc2)cs1 426749672 HQPVHPLRYYQVNP-QFIPXVFZSA-N 437.565 4.026 0 50 IIAA Cc1cc(C[C@@H](C)NC(=O)c2cc(COc3ccccc3F)on2)n(-c2ccccc2)n1 466526193 CHQFWSYKRXMFNL-MRXNPFEDSA-N 434.471 4.248 0 50 IIAA CC1(C)Cc2c(cnn2-c2ccccc2Cl)CN(C(=O)NCC[C@H]2CC[C@@H](N)C2)C1 952891795 CGTIRDPMYMPSCW-SJLPKXTDSA-N 429.996 4.137 0 50 IIAA O=C(Nc1ccccc1F)C1CCN(C(=O)Cc2ccc(Br)s2)CC1 1857798300 PJHDPPLKGVIIGY-UHFFFAOYSA-N 425.323 4.070 0 50 IIAA CC[C@@H](Cc1cccc(Br)c1)C(=O)N[C@@H](CCc1ccc(OC)cc1)C(=O)O 2325877112 JNBPBCNTFDDDPS-PXNSSMCTSA-N 448.357 4.229 0 50 IIAA O=C(O)c1cccc(N[C@@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)c1 1052992 KEWCXUVGESEIRB-FQEVSTJZSA-N 430.913 4.170 0 50 IIAA COc1ccc(OC)c(NC(=S)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 1054765 WCHCXEMOMWVLDH-UHFFFAOYSA-N 449.598 4.077 0 50 IIAA C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccc(Br)cc2)cc1 1197967 PCGDIZYBUGZCQS-AWEZNQCLSA-N 437.359 4.265 0 50 IIAA COc1cc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)ccc1OS(=O)(=O)c1ccccc1 2946444 BCLHFTLNPGXTTF-XSFVSMFZSA-N 449.484 4.116 0 50 IIAA COc1ccccc1C(=O)Nc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1 4122851 WJGBNPAGWNDCML-UHFFFAOYSA-N 429.520 4.218 0 50 IIAA CC1(C)[C@H]2CC=C(CN3CCC([C@@]4(C)NC(=O)N(C5Cc6ccccc6C5)C4=O)CC3)[C@@H]1C2 12034312 JEBINKFECXZPDP-SNUWEPMUSA-N 447.623 4.169 0 50 IIAA COc1ccccc1CN1CCC[C@H](CN(CCN(C)C)C(=O)c2cc3ccccc3o2)C1 12056891 UUJOQRQVOHMWTE-NRFANRHFSA-N 449.595 4.357 0 50 IIAA COc1ccc(CCN2CCC(CN(C)CC3=Cc4cc(OC)ccc4OC3)CC2)cc1 12073693 CBMOLPHEPFUBAO-UHFFFAOYSA-N 436.596 4.366 0 50 IIAA CC(C)Cn1c(CNC(=O)[C@@H]2CCOC(C)(C)C2)nnc1SCc1ccccc1F 12278383 BWWHGFOMJJPAJO-MRXNPFEDSA-N 434.581 4.187 0 50 IIAA O=C(NCCc1nc2ccccc2[nH]1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1 12375873 HEZODFJBBDTQPC-JWGURIENSA-N 444.922 4.346 0 50 IIAA C[C@H](COc1ccccc1)N1CCC(CCC(=O)N2CCN(c3ccccc3)CC2)CC1 12434823 JCIKKFZPLOFYEZ-HSZRJFAPSA-N 435.612 4.295 0 50 IIAA CCOC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2C)sc(C(N)=O)c1C 17102839 DNYCICAXHQCQIO-UHFFFAOYSA-N 438.933 4.092 0 50 IIAA O=C(CCCc1ccccc1)Nc1ccnn1C1CCN(Cc2cccc3nonc23)CC1 55358648 QAXAFWVNXXVYKR-UHFFFAOYSA-N 444.539 4.218 0 50 IIAA Cc1nn(-c2ccc(N3CCCC3)nn2)c2c1[C@H](c1ccccc1C(F)(F)F)CC(=O)N2 65362629 AAPGJLRCSANVSG-HNNXBMFYSA-N 442.445 4.064 0 50 IIAA Cc1cccc(-c2nc(Cn3c(-c4ccc(F)cc4)nc(C)c(CCO)c3=O)c(C)o2)c1 169754365 JUENJDWRRJUEAG-UHFFFAOYSA-N 433.483 4.213 0 50 IIAA COc1ccc([C@H]2Cn3nnc(-c4nc(-c5cccc(C(F)(F)F)c5)no4)c3CO2)cc1 169758356 SOTCOOPZFAWQDU-QGZVFWFLSA-N 443.385 4.294 0 50 IIAA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCCc1nc2c(F)cccc2n1C 170623988 IJQSRQWHMHDYOF-UHFFFAOYSA-N 430.842 4.441 0 50 IIAA CC(C)c1noc2nc(C3CC3)cc(-c3nc(Cc4nncn4-c4ccccc4)no3)c12 446016849 VQVJICGAOPPRJN-UHFFFAOYSA-N 427.468 4.445 0 50 IIAA COc1cccc2c1NC(=O)C[C@@H]2C(=O)Nc1cc(C)ccc1NC(=O)c1ccccc1 824801435 WZLSGVUZOUJFHK-SFHVURJKSA-N 429.476 4.320 0 50 IIAA Cc1nn(-c2cccc(Cl)c2)c2sc(C(=O)Nc3n[nH]c(N4CCCC4)n3)cc12 1875332165 MVCOVYBHNJBMPX-UHFFFAOYSA-N 427.921 4.019 0 50 IIAA C[C@@H](C(=O)Nc1nc(-c2ccc(F)cc2)cs1)N1CCO[C@]2(CCc3ccccc32)C1 2325829700 QBKXVZQOZTUMBZ-UPCLLVRISA-N 437.540 4.450 0 50 IIAA COc1ccc2oc(=O)c(C(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)cc2c1 720859 SEJZFLVTJUPMPL-UHFFFAOYSA-N 433.291 4.071 0 50 IIAA Cc1cc(I)ccc1NC(=O)C[C@H]1Sc2ccccc2NC1=O 943216 LTYHAUWIMHJWNL-OAHLLOKOSA-N 438.290 4.041 0 50 IIAA CCOc1ccccc1NC(=O)CSc1nnc(NC(=O)CCc2ccccc2)s1 1128456 OMMHKHUYQSSSPT-UHFFFAOYSA-N 442.566 4.239 0 50 IIAA CCOc1cc(C(=O)NC(=S)Nc2cccc(C(=O)O)c2C)cc(OCC)c1OCC 1160478 YGYWERCGHFGLLF-UHFFFAOYSA-N 446.525 4.016 0 50 IIAA CSc1nnc2c(n1)O[C@@H](c1ccc(Br)cc1)N(C(C)=O)c1ccccc1-2 2874298 SBISWPGQJKKIPF-SFHVURJKSA-N 443.326 4.467 0 50 IIAA COc1ccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)cc1 3101079 OGKJULOIIJLRDA-UHFFFAOYSA-N 446.433 4.223 0 50 IIAA C[C@H](Oc1ccccc1)C(=O)Nc1cc(NC(=O)[C@@H](C)Oc2ccccc2)cc(C(=O)O)c1 4641915 HYIGHJVCCGOPLL-CALCHBBNSA-N 448.475 4.197 0 50 IIAA CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCOc1ccc(C2CCCCC2)cc1 8439754 URMIDISYCNRIJD-SANMLTNESA-N 447.579 4.458 0 50 IIAA O=C(NN1CCOCC1)c1cc(-c2cccc(Br)c2)nc2ccc(Cl)cc12 9186934 JGDNQINBQWRODQ-UHFFFAOYSA-N 446.732 4.295 0 50 IIAA CO[C@H](C(=O)Nc1ccnn1C1CCN(Cc2cccc(F)c2F)CC1)c1ccccc1 11818224 DXRWJICDKGOVDN-QHCPKHFHSA-N 440.494 4.325 0 50 IIAA CCOC(=O)[C@]1(C/C=C/c2ccccc2)CCCN(C(=O)CSc2nnc(C)s2)C1 12701938 RAKGMPYIMMZRJY-ICKBMGCOSA-N 445.610 4.214 0 50 IIAA COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CCN(Cc2ccccc2)CC3)cc1 14745894 FPWYTTVTKOXQCA-UHFFFAOYSA-N 449.595 4.193 0 50 IIAA CCN(Cc1ccccc1)Cc1ccc(C(=O)NCC2C3CC4CC(C3)CC2C4)c(=O)[nH]1 14950623 ZZYSFVUZSJJSAB-UHFFFAOYSA-N 433.596 4.199 0 50 IIAA CCc1c(C)sc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)c1C(=O)Nc1ccccc1OC 19636214 AEBPFNHYDOBBQN-HOTGVXAUSA-N 442.537 4.485 0 50 IIAA COCCN(Cc1cc2ccc(Cl)cc2nc1N1CCOCC1)C(=O)CC1CCCC1 19740833 FOPXBIIOEJSQQS-UHFFFAOYSA-N 445.991 4.280 0 50 IIAA CN(C)CCCn1c(S)nnc1-c1ccc(COc2ccc(Br)cc2)o1 20028572 PITQOAXRECFMDX-UHFFFAOYSA-N 437.363 4.120 0 50 IIAA O=C(CCc1nc2ccccc2s1)N1CCC[C@@H](N2CCN(c3ccccc3)CC2)C1 55119413 YGVKLWKHZQWFHX-OAQYLSRUSA-N 434.609 4.042 0 50 IIAA O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12)NCc1nnc(S)n1C1CC1 111196189 GXFJATOGGZBKAU-UHFFFAOYSA-N 435.528 4.438 0 50 IIAA O=C(c1ccc(Cl)s1)N1CCC(n2cc(-c3nc(-c4ccccc4)no3)nn2)CC1 169780941 UENYISVLMDILDP-UHFFFAOYSA-N 440.916 4.187 0 50 IIAA Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2CNc2ccc(C(=O)NCCO)cc2)cc1 170616131 JTUKRNDPVISDBU-UHFFFAOYSA-N 444.510 4.321 0 50 IIAA Cc1csc(C2CCN(C(=O)c3cc(=O)c4cc(Br)ccc4[nH]3)CC2)n1 170626264 AISNIMAJKAAWSA-UHFFFAOYSA-N 432.343 4.075 0 50 IIAA O=C(O)CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1 237985851 UOIGGNRGLZKAOA-NQIIRXRSSA-N 442.943 4.447 0 50 IIAA CC[C@H](CNC(=O)Nc1ccc(NC(=O)NC[C@H]2CCCO2)cc1)Oc1ccccc1F 483637628 HXVJGZTVJUAMQY-RTBURBONSA-N 444.507 4.105 0 50 IIAA COc1ccc(C2(C(=O)N3CCCN(c4ccc(F)cc4)CC3)CCCC2)cc1OC 952982725 YLYZIFYRGPZYJO-UHFFFAOYSA-N 426.532 4.394 0 50 IIAA Cc1ccc(NC(=O)NC[C@@H]2CCCN(C(=O)c3ccc(Nc4ccn(C)n4)cc3)C2)cc1 1464697366 WDCDSOUTBKWOPB-IBGZPJMESA-N 446.555 4.146 0 50 IIAA Cc1c(NC(=O)N2CC[C@](O)(Cc3cccc(F)c3)C2)cccc1OCC(F)(F)F 1875254530 FALKFYBDRKQAAI-FQEVSTJZSA-N 426.410 4.287 0 50 IIAA C[C@](CC(=O)Nc1ccc([C@H]2CCC(=O)N2)cc1)(C(=O)O)c1ccc(Cl)c(Cl)c1 1875323215 BPRBCFCOTICXAO-DYESRHJHSA-N 435.307 4.316 0 50 IIAA O=C(N[C@@H](CO)c1cc(F)c(F)c(F)c1)c1cnn(-c2ccc(Cl)cc2Cl)c1 2325706950 OBRKUVYYLQYGDP-HNNXBMFYSA-N 430.213 4.060 0 50 IIAA O=C(/C=C/c1cc(Cl)ccc1OCc1ccc(F)cc1)NC[C@@H](O)c1cccnc1 2325747759 XZTOVHYZHGWUIF-BSDIHXDHSA-N 426.875 4.316 0 50 IIAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(F)(F)F)c1cccc(Cl)c1Cl 1150640 QNUYZPBZHLQGNG-UHFFFAOYSA-N 441.258 4.417 0 50 IIAA CC(C)[C@H](NC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1ccccc1 1156666 LUYWBCUNBIWMBO-RPWUZVMVSA-N 426.516 4.407 0 50 IIAA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(C)c4)cc3n2)cc1 1174687 SXXLGNJWDXAHFF-UHFFFAOYSA-N 431.521 4.173 0 50 IIAA CCOC(=O)COc1ccc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1OCC 1180441 JZZXNVKUPNKOSH-UYRXBGFRSA-N 427.478 4.268 0 50 IIAA COCCNC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2 2945351 PDUAIQSYECUBEX-GXTWGEPZSA-N 437.249 4.226 0 50 IIAA COc1ccccc1/C=C/C=c1\sc2nc(-c3ccc(OCC(C)C)cc3)nn2c1=O 2986533 XFFZCPARJZNFTL-XNRSFFRDSA-N 433.533 4.074 0 50 IIAA O=C(N[C@H](c1ccncc1)c1ccc(Cl)cc1)c1cn(CCCc2ccccc2)nn1 11937433 XSPYILQHICMLBM-QHCPKHFHSA-N 431.927 4.479 0 50 IIAA COc1ccccc1/C=C/CN1CCC2(CC1)C[C@H]2C(=O)NCCc1ccccc1OC 12040991 YOZSDIKRXKXMQK-KXOMFBTKSA-N 434.580 4.178 0 50 IIAA COc1ccc(C(=O)N2CCC[C@H](c3ncncc3-c3ccccc3Cl)C2)c(OC)n1 12129546 OLCJWPHZLMAYCF-HNNXBMFYSA-N 438.915 4.229 0 50 IIAA COCc1nc2cc(C(F)(F)F)ccc2n1C1CCN(C(=O)C(=O)c2ccccc2)CC1 12242293 SIMMAFONPHOYQC-UHFFFAOYSA-N 445.441 4.248 0 50 IIAA CO[C@H](c1ccccc1)c1nnc(CCC(=O)N2CCC(Oc3cccc(C)c3)CC2)o1 12595678 VAOCMKAAMKTEOD-XMMPIXPASA-N 435.524 4.116 0 50 IIAA C[C@@H](CCc1c[nH]c2ccccc12)N1CCC2(CC1)C(=O)N(Cc1ccccc1)C(=O)N2C 14732736 SJNLGDHEPPCLFD-FQEVSTJZSA-N 444.579 4.418 0 50 IIAA COCCn1c(C(=O)OC)c(NC(=O)CC(C)C)c2cc(NCc3ccsc3)cnc21 14744750 JJJPKBCRIBJOGP-UHFFFAOYSA-N 444.557 4.128 0 50 IIAA C[C@@H]1CCCN(Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)N2CCCC2)C1 14969726 HIHWBVSTWFUZIB-LJQANCHMSA-N 436.552 4.315 0 50 IIAA COc1ccc(CN(Cc2cc3c(OC)ccc(OC)c3nc2N(C)C)C(=O)C2CC2)cc1 14993123 QIMRZNKUEVSNHX-UHFFFAOYSA-N 449.551 4.265 0 50 IIAA O=C1CCN(Cc2cccn2-c2cccnc2)CCN1Cc1ccccc1C(F)(F)F 20598829 JUIXFAUSDIJGAA-UHFFFAOYSA-N 428.458 4.126 0 50 IIAA Cc1cc(C(=O)NC[C@H](C)Oc2ccc(CN3CCC(c4ccccc4)CC3)cc2)n(C)n1 20861718 MVBNFDNZFMYOOV-NRFANRHFSA-N 446.595 4.305 0 50 IIAA CCc1ccc(CN(C)Cc2cnc(S(=O)(=O)CC3CCCCC3)n2CCOC)cc1 55153912 OJHGTUYYDINRHO-UHFFFAOYSA-N 447.645 4.078 0 50 IIAA O=C(N[C@H]1CCCN(c2cc(-c3ccc(F)cc3)n[nH]2)C1)c1ccccc1Br 169775330 GYDGIYLCJABCCK-INIZCTEOSA-N 443.320 4.377 0 50 IIAA O=C(O)CC[C@@H]1CCCCN1C(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1 237928067 UOIGGNRGLZKAOA-RXVVDRJESA-N 442.943 4.447 0 50 IIAA CCN(CC)CCN(C(=O)C[C@H]1OCCc2ccccc21)c1ccc(Br)cn1 328600153 WCBRJMAQKMMJRJ-HXUWFJFHSA-N 446.389 4.223 0 50 IIAA Cc1ccc(N2C[C@H](C(=O)Nc3nnc(SCc4cccs4)s3)CC2=O)cc1F 844332685 WHUHXDKYASIRSG-GFCCVEGCSA-N 448.570 4.331 0 50 IIAA O=C(c1n[nH]cc1Cl)N1CCCCN2CCCC[C@H]2CCc2cccc(c2)OCC1 1857702472 CJNNWLBMUYLLLL-IBGZPJMESA-N 430.980 4.165 0 50 IIAA CCc1nc(COc2ccc(C(=O)Nc3ccc(C)cc3-c3n[nH]c(C4CC4)n3)cc2)no1 1875258761 FIRGMTMALXBLPC-UHFFFAOYSA-N 444.495 4.434 0 50 IIAA O=C(O)c1ccc(C(=O)N[C@@H]2CCN(c3ccccc3OC(F)F)C2)c(C(F)(F)F)c1 2325828071 YAKIODPXJNILTK-GFCCVEGCSA-N 444.356 4.014 0 50 IIAA Cc1nn(CC2CC2)c(C)c1S(=O)(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CCC2 2325841510 XUIRFPMFKIELSR-UHFFFAOYSA-N 445.976 4.039 0 50 IIAA CCOC(=O)c1ccc(COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1 1121630 USZGAFHJERORGU-UHFFFAOYSA-N 429.428 4.021 0 50 IIAA CN1c2ccccc2[C@H](NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O 1542594 JICJBGPOMZQUBB-NRFANRHFSA-N 436.961 4.193 0 50 IIAA biogenic,world Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCc3ccccn3)ccc2Cl)c1 6023514 ZUEYTAMDDUFKEF-UHFFFAOYSA-N 429.929 4.083 0 50 IIAA CC1CCN(c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccc(Cl)cc23)CC1 8604440 HTRAGHMSOBDJOB-UHFFFAOYSA-N 441.944 4.000 0 50 IIAA O=S(=O)(NCc1nc(NCCCc2ccccc2)c2ccccc2n1)c1ccccc1 12278627 YVZUAKBHZKNQEX-UHFFFAOYSA-N 432.549 4.153 0 50 IIAA COc1cc(-c2cccc(Cl)c2)cc2c1OCCN(C(=O)Cn1nc(C)cc1C)C2 12282976 GIYAVPGYOGYYFZ-UHFFFAOYSA-N 425.916 4.250 0 50 IIAA Cc1oc(-c2cccs2)nc1CN1CCC[C@@H](CNC(=O)c2ccc3c(c2)OCO3)C1 12297556 YBGLOZQKOAYDAX-INIZCTEOSA-N 439.537 4.082 0 50 IIAA Cc1cccc(NC[C@H](O)COc2ccc(OC[C@H](O)CNc3cccc(C)c3)cc2)c1 13563671 BJNITXOIVZEKEY-PSWAGMNNSA-N 436.552 4.007 0 50 IIAA Cc1occc1C(=O)N1CCC(Oc2ccc(C(=O)NCCc3ccccc3)cc2)CC1 15062756 BEWFQWGKVGYKBC-UHFFFAOYSA-N 432.520 4.244 0 50 IIAA CCOc1cc(/C=C2\SC(=N)NC2=O)cc(Cl)c1OCCOc1ccc(OC)cc1 15800198 NDODFZYTMJDRQG-PDGQHHTCSA-N 448.928 4.344 0 50 IIAA O=C(CC[C@@H]1CCCN(CCCc2ccccc2)C1)N1CCN(Cc2ccccc2)CC1 20450821 GYOBSGHUCWVBFJ-MHZLTWQESA-N 433.640 4.456 0 50 IIAA Cn1nc(C(=O)N[C@@H]2CCCc3ccccc32)cc1C(=O)N[C@H]1CCCc2ccccc21 20616818 CIVIYJQAGKQWLB-YADHBBJMSA-N 428.536 4.035 0 50 IIAA O=c1c2cnc3nc(C4CCCCC4)nn3c2ccn1-c1ccc(OC(F)(F)F)cc1 71385074 ASQLTGIRUINODZ-UHFFFAOYSA-N 429.402 4.375 0 50 IIAA O=c1c2ccccc2ncn1C[C@H]1CC[C@H](C(=O)NCCc2c[nH]c3ccccc23)CC1 252461219 LKIQFTDIFMWUSP-WGSAOQKQSA-N 428.536 4.043 0 50 IIAA O=C(NCc1ccccc1CN1CCC(O)CC1)N(C1CC1)[C@@H]1CCCc2ccccc21 431692433 PGVZXJCZSIJBPW-AREMUKBSSA-N 433.596 4.395 0 50 IIAA Cc1nc(-c2ccccc2Br)sc1[C@@H](C)NC(=O)c1cnn2ncccc12 1355829825 BGNSKODYIICGMN-LLVKDONJSA-N 442.342 4.415 0 50 IIAA O=C(c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)N1CCNC(=O)C12CCCC2 1506426306 FYCJWTIKKXWVEP-UHFFFAOYSA-N 434.927 4.078 0 50 IIAA COc1ccc2[nH]c(=O)c(-c3nc(-c4ccccc4)c(-c4oc(C)cc(=O)c4O)[nH]3)cc2c1 1848442765 IOAMTWFPHMNWBK-UHFFFAOYSA-N 441.443 4.228 0 50 IIAA CC(C)[C@H]1N(C(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)CC12CC=CC2 1875333578 CCIXSWVMSCEYMC-OAQYLSRUSA-N 435.549 4.064 0 50 IIAA O=C(Nc1cccc(Cn2cccnc2=O)c1)Nc1cccc(NC(=O)c2ccccc2)c1 2325704588 XDYKUAFUMMWENO-UHFFFAOYSA-N 439.475 4.188 0 50 IIAA CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3 627927 YGNLCSZRCIQTFD-INIZCTEOSA-N 433.888 4.240 0 50 IIAA COc1cc(NC(=O)c2ccc(NC(C)=O)cc2)c(OC)cc1NC(=O)c1ccccc1 1139580 AWZMTVWRFQNKLK-UHFFFAOYSA-N 433.464 4.167 0 50 IIAA O=C(COc1ccc(Cl)cc1Cl)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)F 1151815 FBMOOLISQKCJFD-KRWDZBQOSA-N 433.213 4.260 0 50 IIAA O=C(C[C@H]1C(=O)N(c2ccccc2)C(=S)N1Cc1ccc(F)cc1)Nc1ccccc1 1185120 WPEVKVSUPYIDLL-NRFANRHFSA-N 433.508 4.357 0 50 IIAA O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](CCc3ccccc3)N2C(=O)CN1Cc1ccco1 2148630 PTDDFBWIBIEQFY-RPWUZVMVSA-N 439.515 4.231 0 50 IIAA biogenic Cc1ccn([C@@H](C)c2nnc(S)n2-c2cnn(Cc3ccc(Cl)cc3Cl)c2)n1 2808495 DSIBRURPFIBVMN-LBPRGKRZSA-N 434.356 4.222 0 50 IIAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)o2)sc2c1CC[C@@H](C)C2 2809473 ZVYGNAWPFLYYSG-LLVKDONJSA-N 447.538 4.423 0 50 IIAA Cc1ccc(C[C@]2(CCC(=O)N3CCC(Oc4ccc(F)cc4)CC3)CCC(=O)N2)cc1 11869742 FXNWEPYYKQKSME-AREMUKBSSA-N 438.543 4.176 0 50 IIAA O=C(NC[C@@H]1CCC2(CCN(C(=O)/C(F)=C/c3ccccc3)CC2)O1)C1CCCCC1 12050934 VAXOWCSMHQAPJO-LEHARJQJSA-N 428.548 4.234 0 50 IIAA O=C(Nc1ccnn1C1CCN(Cc2ccccc2Cl)CC1)c1ccc2c(c1)OCO2 12386413 ZQRRPWLRRGPITB-UHFFFAOYSA-N 438.915 4.355 0 50 IIAA O=C1C[C@@H](N2CCN(c3ccc(F)cc3)CC2)C(=O)N1c1ccc(Oc2ccccc2)cc1 18276245 GATDPXWYIHEDFA-XMMPIXPASA-N 445.494 4.072 0 50 IIAA COc1ccc(CCN(C)[C@H]2CCCN(Cc3cccc(-n4cccn4)c3)C2)cc1OC 20539735 JYJCTDYTVQJMOJ-DEOSSOPVSA-N 434.584 4.028 0 50 IIAA COc1ccccc1N1CCN([C@@H]2CCCN(C(=O)CCc3cc(C)cc(C)c3)C2)CC1 59300021 DVXQWOPSMWOMHZ-XMMPIXPASA-N 435.612 4.058 0 50 IIAA Cc1ccc(Cl)cc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 102642991 KILRLDGJRMFIAY-BXLRBYEISA-N 436.939 4.229 0 50 IIAA Cc1cccc(-c2nnnn2[C@@H]2C[C@H]2C)c1NC(=O)N1C[C@H](C)O[C@H](c2ccsc2)C1 225680208 AVODFLPFVAJUFO-OHQAAIJDSA-N 438.557 4.285 0 50 IIAA COc1ccc(N2C(=O)[C@H]3[C@@H](c4cccs4)N(c4ccc(Cl)cc4)O[C@H]3C2=O)cc1 229968897 VOOMCSJTSLNGRL-XUVXKRRUSA-N 440.908 4.461 0 50 IIAA C[C@@H]1CC[C@H](O)[C@@H]([C@@H]2CCCCN2Cc2csc(-c3ccc(S(C)(=O)=O)cc3)n2)C1 252489388 JPUUZIVPOXBCIV-XXMUNEJQSA-N 448.654 4.365 0 50 IIAA CC(C)c1ccc(N2C(=O)N[C@H](CC(=O)N[C@@H]3CCCc4c3[nH]c3ccccc43)C2=O)cc1 409414292 KEVNEHMMUMZQQG-FGZHOGPDSA-N 444.535 4.300 0 50 IIAA O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CC[C@@]4(C3)OCc3ccccc34)ccc21 770037057 HIDHZGHWQQDISL-SQHAQQRYSA-N 425.484 4.412 0 50 IIAA CN(C)Cc1ccc(C(=O)N2CCC[C@@]3(CCc4cnc(-c5ccccc5)nc43)C2)cc1 1704338943 LNNOZOPFQTVEIX-HHHXNRCGSA-N 426.564 4.325 0 50 IIAA 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 1772492761 CCMIOPBUEZFEFX-JYXBSWMFSA-N 444.568 4.354 0 50 IIAA COc1cccc(NC(=O)CN(C)CC(=O)N2c3ccccc3CCc3ccccc32)c1 2325748859 AYJUKVPVBGBTTI-UHFFFAOYSA-N 429.520 4.029 0 50 IIAA C[C@H](C(=O)Nc1nc(-c2ccc(F)cc2)cs1)N1CCO[C@]2(CCc3ccccc32)C1 2325829701 QBKXVZQOZTUMBZ-VOIUYBSRSA-N 437.540 4.450 0 50 IIAA CCN(CC)C(=O)c1sc(NC(=O)c2cccc(OC)c2)c(C(=O)OC(C)C)c1C 879563 KUQRBOKEPJJPSS-UHFFFAOYSA-N 432.542 4.365 0 50 IIAA Cc1ccc(CN(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 1012536 KDMNNXPSGOTFTI-UHFFFAOYSA-N 428.941 4.478 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)c2ccccc2C)cc1 1149765 JZMNYSYJZBPRQK-UHFFFAOYSA-N 430.476 4.416 0 50 IIAA Cc1nn(C)cc1-c1cc(C(F)(F)F)n2ncc(C(=O)N3c4ccccc4C[C@H]3C)c2n1 2778732 FOFQLVITZGGYFG-GFCCVEGCSA-N 440.429 4.048 0 50 IIAA Cc1ccc(CN(CC(=O)N[C@H](C)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 2991684 FCFJVODIGRUSKS-OAQYLSRUSA-N 436.577 4.372 0 50 IIAA C[C@H](O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 8497986 GXPFQRBXPWMUDN-JIURYPLNSA-N 429.903 4.272 0 50 IIAA CCN(CC)C(=O)[C@H]1CCCN(Cc2nc(-c3ccc(OC)c(C)c3OC)oc2C)C1 12587387 SDSURDCXCJAGMA-SFHVURJKSA-N 429.561 4.056 0 50 IIAA CCNC(=O)[C@@H]1C[C@H](NCc2cccc(C(F)(F)F)c2)CN1Cc1cccc(Cl)c1 32529771 GQCSDBWBGZRIND-PMACEKPBSA-N 439.909 4.228 0 50 IIAA COC(=O)c1ccccc1-c1ccccc1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 170614867 NMJGVCFQEDXVME-UHFFFAOYSA-N 441.487 4.190 0 50 IIAA CC(C)(C)OC(=O)NCCC[C@H](NC(=O)c1cc(-n2cccn2)ccn1)c1ccccc1 253428236 ILVHJACVMHZJET-FQEVSTJZSA-N 435.528 4.043 0 50 IIAA CN(C)c1ccc(-c2cncc(C(=O)N3CCC(c4ncc5n4CCCC5)CC3)c2)cc1 447682063 VDSBOLQPWYNHFX-UHFFFAOYSA-N 429.568 4.367 0 50 IIAA C[C@H](NC(=O)N1CCC(Oc2ccc(F)cc2F)CC1)c1ccc(Br)cn1 475237720 YISLEGVFVRLBMR-LBPRGKRZSA-N 440.288 4.436 0 50 IIAA CCOc1ccc(-n2ncc(C(=O)Nc3cc(Cl)cc(C(F)(F)F)c3)c2C)nn1 478688758 XHPYXPAXPDZIIH-UHFFFAOYSA-N 425.798 4.294 0 50 IIAA O=C(c1ccc(F)cc1)N1C[C@@H]2[C@H](CCN2c2nc(C(F)(F)F)nc3ccccc23)C1 1775988533 SHFHFTZOZJDYMK-RDTXWAMCSA-N 430.405 4.139 0 50 IIAA CC1(C)[C@H](NC(=O)c2c(Cl)cccc2Oc2ccc(F)c(Cl)c2)CS1(=O)=O 1875308136 ZVURBCHLFPRXCF-OAHLLOKOSA-N 432.300 4.230 0 50 IIAA COc1ccc(C)cc1-n1cc(C(=O)Nc2cc(C)ccc2-n2cc(C)cn2)ccc1=O 2325702985 TZSZEWUWYMRBBF-UHFFFAOYSA-N 428.492 4.209 0 50 IIAA Cn1ccc(CNc2ccc(C(=O)NCC(c3ccccc3)c3ccccc3)c(O)c2)n1 2325748049 KWYBATGVMBVGMV-UHFFFAOYSA-N 426.520 4.300 0 50 IIAA O=C(N[C@@H](CO)c1ccccc1)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325818311 VJSPDRMGIIZVKL-SANMLTNESA-N 449.514 4.005 0 50 IIAA O=C(Nc1cc(Cl)cc(Cl)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 723474 GSDUZVVKIQFVTB-INIZCTEOSA-N 433.744 4.439 0 50 IIAA Cc1ccc(N([C@H](C)C(=O)Nc2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1 1058358 CPWXVSNAFBDJFG-LJQANCHMSA-N 438.549 4.367 0 50 IIAA O=C(CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)N1CCCCC1 1112609 IYTQBBQOTWBHBS-UHFFFAOYSA-N 437.546 4.202 0 50 IIAA CCc1ccc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1 1138481 OYOJNCVHQJKGRQ-UHFFFAOYSA-N 434.867 4.326 0 50 IIAA COC(=O)c1ccccc1NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 1216740 GMIASQIRYLLEBW-UHFFFAOYSA-N 430.342 4.047 0 50 IIAA CC(C)COc1ccc(-c2nc3s/c(=C/C4=Cc5ccccc5O[C@@H]4C)c(=O)n3n2)cc1 2533595 QRNJNWMARROPQP-QLPFJNHISA-N 445.544 4.217 0 50 IIAA CCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1C(=O)O)C(Cl)(Cl)Cl 3878012 IBQKHERNPBTPLK-AWEZNQCLSA-N 440.780 4.064 0 50 IIAA CCC[C@H](C)NC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O 4808099 WFAKLXFZZOEBIM-QZGUCNERSA-N 432.630 4.225 0 50 IIAA Cc1nn(-c2ccc(N3CCCC3)nn2)c(C)c1CCC(=O)Nc1ccc(F)c(Cl)c1 8605548 UJVGNGNYMXEREH-UHFFFAOYSA-N 442.926 4.243 0 50 IIAA Cc1cc(C)c(C(=O)N(CC2CCN(C3Cc4ccccc4C3)CC2)C[C@@H]2CCCO2)o1 12026362 DFWLBCJPMBIWPI-VWLOTQADSA-N 436.596 4.397 0 50 IIAA O=C(NCCN1Cc2ccccc2O[C@H](c2ccsc2)C1)c1cc(=O)c2ccccc2o1 12078757 LXMKMSLPAAKYKL-DEOSSOPVSA-N 446.528 4.220 0 50 IIAA O=C(CCc1ccc2c(c1)OCO2)N1CCC(c2[nH]ncc2CCc2ccccc2)CC1 12244742 DQMWGXFBKXGHCY-UHFFFAOYSA-N 431.536 4.262 0 50 IIAA O=C(c1nn(Cc2ccccc2)c2c1CN(CCCc1ccccc1)CC2)N1CCCC1 14541902 BQNMCXUXJOZMAS-UHFFFAOYSA-N 428.580 4.158 0 50 IIAA CCCN1CCC(N2CCC[C@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)CC1 19223722 FAMIDDLPGCYQGT-QHCPKHFHSA-N 438.582 4.166 0 50 IIAA COc1ccc(OC)c(CN(C)[C@H](c2ccccc2)c2nnnn2-c2ccccc2C)c1 22077877 XVGGJKGWPMWBEW-XMMPIXPASA-N 429.524 4.209 0 50 IIAA COCCn1ccc2c(OCC(=O)Nc3cccc(-c4nc(C(C)C)n[nH]4)c3)cccc21 263587443 GYIXJVBKSXBQSP-UHFFFAOYSA-N 433.512 4.214 0 50 IIAA O=C(Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)N[C@H]1CCNC12CCC2 2325850187 OPHCOCDELIMPEF-SFHVURJKSA-N 432.446 4.364 0 50 IIAA CCOC(=O)c1ccccc1NC(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O 941068 ZHFVLXXINALMEI-INIZCTEOSA-N 438.427 4.324 0 50 IIAA CCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(Br)c(Cl)c3)CC2=O)cc1 1072483 GAVZTZRKYSIVSM-LBPRGKRZSA-N 437.721 4.493 0 50 IIAA COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2C)cc(Cl)c1OC 1127003 KKJOTICSXVSJOA-GOSISDBHSA-N 431.945 4.097 0 50 IIAA CCOc1cc(CO)cc(Br)c1OCC(=O)Nc1ccc(C)c(Cl)c1 2853892 GSNUWGUKEHSSTB-UHFFFAOYSA-N 428.710 4.319 0 50 IIAA COc1cc(C)ccc1OCCOCCOc1ccc(I)cc1 2991432 HAZAVYFLYXIJCM-UHFFFAOYSA-N 428.266 4.083 0 50 IIAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1 8606286 CWYQKPUYQZPQIU-QHCPKHFHSA-N 446.507 4.129 0 50 IIAA COc1ccc(OC)c(CN2CCOc3ccc([C@](C)(O)COc4ccccc4)cc3C2)c1 12135618 ARDKLIDOZVZLSR-HHHXNRCGSA-N 449.547 4.385 0 50 IIAA COc1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccc(C)cc2)cc1OCC1(C)COC1 12244023 OPDXLLRSIIFWAM-JOCHJYFZSA-N 439.552 4.240 0 50 IIAA O=C(NCc1ccccc1Cl)c1ccc(CN2CCC(c3ccccc3)CC2)[nH]c1=O 12278951 UGQBYCRREHZIMC-UHFFFAOYSA-N 435.955 4.338 0 50 IIAA COc1ccc(C(=O)N2CCC[C@H](CCC(=O)NCc3ccccc3Cl)C2)cc1F 12429330 CRGGGWNMAVHGST-MRXNPFEDSA-N 432.923 4.437 0 50 IIAA CCOC(=O)[C@]1(Cc2ccccc2C)CCCN(C(=O)Nc2cc(OC)ccc2OC)C1 12588977 LMRVKZIPHYGVQE-VWLOTQADSA-N 440.540 4.432 0 50 IIAA CC(C)n1cc(C(=O)NCC2CCCCC2)c(=O)c(C(=O)N(C)Cc2cccs2)c1 14988908 YVZFJCPKSJVDAW-UHFFFAOYSA-N 429.586 4.073 0 50 IIAA C[C@H](CNC(=O)c1cnsn1)Oc1ccc(CN2CCC(c3ccccc3)CC2)cc1 15006370 XYLHVJAVGADXMB-GOSISDBHSA-N 436.581 4.115 0 50 IIAA Cc1nnsc1C(=O)N1CCC(C(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2)CC1 15070344 VXOXUWKNXBYZBH-UHFFFAOYSA-N 445.548 4.486 0 50 IIAA O=C(CSc1nc(-c2ccc(Cl)cc2Cl)n[nH]1)N1CCN(c2ccccc2)CC1 16489018 SBYHXSNFCNQDFL-UHFFFAOYSA-N 448.379 4.219 0 50 IIAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccn(C)n3)nc21 20603882 BHGCJPHPEYNDKW-UHFFFAOYSA-N 447.442 4.261 0 50 IIAA CCNC(=O)[C@@H]1C[C@H](NCc2cccc(OCc3ccccc3)c2)CN1Cc1ccccc1 23362624 ZLEKGXYQPKLKEI-BDYUSTAISA-N 443.591 4.134 0 50 IIAA O=C(NCc1ccc(F)cc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)[C@H]2C1 40895711 SFRQIPRTNYHJHP-HSZRJFAPSA-N 445.494 4.116 0 50 IIAA in-vitro 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 169687366 UCJWPLQWDAAVMD-JOCBIADPSA-N 443.521 4.025 0 50 IIAA O=C(Nc1ccccc1Cc1cccnc1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 170597722 SQIMVKJOJLITII-UHFFFAOYSA-N 437.455 4.314 0 50 IIAA O=C(NC1CCCCC1)c1c(NC(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)O)sc2c1CCC2 225765469 QXRPMRAPSOBWHP-KODHJQJWSA-N 442.581 4.151 0 50 IIAA Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 239173910 OXBCHTXREAWVPR-DSIZOQBWSA-N 434.323 4.316 0 50 IIAA CCc1c(C)sc(NC(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)O)c1C(=O)NC1CCCC1 239433159 XHKGMHADQPRWBR-DFEHZGFQSA-N 430.570 4.143 0 50 IIAA C[C@H]([C@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1S[C@H]1CCOC1=O 242302408 YSKCRWSECHRDRE-TVEAVKIZSA-N 431.533 4.401 0 50 IIAA C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)N[C@H](CC(N)=O)c1cccc(Cl)c1 431683855 CQKFBKPWRGAYQV-SJKOYZFVSA-N 427.854 4.206 0 50 IIAA Cc1cc(-c2ccc(C)c(S(=O)(=O)N3CCC([C@@H](O)c4cccs4)CC3)c2)on1 952966611 XJJVVWRMRKNJAW-OAQYLSRUSA-N 432.567 4.154 0 50 IIAA O=C(Nc1ccc(Oc2cnccn2)cc1)c1cnc(OC2CCOCC2)c(Cl)c1 1354411361 ZBRFBUOUGIVPHI-UHFFFAOYSA-N 426.860 4.127 0 50 IIAA Cn1c(C(=O)NC[C@@H](CN2Cc3ccccc3C2=O)c2ccccc2)cc2cc(F)ccc21 1775972393 YZCXVKKYLWQXHJ-NRFANRHFSA-N 441.506 4.487 0 50 IIAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@@H](C4OCCO4)C3)c12 1875391497 FSGRSPWTMOZADI-CQSZACIVSA-N 447.413 4.052 0 50 IIAA COc1cc2c(cc1OC)C1(CCN(C(=O)N[C@H](C)c3ccc(F)cc3)CC1)OCC2 2356163057 VNCUDMACSCWWMZ-MRXNPFEDSA-N 428.504 4.178 0 50 IIAA CCOC(=O)c1cccc(NC2=C(Cl)C(=O)N(c3ccc(Br)cc3)C2=O)c1 946319 PARFNSAEHXYONA-UHFFFAOYSA-N 449.688 4.062 0 50 IIAA CCOC(=O)c1ccc(N2C(=N)S/C(=C\c3c[nH]nc3-c3ccc(F)cc3)C2=O)cc1 970272 OPYNIIDCDZEABY-DGOGAKRRSA-N 436.468 4.448 0 50 IIAA O=C(CSC(=S)N1CCCC1)c1cc(Br)cc(Br)c1O 1054987 YHASDVHEIVBFTJ-UHFFFAOYSA-N 439.194 4.214 0 50 IIAA CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nnc1-c1ccncc1 1146128 WQSXNVXTTFAORW-UHFFFAOYSA-N 432.347 4.162 0 50 IIAA CSc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(Cl)cc2)cc1 9472385 TZDBEOMQHZLIMI-MPGHIAIKSA-N 444.862 4.166 0 50 IIAA C[C@H]1CN(CCC(=O)N[C@@H](c2ccccn2)C(F)(F)F)Cc2cc(Cl)ccc2O1 12152534 WTQODOYCKGEZHN-DJJJIMSYSA-N 427.854 4.128 0 50 IIAA CCOC(=O)C[C@H](NS(=O)(=O)c1cc(Cl)ccc1OCC)c1ccc(C)cc1 12412246 FVZZPFOWKUJYKC-KRWDZBQOSA-N 425.934 4.020 0 50 IIAA CCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(-c3ccccc3)n2)nc1C 13839405 JGNQCIYRWUFMSS-UHFFFAOYSA-N 428.539 4.124 0 50 IIAA O=C(CC[C@@H]1CCCN(Cc2cccc(Cl)c2)C1)N1CCN(c2ccccn2)CC1 23153489 YZIBXSJUVCBMND-FQEVSTJZSA-N 426.992 4.076 0 50 IIAA O=C(NC1CCCCCCC1)C1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1 61719321 LNPUUFWISURYRV-UHFFFAOYSA-N 432.572 4.237 0 50 IIAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 137710731 OJWSVBCPLATMAB-BHDDXSALSA-N 434.879 4.400 0 50 IIAA Cc1ccc(C)c(-c2cc3c(=O)n(CCNC(=O)c4c(F)cccc4Cl)ccn3n2)c1 169775779 YLNGYMRMFKXGLZ-UHFFFAOYSA-N 438.890 4.002 0 50 IIAA CC[C@@H](C)ON1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 216088552 CZXJFLFCDWFFTH-FMWRNSDESA-N 441.953 4.163 0 50 IIAA CCCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccncc4)N(c4ccccc4)O[C@H]3C2=O)cc1 229987688 IOKLKWPWAMGOPM-RBZQAINGSA-N 443.503 4.312 0 50 IIAA C[C@@H]1CCCN(CCCCNC(=O)NCc2ccc(C(=O)N3CCCC[C@H]3C)cc2)C1 252452609 QYCFUCZZNWMFKY-NHCUHLMSSA-N 428.621 4.013 0 50 IIAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@H]1C[C@H]([C@]1(O)C(=O)Nc3ccccc31)C2=O 253508262 ANRFRODGBYZULY-PLXWELMSSA-N 437.580 4.025 0 50 IIAA C[C@H](NC(=O)[C@@H]1CC(Cc2ccc3c(c2)OCO3)=NO1)c1cnc(-c2ccccc2)s1 299787339 WDDYKMLTAUGJGY-XOBRGWDASA-N 435.505 4.104 0 50 IIAA CC(=O)Nc1cccc2c1ccn2CC(=O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21 409414212 IKBQBFFWOBRDLO-DWBNTRNDSA-N 446.595 4.021 0 50 IIAA biogenic O=C(Nc1ccn(-c2cccc(C(F)(F)F)c2)n1)[C@@H]1CCCCN1Cc1cccnc1 1325199631 GECWWPFEFSZQIB-IBGZPJMESA-N 429.446 4.279 0 50 IIAA Cc1oc(-c2ccccc2Cl)cc1C(=O)N1CC[C@H]2[C@@H]1CC(=O)N2Cc1cscn1 1857707232 JLUXQLUZWNWYLR-OALUTQOASA-N 441.940 4.381 0 50 IIAA C[C@@H]1CN(Cc2ccccn2)CC[C@H]1NC(=O)c1ccc2c(c1)ncn2Cc1ccccc1 2325732147 LEBQYJZPRHUHMA-HYBUGGRVSA-N 439.563 4.120 0 50 IIAA CC(C)[C@@H]1C[C@H](CC(=O)N=[S@](C)(=O)C2CCN(C(=O)CCCC3CC3)CC2)CCO1 2332238815 MUXOIWHIWZQOAE-YUUISVQDSA-N 440.650 4.023 0 50 IIAA O=C(NN1C(=O)c2ccccc2N[C@H]1c1cccc(O)c1)c1ccc(Br)cc1 1070696 QGLWOTAFDMAYHM-LJQANCHMSA-N 438.281 4.066 0 50 IIAA C[C@@H](NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 2899351 OKFJERZIIIDPEM-GOSISDBHSA-N 442.968 4.408 0 50 IIAA O=C(NC1CCCC1)c1ccc(CN(c2ccccn2)S(=O)(=O)c2ccccc2)cc1 6120562 HOZSSBKBBJCNJH-UHFFFAOYSA-N 435.549 4.150 0 50 IIAA CC(C)Oc1cccc(C(=O)[C@@H]2CCCN(Cc3ccc(Sc4nncn4C)o3)C2)c1 12441325 ZKILJLJMRKYBNJ-GOSISDBHSA-N 440.569 4.441 0 50 IIAA Cc1nn(C)c(C)c1CN(C)C(=O)c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F 13124024 MAZBGIXMIDUEJD-RBUKOAKNSA-N 446.477 4.166 0 50 IIAA O=C(NC1CC1)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccccc1Cl 55153452 SNGPQPXLRGQTCR-JXFKEZNVSA-N 426.973 4.230 0 50 IIAA C[C@@H](CN(Cc1ccccc1)C(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)C(=O)O 237495573 LCRXLONULWHBFE-IBGZPJMESA-N 440.503 4.297 0 50 IIAA O=C(Cc1ccccc1Cl)N1CCN(Cc2nc3ccc(Br)cc3o2)CC1 242304973 YTSJXCNUBOTFRW-UHFFFAOYSA-N 448.748 4.131 0 50 IIAA Cc1cccc(N2CCN(C(=O)c3cc([C@H](C)Cc4ccc5c(c4)OCO5)no3)CC2)c1C 299783317 YZWUHOVGLGVHDY-GOSISDBHSA-N 447.535 4.329 0 50 IIAA COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1Cl 499635303 KYUJICVAWDDCGH-FUHIMQAGSA-N 431.319 4.479 0 50 IIAA CO[C@@H]1C[C@@H](C(=O)Nc2ccc(SC(F)F)cc2)N(C(=O)OCc2ccccc2)C1 1348696774 HSJWZABWMCKRTF-AEFFLSMTSA-N 436.480 4.366 0 50 IIAA CC(C)(O)COc1ccccc1CNC(=O)c1ccc(Nc2ncnc3ccccc23)cc1 1875351153 MOLJTDVYCNYNLO-UHFFFAOYSA-N 442.519 4.453 0 50 IIAA O=C(Nc1c[nH]nc1-c1ccccc1F)c1cc2cc(Br)ccc2c(=O)o1 2325861988 FJRAHBBWBRXZOA-UHFFFAOYSA-N 428.217 4.337 0 50 IIAA Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(C)c1Cl 676893 CEVNKQQOYCRBAO-UHFFFAOYSA-N 436.961 4.149 0 50 IIAA COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1 1166495 WDSJMAFTKRHICF-QHCPKHFHSA-N 446.507 4.127 0 50 IIAA CCn1nc(C)c(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C2CC2)c1C 2778632 YZDMASLCWBZUIS-UHFFFAOYSA-N 434.260 4.014 0 50 IIAA O=C1C[C@H](N2CCN(c3ccc(Cl)cc3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1 19731314 RBBKVGZTVNKVDT-SFHVURJKSA-N 438.742 4.101 0 50 IIAA O=C(C[C@@H]1C(=O)N(Cc2ccccn2)c2nc3ccccc3n21)Nc1ccccc1Cl 20103537 MLKGXNKOCGIHKX-HXUWFJFHSA-N 431.883 4.201 0 50 IIAA O[C@H](COc1ccc(CNC2(c3ccccc3)CC2)cc1)CN1CCc2ccccc2C1 20452199 VNJYXCTXXDWZGL-SANMLTNESA-N 428.576 4.264 0 50 IIAA CN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc3[nH]ccc3c2)[C@H]1c1ccc2c(c1)OCO2 40288493 ZNLSSYXXRSTUGW-DNQXCXABSA-N 439.471 4.446 0 50 IIAA CCSc1nnc2c(n1)O[C@@H](c1c(C)nn(-c3ccccc3)c1O)Nc1ccccc1-2 100498337 ZIERELBXDWINNW-IBGZPJMESA-N 432.509 4.353 0 50 IIAA Cc1cnn(-c2ccc(S(=O)(=O)Nc3cc(-c4ccc(Cl)cc4)ncn3)cc2F)c1 170609111 TXBBMKACBSIXBY-UHFFFAOYSA-N 443.891 4.231 0 50 IIAA C[C@H]([C@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1S[C@@H]1CCOC1=O 242302407 YSKCRWSECHRDRE-LAIHZFQQSA-N 431.533 4.401 0 50 IIAA CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(O)cc4)[C@H]3C2=O)cc1 245327369 OXYHMUFBTGERQS-WXFUMESZSA-N 444.487 4.232 0 50 IIAA CN(C(=O)c1ccc(CNC(=O)c2cccs2)cc1)[C@@H]1CCCN(Cc2ccccc2)C1 470663785 ZHIQEDCUUVXFIC-HSZRJFAPSA-N 447.604 4.415 0 50 IIAA O=C(NC[C@H](NC(=O)c1cncc2sccc12)c1ccc2ccccc2c1)c1cocn1 1875361456 SPHCALQBPWTODG-FQEVSTJZSA-N 442.500 4.339 0 50 IIAA COc1ccc([C@@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)cc1O 683402 XQCRPNDTKVSZMJ-MRXNPFEDSA-N 447.314 4.240 0 50 IIAA CCOc1cccc(NC(=O)C[C@H]2C(=O)N(CC)C(=S)N2Cc2ccccc2Cl)c1 1421186 OKFFZOCFQFYODT-IBGZPJMESA-N 445.972 4.085 0 50 IIAA COCCNC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc2c1CCCC2 2252231 ARLIRWMRYDIEDS-UHFFFAOYSA-N 437.359 4.018 0 50 IIAA O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1 2557137 CBZSVHFNEMONDZ-QHCPKHFHSA-N 445.471 4.112 0 50 IIAA in-vitro CCOc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)NC3CCCCCC3)c2)cc1 3022544 IRFPXDDLSVHQOL-UHFFFAOYSA-N 434.533 4.478 0 50 IIAA COc1ccc(CCN2C[C@@H](C(=O)NC3c4ccccc4-c4ccccc43)CCC2=O)cc1 12716676 HTRDPVGYPNPMAB-FQEVSTJZSA-N 440.543 4.363 0 50 IIAA Cn1c(CN2CCC[C@@H](CCC(=O)NCc3ccc(F)c(F)c3)C2)nc2ccccc21 15073374 FOZYFSRDRWWQFJ-KRWDZBQOSA-N 426.511 4.160 0 50 IIAA COc1ccc(NC(=O)N(Cc2ccc(F)cc2)[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1 100166995 IBILCJUUNKXQRV-QFIPXVFZSA-N 447.466 4.201 0 50 IIAA CCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)N(CC)[C@@H]2CCCCCN2C3=O)c1 169766345 SBDAEXXQWPYCSY-QFIPXVFZSA-N 435.524 4.298 0 50 IIAA Cc1csc(SCc2c(C(=O)N3CC[S@](=O)C[C@@H](C)C3)oc3ccccc23)n1 225461060 IDCWWDYPNSRRKU-OIJAAMDRSA-N 434.608 4.331 0 50 IIAA COc1ccc([C@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C(C)C)c(OC)c1 263585721 LPGFKQBSQDKVBN-HSZRJFAPSA-N 445.519 4.440 0 50 IIAA biogenic CC(C)CC(=O)N1CCC(NC(=O)C(C)(C)c2csc(-c3ccccc3F)n2)CC1 432800493 NSXYMRLPXOBXGG-UHFFFAOYSA-N 431.577 4.380 0 50 IIAA O=C(c1ccc(Oc2ccc(F)cc2F)cc1)N1CCS(=O)(=O)c2ccccc2C1 482252577 LOYFWPYFXOIQAI-UHFFFAOYSA-N 429.444 4.187 0 50 IIAA C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CN2CC[C@H](Oc3ccccc3Cl)C2)C1=O 1875289998 FEEIWSZDNWAVQY-NBGIEHNGSA-N 449.938 4.371 0 50 IIAA O=C(N[C@@H](C(=O)O)c1ccccc1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCC2 1875333416 SXCKTSPSMGNDFN-GOSISDBHSA-N 430.291 4.224 0 50 IIAA NC(=O)c1cc(C(=O)N[C@H](c2ccc3c(c2)CCO3)c2cc(Cl)ccc2Cl)co1 2325735525 FFTMXOQHSNANSC-LJQANCHMSA-N 431.275 4.140 0 50 IIAA CCn1c(SCC(=O)Nc2cc(C)on2)nc2scc(-c3ccc(C)cc3)c2c1=O 947740 DZFVVMKYPAGXIY-UHFFFAOYSA-N 440.550 4.481 0 50 IIAA CC(=O)c1cccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)c1 1115897 JUEZAIZYBVVSOW-UHFFFAOYSA-N 436.533 4.340 0 50 IIAA Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)o1 1122453 QKMCWQWUOGUCDZ-JOCHJYFZSA-N 440.293 4.358 0 50 IIAA Cc1ccc(S(=O)(=O)N(C[C@H](O)CN(CC(C)C)CC(C)C)c2cccc(C)c2)cc1 2204340 ZLGXDOQMZOQKQJ-XMMPIXPASA-N 446.657 4.474 0 50 IIAA COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)n2N)cc1 2522395 FBJIFFACDJFAJW-UHFFFAOYSA-N 447.520 4.191 0 50 IIAA CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3ccccc3Cl)n2)cc1 9271720 BKWXATTZNILTJR-BQYQJAHWSA-N 442.928 4.450 0 50 IIAA COc1ccccc1-c1c(C)nn2c(N3CCN(c4cccc(C)n4)CC3)cc(C)nc12 9429820 KNAQWUZOUIDHHT-UHFFFAOYSA-N 428.540 4.052 0 50 IIAA CCOC(=O)[C@@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2ccc3nccnc3c2)C1 12024088 FIRDFXTUIIVHKZ-XMMPIXPASA-N 437.927 4.311 0 50 IIAA CN(CCc1ccccn1)Cc1ccc(OC[C@@H]2CCCN(C(=O)c3ccco3)C2)cc1 12152690 ITZJUZCGTNHMPX-JOCHJYFZSA-N 433.552 4.280 0 50 IIAA CC(C)CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2ccccc2)C1 14746412 ZCJQVLSGYWDEET-BJKOFHAPSA-N 433.596 4.024 0 50 IIAA O=C(Cc1cccc(F)c1)N1CC[C@H]2[C@H](CCCN2C(=O)c2ccc3ccccc3n2)C1 14978563 ZOGKPKNVJOFMTG-YKSBVNFPSA-N 431.511 4.070 0 50 IIAA CCc1nn2c(nnc3c(=O)n(CCc4ccc(OC)cc4)ccc32)c1-c1ccc(F)cc1 40391654 GLRUDYDVKSSSOH-UHFFFAOYSA-N 443.482 4.059 0 50 IIAA COCCn1cc(CC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@@H]32)c2ccccc21 225417727 VUYZOZQGGDWSIQ-CRZMAGMNSA-N 447.623 4.252 0 50 IIAA CS(=O)(=O)Nc1ccccc1C1=NN(C(=O)c2cccc(Cl)c2)[C@H](c2ccco2)C1 225516097 YACPJNLTQWOMEU-IBGZPJMESA-N 443.912 4.296 0 50 IIAA O=C1C[C@H](N[C@@H](c2cccnc2)c2cc3ccccc3o2)CN1CCOc1ccccc1 498805488 YDHKTQMZTRDIGH-LVXARBLLSA-N 427.504 4.187 0 50 IIAA C[C@]1(c2ccccc2)C[C@H]1NC(=O)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 743084620 RWVNNNPBXLHIAY-ZJSXRUAMSA-N 434.565 4.498 0 50 IIAA O=C(CCCSc1nc2ccccc2[nH]1)NCc1nc(-c2ccc(Cl)cc2)no1 1875258869 FQSBRWOUGSPXQG-UHFFFAOYSA-N 427.917 4.455 0 50 IIAA O=C(C[C@](O)(c1nc2ccccc2o1)C(F)(F)F)N[C@@H](c1ccccc1)[C@H]1CCCO1 1875391779 JCTPJBVVKJBZTG-LMNJBCLMSA-N 434.414 4.004 0 50 IIAA CC[C@@H]1CCO[C@@H]1C(=O)N1C[C@@H](NC(=O)c2occc2CSc2ccccc2)C[C@@H]1C 2325839541 XAKDGFBSFDXYJH-YZIUBNRHSA-N 442.581 4.106 0 50 IIAA COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1ccc2c(O)nc(C)nc2c1 2325851574 CMHUCXNQUNWWFA-UHFFFAOYSA-N 425.448 4.448 0 50 IIAA CCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2)sc2c1C[C@@H](C(C)C)OC2 985786 ZMKPIAINRVCEQF-HNNXBMFYSA-N 432.567 4.149 0 50 IIAA CC(=O)Nc1ccc(S(=O)(=O)NCCSCc2c(Cl)cccc2Cl)cc1 2815271 WSSZGAOWUUSADN-UHFFFAOYSA-N 433.382 4.164 0 50 IIAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)n1 4006236 LYWNFHJMMWOUOL-UHFFFAOYSA-N 440.569 4.049 0 50 IIAA COCCCC1CCN(Cc2cccc(OC[C@@H](O)CN(C)C3CCCCC3)c2)CC1 11817331 YSKGCUZEEDIMFR-VWLOTQADSA-N 432.649 4.329 0 50 IIAA CCOC(=O)[C@@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cn3ccsc3n2)C1 11935791 UGBHAOAPQBJBNI-OAQYLSRUSA-N 431.945 4.077 0 50 IIAA O=C(c1cccc(C(F)(F)F)c1)[C@H]1CCCN(C(=O)CCc2ccc3c(c2)OCO3)C1 14959564 WUKXSBQUXRMIQF-KRWDZBQOSA-N 433.426 4.488 0 50 IIAA CCOc1cc(/C=C2\NC(=O)NC2=O)cc(Cl)c1OCCCOc1cc(C)cc(C)c1 15857134 WWJJSCMSMGSGJP-UNOMPAQXSA-N 444.915 4.384 0 50 IIAA COC(=O)[C@@H]1CCCN1C(=O)c1ccc(-c2ccccc2)nc1N(C)Cc1ccccc1 20117831 ZZJVGXLRXLJZTD-QHCPKHFHSA-N 429.520 4.163 0 50 IIAA O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)N1CCOCC1 22239156 ITIJUXZTANBSHE-FLIBITNWSA-N 438.325 4.174 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c2cc(C)ccc2C)cc1 101670675 FJVITXOKHZOWPF-JAXLGGSGSA-N 426.582 4.112 0 50 IIAA Cc1ccc(NC(=O)[C@@H]2CCCN(C(=O)C3(c4ccccc4Br)CC3)C2)nc1 475255147 SGJXHDAPBPJWPC-MRXNPFEDSA-N 442.357 4.061 0 50 IIAA COc1cccc2c1CCN(C(=O)c1nc(-c3cccs3)n(-c3cccc(F)c3)n1)CC2 487571114 HRYOBWKHHOHZSF-UHFFFAOYSA-N 448.523 4.385 0 50 IIAA COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)Nc1ccc(F)c(C(N)=O)c1 1857527481 VGVVIGLQVJFTFB-UHFFFAOYSA-N 444.466 4.097 0 50 IIAA Cc1ccc2oc(-c3ccc(NC(=O)N[C@@H](CC(F)(F)F)C(=O)O)c(F)c3)nc2c1 1875345497 ZMBHMXHLJGEAIC-AWEZNQCLSA-N 425.338 4.469 0 50 IIAA Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)N[C@H](Cn1ccnc1)C(C)(C)C 2325720616 VSZVZHWXNGIJBZ-JBVUFVISSA-N 429.927 4.414 0 50 IIAA COc1ccc(Br)c2c1[C@@H](NC(=O)c1cnn(C)c1Cc1ccccc1)CC2 2325840615 ITQHJVUBDJLBME-SFHVURJKSA-N 440.341 4.199 0 50 IIAA Cc1cc(Br)cc(C)c1S(=O)(=O)NC(=O)[C@H](C)c1ccc(Cl)cc1 2325841651 CBMNNGAKUBWHHL-GFCCVEGCSA-N 430.751 4.328 0 50 IIAA O=C1c2ccccc2C(=O)N1CN(C(=O)c1ccccc1)c1ccc(Br)cc1 639269 HWBBVBWPAKIVDC-UHFFFAOYSA-N 435.277 4.350 0 50 IIAA CC1=C(C(=O)Nc2cc(C)ccc2C)[C@@H](c2cccc(Br)c2)NC(=S)N1 1142886 IPIQZBOVJUNLBS-GOSISDBHSA-N 430.371 4.497 0 50 IIAA CCOc1cc(/C=C2\N=C(c3cccc(I)c3)OC2=O)ccc1OC 1193614 QSZXORBRUJOSHP-DHDCSXOGSA-N 449.244 4.043 0 50 IIAA CC[C@@H](C)N1CCC2(CC1)C(=O)N(Cc1ccc3ccccc3c1)C(=O)N2CCCOC 14535442 OZUBJLNRFOSBDH-HXUWFJFHSA-N 437.584 4.274 0 50 IIAA O=C(Nc1ccnn1C1CCN(Cc2cc3ccccc3o2)CC1)c1ccc2c(c1)OCO2 14964986 QQNLBYJAZBZLGH-UHFFFAOYSA-N 444.491 4.447 0 50 IIAA COc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)CN1CCN(c2ccccc2F)CC1 169681423 OUGCMQAAKXEPBQ-SFHVURJKSA-N 425.548 4.275 0 50 IIAA COCCn1cc(CC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)c2ccccc21 252516663 VUYZOZQGGDWSIQ-GUAPPOABSA-N 447.623 4.252 0 50 IIAA biogenic C[C@@H](NC(=O)Cn1cnc2c(N)ncnc21)c1ccc(-c2ccc(C(F)(F)F)cc2)s1 482156824 MVJKIBHIYVSKGF-LLVKDONJSA-N 446.458 4.033 0 50 IIAA Cc1cnccc1N1CCN(C(=O)c2ccccc2-c2nc(-c3ccccc3)no2)CC1 828184087 DAJXHRDTMVKKHZ-UHFFFAOYSA-N 425.492 4.069 0 50 IIAA Cc1cc2nc(N3CCN(C(=O)c4c(Cl)cccc4Cl)CC3)c3ccccc3n2n1 917525248 PZIOFVQLLOCMSI-UHFFFAOYSA-N 440.334 4.460 0 50 IIAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OCC(=O)N[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21 2325739217 UPHBTCQDRGASHN-YCEFEEMOSA-N 427.994 4.152 0 50 IIAA CC[C@@H]1CCO[C@@H]1C(=O)N1C[C@@H](NC(=O)c2occc2CSc2ccccc2)C[C@H]1C 2325839538 XAKDGFBSFDXYJH-JXOCDABTSA-N 442.581 4.106 0 50 IIAA COc1cccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)c1 972257 ZYQPWYUZDHGNIG-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA O=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCCc2ccccc21 1063615 INSKMBIFNOPTGQ-UHFFFAOYSA-N 432.545 4.027 0 50 IIAA O=C(CCc1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@@]1(O)C(F)(F)F 1212419 DAWVMUXZPNVSND-GOSISDBHSA-N 441.247 4.269 0 50 IIAA CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(Br)cc2)N2C(=O)CCSC2=N1 2486143 LFHYSYJSKNOHFR-KRWDZBQOSA-N 437.359 4.299 0 50 IIAA CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2Cl)CC1 2879712 UBRQHGWZUWQQSM-UHFFFAOYSA-N 440.725 4.006 0 50 IIAA CCOc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2ccc(F)cc2)cc1 2885158 ZGPSHROXENJARP-UHFFFAOYSA-N 448.560 4.259 0 50 IIAA CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3cccc(F)c3)c(OC)c2)C1=O 6491932 BPHONGNNLMPDLF-YBFXNURJSA-N 445.468 4.013 0 50 IIAA Cc1cc2nc(N3CCC(N4CCC(Oc5cccnc5)CC4)CC3)nc(C)c2cc1C 11790747 NMRXNBAUZUCDFD-UHFFFAOYSA-N 431.584 4.462 0 50 IIAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)[C@@H]1CCCN(C(=O)c2cnsn2)C1 11878602 JCWCDBLHDYETEQ-QGZVFWFLSA-N 431.521 4.177 0 50 IIAA O=C(Nc1nc2c(s1)C(=O)C[C@H](C(=O)N1CC=C(c3ccccc3)CC1)C2)c1ccco1 12190877 UYODOQZISFFDIA-QGZVFWFLSA-N 447.516 4.049 0 50 IIAA COc1cc(CN(C(=O)c2cccnc2)C2CCCC2)cc(OC)c1OC[C@@H]1CCCO1 12218618 BBAGSMVEBMXLHY-NRFANRHFSA-N 440.540 4.242 0 50 IIAA CN(C)c1nc2cc3c(cc2cc1CN(C[C@H]1CCCO1)C(=O)CC1CCCC1)OCO3 14977412 CYACUVLHPKPLEU-HXUWFJFHSA-N 439.556 4.117 0 50 IIAA CCOc1ccc2oc(=O)cc(CN3CCN(Cc4ccc(F)cc4Cl)CC3)c2c1 22752841 RWGICQVVLVXCMT-UHFFFAOYSA-N 430.907 4.302 0 50 IIAA biogenic,in-vitro Cc1ccc(C)c([C@H](O)Cn2ccn3nc(-c4cccc(Br)c4)cc3c2=O)c1 169758088 NOLHIQOIDXVHMW-OAQYLSRUSA-N 438.325 4.276 0 50 IIAA Cc1ccc(-n2cnnc2S[C@@H](C(N)=O)c2ccc(Br)cc2F)c(C)c1 170638466 VSGGYWZLYFMGLW-MRXNPFEDSA-N 435.322 4.104 0 50 IIAA Cc1cccc(C)c1Oc1ccc(NC(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 239402847 RFOOTUNYWQMRHI-IFQWMDHTSA-N 442.515 4.087 0 50 IIAA Cc1occc1C(=O)Nc1cccc(-c2nc(CNC(=O)C(=O)c3ccccc3)c(C)o2)c1 299755008 BNEAKTYZMSJIRL-UHFFFAOYSA-N 443.459 4.303 0 50 IIAA C/C(=C\c1ccco1)CN1CCc2c(cnc(C)c2CNC(=O)c2ccc3[nH]cnc3c2)C1 299783678 WWVRDLIZYOIACU-LICLKQGHSA-N 441.535 4.251 0 50 IIAA COc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1 902406 DCEJDMKUQYHISJ-UHFFFAOYSA-N 431.517 4.184 0 50 IIAA O=C(Nc1ccc(I)cc1C(=O)N1CCCCCC1)c1ccco1 1111286 HAZNHVNYFUYJSR-UHFFFAOYSA-N 438.265 4.153 0 50 IIAA CC(C)CCOc1ccc(-c2c(=O)n(OCc3ccccc3F)c3ccccc3[n+]2[O-])cc1 1127144 WJVUSQQZVAIJEU-UHFFFAOYSA-N 448.494 4.495 0 50 IIAA CCSc1nnc2c(n1)O[C@H](c1cc(OC)c(OC)c(OC)c1)Nc1ccccc1-2 1191317 VIPVIMLMBKIKRG-LJQANCHMSA-N 426.498 4.180 0 50 IIAA COc1cccc(NC(=O)COc2ccccc2C(=O)NCCOc2c(C)cccc2C)c1 2171975 VBSYYQBMTDDOKR-UHFFFAOYSA-N 448.519 4.138 0 50 IIAA COc1ccc2nc(N(Cc3cccnc3)C(=O)[C@@H]3COc4ccccc4O3)sc2c1 8601601 GMIZBGPTHGISRP-FQEVSTJZSA-N 433.489 4.073 0 50 IIAA Cc1cnc(C)c(-c2ccc3c(c2)C[C@H](CNC(=O)Cc2c(C)[nH]c4ccccc24)O3)n1 11995974 ZSNQXPCZZCYCPM-HXUWFJFHSA-N 426.520 4.213 0 50 IIAA Cc1ccc(OCCN2CCN(C[C@@H](O)Cn3c4ccccc4c4ccccc43)CC2)cc1 19866645 GVGJONSSZLBTJH-HSZRJFAPSA-N 443.591 4.160 0 50 IIAA CC(C)c1ccc(N2C(=O)N[C@H](CC(=O)N[C@@H](c3nc4ccccc4[nH]3)C(C)C)C2=O)cc1 409413840 FIOWCHQAWRRAOQ-IFMALSPDSA-N 447.539 4.015 0 50 IIAA COc1ccc(-c2nc(-c3ccccc3)c(-c3oc(C)cc(=O)c3O)[nH]2)c(C(=O)O)c1OC 1848442906 OEUYJKCVYDSDMR-UHFFFAOYSA-N 448.431 4.093 0 50 IIAA CC(C)(C)Oc1cc(Br)cc(C(=O)N[C@@H](C(=O)O)c2cc(F)ccc2F)c1 2325876301 QELNUEJGMXDGFM-MRXNPFEDSA-N 442.256 4.460 0 50 IIAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)n1 625056 RGABXPIYGPJBDY-UHFFFAOYSA-N 438.553 4.444 0 50 IIAA Cc1c(Cl)cccc1NC(=S)NC(=O)c1cccc(I)c1 724576 OEBMOIRPYGLHRS-UHFFFAOYSA-N 430.698 4.380 0 50 IIAA Cc1cc(C)n(-c2nc(Nc3ccccc3C(F)(F)F)nc(-n3nc(C)cc3C)n2)n1 851470 JRIPCFVHGQWMAI-UHFFFAOYSA-N 428.422 4.239 0 50 IIAA O=C(Nc1ccc2c(c1)OCO2)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 886254 IAQWFMWTEKNXRW-XMMPIXPASA-N 432.501 4.442 0 50 IIAA Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)Nc1ccccc1Cl 1075897 ACSBLEXJAMCYPW-UHFFFAOYSA-N 436.961 4.277 0 50 IIAA COC(=O)C1=CN(CCc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1ccccc1C 1132833 OVHCGAZNYDPKHV-UHFFFAOYSA-N 425.912 4.404 0 50 IIAA COc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCCC3)cc1 1167637 JJYHHQMUXICTAX-HGZMWJMZSA-N 440.565 4.196 0 50 IIAA CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)cc1 2836543 AIZKTFRKQABJTJ-UHFFFAOYSA-N 449.458 4.190 0 50 IIAA c1ccc(CO[C@@H]2[C@H]([C@@H]3COC4(CCCCC4)O3)O[C@H]3OC4(CCCCC4)O[C@@H]32)cc1 4040426 OAEPJJXLQXXGMV-JFCAZQBUSA-N 430.541 4.448 0 50 IIAA biogenic COc1ccc(OCc2cc(C(=O)N[C@H](C)Cc3cccc(C)n3)no2)c2ccccc12 12320905 WLJMWXAXROQWJI-QGZVFWFLSA-N 431.492 4.480 0 50 IIAA Cc1cc(C)n(-c2ccc(C(=O)N3CCC[C@](CO)(CCOc4ccccc4)C3)cc2)n1 12708221 DWPUMOACSZZXLU-SANMLTNESA-N 433.552 4.173 0 50 IIAA COc1ccc(OC)c(N/C=C2/C(=O)N(c3ccccc3OC)C(=O)c3ccccc32)c1 18168357 VDQVJSPXXWKVJN-XDJHFCHBSA-N 430.460 4.352 0 50 IIAA COc1cccc(CCNCc2c(C(=O)N3CCCCCCC3)nc3sccn23)c1 20598953 FMOCOAFBUCYLHN-UHFFFAOYSA-N 426.586 4.143 0 50 IIAA O=C(CCc1ccccc1F)N1CCC[C@H](N2CCN(c3cccc(Cl)c3)CC2)C1 67880238 MJRDYJCLJLAIEW-QFIPXVFZSA-N 429.967 4.225 0 50 IIAA CSCC[C@H](C(=O)Nc1nc(-c2ccccc2)cs1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 240423847 FRKMTUOLJFYDDU-JFIYKMOQSA-N 443.594 4.046 0 50 IIAA CC(C)CCn1ccc2cc(NC(=O)CC[C@H]3NC(=O)c4ccccc4NC3=O)ccc21 334162704 YEGRMFAOVUVLQN-OAQYLSRUSA-N 432.524 4.157 0 50 IIAA Cc1ccn(-c2ccccc2NC(=O)[C@@H]2CC(=O)Nc3ccc(Br)cc32)n1 486330663 VJABKBAPQNTDDV-OAHLLOKOSA-N 425.286 4.008 0 50 IIAA Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)NCc1cccnc1N1CCOCC1 1875261421 QBLOXQISPNFZFU-UHFFFAOYSA-N 438.531 4.372 0 50 IIAA CCn1c(-c2ccc(Cl)cc2)nn(CN2Cc3ccccc3[C@@H](C(=O)OC)C2)c1=S 1875302966 PMEFLVDTMYCJIJ-IBGZPJMESA-N 442.972 4.484 0 50 IIAA COc1ccc(-c2cc(=O)oc3cc(OCC(=O)Nc4ccc5c(c4)OCO5)ccc23)cc1 780102 BFYFDKWHRLXJQP-UHFFFAOYSA-N 445.427 4.215 0 50 IIAA Cc1cccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(C)c(C)c4)cc3C2=O)c1 990842 DVGNMHMHYVYUNQ-UHFFFAOYSA-N 427.456 4.452 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2ccccc2C)cc1 1171466 OXMZNBAQUDDCBJ-UHFFFAOYSA-N 442.968 4.469 0 50 IIAA CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cccc(C)c2)ccc1Br 1230640 UTCLRYXKCIEHAE-UHFFFAOYSA-N 425.348 4.040 0 50 IIAA CC(C)(C)OC(=O)CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 2386923 XPCDWOCHPTYDPV-INIZCTEOSA-N 439.508 4.490 0 50 IIAA in-vitro COC(=O)c1c(NC(=O)CCN2C(=O)c3ccccc3C2=O)sc(C)c1-c1ccccc1 2870443 RWFZUYWOWFXWDB-UHFFFAOYSA-N 448.500 4.135 0 50 IIAA O=C(Nc1ccccc1C(=O)O)c1ccc(NC(=O)c2ccc(Br)o2)cc1 8670619 ZWSUKRINKZQIKI-UHFFFAOYSA-N 429.226 4.245 0 50 IIAA aggregator Cc1nnc(-c2cccc(NC(=O)C3CCN(Cc4nc(C)c(C)nc4C)CC3)c2)s1 11817359 HUJWXTMWJWXFFT-UHFFFAOYSA-N 436.585 4.079 0 50 IIAA Cc1ncsc1CCC(=O)N1CCC(CCC(=O)NCc2cccc(Cl)c2)CC1 12439977 MEXWQMBSLFIQFV-UHFFFAOYSA-N 434.005 4.373 0 50 IIAA COc1cccc(CN2C[C@H](C(=O)NC3c4ccccc4-c4ccccc43)CCC2=O)c1 12468324 BSFFMYJGSNOTJB-LJQANCHMSA-N 426.516 4.320 0 50 IIAA CCOc1ccccc1N1CCN(C(=O)C2CCN(Cc3ccc(Cl)cc3)CC2)CC1 13896820 PQSAIHMGCJHUEM-UHFFFAOYSA-N 442.003 4.300 0 50 IIAA COc1cc2c(cc1OC)CN(C(=O)c1ccc(Sc3ccccc3Cl)nn1)CC2 170639238 LSSLJJXFAMOPLC-UHFFFAOYSA-N 441.940 4.497 0 50 IIAA Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc2cc(Cl)ccn2)c2ccccc21 263588498 UXCOPHUVCSTLPZ-KRWDZBQOSA-N 428.920 4.301 0 50 IIAA COc1ccc(Sc2ccc(NC(=O)NCCNC(=O)c3ccc(O)cc3)cc2)cc1 436741694 UHBMNIRBFCNPOD-UHFFFAOYSA-N 437.521 4.104 0 50 IIAA COc1cccc(-c2cc(CNC(=O)[C@H]3CC(=O)N(c4ccc(C(C)C)cc4)C3)on2)c1 952873547 LLBVQBOWXCUVCN-IBGZPJMESA-N 433.508 4.143 0 50 IIAA C[C@@H]1C[C@@H](NC(=O)N2Cc3cnn(-c4ccccc4Cl)c3CC(C)(C)C2)CCN1C 952895312 ZUYKFRAWAIBUML-AEFFLSMTSA-N 429.996 4.102 0 50 IIAA Cc1cnccc1N1CCC(C(=O)N[C@H](c2ccc(F)c(Cl)c2)c2cnn(C)c2)CC1 2325744368 PDOBUHQSPGOWBQ-JOCHJYFZSA-N 441.938 4.038 0 50 IIAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NC1CCCC1 637527 QNXSEWZTAVKRJP-UHFFFAOYSA-N 441.380 4.243 0 50 IIAA O=C(Nc1c(C(=O)NCCc2ccccc2)cnn1-c1ccccc1)c1cccc(F)c1 752786 NNSKFWQTGOCLNK-UHFFFAOYSA-N 428.467 4.236 0 50 IIAA CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc1 1119561 UZGJKNXJEWEBTB-STQMWFEESA-N 445.368 4.476 0 50 IIAA COc1cccc(NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 1152569 KXTOOKOCQGCVQM-QGZVFWFLSA-N 440.521 4.281 0 50 IIAA Cc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1S(=O)(=O)NC1CCCCC1 2375226 FIAZTAVXJZTSDB-UHFFFAOYSA-N 435.553 4.172 0 50 IIAA O=C(OC[C@@H]1CO[C@@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1)c1ccccc1 5349880 OYTQFYBMBBVDPN-DYESRHJHSA-N 433.291 4.315 0 50 IIAA COCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(-c2cc(Cl)ccc2Cl)o1 8441257 VNNPWFPFVADQOP-KRWDZBQOSA-N 425.268 4.071 0 50 IIAA O=C(c1cc(COc2ccc3c(c2)CCCC3)on1)N1CCCC[C@H]1CCn1cccn1 11715050 ZVDVJZUTPOGOQO-NRFANRHFSA-N 434.540 4.414 0 50 IIAA COc1ccc(NC(=O)[C@@H]2CC23CCN(Cc2ccc4c(c2)OCCO4)CC3)cc1Cl 11996238 LUCHEFVVXMEOIW-SFHVURJKSA-N 442.943 4.361 0 50 IIAA COC(=O)c1ccc(CN2CCC(CCC(=O)NCc3cccc(Cl)c3)CC2)cc1 12050072 UYCSQLDPJOQBKV-UHFFFAOYSA-N 428.960 4.435 0 50 IIAA CCn1cc(CN2CCC3(CC2)C[C@H]3C(=O)NCc2ccccc2C(F)(F)F)c(C)n1 12134811 ZDRDDJLDNROKDH-FQEVSTJZSA-N 434.506 4.149 0 50 IIAA COc1ccc(C(=O)N(C)CC2CCN(CCc3ccc(Cl)cc3)CC2)cc1OC 12298444 YEAIDSIDIYSUDA-UHFFFAOYSA-N 430.976 4.384 0 50 IIAA COc1cc(CN(C)Cc2ccccc2)ccc1OC[C@@H](O)CN1CCCCCCC1 12457805 OEBJTPQEBVEBPR-DEOSSOPVSA-N 426.601 4.333 0 50 IIAA COc1ccc(CCN2CCC(CN(C)Cc3cnn(-c4ccccc4OC)c3)CC2)cc1 12459265 QAGURRJJXMOBAK-UHFFFAOYSA-N 448.611 4.276 0 50 IIAA Cc1nn(C)c(C)c1CN(C)C(=O)c1cnn2c1N[C@H](c1ccccc1)C[C@H]2C(F)(F)F 13124025 MAZBGIXMIDUEJD-OALUTQOASA-N 446.477 4.166 0 50 IIAA COc1cc(CNc2nc(C)c(-c3ccn(C[C@H]4CCCN(C)C4)n3)s2)cc(OC)c1 14879446 WRGYRFNJOKMCDV-KRWDZBQOSA-N 441.601 4.286 0 50 IIAA CCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCCN(C(=O)CCc2scnc2C)C1 15065570 VOAZOPUTBSXUEX-JOCHJYFZSA-N 436.524 4.077 0 50 IIAA Cc1n[nH]c(C)c1CNC(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 15072040 XTMQGTBWRVLRTH-UHFFFAOYSA-N 432.568 4.042 0 50 IIAA CN(c1ccc(C(=O)NCCSC2CCCCC2)cc1)S(=O)(=O)c1ccccc1 16188672 HYGFCORGQZMWED-UHFFFAOYSA-N 432.611 4.307 0 50 IIAA Cc1ccc(Cl)c(OC[C@H](O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)c1 1875290013 GPZCUSQUWCACME-NTKDMRAZSA-N 438.911 4.009 0 50 IIAA CC(C)[C@H]1C(=O)Nc2ccc(Cl)cc2N1C(=O)c1cn(-c2ccc(Cl)cc2)nn1 1875340836 UOQWLHKMZVCKGB-SFHVURJKSA-N 430.295 4.198 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)Cc2ccc(F)cc2)cc1 1072862 OJINNOAUPUQTRP-UHFFFAOYSA-N 448.466 4.242 0 50 IIAA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(F)cc4)cc3n2)cc1 1096054 OOGJWLOBKNUNOF-UHFFFAOYSA-N 435.484 4.003 0 50 IIAA COc1ccc(-c2ccc(NS(=O)(=O)c3ccc(F)c(C(F)(F)F)c3)cc2)nn1 8610210 FYBSFUSJYWINMF-UHFFFAOYSA-N 427.379 4.111 0 50 IIAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2OC32CCN(C)CC2)cc1 8717684 BJPYVAWHEINQAO-FQEVSTJZSA-N 442.357 4.423 0 50 IIAA Cc1nnc(SCC(=O)N2CCC[C@H](C(=O)c3ccc(Oc4ccccc4)cc3)C2)o1 11874908 QZHKDSGCZKCAKE-SFHVURJKSA-N 437.521 4.384 0 50 IIAA O=C(c1ccc2c(c1)OCO2)N(Cc1cccc(OC[C@@H]2CCOC2)c1)Cc1ccccn1 11881888 FRMMKCIGTAFNRI-HXUWFJFHSA-N 446.503 4.068 0 50 IIAA CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)[C@@H]2CCCN(C(C)C)C2)CC1 12757147 BDKZTZNCZILFNN-HSZRJFAPSA-N 428.617 4.302 0 50 IIAA O=C(CCCc1ccccc1)Nc1ccnn1C1CCN(Cc2ccc3nonc3c2)CC1 14949789 VNJNGXKINFWFBH-UHFFFAOYSA-N 444.539 4.218 0 50 IIAA O=C(c1ccc2c(c1)OCO2)N(Cc1ccc(OC[C@H]2CCCO2)cc1)Cc1cccnc1 15066859 ZJVBHOQYJYOVRT-HSZRJFAPSA-N 446.503 4.211 0 50 IIAA CCn1cc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2CC)cn1 17094326 ZODPVNNFTWSYMK-UHFFFAOYSA-N 425.345 4.219 0 50 IIAA COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2C)cc1OC 17095021 XPJOVPLCAKJMGN-UHFFFAOYSA-N 426.542 4.354 0 50 IIAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccccc1F)C1CCN(C(=O)c2ccccc2)CC1 23192129 QQDLSESIHGYSOS-SANMLTNESA-N 448.586 4.463 0 50 IIAA Cc1nn2c(nnc3c(=O)n(CCc4c[nH]c5ccccc45)ccc32)c1-c1ccc(F)cc1 40391977 SESIPIGISMUCAC-UHFFFAOYSA-N 438.466 4.278 0 50 IIAA c1ccc(CO[C@@H]2[C@H]([C@@H]3COC4(CCCCC4)O3)O[C@@H]3OC4(CCCCC4)O[C@H]32)cc1 229998892 OAEPJJXLQXXGMV-USWKJHDZSA-N 430.541 4.448 0 50 IIAA biogenic 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 257469380 KYELXPJVGNZIGC-XDEIKUBISA-N 427.629 4.261 0 50 IIAA biogenic C[C@H]1CN(C(=O)c2cc3cc(C(F)(F)F)ccc3n2C)CCN1C(=O)OC(C)(C)C 742706839 HEZHVHMKEAFCQI-ZDUSSCGKSA-N 425.451 4.279 0 50 IIAA Cc1c(NC(=O)[C@H]2CCCO2)cccc1C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1 1506425647 DMJNBQMUFLLWRW-JOCHJYFZSA-N 432.524 4.009 0 50 IIAA O=C(NC[C@H]1CCN(c2ccc(F)cc2F)C1)c1cc2cc(Br)ccc2[nH]1 1875311441 ZGYZFWIDCGXOMY-GFCCVEGCSA-N 434.284 4.465 0 50 IIAA O=C(NCCCCCNC(=O)c1ncoc1-c1ccccc1)c1ncoc1-c1ccccc1 2325749586 IIXGPMSUQMOCQG-UHFFFAOYSA-N 444.491 4.327 0 50 IIAA CCC[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)Nc1cccc(-c2ccc(O)nc2)c1 2325854069 NEQRAHIAKOUDKB-NRFANRHFSA-N 436.487 4.200 0 50 IIAA O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)N1CCc2ccccc21 1051608 GFWBAQDQJQITBG-UHFFFAOYSA-N 428.517 4.321 0 50 IIAA O=C(CSc1nnc(-c2cccs2)n1Cc1ccco1)Nc1ccc2c(c1)OCO2 1058028 YDHWWUWUPLNNIN-UHFFFAOYSA-N 440.506 4.107 0 50 IIAA CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(C(=O)OC)cc3)C(=O)[C@H]12 1092983 OIRVXXYXCOYSQP-WUIRLBBUSA-N 437.495 4.434 0 50 IIAA CSc1nnc(CNC(=O)c2ccc(Cn3nc(C)cc3C)cc2)n1-c1ccccc1C 11791463 JGOIORCKQFDVRF-UHFFFAOYSA-N 446.580 4.089 0 50 IIAA CCn1c(-c2ccccc2F)nc2cc(NC(C)=O)cc(C(=O)N(C)Cc3ccccn3)c21 11911876 CZNNOFZFEDCFFB-UHFFFAOYSA-N 445.498 4.488 0 50 IIAA Cc1cccc(CNC(=O)c2cnn(-c3ncc(C)c(-c4cccs4)n3)c2C2CC2)n1 12047974 SYQQTYALBXUTCV-UHFFFAOYSA-N 430.537 4.210 0 50 IIAA COc1ccc(CNCc2cccc(F)c2)cc1OC[C@@H](O)CN1CCCCCCC1 12714015 OXWNKXIGRPBBSD-QHCPKHFHSA-N 430.564 4.130 0 50 IIAA O=C(CN1C(=O)/C(=C2\SC(=S)N=C2O)c2ccccc21)Nc1ccc(Cl)cc1 13809920 LHAXOTRXDXQENK-NXVVXOECSA-N 429.910 4.025 0 50 IIAA COC(=O)c1ccc(CN2CC[C@@H](N3CCC(Cc4ccccc4)CC3)CCC2=O)cc1 14986931 MDQCOKYOHJTFRR-VWLOTQADSA-N 434.580 4.309 0 50 IIAA CCN(CC)C(=O)c1sc(NC(=S)N[C@@H]2CCC[C@H](C)[C@@H]2C)c(C(=O)OC)c1C 19630541 CSJUBGQADWBIBN-KCQAQPDRSA-N 439.647 4.436 0 50 IIAA C[C@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)c1ncc(Br)cn1 239654057 BMODCGIBVGOCDB-NSHDSACASA-N 433.379 4.362 0 50 IIAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1C=C[C@H]3[C@@]34C=Cc5ccccc5[C@@]13C=C4)C2 248330777 GIIRPVKLFDBSEJ-YWNDMBKUSA-N 439.559 4.385 0 50 IIAA COc1ccccc1C1=NN(C(=O)c2ccccc2)[C@H](c2ccccc2NS(C)(=O)=O)C1 252478369 AKKWZHTWSANSGX-QFIPXVFZSA-N 449.532 4.058 0 50 IIAA C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)N[C@H](Cc1ccccc1)[C@@H](O)C(F)F 478654750 AKZCWPKCPFJQPU-FSPWUOQZSA-N 430.417 4.173 0 50 IIAA Cc1nc([C@@H]2CCCN(C(=O)NC[C@H]3CC4c5ccccc5C3c3ccccc34)C2)n[nH]1 482669865 KIWAKNKDXVNTDE-RDNZODCXSA-N 427.552 4.299 0 50 IIAA CC[C@H](NC(=O)NCC1SCCS1)c1cc(OC)c(OC)cc1Br 1875346748 AUQBYWPMFQJMKJ-LBPRGKRZSA-N 435.409 4.023 0 50 IIAA O=C1N[C@H](c2ccc(Cl)c(Cl)c2)[C@@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1 1155015 TVXBNNHLJSPBRH-VBQJREDUSA-N 433.213 4.097 0 50 IIAA CCOc1ccc(S(=O)(=O)N(CC(=O)NC(C(C)C)C(C)C)c2ccc(C)cc2)cc1 2979237 CVIDTIPMZJBBHS-UHFFFAOYSA-N 446.613 4.386 0 50 IIAA C[C@H]1CN(c2nc3ccccc3nc2SCC(=O)Nc2ccc(F)cc2)C[C@H](C)O1 9594598 VCCBRBVDEXVDIA-GJZGRUSLSA-N 426.517 4.113 0 50 IIAA C[C@@H](Cn1ccc2ccccc21)NC(=O)c1cn(Cc2cccc(C(F)(F)F)c2)nn1 11938207 RQAXRVZKZDLFNI-HNNXBMFYSA-N 427.430 4.118 0 50 IIAA COc1cccc(-c2cccc(NC(=O)[C@@H]3CCCCN3C(=O)c3cccnc3OC)c2)c1 12073665 LCRMFLMLMGNFPZ-QHCPKHFHSA-N 445.519 4.399 0 50 IIAA CCCCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3SCCC(=O)N32)cc1OC 16805599 WCLWAIXKDAXAFZ-OAQYLSRUSA-N 446.569 4.476 0 50 IIAA COc1cc(CN2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc(OC)c1O 19889253 KQUIUCBPBQAZAF-UHFFFAOYSA-N 432.520 4.034 0 50 IIAA CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4cccc(F)c4)N(c4ccccc4)O[C@H]3C2=O)cc1 230035905 GLVBQKOMRGPEFT-YTFSRNRJSA-N 432.451 4.276 0 50 IIAA Cc1ccc(NS(=O)(=O)c2c(C)n[nH]c2C)cc1Oc1ncccc1Br 447793439 CEOOREBPNDRCNB-UHFFFAOYSA-N 437.319 4.086 0 50 IIAA NC(=O)c1ccccc1Oc1ccc(NC(=O)c2ccc3nc(C(F)(F)F)cn3c2)cc1 472304678 JATURAANLPDRKL-UHFFFAOYSA-N 440.381 4.497 0 50 IIAA C[C@H](c1nc(C(C)(C)C)no1)N1C[C@@H]2C[C@H]1CN2C(=O)c1cc2cc(Cl)ccc2[nH]1 1875305264 NVHMSMFVYPSTNO-KCXAZCMYSA-N 427.936 4.162 0 50 IIAA C[C@H](NC(=O)c1n[nH]c2ccccc12)C(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1 2325711048 VSQSYVFZPVBXAE-LBPRGKRZSA-N 439.928 4.021 0 50 IIAA Cc1ccc(C(=O)N=[S@]2(=O)CCCN(C(=O)[C@@H](C)C(C)(C)C)CC2)c(F)c1Cl 2332239033 ULDRUPBBKRXZDR-SUMNFNSASA-N 430.973 4.310 0 50 IIAA Cc1ccc(Nc2nc(Oc3ccc(OCc4ccccc4)nn3)nc(N(C)C)n2)cc1 1068658 JNRMPAWPKPNVDS-UHFFFAOYSA-N 429.484 4.151 0 50 IIAA Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccc4c(c3)OCO4)c3cc(Cl)ccc32)cc1 1071099 UYHBKKNPPUHITD-VWLOTQADSA-N 449.890 4.385 0 50 IIAA CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2cccc(NC(C)=O)c2)n1C 1123324 QUZBRDHSLAPBME-UHFFFAOYSA-N 437.569 4.296 0 50 IIAA O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)Nc1ccccc1 1197965 RNUOZYFCEGKDDQ-UHFFFAOYSA-N 445.338 4.283 0 50 IIAA O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)N(C1CCCCC1)C1CCCCC1 1330626 XYHFEZRCEUVRDP-UHFFFAOYSA-N 433.556 4.076 0 50 IIAA CC1(C)CC(NC(=O)c2ccn(COc3c(Cl)cccc3Cl)n2)CC(C)(C)N1 2794440 LLCHFPLYDWYCNM-UHFFFAOYSA-N 425.360 4.265 0 50 IIAA CN(CCCC(=O)Nc1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccccc1 2862952 KIVUGBSMJDJAES-UHFFFAOYSA-N 438.549 4.305 0 50 IIAA CN(Cc1ccco1)C(=O)C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O 12037410 OPMAOBRSWDSIKS-MHZLTWQESA-N 442.515 4.154 0 50 IIAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)[C@H](C)n2nc(C)cc2C)C3)s1 12079619 BLVOSABFFCZMIZ-KSSFIOAISA-N 441.528 4.251 0 50 IIAA Cc1c(C(=O)NCc2cccs2)sc2ncnc(NCc3ccc4c(c3)OCO4)c12 12191644 IGRAWXISOQSJTN-UHFFFAOYSA-N 438.534 4.332 0 50 IIAA O=C(NCCc1cnn(-c2ccccc2)c1)c1cc(COc2ccc3c(c2)CCCC3)on1 12387453 UHYOFFPVGHIXAN-UHFFFAOYSA-N 442.519 4.291 0 50 IIAA O=C(NC1CCN(c2ccccc2)CC1)c1cn(C(c2ccccc2)c2ccccc2)nn1 12441866 IBNXMKFBMCEDDU-UHFFFAOYSA-N 437.547 4.315 0 50 IIAA CC[C@@H](Oc1ccccc1)C(=O)NCCCCCCNC(=O)[C@@H](CC)Oc1ccccc1 14025149 PLJFQVALQHPKRA-DNQXCXABSA-N 440.584 4.494 0 50 IIAA CCCCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2ccccc2)C1 14733001 KKJLKEFTAYYKDA-BJKOFHAPSA-N 433.596 4.168 0 50 IIAA C[C@H](Cc1ccsc1)NC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O 14960818 SOYYXSGGXSNZOC-QGZVFWFLSA-N 441.597 4.012 0 50 IIAA O=C(CN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)Nc1nc2ccccc2s1 23095840 JGZFYVAOYRUNNI-UHFFFAOYSA-N 435.380 4.359 0 50 IIAA O=C(NCc1ccc(F)cc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)[C@@H]2C1 40895708 SFRQIPRTNYHJHP-QHCPKHFHSA-N 445.494 4.116 0 50 IIAA in-vitro CCN(C)[C@@H](C(=O)NCc1cccc(-c2nc(-c3ccncc3)no2)c1)c1ccccc1 170610180 NYIJNUAIJUBLTQ-JOCHJYFZSA-N 427.508 4.108 0 50 IIAA COc1ccc([C@H](CC(=O)Nc2ccc(Cl)cc2)c2c(O)cc(C)oc2=O)cc1O 253471575 VKIWKGGJGFCFJS-INIZCTEOSA-N 429.856 4.182 0 50 IIAA CN(C(=O)[C@@H]1CCCN(C(=O)c2ccc3n[nH]cc3c2)C1)[C@@H](c1ccc(F)cc1)C1CC1 1875259937 ATWLGLGRPVNOPU-AUSIDOKSSA-N 434.515 4.164 0 50 IIAA CC(=O)N[C@@H](CC(=O)N(CC[C@@H](O)c1ccccc1)Cc1ccccc1)c1cccs1 1875334332 KGWXDAXJDGODTE-XZOQPEGZSA-N 436.577 4.468 0 50 IIAA O=C(O)C[C@H](NC(=O)[C@@H]1C[C@]12CCc1cc(Br)ccc12)c1ccc(F)cc1 2325876052 JFTRNOSWIJCPKG-WFXMLNOXSA-N 432.289 4.124 0 50 IIAA Cc1ccc(CNC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 2982232 NQVRKYFUYCYROP-UHFFFAOYSA-N 442.968 4.469 0 50 IIAA COc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)cc1OC 6530778 WCWDNUBYUCFOAT-JOCHJYFZSA-N 428.444 4.263 0 50 IIAA Cc1ccc2c(c1)c1c(c(=O)n(Cc3ccccc3)c(=O)n1Cc1ccccc1F)n2C 8591843 ZBZZXTOXHGPARI-UHFFFAOYSA-N 427.479 4.199 0 50 IIAA CCN(CC)CCN(CC)C(=O)c1cnn(-c2nccc(-c3cccs3)n2)c1C1CC1 11783011 BPVIEDLZHLTWEB-UHFFFAOYSA-N 438.601 4.072 0 50 IIAA CCN(CC)C(=O)[C@H]1CCCN(C(=O)c2ccc3nc(-c4cccc(OC)c4)oc3c2)C1 11815323 SIQUNIWHHDZQNR-IBGZPJMESA-N 435.524 4.224 0 50 IIAA CCOc1ccccc1CN1CCC(Oc2ccc(C(=O)NCCOC)cc2Cl)CC1 11879547 XGHLBQANFUMPSU-UHFFFAOYSA-N 446.975 4.158 0 50 IIAA O=C(c1cc(COc2ccc3c(c2)CCCC3)on1)N1CCC(OCc2cccnc2)CC1 12300565 XQMVPKIIQNVTSH-UHFFFAOYSA-N 447.535 4.349 0 50 IIAA Cc1ccccc1CN1CCC(CN(C[C@H]2CCCO2)C(=O)c2cc(C3CC3)on2)CC1 12590978 BGDCOWYMEPAADF-HSZRJFAPSA-N 437.584 4.394 0 50 IIAA O=C(CN1Cc2ccccc2O[C@H](c2ccsc2)C1)N[C@@H](c1cccnc1)C(F)(F)F 39353437 SORAVFXPCPAUOQ-FPOVZHCZSA-N 447.482 4.499 0 50 IIAA O=C(c1cccc(F)c1)N1CCC[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 55042550 VMUMYXWLUSORAQ-OAQYLSRUSA-N 435.465 4.271 0 50 IIAA COc1ccccc1[C@@H](O)CNC(=O)Nc1cc(C(F)(F)F)ccc1Br 225522495 HPXMKXSIIOVGQU-AWEZNQCLSA-N 433.224 4.332 0 50 IIAA COc1ccc([C@@H]2N(c3ccccc3)O[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@]23C)cc1 245226273 NMDGAVCPYORKSW-WRALFONMSA-N 432.451 4.276 0 50 IIAA Cn1cnc(-c2ccc(C(=O)N[C@H]3CCCN(c4ccc(Cl)cc4Cl)C3)cc2)n1 475092896 PJWDKGCMKVRZCH-KRWDZBQOSA-N 430.339 4.188 0 50 IIAA O=C(c1ccccc1)c1cc(F)c(F)cc1C(=O)N1C[C@@H]2CN(Cc3ccccc3)C[C@@H]2C1 477145924 XQSZAVZETVQNKH-OYRHEFFESA-N 446.497 4.400 0 50 IIAA CCc1noc(C)c1C(=O)N1CCCOc2cccc(c2)CC[C@@H]2CCCCN2CC1 1857704287 MCXMHOJINGDTSF-NRFANRHFSA-N 425.573 4.257 0 50 IIAA COc1ccc(S(=O)(=O)N(C)[C@@H](c2ccccc2)c2ccccc2Br)cn1 1875306992 SLOSKSPTSAJQMH-FQEVSTJZSA-N 447.354 4.263 0 50 IIAA O=C(CN1CCN(c2ccccn2)CC1)N1c2ccccc2SC[C@@H]1c1ccccc1 2332237332 SGIQDONSVQTIJV-JOCHJYFZSA-N 430.577 4.084 0 50 IIAA CCOc1ccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccc(Br)cc2)cc1 708950 PFPJXYAVOUUZMM-SFHVURJKSA-N 446.370 4.279 0 50 IIAA COc1ccc(OC)c(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c1 1110635 HZJSTSZDATZJQH-UHFFFAOYSA-N 426.494 4.065 0 50 IIAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)c2ccccc2)cc1 1126099 TYKDKWPZEJASHI-UHFFFAOYSA-N 446.475 4.198 0 50 IIAA COc1cccc([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CCC3)c1OC 1174865 RVQILFJXFPRVCM-JOCHJYFZSA-N 436.483 4.450 0 50 IIAA C[C@H]1CCCCN1C(=O)c1ccc(COc2ccc(I)cc2)o1 2781018 KQQKIRBKVVHMTM-ZDUSSCGKSA-N 425.266 4.478 0 50 IIAA O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccco1 2980040 GQISYFBRENESJX-UHFFFAOYSA-N 439.320 4.098 0 50 IIAA CCCO[C@@H]1CCCN(C(=O)CCc2nnc(Cc3cccc(C(F)(F)F)c3)o2)C1 11717604 KALXONSSNGUBGY-QGZVFWFLSA-N 425.451 4.029 0 50 IIAA CCOC(=O)C1(C[C@@H]2CCCCO2)CCN(Cc2nccn2-c2cccc(C)c2)CC1 11819611 FIEHDHMPSWTMQY-QFIPXVFZSA-N 425.573 4.285 0 50 IIAA CC(=O)c1cccc(CN2CCC[C@@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c1 12440790 GGGFUHBWIJFDNS-VWLOTQADSA-N 447.623 4.226 0 50 IIAA O=C(NCCc1c[nH]c2ccccc12)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1 12562307 IOJOUDNVYMXRKS-JLPGSUDCSA-N 427.479 4.437 0 50 IIAA Cn1cnnc1Sc1ccc(CN2CCC[C@](CO)(Cc3cccc(Cl)c3)C2)o1 12703762 LUWDPLGOWNYYPW-NRFANRHFSA-N 432.977 4.030 0 50 IIAA CC1(C)C[C@](CCNC(=O)c2cn(Cc3ccccc3F)nn2)(c2ccccc2)CCO1 12708189 CXQVEPKHTFXTOM-RUZDIDTESA-N 436.531 4.112 0 50 IIAA CCCc1cc(N[C@H](C)c2nc(-c3ccc(Br)cc3)c[nH]2)n2ncnc2n1 170616193 MVSKKJCILXLGHB-GFCCVEGCSA-N 426.322 4.403 0 50 IIAA O=C(OCC1c2ccccc2-c2ccccc21)N1CCC(OCC(F)(F)F)(C(=O)O)CC1 725240987 PMQGKDNFYOKYBE-UHFFFAOYSA-N 449.425 4.434 0 50 IIAA COc1ccc2c(c1)C=C(S(=O)(=O)NCCCc1nc(-c3ccncc3)cs1)CC2 758451505 HJMQXLVBRRBVKF-UHFFFAOYSA-N 441.578 4.053 0 50 IIAA CN(Cc1ccccc1C(F)(F)F)C(=O)[C@@H]1CC(=O)N(c2nc3ccccc3s2)C1 1857733063 TVWOQHSBDPXHLW-CQSZACIVSA-N 433.455 4.327 0 50 IIAA CC(C)C1(C(=O)NC[C@@H](NC(=O)c2cncc3nc[nH]c23)c2ccc3ccccc3c2)CC1 1875358840 LLTXWAFDMMNPEL-OAQYLSRUSA-N 441.535 4.135 0 50 IIAA Cn1ccc(=Nc2ccccc2NC(=O)[C@H]2CCCN(c3nc4ccccc4s3)C2)[nH]1 1875380834 BNKLEHHBXQYUAP-INIZCTEOSA-N 432.553 4.050 0 50 IIAA Cc1occc1C(=O)N1CCC([S@](C)(=O)=NC(=O)[C@@H]2CC[C@H]2c2ccc(F)cc2)CC1 2332238674 HIQGBUPOFZWYER-LPYUBCQDSA-N 446.544 4.150 0 50 IIAA CCOc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(C(C)=O)(c4ccccc43)[C@@H]2C1=O 910830 KRJRHQQIGQWFAZ-GMMLXXJASA-N 437.495 4.225 0 50 IIAA biogenic COC(=O)c1c(N[C@H](NC(=O)c2ccco2)C(=O)c2ccccc2)sc2c1CCCC2 939584 KOICUPOJCZVXPB-FQEVSTJZSA-N 438.505 4.057 0 50 IIAA COc1cccc(NC(=O)CSc2nnc(CSCc3ccc(F)cc3)n2C)c1 1119032 CIJGGNWYMKUROZ-UHFFFAOYSA-N 432.546 4.127 0 50 IIAA COc1ccc(/C=C(\NC(=O)c2ccc(OC)cc2)C(=O)Nc2ccc(C(C)=O)cc2)cc1 1156901 GYZSWRBECPUBOJ-JLPGSUDCSA-N 444.487 4.316 0 50 IIAA C[C@@H](c1nc2c3cnn(-c4ccccc4)c3ncn2n1)n1nc(C(F)(F)F)cc1C1CC1 2802283 FZQBKMJGASJIDG-LBPRGKRZSA-N 438.417 4.165 0 50 IIAA COc1ccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1OC 2858430 UMSYJBZQSKNMEF-UHFFFAOYSA-N 425.476 4.242 0 50 IIAA CCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(OC)cc1)C(Cl)(Cl)Cl 3118623 MACCDEOSKZZKEW-AWEZNQCLSA-N 426.797 4.374 0 50 IIAA Cc1cc(N2CCN(C(=O)c3ccco3)CC2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1 4295310 DQDRDXVZQCBUOU-UHFFFAOYSA-N 435.915 4.222 0 50 IIAA CC(C)N(Cc1cnn(C)c1)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2 12224739 VZSSJGQOECMRQV-UHFFFAOYSA-N 443.551 4.471 0 50 IIAA O=C1OCCN1CC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1cccc(C(F)(F)F)c1 12470199 ZWERJIQDAMVBJB-OAQYLSRUSA-N 443.425 4.113 0 50 IIAA CC[C@H](Oc1ccccc1)C(=O)NCCCCCCNC(=O)[C@H](CC)Oc1ccccc1 14025151 PLJFQVALQHPKRA-ZEQRLZLVSA-N 440.584 4.494 0 50 IIAA COc1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)/C=C/c2ccccc2Cl)C3)nn1 14879186 JIYJZKGLVUDPQK-DBWMJRBXSA-N 439.874 4.078 0 50 IIAA COC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1Cl 16346681 HCYLRKPOSGEQKG-UHFFFAOYSA-N 447.896 4.485 0 50 IIAA CC(C)n1ncc2c(C(=O)N3C[C@H](C)OC4(CCOCC4)C3)cc(-c3ccccc3)nc21 225736993 BDCPQHGXONILQX-SFHVURJKSA-N 434.540 4.089 0 50 IIAA CC(=O)N(c1nc(/C=C/C(=O)N2CCC[C@H]2c2ccn[nH]2)cs1)c1ccccc1F 225750059 YZAUEWPIDVXQMU-SGQUHAKNSA-N 425.489 4.067 0 50 IIAA Cc1c(C(=O)NC[C@H]2C[C@H]3C=C[C@H]2C32CC2)sc2ncnc(NCCc3ccccn3)c12 257371899 QHVHSXWKSAGVHT-ZHALLVOQSA-N 445.592 4.381 0 50 IIAA COc1cc2c(cc1OC)-c1[nH]nc(C(=O)N[C@@H]3CCCc4c3[nH]c3ccccc43)c1C2 334160876 NZGIJBDSNXQBKL-LJQANCHMSA-N 428.492 4.287 0 50 IIAA Cc1nc(-c2ccccc2Br)sc1[C@H](C)NC(=O)c1cnn2ncccc12 1355829834 BGNSKODYIICGMN-NSHDSACASA-N 442.342 4.415 0 50 IIAA CCCS(=O)(=O)N[C@@H](C)C(=O)N(CC)Cc1ccc(-c2ccc(C(F)(F)F)cc2)o1 1875255023 LNOWYRSASMXNCD-AWEZNQCLSA-N 446.491 4.032 0 50 IIAA O=C(CC1(c2ccc(C(F)(F)F)cc2)CC1)NS(=O)(=O)c1cccc2cnccc12 2325862500 WKPADOIYPIQRSO-UHFFFAOYSA-N 434.439 4.180 0 50 IIAA CC(C)c1scnc1C(=O)N=[S@@](C)(=O)C1CCN(C(=O)[C@@H](C)c2ccccc2)CC1 2332238486 ATVLBOPFCMVFSG-DFYVNMARSA-N 447.626 4.299 0 50 IIAA COc1cc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2cccc(F)c2)c(OC)cc1Cl 1056780 TUOIYLOWXQQNMU-LJQANCHMSA-N 443.866 4.015 0 50 IIAA CCN(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccc(C)cc1 1059312 RRAVKNSLTDHILW-UHFFFAOYSA-N 434.867 4.317 0 50 IIAA O=C(CSc1nc(N2CCCCC2)nc(N2CCCCC2)n1)Nc1ccc(Cl)cc1 1079342 QOGDEXJXLDROIZ-UHFFFAOYSA-N 447.008 4.236 0 50 IIAA CC(C)Cn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccncc1 1141633 CABUKTIQQZYASB-UHFFFAOYSA-N 446.374 4.489 0 50 IIAA Cc1cc(Br)c(S(=O)(=O)N2CCN(c3c(C)cccc3C)CC2)cc1C 2841186 WOGSPNOIHRIYPM-UHFFFAOYSA-N 437.403 4.194 0 50 IIAA CCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C(=O)O)cc1)C(Cl)(Cl)Cl 3091863 KLNHXRXDHYCJIA-AWEZNQCLSA-N 440.780 4.064 0 50 IIAA O=C(C1CCN(Cc2cccc3ccccc23)CC1)N1CCN(Cc2ccccc2)CC1 5900264 XSQFGNZVULFEAQ-UHFFFAOYSA-N 427.592 4.396 0 50 IIAA COc1cccc(C(=O)NC[C@@H]2Cc3cc(-c4ccccc4C(C)=O)ccc3O2)c1OC 11910599 ZEJHDBWNBMPWHA-IBGZPJMESA-N 431.488 4.307 0 50 IIAA CCC(=O)N1CCN(c2ccc(NC(=O)COc3cc(C)c(Cl)c(C)c3)cc2)CC1 16527241 XHCQGTQDSYGIRU-UHFFFAOYSA-N 429.948 4.033 0 50 IIAA CCC(=O)C(=O)N1CC(=O)N(c2ccccc2-c2ccccc2)C[C@@H]1Cc1ccccc1 77555476 NZCNIVSAKDSOPS-QFIPXVFZSA-N 426.516 4.119 0 50 IIAA CCOc1cc([C@@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3ON2c2ccccc2)ccc1O 143598490 RJMNYYGBCXEPKN-RBZQAINGSA-N 444.487 4.150 0 50 IIAA CCn1cc2ccc(NC(=O)c3ccc(-n4nc(C)c(CCC(=O)O)c4C)cc3)cc2n1 170671377 UOLDVUPZXXKJMI-UHFFFAOYSA-N 431.496 4.128 0 50 IIAA CC(C)C[C@](C)(NC(=O)c1cn(Cc2cccnc2)nn1)c1cccc(Br)c1 225437902 MILPLDPINRFPBL-NRFANRHFSA-N 442.361 4.175 0 50 IIAA C[C@@H](Oc1ccc(Br)cc1)C(=O)N1CCC[C@@H](c2ncc3n2CCCC3)C1 225711206 YGFRAVYEDXRKIC-HZPDHXFCSA-N 432.362 4.155 0 50 IIAA Cc1ccc(NC(=O)[C@@H]2CCCN(C(=O)C3(c4ccc(C(F)(F)F)cc4)CC3)C2)nc1 436068077 VKZGGGNTYMUNHI-MRXNPFEDSA-N 431.458 4.318 0 50 IIAA 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 888090878 YOIYNKDARMAMBK-KHIGPAJHSA-N 448.600 4.070 0 50 IIAA NC(=O)C1CN(C(=O)NC[C@@H](c2ccccc2)c2c(-c3ccccc3)[nH]c3ccccc23)C1 1875316202 AAYWMUAIYZTZBM-QFIPXVFZSA-N 438.531 4.094 0 50 IIAA CCOC(=O)c1c(NC(=O)COc2ccccc2C)sc(C(=O)N2CCCCC2)c1C 709985 LLOHBJAKURACNT-UHFFFAOYSA-N 444.553 4.185 0 50 IIAA Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1 1129547 VUBOOGQUQOUOES-UHFFFAOYSA-N 441.380 4.019 0 50 IIAA O=C(CCc1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@]1(O)C(F)(F)F 1212417 DAWVMUXZPNVSND-SFHVURJKSA-N 441.247 4.269 0 50 IIAA CCCOc1ccnc(SCC(=O)Nc2ccn(Cc3c(F)cccc3Cl)n2)n1 2794685 XFNPQEQEJQOHKK-UHFFFAOYSA-N 435.912 4.034 0 50 IIAA CCOC(=O)c1cc(NC(=O)c2ccc(OC)cc2)c(=O)n2c1oc1ccc(Cl)cc12 8590496 DOSUIMJUGCGCFL-UHFFFAOYSA-N 440.839 4.137 0 50 IIAA CCCc1cc(C(=O)NC[C@@H]2Cc3cc(-c4ccnc(SC)n4)cc(Cl)c3O2)no1 12193398 DXBWYNKDMIGPPS-HNNXBMFYSA-N 444.944 4.193 0 50 IIAA O=C(c1cn(CCCc2ccccc2)nn1)N1CCC[C@@H]1c1nc2ccc(Cl)cc2[nH]1 12301044 XLRVGWXNYQVCEC-OAQYLSRUSA-N 434.931 4.418 0 50 IIAA Cc1ccccc1CN1CCC(CN(C[C@@H]2CCCO2)C(=O)c2cc(C3CC3)n[nH]2)CC1 12316950 WQLUOWCMSPCZHG-QHCPKHFHSA-N 436.600 4.129 0 50 IIAA COc1ccccc1C(=O)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@@H]1CCCO1 12709166 PHZUNBQOMOAEGE-VWLOTQADSA-N 448.607 4.196 0 50 IIAA O=C(C1CCN(Cc2c(F)cccc2Cl)CC1)N1CCN(Cc2ccccc2)CC1 15856067 COKBSDZAACUTPA-UHFFFAOYSA-N 429.967 4.036 0 50 IIAA C[C@H]1CN(CC(=O)NCC[C@]2(c3ccccc3)CCOC(C)(C)C2)Cc2ccccc2O1 39355438 QXEYARJVJMPDTK-IDISGSTGSA-N 436.596 4.303 0 50 IIAA CCO[C@H]1C[C@@](NC(=O)OC(C)(C)C)(C(=O)NCCc2csc(C(C)C)n2)C1(C)C 170602218 QXGQKIUQUDPVSY-KSFYIVLOSA-N 439.622 4.024 0 50 IIAA CC(=O)c1cc(S(=O)(=O)N(CC(F)F)c2ccc(F)cc2)ccc1Br 170618560 BBBOCWDJIWTAKI-UHFFFAOYSA-N 436.249 4.251 0 50 IIAA CC(=O)N1CCN(c2nc3cc(C)ccc3cc2CN(C(=O)CC2CCCC2)C2CC2)CC1 299765696 BTXWYSYJHHPAGN-UHFFFAOYSA-N 448.611 4.283 0 50 IIAA FC(F)(F)c1ccn(C2CCN(CCc3nc(-c4cccc(Cl)c4)no3)CC2)n1 492562400 YHQGGXHELCIEIJ-UHFFFAOYSA-N 425.842 4.485 0 50 IIAA CC(C)c1cc(C(C)C)c(S(=O)(=O)NCCC(=O)NCc2ccccn2)c(C(C)C)c1 1463395361 WHUVMXGBVFGCTE-UHFFFAOYSA-N 445.629 4.437 0 50 IIAA O=C(OCc1cc(=O)n2cc(Cl)ccc2n1)C(Cc1ccccc1)Cc1ccccc1 1875362744 QURZXTLJBIAPCZ-UHFFFAOYSA-N 432.907 4.493 0 50 IIAA NC(=O)c1ccc(NCC(=O)NCCCN2c3ccccc3Sc3ccccc32)cc1 2325736512 VEUPRZAZTYSOAL-UHFFFAOYSA-N 432.549 4.007 0 50 IIAA O=C(Nc1cccc(C(=O)NCc2cccs2)c1)N[C@@H]1CCN(C2CCCCC2)C1 2325849984 IGTWZJXQDSEWKZ-LJQANCHMSA-N 426.586 4.207 0 50 IIAA CC(=O)O[C@@H]1CC=C2[C@H](CC[C@H](C)[C@@]2(C)Cc2c(O)cc(CO)c(C=O)c2O)C1(C)C 2332925158 XULYKWDONUXBJD-PWZAJESMSA-N 430.541 4.286 0 50 IIAA CCOc1ccc(S(=O)(=O)Nc2ccc(I)cc2)c(C)c1C 1076831 MTSSEXKOZFDHAT-UHFFFAOYSA-N 431.295 4.108 0 50 IIAA CCOC(=O)c1c(NC(=O)c2c(-c3ccccc3)noc2C)sc(C(=O)N(C)C)c1C 1113585 LKVJAASHVTYDGY-UHFFFAOYSA-N 441.509 4.151 0 50 IIAA CCOC(=O)COc1ccccc1[C@@H]1Nc2ccccc2-c2nnc(SCC)nc2O1 1194222 IOHAJHOLZLUMJM-HXUWFJFHSA-N 438.509 4.096 0 50 IIAA CC1CCN(C(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)CC1 2982292 JQMNVLJJUGNLIG-UHFFFAOYSA-N 441.380 4.447 0 50 IIAA COC(=O)c1ccc(OC2=C(Cl)C(=O)N(c3ccc(Cl)cc3Cl)C2=O)cc1 4290477 CHUFVIFXXBQCLM-UHFFFAOYSA-N 426.639 4.183 0 50 IIAA CCOC(=O)c1ccc(NC(=O)CSc2nccn2-c2ccc(OCC)cc2)cc1 4790298 ZIJGKLHIYVQUSK-UHFFFAOYSA-N 425.510 4.179 0 50 IIAA CN(C)[C@@H]1CCN(Cc2ccccc2Cl)C[C@@H]1CCC(=O)NCCc1ccccc1 11909617 MTRIDYZOPUCTER-LADGPHEKSA-N 428.020 4.231 0 50 IIAA CCOC(=O)[C@]1(Cc2ccc(F)cc2)CCCN(C(=O)CCc2nc3ccccc3[nH]2)C1 12298354 BINVYVTUFTXPJF-VWLOTQADSA-N 437.515 4.049 0 50 IIAA O=C(c1ccc(-c2ccccc2)cc1)[C@@H]1CCCN(C(=O)CC2=CSC3=NCCN23)C1 12385617 VYTYFJSZUYXMHC-OAQYLSRUSA-N 431.561 4.425 0 50 IIAA C[C@@H](NC(=O)c1coc(CN2CCN(Cc3ccccc3)CC2)n1)c1ccc(Cl)cc1 20233281 GCHQKZYMHKHOSX-GOSISDBHSA-N 438.959 4.137 0 50 IIAA CCC(=O)Nc1ccc(C)c(NC(=O)N2CCNC(=O)[C@H]2c2ccccc2C(F)(F)F)c1 170593746 QMDANHBWLWRYRU-LJQANCHMSA-N 448.445 4.067 0 50 IIAA COc1ccc(CCNC(=O)N2CCc3[nH]c4c(Br)cccc4c3C2)cc1 263585932 NYRNDSKBUBBLHT-UHFFFAOYSA-N 428.330 4.249 0 50 IIAA biogenic COCCn1ccc2c(OCC(=O)N3CCCC[C@H]3c3nc4ccccc4n3C)cccc21 263588094 OZPRHGYRMFNCQZ-QHCPKHFHSA-N 446.551 4.307 0 50 IIAA CCn1ncc(C(=O)N[C@H]2CC3(CCN(C)CC3)Oc3ccccc32)c1-c1ccccc1 427523650 HOUOHICZGYLYRY-QFIPXVFZSA-N 430.552 4.288 0 50 IIAA COCCn1ccc2ccc(C(=O)N3CCCC4=C[C@@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)cc21 1772492694 UZKDOMKTZBWBIB-OUJSJNLKSA-N 433.596 4.323 0 50 IIAA CCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4F)cc3n2)cc1 917757 QHIZZXCUVSSGTH-UHFFFAOYSA-N 449.511 4.394 0 50 IIAA CCOC(=O)c1cc2c(C)n(-c3ccc(N(C)C)cc3)c(C)c2cc(C(=O)OCC)c1=O 1147717 GOWCTJWMWGZJMC-UHFFFAOYSA-N 436.508 4.027 0 50 IIAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C)cc3C)cc2)cc1 2859031 FWYRZHGSTYFUBX-UHFFFAOYSA-N 440.521 4.130 0 50 IIAA C[C@H](NC(=O)c1ccco1)c1nnc2n1CCN(Cc1ccc(-c3ccccc3)cc1)CC2 12005133 YZHHYDFEEKEVPC-IBGZPJMESA-N 441.535 4.087 0 50 IIAA CC(=O)N(CCc1ccc(F)cc1)Cc1cc2cccc(C)c2nc1N1CCC[C@H](O)C1 12037506 SDXNMEULEBSHHC-DEOSSOPVSA-N 435.543 4.235 0 50 IIAA Cn1c(CCNC(=O)c2cccc(-c3ccc(F)cc3)c2)nnc1SCc1ccccn1 12247584 YTAXVFPKKJYNGY-UHFFFAOYSA-N 447.539 4.281 0 50 IIAA Cc1ccccc1CN1CCC(CN(C[C@H]2CCCO2)C(=O)CCc2ccccn2)CC1 12434500 DCMNUIHFKHSZGZ-AREMUKBSSA-N 435.612 4.242 0 50 IIAA O=C(c1ccc(COc2ccccc2Cl)cc1)N1N=C(C(F)F)C[C@@]1(O)C(F)F 13958075 AXVSGYQUKZHUMS-LJQANCHMSA-N 430.785 4.340 0 50 IIAA O=C(NCc1nnc(SCc2ccccc2Cl)n1Cc1ccccc1)[C@H]1CCCO1 14986571 YVVLEEYDIOGTHL-LJQANCHMSA-N 442.972 4.067 0 50 IIAA CCn1nc(C)cc1C(=O)NC[C@H]1Cc2cc(F)cc(-c3ccc(C(C)=O)s3)c2O1 14987503 WNQYUWQEFHLLFI-MRXNPFEDSA-N 427.501 4.015 0 50 IIAA Cc1cccc(NC(=O)[C@@H](C)n2nc(-c3ccc(C)c(NC(=O)C(C)C)c3)ccc2=O)c1 16648306 GNEZQDRCGUCDCU-GOSISDBHSA-N 432.524 4.321 0 50 IIAA C[C@H](Sc1cc(-c2ccccc2)ncn1)C(=O)Nc1sc2c(c1C(N)=O)CCCC2 16648506 MZOSSMOKVBDOMZ-ZDUSSCGKSA-N 438.578 4.302 0 50 IIAA O=C(/C=C/c1ccccc1)N1CCC[C@@H](CCC(=O)N2CCN(Cc3ccccc3)CC2)C1 20599652 BCSHFQGRARCBHD-PUESRJFGSA-N 445.607 4.063 0 50 IIAA Cc1ccc(OCc2c(C(=O)N3C[C@H]4CC[C@H]3C4)c(=O)cc(C)n2Cc2ccccn2)cc1 101739902 WFMBKGOBNWEOSO-UNMCSNQZSA-N 443.547 4.112 0 50 IIAA CCOC(=O)[C@@H]1CCN(C(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)c2ccccc21 170602917 LFTHRTDHJPFARS-LJQANCHMSA-N 433.483 4.197 0 50 IIAA C[C@H](NS(=O)(=O)c1cccc(F)c1F)c1nc(-c2ccc(Br)cc2)c[nH]1 225656659 AUJXWTHGPBZINE-JTQLQIEISA-N 442.285 4.157 0 50 IIAA O=C(N[C@@H]1CCC[C@H]2CN(C(=O)c3ncccc3Cl)C[C@H]21)c1cc2ccoc2cc1F 1875326911 KOZKDVXPXYNEPV-ZSZQSSIHSA-N 441.890 4.291 0 50 IIAA O=C([C@@H]1CCO[C@@H]1c1cnn(-c2ccccc2F)c1)N1CCCc2c(F)cc(F)cc21 1875329407 UMZIESQCMGZQGC-VGOFRKELSA-N 427.426 4.347 0 50 IIAA CC(C)(C)C(=O)Nc1nc(CC(=O)N=[S@@](=O)(c2ccccc2)c2ccncc2)cs1 1875354799 PISRSGCAGGNZHF-SSEXGKCCSA-N 442.566 4.178 0 50 IIAA Cc1cocc1-c1cccc2c(C(=O)N(C)CCc3ccc(S(N)(=O)=O)cc3)cccc12 2325900402 XFVUABVPQJSNFK-UHFFFAOYSA-N 448.544 4.370 0 50 IIAA O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21)c1ccncc1 1066597 FAFLETPCEABTLT-QFIPXVFZSA-N 427.287 4.396 0 50 IIAA CC[C@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(OC)cc1)C2=O)C(=O)c1ccccc1 1159195 ZVJIQIVSBFRXNU-QFIPXVFZSA-N 443.455 4.314 0 50 IIAA Cc1ccc(C)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c1 2458614 OXLNKVRARBMNQL-UHFFFAOYSA-N 434.514 4.044 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C)CC2)c2ccc(C)c(Cl)c2)cc1 2978817 OKABMGCKTXGRBZ-UHFFFAOYSA-N 434.989 4.411 0 50 IIAA Cc1ccccc1N(CC(=O)NCCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 3666931 SMCQYIGIZOUBJC-UHFFFAOYSA-N 442.968 4.203 0 50 IIAA O=C(CSc1nnc(SCc2ccccc2)s1)Nc1ccc2c(c1)OCCO2 8874091 BEZAPFUZTGZZFX-UHFFFAOYSA-N 431.564 4.332 0 50 IIAA CCCCN(Cc1ccccc1)Cc1cnc(S(=O)(=O)CC(C)(C)C)n1CCOC 11664316 KBQXUQHHOVFXRL-UHFFFAOYSA-N 435.634 4.152 0 50 IIAA CCOC(=O)N1CCC(N2CCOc3ccc([C@@H](O)CCc4ccccc4)cc3C2)CC1 12040079 LAQIPHXECXWTBI-DEOSSOPVSA-N 438.568 4.168 0 50 IIAA COc1cc(CN2CCOc3ccc([C@](C)(O)COc4ccccc4)cc3C2)cc(OC)c1 12199889 BLGLIRGXIXQMBL-HHHXNRCGSA-N 449.547 4.385 0 50 IIAA COc1cc(CC(=O)N[C@@H]2CCCc3c2cnn3-c2cc(C)cc(C)c2)cc(OC)c1OC 12437433 RGPGIWIWAIQEHX-OAQYLSRUSA-N 449.551 4.251 0 50 IIAA Cc1csc([C@H](C)N(C)Cc2cnc(S(=O)(=O)C(C)C)n2CCc2ccccc2)n1 15065561 SBZUSVFDRNDZKF-SFHVURJKSA-N 446.642 4.266 0 50 IIAA CCOc1ccccc1NC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCC2 17097016 QFTYBAUSDMADIN-UHFFFAOYSA-N 430.526 4.471 0 50 IIAA CC(C)OC(=O)CCC/C=C/C[C@H]1[C@@H](O)C[C@H](O)[C@@H]1CC[C@H](O)CCc1ccccc1 33838861 GGXICVAJURFBLW-JXYVIQEVSA-N 432.601 4.186 0 50 IIAA in-vitro Cc1ccc(-c2csc(Cn3nc(CC4OCCCO4)c4ccccc4c3=O)n2)cc1 209640123 AFPMVLVIYVAFSP-UHFFFAOYSA-N 433.533 4.182 0 50 IIAA CCS(=O)(=O)c1c(Cl)cccc1CNc1nnc(-c2cccc(OC(F)F)c2)o1 225431401 YRLIXBDDBYDIDK-UHFFFAOYSA-N 443.859 4.397 0 50 IIAA CC1(C)CC(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Br)CC(C)(C)N1 225541637 OITPPMJYUDOJMX-UHFFFAOYSA-N 444.222 4.343 0 50 IIAA CC[C@@H]1CCc2c(sc(NC(=O)[C@@H]3C4CCC(CC4)[C@H]3C(=O)O)c2C(=O)NC2CC2)C1 239030911 COGSIPNZUBGEDC-CTMXQWGDSA-N 444.597 4.231 0 50 IIAA COc1ccc(C(=O)N2CC[C@]3(O)CCCC[C@H]3[C@H]2c2ccccc2OC)c(OC)c1 247845365 MLXKFNWZFUGHFM-QUURXOELSA-N 425.525 4.221 0 50 IIAA CC(=O)O[C@H]1C[C@H]2[C@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@]2(C)C1 257348233 COKYYNCXGADZHN-ILNUEJFESA-N 434.573 4.434 0 50 IIAA COCCn1ccc2c(OCC(=O)N[C@@H](c3ccc(OC)c(OC)c3)C(C)C)cccc21 263587772 LBTFNYDTXMKDHV-RUZDIDTESA-N 440.540 4.197 0 50 IIAA C[C@H](NC(=O)N1C[C@H](c2ccccc2)[C@@H]2COCC[C@H]21)c1ccc(NC(=O)NC2CC2)cc1 482600035 CAFWMLYGGLXJOU-QQJYNPJZSA-N 448.567 4.246 0 50 IIAA C[C@@H]1c2c(F)cccc2CCN1C(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1 737964527 NCTZEHSIXVULQY-OAHLLOKOSA-N 449.507 4.146 0 50 IIAA CO[C@H]1Cc2ccc(NC(=O)CCc3nc(O)c4c5c(sc4n3)C[C@H](C)CC5)cc2C1 784712489 CALVOBDCXRUYLD-DYVFJYSZSA-N 437.565 4.207 0 50 IIAA CCCC[C@]1(C2CCCCC2)Cc2ccccc2[C@@H]2N=C(SCC(N)=O)NC(=O)[C@H]21 822831073 RABDNUPKXMQHGU-AWRGLXIESA-N 427.614 4.361 0 50 IIAA Cc1cc(Cl)c(S(=O)(=O)N2CCCC[C@@H]2c2cnn(C)c2)c(Br)c1 1857531116 KAKQREJMDUHDSC-OAHLLOKOSA-N 432.771 4.060 0 50 IIAA Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N(Cc2ccccn2)c2ccncc2)cc1 1875255922 ZKZRVDXXQHIXQU-UHFFFAOYSA-N 447.498 4.331 0 50 IIAA CO[C@]1(C(F)(F)F)CCCN(c2cc(C(=O)Nc3cnn(C4CCCC4)c3)ccn2)C1 1875356564 QMFPTSJCAKPXIE-HXUWFJFHSA-N 437.466 4.193 0 50 IIAA CC(=O)Nc1ccc(C(=O)COc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)cc1 2084329465 JZYARITZXIUIDY-UHFFFAOYSA-N 429.428 4.386 0 50 IIAA CCc1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1 1152209 NXLGUIYHAFZHKO-UHFFFAOYSA-N 426.513 4.218 0 50 IIAA CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)COc1cc(C)c(Cl)c(C)c1 1738420 LQLQTORELHGXMX-FQEVSTJZSA-N 428.916 4.108 0 50 IIAA biogenic CS(=O)(=O)N(CC(=O)NCCC1=CCCCC1)c1cc(C(F)(F)F)ccc1Cl 2813368 XTLSZMCNXZOXIP-UHFFFAOYSA-N 438.899 4.132 0 50 IIAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCC2(CC1)OCCO2 2858181 BCEDHHXVZCFMAB-UHFFFAOYSA-N 432.567 4.128 0 50 IIAA Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCC3=CCCCC3)c(C)c2)cc1 2871698 VXDCHXAOULIJKJ-UHFFFAOYSA-N 442.581 4.490 0 50 IIAA Cc1nc2cc(NC(=O)C(C)C)cc(C(=O)NCC(F)(F)F)c2n1Cc1ccccc1 11841944 BWHYRPJHUUBXAK-UHFFFAOYSA-N 432.446 4.280 0 50 IIAA Cc1nn(-c2ccccc2)c(C)c1CC(=O)NC[C@H]1Cc2cccc(-c3cccnc3)c2O1 11976016 KSSPZVCCTODGCD-HSZRJFAPSA-N 438.531 4.214 0 50 IIAA COc1cc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C)c(OC)cc1Cl 12056656 BESGUXHIWBMONS-UHFFFAOYSA-N 436.896 4.023 0 50 IIAA CCn1ncc(CN2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)c1C 12707469 FFIXQWFWYGWTHK-UHFFFAOYSA-N 426.952 4.151 0 50 IIAA COc1cc([C@@H]2C[C@H]3CN(CCc4ccccc4)C(=O)[C@]34CCCN24)c(Cl)cc1O 12754134 NHEWGEORJAUUIV-REIDKSKDSA-N 426.944 4.035 0 50 IIAA Cc1ccc(Cl)c(O[C@H](C)c2nnc(SCC(=O)NCc3ccccc3)n2C)c1 13851263 DQACQXVSUBNOEX-OAHLLOKOSA-N 430.961 4.325 0 50 IIAA Cn1nc(C2CC2)c2c(C(=O)N3CC[C@H](C(F)(F)F)n4nccc43)cc(C3CC3)nc21 13960960 GFBQCJCCHIZTEJ-OAHLLOKOSA-N 430.434 4.074 0 50 IIAA CCN1C(=O)N(CCC(C)C)C2(CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)C1=O 14742576 JSSKDQICJKMOBT-UHFFFAOYSA-N 441.494 4.250 0 50 IIAA COc1ccc(-n2c(CCNC(=O)C3CCC3)nnc2SCC2CCCCC2)cc1 15070398 ANQFUXSOYBQHOZ-UHFFFAOYSA-N 428.602 4.407 0 50 IIAA CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)COc2cc(C)cc(C)c2)CC1 16400812 VAOSUGMQXZTMOA-UHFFFAOYSA-N 429.948 4.033 0 50 IIAA CC(=O)Nc1cc(-c2ccc(=O)n(CC(=O)Nc3cccc(Cl)c3Cl)n2)ccc1C 16651681 LHSKXZZSISAFNS-UHFFFAOYSA-N 445.306 4.123 0 50 IIAA Cc1nc(CN2CCN(Cc3nc(C(c4ccccc4)c4ccccc4)no3)CC2)cs1 19224845 CJCVRGTVFLIDSU-UHFFFAOYSA-N 445.592 4.333 0 50 IIAA FC(F)(F)c1cccc(N2CCN([C@@H]3CCCN(Cc4cccc5c4OCO5)C3)CC2)c1 23374162 LDBZFFJBIMVVAT-OAQYLSRUSA-N 447.501 4.221 0 50 IIAA Cc1cc(N2CCN(C(=O)Nc3ccc(C)c(Cl)c3)CC2)nc(N2CCCCC2)n1 65363280 FCFFRYWYWQFCIV-UHFFFAOYSA-N 428.968 4.091 0 50 IIAA CCc1cccc(CC)c1NC(=O)CS[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O 101159409 VHJPMGNUJHKDBT-SFHVURJKSA-N 430.957 4.469 0 50 IIAA COc1ccc(F)cc1CN1CCN([C@@H](C)c2nnc(-c3ccccc3F)s2)CC1 170599928 WIJDPKUBQKELDL-HNNXBMFYSA-N 430.524 4.371 0 50 IIAA Cc1ccc(NC(=O)N2CCC[C@@H](N(C)C(=O)OC(C)(C)C)C2)c(OC[C@@H]2CCCO2)c1 170621682 AMEQMQYNBNHQSC-MOPGFXCFSA-N 447.576 4.416 0 50 IIAA O=C1C[C@H](c2ccc(C(=O)O)cc2)c2c(cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O1 217801976 PGRLXHDKGGWCME-MRXNPFEDSA-N 444.395 4.010 0 50 IIAA biogenic O=C(NCc1ccccc1)[C@H](c1ccccc1)N1CCN(C(=O)c2cccc(Cl)c2)CC1 225500922 RUHZAWFCDDIXPX-DEOSSOPVSA-N 447.966 4.156 0 50 IIAA Cc1cccc(COc2c(C)cc(CNc3ccc(C(=O)NCC(N)=O)cc3)cc2C)c1 225642402 ONLBRQKZZLGKQA-UHFFFAOYSA-N 431.536 4.018 0 50 IIAA CCOc1ccc(NC(=O)[C@@H]2[C@H](C(=O)O)ON(c3ccccc3)[C@H]2c2ccccc2)cc1 248379149 LWVYEWWEIPRHFH-RJGXRXQPSA-N 432.476 4.286 0 50 IIAA CS(=O)(=O)c1ccc(CNC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cc1Cl 429133284 YIEBDXJLMOJENQ-MRXNPFEDSA-N 449.985 4.400 0 50 IIAA Cc1c(NC(=O)N2CCC(C(=O)Nc3ccc(Cl)cn3)CC2)cnn1-c1ccccc1 435543157 ULHJUEAGACDKDN-UHFFFAOYSA-N 438.919 4.112 0 50 IIAA C[C@@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccc(F)cc1)c1cccc(S(C)(=O)=O)c1 743014861 ZWLUBCIMKJSPJL-NQERJWCQSA-N 434.602 4.361 0 50 IIAA CCCCOc1cc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1Cl 1857529922 LGLDBTQSLVSYNL-UHFFFAOYSA-N 449.960 4.118 0 50 IIAA COc1ccc(N(CC(=O)Nc2ccc(C)cc2C)S(=O)(=O)c2ccc(F)cc2)cc1 1117550 RVFZUYDIPKIKIY-UHFFFAOYSA-N 442.512 4.285 0 50 IIAA COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)/C=C/c1ccc2c(c1)OCO2 1150126 VVZQLPQELVCVEY-PKNBQFBNSA-N 446.459 4.337 0 50 IIAA Cc1cccc(CN(CC(=O)NC2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)c1 1162511 UHLUHLIDMIUQAZ-UHFFFAOYSA-N 434.989 4.288 0 50 IIAA CC(C)(C)OC(=O)N[C@H](CCC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2517113 RCQRXYWDDVULAP-HXUWFJFHSA-N 425.481 4.100 0 50 IIAA Cc1cccc(C(=O)N[C@@H](NC(=S)Nc2ccccc2O)C(Cl)(Cl)Cl)c1 3137260 CBXKVXAKJWMYMY-HNNXBMFYSA-N 432.760 4.113 0 50 IIAA COc1ccc(CNC[C@H](CO)[C@]2(Cc3ccccc3)CCOC(C)(C)C2)cc1OC 4831856 VEUHOUAMXIFPBM-GJZUVCINSA-N 427.585 4.220 0 50 IIAA O=C(CC1CCCC1)NCc1nnc(SCc2ccncc2)n1-c1ccc(F)cc1 11786893 JSNVRPNAWJSPBH-UHFFFAOYSA-N 425.533 4.290 0 50 IIAA COC(=O)c1ccccc1-c1cc(C)cc2c1O[C@H](CNC(=O)CSc1ccncc1)C2 11909334 HCAHCZMZSSHNRC-SFHVURJKSA-N 448.544 4.056 0 50 IIAA C[C@H](Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1ccc2ccccc2c1 12364862 XFPXURTXEAZLED-KRWDZBQOSA-N 444.560 4.341 0 50 IIAA COc1cccc(CNC(=O)CC[C@@H]2CCCN(C(=O)c3cc(-c4ccccc4)no3)C2)c1 12762175 IENLALZNNXOJPR-IBGZPJMESA-N 447.535 4.299 0 50 IIAA N=C1NC(=O)/C(=C/c2ccc(OC(=O)c3ccc(Cl)cc3)c(Br)c2)S1 16214169 GEZWYYSERVVDOR-ZSOIEALJSA-N 437.702 4.460 0 50 IIAA COc1cc(Br)c(-c2nc(CSc3nnc(N)s3)cs2)cc1OC 19643114 VGJBQCQKDUXVNM-UHFFFAOYSA-N 445.389 4.316 0 50 IIAA Cc1ccc(-c2cc3c(=O)n(CCNC(=O)c4cc(Cl)ccc4F)ccn3n2)c(C)c1 169775705 NDRBKRMZTWUNEO-UHFFFAOYSA-N 438.890 4.002 0 50 IIAA C[C@H](Oc1ccc(Cl)cc1Br)C(=O)N1CCC[C@@H]1[C@H]1CCCC[C@@H]1O 241644471 PRAVPOLHNVFSPT-JFOHDYCDSA-N 430.770 4.412 0 50 IIAA CC[C@@H]1CC[C@H](C(=O)Nc2ccc(OC)c(S(=O)(=O)Nc3ccccc3Cl)c2)O1 464864613 PVPWATYZVSOMSV-RDTXWAMCSA-N 438.933 4.046 0 50 IIAA O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CC[C@@]4(C3)OCc3ccccc34)ccc21 770037054 HIDHZGHWQQDISL-IGKIAQTJSA-N 425.484 4.412 0 50 IIAA Cc1ccc(NC(=O)N2CC(Cc3ccccc3C(F)(F)F)C2)cc1NS(C)(=O)=O 1319147606 NJVDKAJSLQKJGA-UHFFFAOYSA-N 441.475 4.092 0 50 IIAA CC(=O)Oc1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(C(=O)O)c2C)cc1 692728 MZEKVBFRSMJPRQ-UHFFFAOYSA-N 432.432 4.123 0 50 IIAA Cc1ccc(Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1C 712695 MPROTJQZPSEYAU-UHFFFAOYSA-N 429.567 4.191 0 50 IIAA COC(=O)c1cc(C)sc1NC(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O 1062465 PKYDPOSMHDCNRC-CYBMUJFWSA-N 444.456 4.304 0 50 IIAA Cc1ccc(S(=O)(=O)c2nc(SCc3ccco3)sc2N2CCOCC2)cc1 2823036 FKFXXRIYAPMZGG-UHFFFAOYSA-N 436.580 4.006 0 50 IIAA C[C@@H](NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)c1ccccc1 2835191 ZWLBRFJZRWZKHS-QGZVFWFLSA-N 428.941 4.413 0 50 IIAA O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21)c1cccnc1 8923637 RRWMYXQMKSNTOR-QFIPXVFZSA-N 427.287 4.396 0 50 IIAA O=C([C@@H]1CC12CCN(Cc1cccn1-c1ccccn1)CC2)N1CCc2ccccc2C1 12079636 GAUFHSLSYDGVFL-DEOSSOPVSA-N 426.564 4.059 0 50 IIAA COc1ccc(C(=O)NC2CC2)cc1OC1CCN(Cc2ccc(F)cc2Cl)CC1 12573711 KLYCVHKEWQKVBA-UHFFFAOYSA-N 432.923 4.423 0 50 IIAA Cc1cc(C(=O)N(C)[C@H](Cc2ccccc2)C2CCN(Cc3ccc(F)cc3)CC2)n(C)n1 14878757 OTKWICJQMVLSKY-RUZDIDTESA-N 448.586 4.463 0 50 IIAA O=c1c2c3c(sc2ncn1Cc1cccc(C(F)(F)F)c1)C[C@H](NCC1CC1)CC3 14990911 JMNDODPLJUESJX-MRXNPFEDSA-N 433.499 4.382 0 50 IIAA COc1ccc(CN2CCC[C@@H](c3ccnc(SCCN4CCCC4)n3)C2)c(OC)c1 14991621 CJOCVDOUGZQDJF-LJQANCHMSA-N 442.629 4.061 0 50 IIAA COc1cccc(CCn2cnc3sc4c(c3c2=O)CC[C@@H](NCc2ccccc2)C4)c1 19837105 ZDGHJYZOYYACRT-HXUWFJFHSA-N 445.588 4.356 0 50 IIAA O=C(CCN1Cc2ccccc2O[C@H](c2ccccc2F)C1)NCCCc1ccncc1 20906109 MBEJAVWIJMWJNE-VWLOTQADSA-N 433.527 4.296 0 50 IIAA COC(=O)[C@@]1(CC(=O)c2ccc(F)cc2)Nc2ccccc2-c2nc(-c3ccccc3)nn21 253432394 KBHAGDFAWWGGKU-VWLOTQADSA-N 442.450 4.276 0 50 IIAA O=C(OCc1cc(=O)oc2cc(O)ccc12)c1ccc(Sc2ccccc2Cl)nn1 764050631 LZSMNJOEWNEFNY-UHFFFAOYSA-N 440.864 4.450 0 50 IIAA Cc1cc(=O)cc(C)n1CCCC(=O)OCc1nc(-c2ccc(C(F)(F)F)cc2)no1 811354352 MUBFKGGQPLRWOR-UHFFFAOYSA-N 435.402 4.058 0 50 IIAA CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2cc(C)c(C)cc2C)c2ccccc12 1133191 NJFWIUUFCCXDPJ-UHFFFAOYSA-N 425.506 4.432 0 50 IIAA CCOC(=O)c1c(NC(=O)c2ccc(I)cc2)sc(C)c1C 1148992 OUKNVRCYHSKFSN-UHFFFAOYSA-N 429.279 4.399 0 50 IIAA O=C(COc1ccccc1Cl)Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCCC2 1167888 MHUXZMZLGYLNOR-CQSZACIVSA-N 448.972 4.207 0 50 IIAA COc1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 1202288 GBCICJZMBOHPAQ-UHFFFAOYSA-N 444.940 4.178 0 50 IIAA CSc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c1 2879428 HMWVQWDDSGMRTG-UHFFFAOYSA-N 446.525 4.366 0 50 IIAA Cn1cnnc1Sc1ccc(CN2CCC[C@@H](CCC(=O)Nc3ccccc3F)C2)o1 12025729 HPGIZFUCPYSYTM-INIZCTEOSA-N 443.548 4.329 0 50 IIAA Cc1nc2ccc(C(=O)N3CCC[C@H](CCC(=O)NCc4ccccc4F)C3)cc2nc1C 12090267 WMOOVKMEVATLTD-LJQANCHMSA-N 448.542 4.335 0 50 IIAA Cc1cccc2nc(CCNC(=O)c3cn(C(c4ccccc4)c4ccccc4)nn3)[nH]c12 12434119 AAIDFIKCJKGQJY-UHFFFAOYSA-N 436.519 4.073 0 50 IIAA COc1ccc2ccccc2c1CN1CCC[C@H](CCC(=O)N(C)C2CCN(C)CC2)C1 12753243 KQTQALWTGYNXFX-OAQYLSRUSA-N 437.628 4.393 0 50 IIAA CCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN(Cc1cccc(O)c1)CC2 14744826 WSHUFUHLILEUJQ-UHFFFAOYSA-N 443.547 4.364 0 50 IIAA COc1ccccc1NC(=O)c1c(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)sc2c1CCC2 19636263 CIHSSMSITUMPGT-UONOGXRCSA-N 442.537 4.327 0 50 IIAA CO[C@@H]1C[C@@H](c2nc(-c3cccnc3)c[nH]2)N(C(=O)c2cnc(-c3ccccc3)s2)C1 170683009 XRALFARBWRBXHX-MJGOQNOKSA-N 431.521 4.197 0 50 IIAA Cc1cc(CN2CCN(C(=O)[C@@H](Oc3ccc(Cl)cc3)c3ccccc3)CC2)on1 302950301 CUFQGBYXBLFNFQ-QFIPXVFZSA-N 425.916 4.101 0 50 IIAA COC(=O)C1(c2ccccc2)CCN(C(=O)Nc2ccc(Oc3nccc(C)n3)cc2)CC1 441090085 LOOYUZQWENIBFS-UHFFFAOYSA-N 446.507 4.316 0 50 IIAA O=C(NCC1(c2ccccc2Cl)CCOCC1)c1c[nH]c2ncc(Br)cc12 472106301 PJOHINUUXLNWDQ-UHFFFAOYSA-N 448.748 4.457 0 50 IIAA Cn1nccc1C1=C[C@H]2CC[C@@H](C1)N2C(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 801777062 QWCUCCOHRMWFPY-SLSDLSHTSA-N 439.515 4.335 0 50 IIAA COc1ccc2cc(-c3oc4cc(C)n(CCCC(=O)O)c(=O)c4c3CC(=O)O)ccc2c1 1857526491 JNKOHLHGRIEGHP-UHFFFAOYSA-N 449.459 4.224 0 50 IIAA CCn1ncc(Cl)c1C(=O)Nn1c(C)nc2sc3c(c2c1=O)CC[C@@H](C(C)(C)C)C3 2778497 PAWLMLRDBVRFOK-GFCCVEGCSA-N 447.992 4.171 0 50 IIAA COc1ccc(C(=O)Nc2ccnn2C2CCN(C(=O)Nc3ccc(F)cc3)CC2)cc1 12074261 YOBGXLQYJUQBCS-UHFFFAOYSA-N 437.475 4.152 0 50 IIAA COCCNC(=O)c1ccc(OC2CCN([C@H](C)COc3ccccc3)CC2)c(Cl)c1 12373285 HJGGBYRBTNYRIE-GOSISDBHSA-N 446.975 4.027 0 50 IIAA COc1ccc(CSc2nnc(SCC(=O)Nc3ccc4cn[nH]c4c3)s2)cc1 15230525 VKINBCAHZGEABP-UHFFFAOYSA-N 443.579 4.446 0 50 IIAA CCn1c(CCC2CCCCC2)nnc1SCC(=O)Nc1sccc1C(=O)OC 17100739 QUEPCHJOOJZWLF-UHFFFAOYSA-N 436.603 4.390 0 50 IIAA CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cnc(N3CCCC3)s2)CC1 19537720 VWLBBSZBPIXYFI-UHFFFAOYSA-N 443.613 4.358 0 50 IIAA CCCCOc1c(Cl)cc(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)cc1OC 20386813 UYCIJUPUZJDTRE-UHFFFAOYSA-N 437.920 4.108 0 50 IIAA O=C(Nc1ccc(-c2ccc(Br)s2)nn1)c1ccc2c(c1)OCCCO2 240894748 IPNASTLSPPVUER-UHFFFAOYSA-N 432.299 4.381 0 50 IIAA COc1cc([C@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C(C)C)ccc1O 253409700 MGMIHLULHLXKPY-JOCHJYFZSA-N 431.492 4.137 0 50 IIAA biogenic Cc1ccc(Cn2cc(C(=O)N3CCC(F)(F)[C@H](CO)C3)c(-c3ccc(C)cc3)n2)cc1 462689645 VRTCXPJNANMNFR-NRFANRHFSA-N 439.506 4.305 0 50 IIAA CCOc1ccc(-c2nnc(N3CC[C@@]4(C3)OCc3ccccc34)n2C[C@@H]2CCCO2)cc1 1875253041 AMFFACVRENDCRN-NVQXNPDNSA-N 446.551 4.159 0 50 IIAA CS(=O)(=O)Nc1ccc(-c2csc(=Nc3ccccc3OC(F)(F)F)[nH]2)cc1 2325823923 IVRYIRHVOKHLHI-UHFFFAOYSA-N 429.445 4.246 0 50 IIAA CS(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1Cl)c1ccc(F)c(Cl)c1 1060667 LNOGSJXVIYRGRU-UHFFFAOYSA-N 425.696 4.191 0 50 IIAA Cc1ccccc1NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 1175750 WOOCXIXJOBKQGQ-UHFFFAOYSA-N 428.941 4.478 0 50 IIAA CCOC(=O)[C@H]1CCCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)C1 4195629 VTYKWIRHZOHICQ-INIZCTEOSA-N 442.466 4.058 0 50 IIAA CCOc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(C(C)=O)(c4ccccc43)[C@H]2C1=O 8397271 KRJRHQQIGQWFAZ-QDBPJBAASA-N 437.495 4.225 0 50 IIAA biogenic CCn1c(/C=C/c2ccc(OC)cc2)nc2ccc(I)cc2c1=O 8738103 IIGJTMLICCILIS-IZZDOVSWSA-N 432.261 4.200 0 50 IIAA COc1cc(OC)c(OC)cc1CN1CCOc2ccc([C@@H](O)Cc3ccccc3)cc2C1 12041985 SEJCKDLXGBQHKE-QHCPKHFHSA-N 449.547 4.383 0 50 IIAA CCc1noc(C)c1C(=O)N1CCC[C@H](CNC(=O)c2ccc(-c3ccccc3)cc2)C1 14954295 DQQUUSBPFQBRBH-LJQANCHMSA-N 431.536 4.495 0 50 IIAA C[C@@H](Cc1ccsc1)NC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O 14960814 SOYYXSGGXSNZOC-KRWDZBQOSA-N 441.597 4.012 0 50 IIAA CCCN(CC1CC1)C(=O)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1 14991916 OQOMFTAPUATCAF-UHFFFAOYSA-N 445.523 4.198 0 50 IIAA CCOC(=O)[C@]12C(=O)Oc3ccc(Br)cc3[C@H]1[C@@]2(C)C(=O)c1ccc(C)cc1 15305049 BFZUDWWDMZJZKM-HSQYWUDLSA-N 443.293 4.212 0 50 IIAA O=C(NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc2c(c1)OCCO2 16448439 XCURJPRLYSVTJV-UHFFFAOYSA-N 431.926 4.362 0 50 IIAA OC1(c2cccnc2)CCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1 20166522 PTOHFKSGYOTETP-UHFFFAOYSA-N 426.520 4.128 0 50 IIAA CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)[C@H](O)[C@@H](c1ccc(O)cc1O)O2 33832203 GKENRJIRKFSNED-UKILVPOCSA-N 440.492 4.204 0 50 IIAA biogenic,in-vitro Cc1cccc(N2CCN(Cc3cccc(OCCCNC(=O)c4ccoc4)c3)CC2)c1C 67434614 MODOMVCMOQEHHV-UHFFFAOYSA-N 447.579 4.418 0 50 IIAA O=C(Oc1ccc2ccccc2c1)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 101716159 JIDKIZVGEFYIQZ-QYQUALKTSA-N 439.511 4.388 0 50 IIAA C[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)c2C(=O)NCc2ccco2)C1 239377815 OCUXDLNCESLBAS-FVQBIDKESA-N 442.537 4.001 0 50 IIAA COc1cc2cc(C(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@@H]56)[C@H]43)[nH]c2cc1OC 409413939 GOUTZQWACIUWLS-LSYVANFTSA-N 435.568 4.220 0 50 IIAA biogenic Cn1c(C(=O)NC[C@H](CN2Cc3ccccc3C2=O)c2ccccc2)cc2cc(F)ccc21 1775972394 YZCXVKKYLWQXHJ-OAQYLSRUSA-N 441.506 4.487 0 50 IIAA COc1ccc(C2=NN(C(=O)CCCC(=O)O)[C@H](c3cc4ccccc4o3)C2)cc1OC 1875389001 XWOJRUPWALFQAN-SFHVURJKSA-N 436.464 4.383 0 50 IIAA Cc1cnc(F)c(C(=O)NC[C@H]2c3ccccc3CCN2C(=O)c2cccc3[nH]ccc23)c1 1875389436 OIUPQMTVGPULHL-QHCPKHFHSA-N 442.494 4.180 0 50 IIAA O=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)c1cccc2ccccc12 678322 MXZIOKPZLAJWDR-UHFFFAOYSA-N 425.941 4.457 0 50 IIAA CCOc1ccc(CC(=O)Nc2c(C(=O)OC)oc3ccc(OC)cc23)cc1OCC 720418 WBFXCDOCYSYREU-UHFFFAOYSA-N 427.453 4.207 0 50 IIAA O=C(COc1ccc2ccccc2c1Br)N1CCN(c2ccccc2F)CC1 1124102 DFRXEWXYYGIFOZ-UHFFFAOYSA-N 443.316 4.469 0 50 IIAA COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(Cl)c1OC 1176932 WHQKAXOPJGBGKS-YVLHZVERSA-N 446.912 4.341 0 50 IIAA Cc1cc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c(C)c1 1177208 QIUCQJJETKJFFP-UHFFFAOYSA-N 443.525 4.035 0 50 IIAA O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)c1ccc(S(=O)(=O)N2CCCC2)cc1 1197010 ZZOAWUCSAFHZJM-UHFFFAOYSA-N 446.532 4.267 0 50 IIAA CCCc1nc2ccccc2n1C[C@@H](O)COc1ccc(I)cc1 1197110 DXLBGKFMTGCXPA-OAHLLOKOSA-N 436.293 4.033 0 50 IIAA COCc1ccc(C(=O)N(CC2CCN(Cc3ccccc3C)CC2)C[C@@H]2CCCO2)o1 12207453 PCFJNOAZSAQWFG-QHCPKHFHSA-N 440.584 4.268 0 50 IIAA COc1ccc(NC(=O)CC[C@@H]2CCCN(S(=O)(=O)c3cc(C)ccc3C)C2)c(C)c1 12711678 USYPMTJNQGEMFI-FQEVSTJZSA-N 444.597 4.440 0 50 IIAA O=C(COc1ccccc1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@H]1CCCO1 12755095 RZGHNUZHACTYMB-XMMPIXPASA-N 440.559 4.124 0 50 IIAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(C[C@H]3CC=CCC3)CC2)N1Cc1ccccc1 14742421 IQKJXTGTKWGXSQ-QFIPXVFZSA-N 444.579 4.237 0 50 IIAA Cc1ccc(N2CCN([C@H]3CCC(=O)N(Cc4ccc(F)c(F)c4)CC3)CC2)c(C)c1 14980345 MSKMVWLZYQMIIY-NRFANRHFSA-N 427.539 4.285 0 50 IIAA CCCCS[C@@H]1CC(=O)N(c2ccc(N3C(=O)C[C@@H](SCCCC)C3=O)cc2)C1=O 16213827 YDXRWCDASZUDBV-QZTJIDSGSA-N 448.610 4.017 0 50 IIAA Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1C(=O)C[C@@H](c1ccccc1F)C2 19899774 LJFJKDHSCIZOCA-FQEVSTJZSA-N 430.527 4.159 0 50 IIAA O=C(NC1CCCC1)c1ccc(N2CCC(N[C@H]3CCN(Cc4ccccc4)C3)CC2)cc1 20256862 TVDXITJDFCZHQM-SANMLTNESA-N 446.639 4.192 0 50 IIAA COc1ccccc1[C@@H]1CN(CC(=O)N(C)[C@@H](C)c2nccs2)Cc2ccccc2O1 39355512 INGICHJDQCTECO-JTSKRJEESA-N 437.565 4.307 0 50 IIAA COc1ccccc1CCC(=O)N1CCC[C@@H](N2CCN(c3cccc(Cl)c3)CC2)C1 55099568 LPXGHNNOETUSMI-HSZRJFAPSA-N 442.003 4.094 0 50 IIAA CC[C@H](Oc1ccccc1F)C(=O)Nc1ccn([C@@H]2CCN(C(=O)OC(C)(C)C)C2)n1 170611537 VGGUARSXOYETDA-WBVHZDCISA-N 432.496 4.000 0 50 IIAA CC(C)c1ccc(N2C(=O)N[C@@H](CC(=O)N[C@H]3CCCc4c3[nH]c3ccccc43)C2=O)cc1 253407800 KEVNEHMMUMZQQG-VXKWHMMOSA-N 444.535 4.300 0 50 IIAA biogenic COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)c1cc2c(OC)cc(OC)cc2n1C 253414858 YVDQXFDLVVAUIJ-FQEVSTJZSA-N 433.508 4.493 0 50 IIAA biogenic COc1ccc2c(c1)O[C@H](C)CN(CC(=O)N[C@@H](C)c1cnc(-c3ccccc3)s1)C2 299762954 NRWNGWFGMVQAMP-SJORKVTESA-N 437.565 4.279 0 50 IIAA O=S(=O)(Nc1ccc(-n2ccnc2)c(F)c1)c1cnc2onc(-c3ccccc3)c2c1 328594614 YZPSCNNBJVZAAP-UHFFFAOYSA-N 435.440 4.015 0 50 IIAA CC(C)N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC2(c3ccccc3)CCC2)c1 823955764 ONYNDFXJSUPSHK-UHFFFAOYSA-N 434.989 4.221 0 50 IIAA O=C(NC[C@@H](NC(=O)c1cncc2c1CCCC2)c1ccc2ccccc2c1)c1cocn1 1875360763 LGODWYYBDDTCLW-HSZRJFAPSA-N 440.503 4.003 0 50 IIAA Cc1cc(O[C@@H](C)C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc(C)c1Cl 935628 MVAFPPKPQZFHLL-LBPRGKRZSA-N 438.958 4.376 0 50 IIAA Cc1cc(I)ccc1NC(=O)COc1ccc(Br)cc1 940162 QFWCIDFTEQPJIT-UHFFFAOYSA-N 446.082 4.380 0 50 IIAA COC(=O)C1=C(c2ccccc2)Nc2ncnn2[C@H]1c1ccc(OCc2ccccc2)cc1 1063276 JNNKVQCITPUOKJ-DEOSSOPVSA-N 438.487 4.456 0 50 IIAA CCOc1ccccc1N(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccccc1 1176714 KYJMPHGNLRLUTQ-UHFFFAOYSA-N 428.485 4.058 0 50 IIAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(C(=O)c3c[nH]c4ccccc34)C2)c(OC)c1 12209145 NJTUWFXBIDKDLI-SFHVURJKSA-N 449.551 4.134 0 50 IIAA CCOc1ccc(S(=O)(=O)c2nc(-c3ccccc3Cl)oc2N2CCOCC2)cc1 12411951 FNMADDHUKDZWJM-UHFFFAOYSA-N 448.928 4.063 0 50 IIAA COCCNC(=O)c1ccc(OC)cc1OC1CCN(C[C@H](C)CCC=C(C)C)CC1 12465466 VPPCWDRALORBEZ-HXUWFJFHSA-N 432.605 4.297 0 50 IIAA CCOC(=O)c1nn(CCC(F)(F)F)c2c1CN(C(=O)c1cccc3ccccc13)CC2 14530798 SAXYSNCQDAMEFX-UHFFFAOYSA-N 445.441 4.364 0 50 IIAA Cc1ccc(CN(CC(=O)NC2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 16183293 KNZIMSZZXOUZMK-UHFFFAOYSA-N 434.989 4.288 0 50 IIAA O=C(NC1CCCCC1)c1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)sc2c1CCCC2 17097108 IALBRZJPQVODKF-HZPDHXFCSA-N 430.570 4.295 0 50 IIAA CCNC(=O)[C@@H]1C[C@@H](NCc2ccc(OC)c(C)c2C)CN1Cc1ccc2ccccc2c1 20137892 WCCNAMZDXHZZHR-FTJBHMTQSA-N 445.607 4.334 0 50 IIAA Cc1c(CN2CCC[C@H](C(=O)c3cccc(OC(C)C)c3)C2)c(=O)n(-c2ccccc2)n1C 23339365 XDZZASQZPMEHDP-QFIPXVFZSA-N 447.579 4.367 0 50 IIAA O=C(Cc1ccccc1)N1CC[C@H]2[C@H](CCCN2Cc2cc(CN3CCCC3)cs2)C1 23478342 HLYZJHHDGGQPDZ-NOZRDPDXSA-N 437.653 4.400 0 50 IIAA Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCc3ccccc3C2)c2ccccc21 263585963 OIDOSGPSIQYHOT-QFIPXVFZSA-N 433.552 4.199 0 50 IIAA biogenic Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)no1 651317 SAKMTGFBMBBSBS-UHFFFAOYSA-N 426.281 4.343 0 50 IIAA Cn1c2ccc(Br)cc2c2nnc(SCc3ccc4nonc4c3)nc21 719221 GKEJCVSHTBYBGQ-UHFFFAOYSA-N 427.287 4.108 0 50 IIAA CCOc1cccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(C)cc4)nc3c2)c1 1171035 RFHLAZVNRASNKU-UHFFFAOYSA-N 431.521 4.254 0 50 IIAA COc1ccc(C(=O)n2nc(-c3ccccc3)nc2NCc2ccc(F)cc2)cc1OC 2857212 LFIZTMOJPHWCAF-UHFFFAOYSA-N 432.455 4.402 0 50 IIAA Ic1ccc(OCCOCCOc2cccc3cccnc23)cc1 2983912 UMVGYIMVZGNQEQ-UHFFFAOYSA-N 435.261 4.314 0 50 IIAA COc1ccc(CN2CCN(c3cc(C)nc4c(-c5ccccc5)c(C)nn34)CC2)cc1F 8843979 ZPQXTMIDPIGXLK-UHFFFAOYSA-N 445.542 4.483 0 50 IIAA O=C1CC[C@](CCC(=O)N2CCC[C@@H](COc3ccccc3F)C2)(Cc2ccsc2)N1 11782705 HBXZGJZVRBYFIN-DVECYGJZSA-N 444.572 4.176 0 50 IIAA CN(CCCCN1CCOCC1)Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1 12074757 KZGKJLOKJUTCIY-UHFFFAOYSA-N 434.584 4.424 0 50 IIAA COC(=O)CCCC(=O)N1CCC(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)CC1 12111950 WCLNEVTVJAFQNX-UHFFFAOYSA-N 449.507 4.015 0 50 IIAA O=C(CC[C@]1(Cc2ccc(F)cc2)CCC(=O)N1)NCc1ccc(OC(F)(F)F)cc1 12192180 RLRRGWYTLSLWNZ-OAQYLSRUSA-N 438.421 4.012 0 50 IIAA CN(Cc1nc2cc(Cl)ccc2[nH]1)Cc1c(C(=O)N2CCCCC2)nc2sccn12 12306813 USDXHUZVDUXBOS-UHFFFAOYSA-N 442.976 4.184 0 50 IIAA COc1ccc(OC)c(-c2cc(C(=O)N(C)[C@H](C)c3cccs3)cc(-n3cnnn3)c2)c1 14889290 ILKINGKWTQAKAJ-OAHLLOKOSA-N 449.536 4.241 0 50 IIAA CSc1nccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)/C=C/c2cccs2)C3)n1 14995910 ZMVDJNPQZTZFDC-MBVDDHJVSA-N 427.526 4.199 0 50 IIAA CC1=C(C)C[C@H](C(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)[C@@H](C(=O)O)C1 17098095 LFSGXKDCVQJAGS-BPUTZDHNSA-N 432.586 4.384 0 50 IIAA O=C1N=C(O)C(CCc2ccncc2)(CCc2ccncc2)C(=O)N1c1ccccc1F 22534894 OZOGIVFOYPVXQG-UHFFFAOYSA-N 432.455 4.291 0 50 IIAA Cc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSC(=S)N2CCOCC2)cc1 39959684 AMILMPLYVWSTHV-SFHVURJKSA-N 445.635 4.085 0 50 IIAA Cc1nc(-c2cccc(C(=O)N3CCC(C(=O)c4c(F)cc(F)cc4F)CC3)c2)no1 170639028 PHUGEAOIIZUWHT-UHFFFAOYSA-N 429.398 4.197 0 50 IIAA O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 247705565 DIANZUDIXVLGSH-CZYKHXBRSA-N 444.874 4.331 0 50 IIAA CCOc1cc(-c2noc(-c3cc4n(n3)C[C@@H](c3ccc(F)cc3)OC4)n2)ccc1OC 263617834 PYRBXFMRMIAFQI-NRFANRHFSA-N 436.443 4.418 0 50 IIAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)NC[C@H]2Cc3ccccc3O2)cc1 824692069 BENCCAUQNHDYIZ-LJQANCHMSA-N 445.471 4.032 0 50 IIAA biogenic Cc1nc2cc(C(=O)N(C)[C@@H]3CCCC[C@H]3N(C)C3CCN(C)CC3)ccc2n1C1CC1 1875259598 BYVYZDKMHIOXEP-JWQCQUIFSA-N 437.632 4.089 0 50 IIAA CSc1cccc(NC(=O)CCc2ccc(S(=O)(=O)NCc3ccccc3)cc2)c1 1119372 YEFYTBXZVYGESB-UHFFFAOYSA-N 440.590 4.458 0 50 IIAA CC1(C)Cc2nc(-c3ccccc3)nc(SCC(=O)NCCc3ccccc3)c2CO1 2256577 SDPCOQLKVIAKEB-UHFFFAOYSA-N 433.577 4.446 0 50 IIAA C[C@H](Cc1ccc2c(c1)OCO2)CN1CCC(n2nccc2NC(=O)C(C)(C)C)CC1 11753692 RKJATSWOUJZPHN-QGZVFWFLSA-N 426.561 4.112 0 50 IIAA O=c1c2c3c(sc2ncn1Cc1ccccc1Cl)C[C@H](N1CCSCC1)CC3 12036296 UGRYOVURMCCOCP-OAHLLOKOSA-N 432.014 4.066 0 50 IIAA COc1ccc(C(=O)NCc2nnc(SCc3ccncc3)n2-c2ccc(F)cc2)cc1 12156405 FLBUDEKMBURSIW-UHFFFAOYSA-N 449.511 4.032 0 50 IIAA COc1cc(-c2n[nH]cc2CN(C)Cc2nc3cc(Cl)ccc3[nH]2)cc(OC)c1OC 12302004 ONYAPSFNDMSXBQ-UHFFFAOYSA-N 441.919 4.264 0 50 IIAA Cn1cc(CN2CCC([C@@H](Cc3ccccc3)N(C(=O)c3ccco3)C3CC3)CC2)cn1 14879003 ITGZKDJVNRUOPH-XMMPIXPASA-N 432.568 4.141 0 50 IIAA Cc1ccsc1C(=O)NCCc1nnc(SC[C@@H]2CCCO2)n1-c1ccccc1F 14994493 WRVZKVNZGOQWJW-HNNXBMFYSA-N 446.573 4.020 0 50 IIAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN(C)C[C@@H]1COc2ccccc2O1 23506083 JYNHZLHLRYMKHO-CQSZACIVSA-N 428.872 4.304 0 50 IIAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)C1 101700756 RWUDXDWPQKYBIC-FBIATWESSA-N 430.548 4.321 0 50 IIAA CCC(=O)N1N=C(c2ccc(NS(=O)(=O)c3ccccc3C)cc2)C[C@@H]1c1ccco1 328597622 IDAYERDFNCPPGL-HXUWFJFHSA-N 437.521 4.477 0 50 IIAA CCCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCC2(CC1)CNC(=O)C2 432109041 PEQOSHBZVZHUEF-UHFFFAOYSA-N 436.339 4.343 0 50 IIAA O=C(NCC1(c2cccc(Br)c2)CCOCC1)[C@H](O)c1ccccc1Cl 764853925 HTTNLXZPCDZOTI-GOSISDBHSA-N 438.749 4.001 0 50 IIAA Cc1ccc(C(=O)N2CCc3nc[nH]c3[C@H]2c2cccnc2)cc1NC(=O)C1CCCC1 952969991 CAEKGXAKXUWMQL-HSZRJFAPSA-N 429.524 4.030 0 50 IIAA O=C(c1ccc(Cl)cc1)c1ccc(OCC(=O)N2CCc3nc[nH]c3C23CCC3)cc1 1875334114 YSLBATBNOVJCLW-UHFFFAOYSA-N 435.911 4.137 0 50 IIAA Cc1cccc2nc(CNc3nccc(C(F)(F)F)c3I)cn12 2325717626 BWHODDPREAGXOG-UHFFFAOYSA-N 432.187 4.273 0 50 IIAA O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)C1CCN(C(=O)OCC(F)(F)F)CC1 2332237358 CTYHPFBIBALRPE-UHFFFAOYSA-N 449.401 4.438 0 50 IIAA C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2cccc(Br)c2)cc1 654477 QRROZHPFPJTGBN-CQSZACIVSA-N 437.359 4.265 0 50 IIAA COc1ccc(Cl)cc1NC(=S)NC(=O)c1ccccc1I 678953 OLQYBBKFGFOSKR-UHFFFAOYSA-N 446.697 4.080 0 50 IIAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2)no1 945488 IVDZLLONTAASPL-UHFFFAOYSA-N 426.281 4.343 0 50 IIAA CC(C)OC(=O)c1ccc(NC(=O)c2cc3cc(Br)ccc3oc2=O)cc1 1055480 YSHRBVOSJGDCSC-UHFFFAOYSA-N 430.254 4.373 0 50 IIAA CCOc1ccc(N2C(=O)N(c3ccc(Cl)c(Cl)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 1077082 YHAYBJSGETZUHA-ZWKOTPCHSA-N 441.336 4.004 0 50 IIAA O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccco1 1149961 ZEABYOLBIXDRIN-UHFFFAOYSA-N 439.320 4.098 0 50 IIAA CS(=O)(=O)N(CC(=O)Nc1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1Cl 1150423 VXYIJMIHMWFRPF-UHFFFAOYSA-N 441.258 4.417 0 50 IIAA COc1ccccc1NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1 1152738 HGXJZAYJZWMRKK-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA O=C(NC(=S)Nc1ccccc1Cl)c1ccc(Cn2cc(Br)cn2)cc1 2792946 NGQMRSPTEXFROX-UHFFFAOYSA-N 449.761 4.474 0 50 IIAA O=C(NCCCn1cc(Br)cn1)c1cc(-c2ccc(Cl)cc2Cl)on1 2798629 ANUXIEFDNNZHDT-UHFFFAOYSA-N 444.116 4.428 0 50 IIAA N=c1n(CCN2CCCCC2)c2ccccc2n1C[C@H](O)c1ccc(Cl)c(Cl)c1 8670952 UWYSBMBUXTYGDX-NRFANRHFSA-N 433.383 4.449 0 50 IIAA O=C(O)CCc1ccc(-c2ccc(Br)cc2)n1NC(=O)c1ccc(O)cc1 9094805 RGANZTPCLJEOKA-UHFFFAOYSA-N 429.270 4.024 0 50 IIAA O=C(NCCc1ccccn1)[C@H]1CC12CCN(Cc1nc(-c3ccccc3)cs1)CC2 11881036 RHRZIADTTIDQKN-OAQYLSRUSA-N 432.593 4.166 0 50 IIAA CCc1c(C(=O)N2CCN(c3ccc(C)cc3C)CC2)c(=O)cc(C)n1Cc1cccs1 12470758 YLYGDUWXLNTLQE-UHFFFAOYSA-N 449.620 4.408 0 50 IIAA O=C(NCCc1ccccn1)[C@H]1CC12CCN(Cc1cnc(-c3ccccc3)s1)CC2 12572640 DVCMRIMVMQZLAJ-JOCHJYFZSA-N 432.593 4.166 0 50 IIAA O=c1cc(CSc2ccc(Cl)cc2)nc(N2CCN(Cc3ccccc3)CC2)[nH]1 13570363 NIKUGJVITFGFGE-UHFFFAOYSA-N 426.973 4.038 0 50 IIAA CN(CC(=O)N1c2ccc(Cl)cc2NC(=O)c2ccccc21)C[C@@H](O)c1ccccc1 16672135 KOSUCWLJZHEIQK-JOCHJYFZSA-N 435.911 4.236 0 50 IIAA CSCC[C@H](NC(=O)CC1(Cn2cccc2)CCCCC1)c1nnc2ccccn12 409414324 PDJANJQNZNLMPO-IBGZPJMESA-N 425.602 4.482 0 50 IIAA Cc1ccc2nc(-c3ccccc3)cc(C(=O)N3CCn4c(nnc4C(F)(F)F)C3)c2c1 739816678 NHRZUXDDJLTMMP-UHFFFAOYSA-N 437.425 4.477 0 50 IIAA COc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)Nc5ncn(Cc6cccnc6)n5)(C4)C2)C3)cc1 1321128521 DPKTWYWZDJNFHK-WSQGFLFRSA-N 443.551 4.207 0 50 IIAA COc1ccc([C@@H](NC(=O)N[C@H](c2ccc(Cl)cc2)c2nccn2C)C(F)F)cc1 1875336253 AWBYXIJJFUOXIU-QZTJIDSGSA-N 434.874 4.477 0 50 IIAA COc1cc(C(=O)N2CC(=O)Nc3ccc(C)cc3[C@@H]2c2ccccc2)cc(OC)c1OC 1455379 IMPHUJKWTHQSKD-DEOSSOPVSA-N 446.503 4.205 0 50 IIAA CC(C)(C)OC(=O)n1cc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)c2ccccc21 2244311 JCSZSNGHUWGACF-IBGZPJMESA-N 438.480 4.347 0 50 IIAA CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)NCc3ccccc3)nc2s1 2877714 ZOVGOTKWSJXCCU-UHFFFAOYSA-N 439.562 4.070 0 50 IIAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3cc(CC(C)C)n[nH]3)C2)c(C)c1 11818946 WBAOPIDDUGZNLN-SFHVURJKSA-N 426.561 4.196 0 50 IIAA Cc1ccc(-c2ccc(/C=C(\NC(=O)c3ccccc3)C(=O)NC[C@H]3CCCO3)o2)cc1 12461968 SMZRUXPTMRSODN-LEYFIJQKSA-N 430.504 4.321 0 50 IIAA O=C(CC[C@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)NCCc1cccnc1 12510346 JBYMFMISPHHGJY-HHHXNRCGSA-N 427.548 4.079 0 50 IIAA CSc1ccc2cc(CNC[C@H](C)O)c(OCc3cc4c(cc3Cl)OCO4)nc2c1 12726532 DCWOBKUIZUVXBO-ZDUSSCGKSA-N 446.956 4.388 0 50 IIAA CCOC(=O)N1CCC(N2CCOc3ccc(CN4CCc5ccccc5C4)cc3C2)CC1 14956827 JEQKCIVHLHGWOP-UHFFFAOYSA-N 449.595 4.060 0 50 IIAA COc1ccc(C2=NN(C(=O)CCCC(=O)O)[C@@H](c3cccc(Cl)c3)C2)c(OC)c1 170612531 OVBYMVWGWKEBNN-LJQANCHMSA-N 430.888 4.290 0 50 IIAA CO[C@@H](C)c1noc(CN2CCN(c3cccc(OCc4ccccc4Cl)c3)CC2)n1 253415653 WGUDJDJFQIPDQL-KRWDZBQOSA-N 442.947 4.332 0 50 IIAA CC(=O)O[C@H]1C[C@H]2[C@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@@]2(C)C1 257348234 COKYYNCXGADZHN-XALQNHGYSA-N 434.573 4.434 0 50 IIAA COc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2sccc2C)cc1OCC1(C)COC1 299774516 DNDMRQJKEHEWFI-IBGZPJMESA-N 445.581 4.302 0 50 IIAA Cc1c(C2CC2)nc2ccc(Br)cc2c1C(=O)NC[C@H](C)N1CCCCC1=O 471113389 OQUSFGLLRSCYRH-ZDUSSCGKSA-N 444.373 4.314 0 50 IIAA Cc1oc(S(=O)(=O)N(C)C)cc1C(=O)NC1(Cc2ccc(Cl)cc2Cl)CCC1 2325820394 SGSQMKHURCHICK-UHFFFAOYSA-N 445.368 4.040 0 50 IIAA COc1cccc(S(=O)(=O)NCc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)c1 630831 WYURXELJKWCTIM-UHFFFAOYSA-N 430.913 4.079 0 50 IIAA aggregator O=C(CSc1nc2ccccc2o1)Nc1ncc(Br)cc1Br 855556 JIPYFUVICOIRGW-UHFFFAOYSA-N 443.120 4.479 0 50 IIAA CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(CC)cc2)cc(Cl)c1O 1110201 SWLMGKVHMOQYJS-LJQANCHMSA-N 429.904 4.273 0 50 IIAA CCN(CC)C(=S)SCCC(=O)NC(=O)Nc1ccc(C)cc1Br 2983204 XOVPVEGBXAALQW-UHFFFAOYSA-N 432.409 4.156 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)C)Cc2c(Cl)cccc2Cl)cc1 3005592 HLNCVRZBKMYTDN-UHFFFAOYSA-N 443.396 4.407 0 50 IIAA O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1cccc(F)c1 9846605 CRHIUWDZWJRBTJ-UHFFFAOYSA-N 432.904 4.309 0 50 IIAA COc1ccc(CN(C)CC2CCN(CCc3cccc(F)c3)CC2)c(OC)c1OC 12467441 IBXBOGLIGASKGC-UHFFFAOYSA-N 430.564 4.238 0 50 IIAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCCCC4)cc3N2)cc1OC 12846770 ZKGQFIBTJCMIIB-RDTXWAMCSA-N 438.450 4.187 0 50 IIAA O=C1N[C@H](c2ccc(Cl)c(Cl)c2)[C@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1 13597312 TVXBNNHLJSPBRH-CPUCHLNUSA-N 433.213 4.097 0 50 IIAA O=C([C@@H]1COc2ccccc2O1)N1CCC[C@@H](c2ncncc2-c2ccccc2Cl)C1 19774173 VXDXTTBPYAFTML-ZHRRBRCNSA-N 435.911 4.343 0 50 IIAA Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)c2ccc(Oc3ccccc3)cc2)C1 19952452 CNDSLTVKPXKMRN-IBGZPJMESA-N 440.521 4.367 0 50 IIAA Cc1nn(-c2ccc(N3CCCCC3)nn2)c2c1[C@H](c1ccccc1OC(C)C)CC(=O)N2 65363310 FJWUXJSOBXSJEM-IBGZPJMESA-N 446.555 4.222 0 50 IIAA COc1ccccc1-c1cc(C(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@@H]32)[nH]n1 225411982 PTXIOAJNXSNJKH-HUFIRRDGSA-N 432.568 4.121 0 50 IIAA CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 254703007 LMRPLLZUGUXFDJ-KEPANYARSA-N 448.600 4.022 0 50 IIAA O=C(NC[C@@H]1COc2ccccc2C1)N1CCC[C@H](c2nc(-c3cccc(F)c3)no2)C1 726703362 WKFFNWLGYWJOGH-APWZRJJASA-N 436.487 4.016 0 50 IIAA O=C(CCc1nnc(-c2cc3ccccc3o2)o1)N[C@H](Cc1ccccc1)Cc1cnc[nH]1 1875254844 TTYPAAAKOXQFML-LJQANCHMSA-N 441.491 4.109 0 50 IIAA CCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)cc1 1073107 QVKUQUCXTYGNLI-UHFFFAOYSA-N 438.505 4.225 0 50 IIAA COc1ccccc1N(CC(=O)Nc1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1 1148349 YXFGBVDIZNBALJ-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA COc1ccc(/C=C2\SC(=O)N(CCC(=O)Nc3ccc(C)cc3)C2=O)cc1OC 1210109 MECATYCUNYVSMD-UYRXBGFRSA-N 426.494 4.077 0 50 IIAA C[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C12CC3CC(CC(C3)C1)C2 4075812 BSKFZWHCIZKYAN-OQOKOFKUSA-N 430.614 4.196 0 50 IIAA C[C@@H](NC(=O)c1cc(-c2ccccn2)nc2ccc(Br)cc12)[C@H]1CCCO1 6427790 HQROLVLIUKWAKJ-ZUOKHONESA-N 426.314 4.357 0 50 IIAA COc1ccc(N(C(=O)c2ccccc2OC)S(=O)(=O)c2ccc(Cl)cc2)cc1 9971663 BPNHZJRDYHERAB-UHFFFAOYSA-N 431.897 4.393 0 50 IIAA COc1ccc(CNCc2cc(F)ccc2C)cc1OC[C@H](O)CN1CCCCCCC1 11816861 YQAAGTWBDVCENO-XMMPIXPASA-N 444.591 4.438 0 50 IIAA O=C1NCCCC[C@@H]1N(Cc1ccc(OC2Cc3ccccc3C2)cc1)C(=O)c1ccco1 12052192 SIVMBXQFRHZRBB-DEOSSOPVSA-N 444.531 4.137 0 50 IIAA C[C@H](Cc1ccc2c(c1)OCO2)c1cc(C(=O)N(C)Cc2ccc3nsnc3c2)on1 14978694 APPMDORNTFCALM-CYBMUJFWSA-N 436.493 4.026 0 50 IIAA CN(C)CCCN(CC1CCN(C2Cc3ccccc3C2)CC1)C(=O)c1cccs1 15064749 POAXXUWWHXQJLI-UHFFFAOYSA-N 425.642 4.021 0 50 IIAA COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cc(Cl)ccc1O 16269665 MGFRJSJDESDPCX-UHFFFAOYSA-N 429.723 4.252 0 50 IIAA CCc1cccc(C)c1NC(=O)Cn1nc(-c2ccc(C)c(NC(=O)C(C)C)c2)ccc1=O 16651333 YFUROOSGGBYGKG-UHFFFAOYSA-N 446.551 4.323 0 50 IIAA CCCCc1ccc(-c2csc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)c2C(N)=O)cc1 17094933 MUTNEVJPMSBXMB-SJORKVTESA-N 426.538 4.462 0 50 IIAA CCCOC[C@@H]1C[C@]2(C[C@@](C)(c3csc(Nc4ccc(C)cc4)n3)OC2=O)C(=O)O1 17160021 OJZZYARVTZJEFS-SSKFGXFMSA-N 430.526 4.086 0 50 IIAA biogenic O=C(NCc1ccncc1)[C@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2 20714554 HPYZTDAPNRHOAG-XMMPIXPASA-N 425.532 4.450 0 50 IIAA CO[C@@H](C(=O)Nc1ccnn1C1CCN(CCCc2ccccc2)CC1)c1ccccc1 20774568 NTMJGOXSKULUQC-RUZDIDTESA-N 432.568 4.479 0 50 IIAA CC1(C)O[C@H]2[C@H](O)O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2O1 38991662 NRCVVYSZYAHOMW-ZGFBMJKBSA-N 432.516 4.232 0 50 IIAA Cc1cccc(N2CCN(Cc3nc4ccccc4c(=O)n3-c3ccc(F)cc3)CC2)c1C 55545136 JUTDCTWEXSDPFE-UHFFFAOYSA-N 442.538 4.464 0 50 IIAA Cc1nn(-c2ccc(Cl)c(Cl)c2)c(NC(=O)N2CCC3(CC2)OCCO3)c1C 170630713 LIWODYIIYWJPKJ-UHFFFAOYSA-N 425.316 4.167 0 50 IIAA Cc1ccccc1CN1CCC(NC(=O)COc2ccc(Oc3ccccn3)cc2)CC1 170637866 ZZUMCGDDGUHWQP-UHFFFAOYSA-N 431.536 4.342 0 50 IIAA Cn1ccnc1COc1ccc(NC(=O)C2(CNC(=O)OC(C)(C)C)CCCC2)cc1 253429137 BSPNZUKLASBEGX-UHFFFAOYSA-N 428.533 4.023 0 50 IIAA Cc1cc(OC(=O)[C@H](c2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)ccc1Cl 257371813 FXLOIDRFKSYSIM-IJVNUPDKSA-N 447.918 4.348 0 50 IIAA O=C(c1cc(-c2ccc(F)cc2)nc2ccccc12)N1CCn2c(nnc2C(F)(F)F)C1 739818444 WTJZPPXIRAXLLO-UHFFFAOYSA-N 441.388 4.307 0 50 IIAA CC(C)c1nnc2ccc(N3CCC[C@@H](C(=O)Nc4ccc(Cl)cc4Cl)C3)nn12 952874628 QGDHSBFZMYASPP-CYBMUJFWSA-N 433.343 4.410 0 50 IIAA COc1cc(CN2CCOc3ccc([C@@H](O)Cc4ccccc4)cc3C2)cc(OC)c1OC 12131719 ITXBDTJDHXOMDP-QHCPKHFHSA-N 449.547 4.383 0 50 IIAA COc1ccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 13402876 VDBLVRYVMHZAPX-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA O=C(COc1ccc(-c2ncccn2)cc1CN1CCCCCC1)NCc1cccc(F)c1 15003892 GHODCEVBISPEGP-UHFFFAOYSA-N 448.542 4.354 0 50 IIAA CCN(CC)[C@H]1CCN(Cc2cn(Cc3ccccc3)nc2-c2ccc3c(c2)OCO3)C1 22919629 MXDLGZVZHNIDQF-QHCPKHFHSA-N 432.568 4.243 0 50 IIAA O=C1CC[C@@H](CCNCc2cc3c(cc2Cl)OCO3)N1C[C@H]1C[C@H]2C=C[C@H]1C21CC1 104319120 PBISTRGZOAVDPU-AKHDSKFASA-N 428.960 4.142 0 50 IIAA CCO[C@H](CNC(=O)[C@@H](CCSC)NC(=O)c1ccccc1Cl)c1ccccc1 170615155 HFGOJHAFDMKNOF-WOJBJXKFSA-N 434.989 4.086 0 50 IIAA O=C(COc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)c1ccc(Cl)cc1 239038467 DGOVMYSXRBQODL-IKRAPHRESA-N 433.891 4.159 0 50 IIAA O=C(Cc1csc(-c2ccccn2)n1)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21 263585529 JQUCAZIAYCHXDH-PKWOTWBQSA-N 434.609 4.169 0 50 IIAA biogenic CCn1c2ccccc2c2cc(CN(C)C(=O)c3cc(C)c4c(O)nc(O)nc4n3)ccc21 1330269749 FEHIHBUSEDQFRW-UHFFFAOYSA-N 441.491 4.144 0 50 IIAA O=S(=O)(c1cccc(-c2n[nH]c(-c3cccc(Br)c3)n2)c1)N1CCCCC1 1775996403 WSLOSPCHKBGINQ-UHFFFAOYSA-N 447.358 4.076 0 50 IIAA O=C(N[C@@H]1CCC[C@H]2CN(C(=O)c3ncccc3Cl)C[C@@H]21)c1cc2ccoc2cc1F 1875326910 KOZKDVXPXYNEPV-URLQWDBASA-N 441.890 4.291 0 50 IIAA CC[C@@H](C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1 676840 LVELBPNWOUGWAI-OAHLLOKOSA-N 443.525 4.315 0 50 IIAA O=C1[C@H](N2C(=O)c3ccccc3C2=O)[C@H](c2ccccc2)N1c1ccc(Br)cc1 1189378 NKDLLUMNWOVTBB-VQTJNVASSA-N 447.288 4.202 0 50 IIAA O=C(Nc1nc(-c2cccs2)cs1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 1196405 XZTHDYTWCKVIQR-UHFFFAOYSA-N 433.580 4.299 0 50 IIAA aggregator COc1ccc(Cl)cc1N(CC(=O)Nc1cc(Cl)cc(Cl)c1)S(C)(=O)=O 1198276 VXFSTYDSUQSPDC-UHFFFAOYSA-N 437.732 4.060 0 50 IIAA CCNS(=O)(=O)c1ccc(NC(=S)Nc2ccc(Br)cc2Cl)cc1 2858518 ANBPDUPFBQDIRZ-UHFFFAOYSA-N 448.795 4.210 0 50 IIAA CCCCNc1nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nc(N(C)C)n1 2886279 YVJKEKUCDSNYTF-UHFFFAOYSA-N 429.377 4.187 0 50 IIAA Cc1ccc(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c(C)c1 3612552 DACMODIKTCWJTG-UHFFFAOYSA-N 438.549 4.287 0 50 IIAA Cc1nc(C(=O)NCCOc2cccc(CN(C)Cc3cccc4cccnc34)c2)cs1 12039487 NCCYUSBAMSXSMH-UHFFFAOYSA-N 446.576 4.441 0 50 IIAA CN(Cc1ccc(OC[C@H]2CCCN(C(=O)Cc3ccsc3)C2)cc1)Cc1ccon1 12331179 ZTZTWNVRRMKDIR-NRFANRHFSA-N 439.581 4.228 0 50 IIAA CC1=C(C(=O)Nc2cc(C)cc(C)c2)[C@H](c2ccccc2Br)NC(=S)N1 12377818 BFLXQDHCEOVVJD-SFHVURJKSA-N 430.371 4.497 0 50 IIAA COc1ccc(N[C@@H]2CCCN(C(=O)CCc3nc4ccccc4s3)C2)cc1OC 12448769 YCXQQSUDLOMXEC-QGZVFWFLSA-N 425.554 4.349 0 50 IIAA Cc1ccc2nc3s/c(=C/c4coc(-c5ccc(Cl)c(C(=O)O)c5)c4)c(=O)n3c2c1 13897977 OFATZKCORKXYLH-UFWORHAWSA-N 436.876 4.377 0 50 IIAA Cc1cc(=O)c(C(=O)N2CCC[C@@H](C)C2)c(CCc2ccccc2)n1Cc1ccncc1 15072714 QRHYOKPOWYNICO-HXUWFJFHSA-N 429.564 4.257 0 50 IIAA COc1ccc(OC)c(NC(=O)N(C)C[C@H]2CCCN(CCc3ccccc3OC)C2)c1 15073110 BZQOQRRKNJXPSI-LJQANCHMSA-N 441.572 4.131 0 50 IIAA COc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3cn(C)nc3C)nc21 20605205 JQPCENBQUCUKID-UHFFFAOYSA-N 429.452 4.098 0 50 IIAA CC(C)N1CCC(N2CCN(Cc3cccc(Oc4ccccc4)c3)C[C@@H]2CCO)CC1 22851228 SDPAXHSLKDBUAC-VWLOTQADSA-N 437.628 4.220 0 50 IIAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc3ccccc3n2)CN1CCC1=C(C)CCCC1(C)C 55098893 ULFMEPHGOMTZIK-YKSBVNFPSA-N 449.595 4.497 0 50 IIAA COC(=O)c1cccc(C(=O)N[C@H](C)c2nc(-c3ccc(Br)cc3)c[nH]2)c1 170606016 BQJUALSJFLMYKQ-GFCCVEGCSA-N 428.286 4.117 0 50 IIAA FC(F)(F)Cn1cnc([C@@H]2COCCN2c2ncnc3sc(-c4ccccc4)cc23)n1 241923268 UEMBSCHVTYKAPH-HNNXBMFYSA-N 446.458 4.090 0 50 IIAA CCOC(=O)c1sc2nc(CN3CCCCC3)nc(N3CC(C(F)(F)F)C3)c2c1C 253428405 JQCLRHYKIROELO-UHFFFAOYSA-N 442.507 4.161 0 50 IIAA Cc1ccc(-c2nn(-c3ccccc3)cc2CNC(C)(C)CCN2CCN(C)CC2)cc1 472151312 FZZZPNZTWBOLKO-UHFFFAOYSA-N 431.628 4.353 0 50 IIAA Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4c(C)nn(C)c4C)c3N2)cc1 884613 YVRVWQWDVHYAEL-RBUKOAKNSA-N 446.477 4.132 0 50 IIAA Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)n1 1061688 MZNJXZDQDUYAJS-UHFFFAOYSA-N 446.942 4.048 0 50 IIAA C[C@H](NC(=O)c1cc(-c2cccnc2)nc2ccc(Br)cc12)[C@H]1CCCO1 1073727 LGZNFBJQPHHABD-RNODOKPDSA-N 426.314 4.357 0 50 IIAA Cc1cc(NC(=O)[C@@H]2CC(c3cccc(Br)c3)=NO2)n(-c2ccccc2)n1 1126289 XWBHJHRCAFWTRG-SFHVURJKSA-N 425.286 4.075 0 50 IIAA COC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1c(C)cc(C)cc1C 1152970 YHJVGYHAJZXFNR-QFIPXVFZSA-N 430.508 4.265 0 50 IIAA Cc1ccc(S(N)(=O)=O)cc1NC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 8590091 HWIALNFHRFEAEH-UHFFFAOYSA-N 440.308 4.165 0 50 IIAA Cc1ccc(NC(=O)COc2ccc(/C=C3/NC(=O)N(c4ccccc4)C3=O)cc2)cc1 9260689 SNTWHGCTSLPSSA-PXLXIMEGSA-N 427.460 4.110 0 50 IIAA Cc1ccccc1CCN1CCC(CN(C(=O)[C@H](C)N2CCCC2=O)C2CCCC2)CC1 11878652 WLWAKGMZFUDWPM-QFIPXVFZSA-N 439.644 4.032 0 50 IIAA COc1cccc(N2C[C@@H]3C[C@@H](c4cccn4-c4ccc(Cl)cn4)N4CCC[C@@]34C2=O)c1 11945493 UWJCRZBBNILLMF-WVBBGBOVSA-N 448.954 4.477 0 50 IIAA C[C@@H](CN1CCC2(CC1)C[C@H]2C(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1 12203295 HIFKRXUOZDUXHG-OZXSUGGESA-N 431.624 4.237 0 50 IIAA Cn1ccnc1[C@@H]1CCCCN1Cc1c(C(=O)N2CCCCCCC2)nc2sccn12 12433955 JQFZEIRIELRPKR-SFHVURJKSA-N 440.617 4.263 0 50 IIAA CN(C[C@@H]1CCCCO1)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 12586223 IOAYDVDREFLQSZ-SANMLTNESA-N 436.596 4.414 0 50 IIAA COc1ccc(CCN[C@@H]2CCCN(c3nc(C)c4ccc(C)cc4n3)CC2)cc1OC 14977475 UFVQQKYQEDXPAM-OAQYLSRUSA-N 434.584 4.455 0 50 IIAA CC[C@H](C)NCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)CN[C@@H](C)CC)c1Cl 16225868 JJALUAKPVYXZBL-RYUDHWBXSA-N 436.906 4.012 0 50 IIAA O=C1C[C@@H](C(=O)NCCN2Cc3ccccc3O[C@@H](c3ccsc3)C2)c2ccccc21 19938966 RIEMAORHGKLVAL-ZJSXRUAMSA-N 432.545 4.170 0 50 IIAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN(Cc1ccncc1)C[C@@H]1CCC(=O)N1 55368868 WYMAQXRSFLBIRQ-IBGZPJMESA-N 444.457 4.345 0 50 IIAA COc1ccc(-c2cc(N3CCC[C@@H](NC(=O)c4cc(F)ccc4Cl)C3)[nH]n2)cc1 169753681 UAOKWSPTCRGZDL-MRXNPFEDSA-N 428.895 4.277 0 50 IIAA Cn1ccnc1N1CCN(C(=O)c2c3c(nc4ccccc24)/C(=C\c2ccccc2)CC3)CC1 448251684 HQLNSMAHISUSEL-VZCXRCSSSA-N 449.558 4.418 0 50 IIAA CN(C(=O)[C@H]1CC(=O)c2ccccc21)c1cccc(NC(=O)[C@@H]2CC(=O)c3ccccc32)c1 475243110 DMYITYDMIUHSIY-PKTZIBPZSA-N 438.483 4.328 0 50 IIAA C[C@@]1(c2ccc(C(F)(F)F)cc2)CCCN1C(=O)[C@@H]1CCCN(C(=O)c2ccncc2)C1 1438538203 IWVFNZQJELZKNH-JPYJTQIMSA-N 445.485 4.490 0 50 IIAA COc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1Cl 983511 ULVXWUQZLNUUEA-UHFFFAOYSA-N 430.913 4.426 0 50 IIAA CCCc1cc(=O)oc2cc(O[C@H](C)C(=O)NCC3CCC(C(=O)O)CC3)c(Cl)cc12 2114440 BXLNVDYRMWRFQD-WLYUNCDWSA-N 449.931 4.173 0 50 IIAA biogenic COc1cc(C(=O)N(CCc2ccccc2)C2=C[C@H]3CC[C@@H](C2)N3C)cc(OC)c1OC 4257203 JSBSWTSUJPJWAN-RTWAWAEBSA-N 436.552 4.148 0 50 IIAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(C(C)=O)n[nH]2)c(F)c1 11663317 FUWPLVBIFREPNG-HSZRJFAPSA-N 432.455 4.029 0 50 IIAA COc1ccc(CNCCc2ccccc2)cc1OC[C@H](O)CN1CCCCCCC1 12076665 FCCTYAQHGSLIAT-XMMPIXPASA-N 426.601 4.033 0 50 IIAA COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)c(OC)c1C 13896070 XYEHQFLOBKDPNR-YBFXNURJSA-N 440.521 4.304 0 50 IIAA CN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(Cc1ccccc1C(F)(F)F)CC2 14732783 NMAGUGYLBQJDOE-UHFFFAOYSA-N 431.458 4.134 0 50 IIAA CCC(CC)CN1CCN(c2cccc3c2C(=O)N(CCc2cccc(F)c2)C3=O)CC1 15005752 LWUWWPRVPANDTM-UHFFFAOYSA-N 437.559 4.223 0 50 IIAA COc1ccc(C(=O)[C@H]2CCCN(C3CCN(CCc4ccccc4)CC3)C2)c(OC)c1 19229319 QORUNDRZDQDJBS-QFIPXVFZSA-N 436.596 4.306 0 50 IIAA COc1ccc(C(=O)[C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(OC)c(OC)c4)=NN23)cc1 25583606 GPDGTDNZWKLQIW-LVXARBLLSA-N 444.487 4.465 0 50 IIAA COc1ccccc1-n1cc(CN[C@H]2CCCN(c3ccc(C(F)(F)F)cn3)C2)cn1 39541893 ADMCPVXWVFUHIT-SFHVURJKSA-N 431.462 4.053 0 50 IIAA CC[C@]1(C(=O)c2ccc(F)cc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@]21C(=O)OC 229876951 BCBIYPMOHATPKE-MAODMQOUSA-N 447.256 4.043 0 50 IIAA NC(=O)Cn1c(SCC/C=C/c2ccc(Br)cc2)nnc1-c1cccs1 1875259201 NVAQVXXJCSFGOC-DAFODLJHSA-N 449.399 4.450 0 50 IIAA COC(=O)c1c(C)[nH]c(-c2csc(=NCC(F)(F)c3ccc(F)cc3F)[nH]2)c1C 1875305183 KXOVXPQJUXWWJE-UHFFFAOYSA-N 427.423 4.446 0 50 IIAA O=C(N[C@H](CO)c1cc(F)c(F)c(F)c1)c1cnn(-c2ccc(Cl)cc2Cl)c1 2325706951 OBRKUVYYLQYGDP-OAHLLOKOSA-N 430.213 4.060 0 50 IIAA CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(C(F)(F)F)n2)sc(C)c1C 1059075 SIERPTBDEMSUAY-UHFFFAOYSA-N 433.477 4.390 0 50 IIAA O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1(c2ccccc2)CCCC1 1143311 MULFUTCPRVFKPC-UHFFFAOYSA-N 427.551 4.394 0 50 IIAA COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3)cc2)c1 1161312 XLPXEBVCGPIOFN-OVCLIPMQSA-N 438.505 4.157 0 50 IIAA CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1ccccn1 2397235 VOFOYCGHQUZBRH-UHFFFAOYSA-N 432.347 4.162 0 50 IIAA CCOC(=O)[C@]1(Cc2ccccc2F)CCCN(C(=O)c2cc(-c3ccsc3)n[nH]2)C1 11664575 LBXLAQJMVDJKCG-QHCPKHFHSA-N 441.528 4.306 0 50 IIAA O=C1NCCCC[C@@H]1N(Cc1cccc(OCCc2ccsc2)c1)C(=O)c1ccccn1 12055241 LQGADOVBWFHXJU-QHCPKHFHSA-N 449.576 4.076 0 50 IIAA Cc1ccc(C(=O)Nc2ccc(N3CCC(NCc4cc(C)n(C)n4)CC3)cc2)c(C)c1 12243015 XBHVEVGLZOEASS-UHFFFAOYSA-N 431.584 4.356 0 50 IIAA COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccccc3)nn2[C@H]1c1ccccn1 13124777 DHBWJZALVDMLAJ-QFIPXVFZSA-N 438.491 4.276 0 50 IIAA CCn1c(SCC(=O)Nc2nccs2)nnc1[C@@H](C)Oc1ccc(F)cc1Cl 19635047 DDVSHFSUZHTFAB-SNVBAGLBSA-N 441.941 4.418 0 50 IIAA O=C(c1ccc2ccccc2n1)N1CC[C@H]2[C@H](CCC(=O)N2CCc2ccccc2F)C1 19739730 MOHKLLPCTANQOO-YKSBVNFPSA-N 431.511 4.070 0 50 IIAA Cc1cccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCC(C)CC3)c3ccccc32)c1C 20417839 DLTDQYUKNPUUCH-UHFFFAOYSA-N 431.536 4.129 0 50 IIAA COc1ccc(OC)c([C@@H](O)Cn2ccn3nc(-c4ccc(C(C)C)cc4)cc3c2=O)c1 169758083 XMJXOCOGHKWAPK-QHCPKHFHSA-N 433.508 4.037 0 50 IIAA COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2C(=O)OC(C)(C)C)cc1 214487064 WTLIRKDJWDADOA-DZFGPLHGSA-N 441.480 4.200 0 50 IIAA Cc1cnc(O)n1-c1ccc(C(=O)NCc2ccc(N3CCCc4ccccc43)nc2)cc1 1875352520 KGQRVVUNWWPYOE-UHFFFAOYSA-N 439.519 4.296 0 50 IIAA COc1ccc(OC)c(NC2=C(Cl)C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c1 939628 PTQJHKBHEABVEX-UHFFFAOYSA-N 426.778 4.158 0 50 IIAA COc1cccc(N(CC(=O)Nc2ccc(F)cc2F)S(=O)(=O)c2ccc(C)cc2)c1 1138521 YXTWATMFVHCBIZ-UHFFFAOYSA-N 446.475 4.116 0 50 IIAA O=C(NC[C@H]1CCCO1)c1ccc2c(c1)C(=O)N(c1ccccc1-c1ccccc1)C2=O 1207915 JEXAHZLJMUAOTI-LJQANCHMSA-N 426.472 4.063 0 50 IIAA COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC2CCC(C)CC2)cc1Br 1226006 CTUUDXHSUQTTQF-FOJHUIRUSA-N 437.334 4.208 0 50 IIAA COC(=O)Cc1c(C)c2ccc(OCc3ccc(Br)cc3F)cc2oc1=O 2150028 WSVBYOVEMGHQFE-UHFFFAOYSA-N 435.245 4.298 0 50 IIAA biogenic Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 2859043 VNXAHXTZXYEPOG-UHFFFAOYSA-N 442.971 4.312 0 50 IIAA COCCN(Cc1cccc(-n2cccn2)c1)CC1CCN(Cc2ccccc2F)CC1 11753498 HZMFJHKICZGJPB-UHFFFAOYSA-N 436.575 4.372 0 50 IIAA Cc1nn(C)c(Cl)c1CN1CCOc2ccc([C@@H](O)CCc3ccccc3)cc2C1 12132417 FLJVKWCNDRMXKA-QFIPXVFZSA-N 425.960 4.443 0 50 IIAA COc1ccc(C(=O)N(CC2CCC2)C[C@H]2CCCO2)cc1OC1CCN(C(C)C)CC1 12193085 QGRONJJNDQAYGH-HSZRJFAPSA-N 444.616 4.368 0 50 IIAA C[C@H]1CN(C(=O)c2cc3cc(C4(O)CCN(CC(C)(C)C)CC4)ccc3o2)C[C@@H](C)O1 12452717 MIRHHWGSFKYYFO-HDICACEKSA-N 428.573 4.012 0 50 IIAA CCC(=O)Nc1cc(-c2ccc(=O)n([C@H](C)C(=O)Nc3cccc(C)c3C)n2)ccc1C 16647715 DBZPOEQJMNUHIL-GOSISDBHSA-N 432.524 4.384 0 50 IIAA CCn1c(CN(CCOC)C[C@H]2CCCN(C3Cc4ccccc4C3)C2)nc2ccccc21 19222990 UNSBLPXESLAUPH-JOCHJYFZSA-N 446.639 4.384 0 50 IIAA Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)cc(C(=O)N2CCCCC2)c2ccccc21 20395669 CGEIYSRDAIGJBT-UHFFFAOYSA-N 437.927 4.228 0 50 IIAA COc1ccccc1-c1noc(C2CN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)C2)n1 227155101 PCXHMTVQAXUSSC-UHFFFAOYSA-N 447.516 4.200 0 50 IIAA CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C[C@@H](c1cccc2ccccc12)n1cccc1 263586818 YHDPEDSRNQJLQE-UIOOFZCWSA-N 437.543 4.320 0 50 IIAA biogenic COC(=O)c1cn(C[C@H](c2ccccc2Cl)c2c[nH]c3ccccc23)cc2c(=O)[nH]nc1-2 263587151 CSYXPVPTRXOGPH-QGZVFWFLSA-N 446.894 4.430 0 50 IIAA Cc1nc(N2CCC(C(=O)NCc3ccc(C(F)(F)F)cc3)CC2)cc(C(F)(F)F)n1 263615374 CBUQVYOLSVBBGH-UHFFFAOYSA-N 446.395 4.355 0 50 IIAA Cc1ccccc1-n1ncc(C(=O)Nc2cc([C@H]3CCCOC3)nn2C)c1C(F)(F)F 468607260 BRWADALFWDKNBF-AWEZNQCLSA-N 433.434 4.079 0 50 IIAA O=C(N[C@H](CO)C[C@@H](O)c1ccccc1)N[C@@H]1CCC[C@H]1c1ccc(C(F)(F)F)cc1 1875338649 FRSCAZGQIQNECJ-UWHLTILDSA-N 436.474 4.125 0 50 IIAA CCc1ccc([C@@H](C)CC(=O)N[C@@H](Cc2ccc(Br)cc2F)C(=O)O)cc1 2325876459 WECUJJHXCPFRND-DJJJIMSYSA-N 436.321 4.456 0 50 IIAA O=C(C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21)c1ccncc1 1066599 FAFLETPCEABTLT-JOCHJYFZSA-N 427.287 4.396 0 50 IIAA CCOc1ccc(-c2nnc(SCC(=O)Nc3ccccc3-c3ccccc3)n2N)cc1 2374102 DTDHDOODGLURIE-UHFFFAOYSA-N 445.548 4.455 0 50 IIAA COc1ccccc1CNC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 2884109 PSTPDBGPSJFBBQ-UHFFFAOYSA-N 438.549 4.351 0 50 IIAA Cc1ccc([C@H]2Nc3ccccc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)o1 8587515 MNOOVRNGPIWJDI-OAQYLSRUSA-N 438.487 4.111 0 50 IIAA in-vitro CCOc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)c3ccccc3)c2=O)cc1 8591872 UBBJEEQSGZYNRB-UHFFFAOYSA-N 434.517 4.112 0 50 IIAA CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1ccc(Cl)cc1)CC2 14535585 RZKGUCAICFXVNH-UHFFFAOYSA-N 440.975 4.190 0 50 IIAA CC(C)=CCN1CCC([C@]2(Cc3ccccc3Cl)NC(=O)N(CC3CC3)C2=O)CC1 14994227 MZQTYYPHDGMUOZ-DEOSSOPVSA-N 429.992 4.261 0 50 IIAA COCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cccc(OC(F)F)c3)nc21 20605642 VXZYQJSPEFYZAQ-UHFFFAOYSA-N 447.385 4.388 0 50 IIAA CCCCCCOc1ccc(N2C(=O)C[C@@H](N3CCN(Cc4ccccc4)CC3)C2=O)cc1 22972400 VPDJBHYOCJXJRQ-RUZDIDTESA-N 449.595 4.095 0 50 IIAA C=CC(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)C=C)ccc1C21OC(=O)c2ccccc21 25783404 GTQZGVDHWVBMOJ-UHFFFAOYSA-N 440.407 4.437 0 50 IIAA CC[C@H](CNC(=O)Nc1ccc(NC(=O)NC[C@@H]2CCCO2)cc1)Oc1ccccc1F 483637618 HXVJGZTVJUAMQY-MOPGFXCFSA-N 444.507 4.105 0 50 IIAA Cc1ccc(Cl)c(OC[C@@H](O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)c1 1875290011 GPZCUSQUWCACME-CYFREDJKSA-N 438.911 4.009 0 50 IIAA C[C@H](c1noc(-c2ccc3c(=O)n4c(nc3c2)CCC4)n1)c1nc2ccccc2n1C(F)F 2325736007 BVBWDJQSSGDWGP-GFCCVEGCSA-N 448.433 4.289 0 50 IIAA COc1ccc(Cl)cc1NC(=O)Cn1nc(C(F)(F)F)c(Br)c1C 826494 KQARXMOSEWJQKX-UHFFFAOYSA-N 426.620 4.274 0 50 IIAA COc1cccc(C(=O)N[C@H](NC(=S)Nc2ccc(C)cc2)C(Cl)(Cl)Cl)c1 1232959 KWTBOCIPBHQPTH-MRXNPFEDSA-N 446.787 4.416 0 50 IIAA Cc1ccc(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)c(Cl)c1 9685340 QJDVOMDNBMNOMJ-UHFFFAOYSA-N 437.993 4.421 0 50 IIAA Cc1ccc(CN2CCC(Oc3ccc(C(=O)NCCN(C)C)cc3Cl)CC2)cc1C 12021314 CQOUTEBSRZAJFI-UHFFFAOYSA-N 444.019 4.292 0 50 IIAA COc1cccc(OC)c1CN1CCOc2ccc([C@@](C)(O)COc3ccccc3)cc2C1 12200205 ICBPPIYZLCFWLK-MHZLTWQESA-N 449.547 4.385 0 50 IIAA CCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN(Cc1ccc(O)cc1)CC2 14752975 YDGMKXGBDHJPDP-UHFFFAOYSA-N 443.547 4.364 0 50 IIAA CCN1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccc(C)cc2)C1=O 16264768 VZKXNXCFUKWDSU-LDADJPATSA-N 426.494 4.077 0 50 IIAA CCCN(Cc1c(C(=O)N2CCN(C3CCCCC3)CC2)nc2ccccn12)CC1CC1 19741524 RRPYPOCULUHHPB-UHFFFAOYSA-N 437.632 4.047 0 50 IIAA CN(C)C(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccc(C(F)(F)F)cc1 52596097 KCDTUUNPGFSDRI-LPHOPBHVSA-N 448.514 4.405 0 50 IIAA Cc1nc(C(=O)NCC2(c3ccccc3Cl)CCOCC2)nn1-c1ccc(Cl)cc1 170621948 JNDNZIYJCVZISX-UHFFFAOYSA-N 445.350 4.361 0 50 IIAA Cc1ccc(NC(=O)c2c(NC(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)sc3c2CCC3)cc1 239347295 MQZBANPDYRXHMJ-KODHJQJWSA-N 436.533 4.259 0 50 IIAA CC(C)(C)N1C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3Cl)N3c4ccccc4C=C[C@H]3[C@@H]2C1=O 248259782 VVJOFZYHVPYVJR-TUFLPTIASA-N 434.923 4.207 0 50 IIAA CC(C)N(Cc1cccc(C(F)(F)F)c1)C(=O)NCCN1CCc2ccccc2C1=O 466861592 FFMQOXDBSMTBGO-UHFFFAOYSA-N 433.474 4.324 0 50 IIAA Cc1cccc(N2C[C@@H](C(=O)NCc3cccnc3Oc3cccc(F)c3)CC2=O)c1C 479040296 MMSFDWDEZRNXGS-IBGZPJMESA-N 433.483 4.299 0 50 IIAA C[C@@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(-c2ccncc2)cc1 780620599 TWURZDCRCMTLES-MWTRTKDXSA-N 428.492 4.286 0 50 IIAA CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(-n2nnnc2O)cc1 1875272780 QGVPZONWNOZRKF-UHFFFAOYSA-N 445.483 4.497 0 50 IIAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4cnn(C)c4)cc3n2)s1 655534 SWCJQYAGFVHQTK-UHFFFAOYSA-N 448.474 4.045 0 50 IIAA O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1)NC1CCCCC1 1153198 SRYLPXUGRGMFKV-UHFFFAOYSA-N 438.952 4.119 0 50 IIAA CCOc1ccccc1CN1CCC(Oc2ccc(C(=O)NCc3ccccn3)cc2)CC1 11937442 UOSBKQGYONISLU-UHFFFAOYSA-N 445.563 4.454 0 50 IIAA COc1cccc(CN2CCC[C@@H](c3ccnc(SCCN4CCCC4)n3)C2)c1OC 12217448 OYZIODDAVVDYRU-LJQANCHMSA-N 442.629 4.061 0 50 IIAA COC(=O)c1cccc(C(=O)N2CCC[C@@H](C(=O)c3ccc4c5c(cccc35)CC4)C2)c1 12718660 WSUKQRMRSSSVNI-OAQYLSRUSA-N 427.500 4.460 0 50 IIAA CC(C)CN1C(=O)N(CCc2ccccc2)C2(CCN(CCc3ccccc3)CC2)C1=O 14748758 LERZNQHJGLGZHK-UHFFFAOYSA-N 433.596 4.227 0 50 IIAA COc1ccccc1CCNC(=O)CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1 14883747 VZWFEAMNZOCANA-MHZLTWQESA-N 430.548 4.179 0 50 IIAA O=c1c2c3c(sc2ncn1CCCc1ccncc1)C[C@@H](NCc1cccc(F)c1)CC3 14992314 RBJYUZMBFRACJT-FQEVSTJZSA-N 448.567 4.272 0 50 IIAA CC(C)c1ccc(CN2CCc3nnc([C@H](NC(=O)c4ccoc4)C(C)C)n3CC2)cc1 14994063 RLJNOXRDVYBBRT-HSZRJFAPSA-N 435.572 4.180 0 50 IIAA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1sccc1C(=O)N1CCOCC1 16400568 WATRGQWJZFYYFJ-UHFFFAOYSA-N 449.891 4.229 0 50 IIAA O=C(CCc1ccccc1Cl)N1CCC[C@H](N2CCN(c3ccccc3F)CC2)C1 55576329 AAKUBMRUQXQRMN-FQEVSTJZSA-N 429.967 4.225 0 50 IIAA O=C(Nc1ccc(F)cc1)N[C@H]1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1 170642818 YIVAYPKFSACHLR-INIZCTEOSA-N 446.408 4.097 0 50 IIAA Cc1cc(OC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)cc2)ccc1Cl 239433487 XTNUHXVQLGCDKM-DVBWKPSCSA-N 433.891 4.425 0 50 IIAA COc1cc([C@@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C(C)C)ccc1O 253409701 MGMIHLULHLXKPY-QFIPXVFZSA-N 431.492 4.137 0 50 IIAA biogenic COC(=O)c1cn(C[C@@H](c2ccccc2)c2c(C)[nH]c3ccccc23)cc2c(=O)[nH]nc1-2 263588245 QTTIBODKTBVUSA-SFHVURJKSA-N 426.476 4.085 0 50 IIAA Cc1nn(-c2ccccc2)c(C)c1C(=O)N[C@@H]1CC2(CCN(C)CC2)Oc2ccccc21 301748396 IBHJGJOVICPRPS-JOCHJYFZSA-N 430.552 4.207 0 50 IIAA O=C(NCCc1cccc2cccnc12)N[C@H](Cc1ccccc1)C(=O)Nc1ccccc1 443531676 MHJLMUFODPTGFE-XMMPIXPASA-N 438.531 4.327 0 50 IIAA 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 498049256 DGPZKDQQKGWWSJ-YGTYWKFESA-N 432.557 4.354 0 50 IIAA O=C(NCc1csc(-c2ccc(C(F)(F)F)cc2)n1)[C@@H]1CC(c2cccnc2)=NO1 790699996 VGPAGVBWTUIVQQ-KRWDZBQOSA-N 432.427 4.033 0 50 IIAA O=C(c1ccc(-n2ccc(C(F)(F)F)n2)cc1)N1CCC([C@H](O)c2ccccc2)CC1 919964562 ZPZRVQXCOTWHJZ-OAQYLSRUSA-N 429.442 4.477 0 50 IIAA COc1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4ccccc4o3)cc2)cc1OC 1064992 NDVMGDHGFGTTQW-UHFFFAOYSA-N 447.516 4.317 0 50 IIAA CN(CC(=O)Nc1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 1163790 WGOQXIVSQLNUPR-UHFFFAOYSA-N 444.940 4.178 0 50 IIAA CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nc2sc3c(c2c1=O)CCCC3 2522393 ZLQXNMCALMHFKK-UHFFFAOYSA-N 444.578 4.349 0 50 IIAA C[C@H](c1nc2c3cnn(-c4ccccc4)c3ncn2n1)n1nc(C(F)(F)F)cc1C1CC1 2802284 FZQBKMJGASJIDG-GFCCVEGCSA-N 438.417 4.165 0 50 IIAA CS(=O)(=O)N(CC(=O)Nc1ccccc1Sc1ccccc1)c1ccc(F)cc1 2851779 LSXDTBUTMXSXKT-UHFFFAOYSA-N 430.526 4.382 0 50 IIAA O=C(Cn1c(=O)oc2ccccc21)Nc1nc(-c2ccc(Br)cc2)cs1 2867153 LJUKPQRQLPAARU-UHFFFAOYSA-N 430.283 4.119 0 50 IIAA O=C(Cc1cccs1)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@@H]1CCCO1 11953361 CJRDDVNUVZGURC-DEOSSOPVSA-N 438.637 4.178 0 50 IIAA CCc1nc(C)c(C(=O)N2CCCC[C@@H]2C(=O)Nc2cccc(-c3nnc(C)s3)c2)o1 12025755 YEKULAIUAJANDA-QGZVFWFLSA-N 439.541 4.006 0 50 IIAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccoc3C)o2)sc2c1CCCC2 16474697 VPPGFTXHRWWQDN-UHFFFAOYSA-N 447.538 4.486 0 50 IIAA O[C@@H](CN1CCN(Cc2ccccc2)CC1)CN1c2ccccc2Sc2ccccc21 19372252 PCQRDLBIHRUXQX-QFIPXVFZSA-N 431.605 4.468 0 50 IIAA O=S(=O)(c1ccc2ccccc2c1)N1CCN(Cc2ccccc2Br)CC1 19889725 ONQGYPSJTZZSOW-UHFFFAOYSA-N 445.382 4.109 0 50 IIAA Cc1cc(C)n(Cn2nc(C)c(NC(=O)c3ccc(OCc4c(C)noc4C)cc3)c2C)n1 20616207 MVTHEDUQIGIWGW-UHFFFAOYSA-N 448.527 4.255 0 50 IIAA COCc1ccc(CN2CCC(n3nccc3NC(=O)Nc3ccccc3OC)CC2)o1 20907294 XMZULHRPIVBWKM-UHFFFAOYSA-N 439.516 4.112 0 50 IIAA CC(C)CCn1ccc2c(NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]34)cccc21 334162806 ZQRVVLDYTGSQFM-RCZSKKKRSA-N 428.602 4.352 0 50 IIAA O=C(NC[C@@H](NC(=O)c1ccncc1Cl)c1ccc(Cl)cc1)c1ccncc1Cl 442846361 WDOPSSMAKBJYJK-GOSISDBHSA-N 449.725 4.338 0 50 IIAA O=C(Nc1ccc(Oc2ccc(Cl)nn2)cc1)C(=O)N1CCC[C@@H]1c1cccc(F)c1 733666186 YAEXJECWABQIQL-GOSISDBHSA-N 440.862 4.364 0 50 IIAA CCOc1cc(CN2C[C@@H](O)[C@H](Cc3ccc4ccccc4n3)C2)c(Cl)cc1OC 1529098544 HVLFLJZUSCMCNP-XMSQKQJNSA-N 426.944 4.331 0 50 IIAA Cc1cc(C)n(Cc2ccc(N3CCC4(CC3)OCCc3c4[nH]c4ccccc34)nc2)n1 1704312962 CNUABVCUYFBADY-UHFFFAOYSA-N 427.552 4.493 0 50 IIAA O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)C(c1ccccc1)c1ccccc1 724389 DUZPTCJWGDIBTN-UHFFFAOYSA-N 431.561 4.168 0 50 IIAA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4C)cc3n2)cc1 882136 YMZDAFVPWMAGTO-UHFFFAOYSA-N 431.521 4.173 0 50 IIAA COc1ccc(NC2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c(OC)c1 939240 BMGAHVYMACSPFF-UHFFFAOYSA-N 427.671 4.446 0 50 IIAA CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)Cc2c(F)cccc2Cl)cc1 1049076 DZQWIAIZTIHMMV-UHFFFAOYSA-N 426.941 4.471 0 50 IIAA COc1ccc2c(c1)c1nc3n(c(=O)c1n2CC(=O)c1ccc(Cl)cc1)CCS3 1427776 FTHALGRGYKLRPH-UHFFFAOYSA-N 425.897 4.002 0 50 IIAA CC(=O)N1CCc2nc3sc(C(=O)c4ccc(F)cc4)c(N)c3c(C(F)(F)F)c2C1 1431299 PPVDQJUTCPXVLG-UHFFFAOYSA-N 437.418 4.172 0 50 IIAA CCOC(=O)CCc1c(C)c2ccc(OCc3ccc(C(=O)OC)cc3)c(C)c2oc1=O 2151589 FKRPFIXJSBLHNP-UHFFFAOYSA-N 438.476 4.271 0 50 IIAA biogenic Cc1cc(C)cc(N2C(=O)C[C@H](SCC(=O)Nc3ccc(Br)cc3)C2=O)c1 2859515 CLMKFOPJRYIBKI-KRWDZBQOSA-N 447.354 4.070 0 50 IIAA CCn1cc(CN(CC2CCN(Cc3ccccc3F)CC2)C[C@@H]2CCCO2)c(C)n1 11844072 DIKZVMMSHCWWSI-DEOSSOPVSA-N 428.596 4.244 0 50 IIAA COc1cccc(C(=O)N(Cc2cccc(OC[C@@H]3CCOC3)c2)Cc2ccccn2)c1 11909443 RULLZIXARLUAEW-OAQYLSRUSA-N 432.520 4.348 0 50 IIAA COc1cccc(OC)c1CN1CCOc2ccc([C@](C)(O)COc3ccccc3)cc2C1 12200213 ICBPPIYZLCFWLK-HHHXNRCGSA-N 449.547 4.385 0 50 IIAA CCN(Cc1ccncc1)C(=O)c1cnn(-c2nccc(-c3cccs3)n2)c1C1CC1 12217893 SNQIPYLUDWYAOA-UHFFFAOYSA-N 430.537 4.326 0 50 IIAA CCOc1ccc(CN(CC)C[C@H]2CCCN(CCc3cccc(F)c3)C2)cc1CO 12386213 BIHWMLFAVTXFRB-HSZRJFAPSA-N 428.592 4.493 0 50 IIAA CCOc1cc(C(=O)N[C@@H](CC(=O)O)c2cccc(Cl)c2)cc(OCC)c1OCC 12411421 ZICRXIZYDJLYTO-KRWDZBQOSA-N 435.904 4.482 0 50 IIAA Cc1ccc(CN2C[C@@H]3C[C@@H](c4c(C)nn(-c5ccc(F)cc5)c4C)N4CCC[C@@]34C2=O)o1 14957847 YWVZMXCGZCOSIJ-CZZAQMAHSA-N 448.542 4.468 0 50 IIAA O=C(CCc1nnc(Cc2c[nH]c3ccccc23)o1)N1CCC[C@H](OCc2ccccc2)C1 15064468 ZRFBNWIVXLKMLO-NRFANRHFSA-N 444.535 4.282 0 50 IIAA CC[C@H](C)NCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)CN[C@H](C)CC)c1Cl 16225872 JJALUAKPVYXZBL-TXEJJXNPSA-N 436.906 4.012 0 50 IIAA COc1ccc(CN2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)c(OC)c1 19904708 YRLIGRONCZURLA-UHFFFAOYSA-N 430.548 4.180 0 50 IIAA CCCCS[C@H]1CC(=O)N(c2ccc(N3C(=O)C[C@@H](SCCCC)C3=O)cc2)C1=O 101345637 YDXRWCDASZUDBV-HDICACEKSA-N 448.610 4.017 0 50 IIAA O=S(=O)(N[C@H](Cn1cnc2ccccc21)c1ccc(F)cc1)c1cc(F)c(F)cc1F 170621857 RSTUYDQMMOOVDO-LJQANCHMSA-N 449.429 4.313 0 50 IIAA CN(c1ccc(Br)cn1)S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F 328590507 RRHOLMXPHGORBP-UHFFFAOYSA-N 429.645 4.341 0 50 IIAA Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CC[C@@H](n2cc(Cl)cn2)C1 461632601 FODKYWFLPOPDTQ-MRXNPFEDSA-N 432.908 4.385 0 50 IIAA 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)N5[O] 1772492768 HSNHEWPTHWDUDJ-YZDKHQPFSA-N 434.597 4.084 0 50 IIAA Cc1ccc(NC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)cc1O[C@@H](C)C(=O)O 1875257455 MARBNBPICPZLEE-AVRDEDQJSA-N 446.503 4.347 0 50 IIAA COc1ccc(-c2ccc(CCC(=O)N[C@@H](Cc3cccc(Cl)c3)C(=O)O)o2)cc1 2325877328 OUMFAYMDTASTAG-FQEVSTJZSA-N 427.884 4.353 0 50 IIAA CC(C)c1scnc1C(=O)N=[S@](C)(=O)C1CCN(C(=O)[C@H](C)c2ccccc2)CC1 2332238488 ATVLBOPFCMVFSG-XHDOVSQSSA-N 447.626 4.299 0 50 IIAA CC(C)c1ccccc1OCC(=O)N1CCN(C(=O)COc2ccccc2C(C)C)CC1 677023 UILNSCZYYVVFOG-UHFFFAOYSA-N 438.568 4.062 0 50 IIAA Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)sc3Cl)cc2)n1 955277 FBSHMGADGOJNDG-UHFFFAOYSA-N 443.337 4.206 0 50 IIAA CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)cc(Cl)c1O[C@@H](C)CC 1128126 XSJISPPSRXVFCV-ZRRZQRFHSA-N 427.906 4.125 0 50 IIAA COc1ccc(N/C=C2/C(=O)N(c3ccccc3OC)C(=O)c3ccccc32)cc1OC 1157503 YSMXQIBZOYLFEX-XDJHFCHBSA-N 430.460 4.352 0 50 IIAA O=C(COc1ccc(Br)cc1)Nc1ccc(I)cc1 1209847 ZNYIDORMESFXBV-UHFFFAOYSA-N 432.055 4.071 0 50 IIAA CS(=O)(=O)N(CC(=O)Nc1ccc(F)cc1F)c1cc(Cl)c(Cl)cc1Cl 2873236 LBFHOFXIKSWNPY-UHFFFAOYSA-N 443.686 4.330 0 50 IIAA CCOc1cc(C)ccc1OCc1nnc(SCC(=O)c2ccc(OC)cc2)n1C 2877003 VRRJMFVRYFKSMG-UHFFFAOYSA-N 427.526 4.085 0 50 IIAA CC(C)S(=O)(=O)c1ncc(CN2CCC[C@@H]2c2nccs2)n1Cc1ccccc1F 11661750 QNWBOXFYLPRILE-LJQANCHMSA-N 448.589 4.046 0 50 IIAA CCc1ccc(CN(C)C(=O)CC[C@@]2(Cc3ccc(OC)cc3F)CCC(=O)N2)cc1 11783249 ZMHVGZOXCZKDDR-RUZDIDTESA-N 426.532 4.027 0 50 IIAA O=C(NCCC1=CCCCC1)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 16448298 XUCQGEGCQZGBNP-MRXNPFEDSA-N 445.412 4.401 0 50 IIAA O=C(Nc1ccc(Br)cc1)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 18155579 AGWYBKXTICVKLV-QZTJIDSGSA-N 425.282 4.157 0 50 IIAA aggregator CCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(F)cc3)C2=O)cc1 100722362 CLDHLEJEAVKJKI-RJGXRXQPSA-N 432.451 4.276 0 50 IIAA COc1ccc(-c2noc([C@@H]3CCCN3C(=O)c3ccc(Cl)cc3OC)n2)cc1OC 169754695 VFNBRZIFEYICQZ-INIZCTEOSA-N 443.887 4.393 0 50 IIAA COc1ccc(S(=O)(=O)C(F)(F)F)cc1NCc1cc(=O)oc2c(C)c(C)ccc12 170614877 PGAZNRQEFXVVRV-UHFFFAOYSA-N 441.427 4.324 0 50 IIAA Cn1cc(CNc2cccc(OC[C@@H]3CCCO3)c2)c(-c2ccc3c(c2)OCCCO3)n1 237825189 JWSJMBUVQKXNDL-QFIPXVFZSA-N 435.524 4.418 0 50 IIAA Cc1c(Cl)cccc1NC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 245255851 LXTFVQUUZFUHJM-NGRIMYGSSA-N 432.907 4.458 0 50 IIAA O=C(NC[C@H]1CCN(Cc2ccccc2)C1)NC[C@H](O)c1ccc(-c2ccccc2)cc1 792226509 QZKWDTQQYNMKRA-GJZUVCINSA-N 429.564 4.208 0 50 IIAA COCCOc1cccc(-c2nc(-c3c[nH]cc(Cl)c3=O)n(C[C@@H](C)C3CC3)n2)c1 1875349414 WGNDZHTUSGLMNV-CQSZACIVSA-N 428.920 4.025 0 50 IIAA CN1CCC(Nc2ccccc2NC(=O)c2cc3ccc(Br)cn3c2)CC1 2325746284 KPMMMTCXXQXZFL-UHFFFAOYSA-N 427.346 4.460 0 50 IIAA O=C(O)[C@H]1c2ccccc2C2(CC2)CN1C(=O)Cc1c[nH]c2cc(Br)ccc12 2325876443 VQWIIQHFMFBRGY-HXUWFJFHSA-N 439.309 4.173 0 50 IIAA Cc1ccc(CNC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 658981 ZBNPHRLSEQYZHM-UHFFFAOYSA-N 436.577 4.119 0 50 IIAA COc1ccc2[nH]c(C)c(CCNC(=O)[C@@H]3CCCC[C@@H]3C(=O)OCC(F)(F)F)c2c1 1423645 ZUXLEFNPFXHKRL-SJORKVTESA-N 440.462 4.056 0 50 IIAA biogenic,in-vitro COc1cc2c(cc1NC(=S)Nc1ccc(S(N)(=O)=O)cc1)oc1ccccc12 2852329 WQKFNAFMAKWLQV-UHFFFAOYSA-N 427.507 4.051 0 50 IIAA CCN(CC)C(=O)C(=O)c1cn(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc12 2877239 RASCXWSOBUWFIT-UHFFFAOYSA-N 445.441 4.350 0 50 IIAA COc1cc(NC(=S)NC(=O)c2ccccc2Cl)ccc1NC(=O)c1ccco1 2980800 CDEQZIKYPJLTAA-UHFFFAOYSA-N 429.885 4.321 0 50 IIAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3csc(C(C)=O)c3)C2)c(OC)c1 11878387 FBIXUFFHGSQSBH-SFHVURJKSA-N 444.597 4.277 0 50 IIAA CO[C@H](C(=O)Nc1ccnn1C1CCN(Cc2cc(C)c(O)c(C)c2)CC1)c1ccccc1 11879465 MKLORABYUNRCIC-VWLOTQADSA-N 448.567 4.369 0 50 IIAA C[C@@H]1CCCCN1C(=O)c1cc(NC(=O)C2CCC2)c2c(c1)nc(-c1ccncc1)n2C 12099849 XTSKPKTUFUXDTD-MRXNPFEDSA-N 431.540 4.389 0 50 IIAA CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN(C(=O)CC2=CCCCC2)CC1 12278431 FBZGKRPPMBLBBQ-RUZDIDTESA-N 448.611 4.233 0 50 IIAA Cc1ccc(-c2c(C)sc(NC(=O)[C@@H]3C4CCC(CC4)[C@H]3C(=O)O)c2C(N)=O)cc1 17094964 PIYRNWOWYSNVGD-NANBGGJNSA-N 426.538 4.206 0 50 IIAA COc1cc([C@@H]2c3cc4c(cc3O[C@](C)(N3CCCC3)[C@@H]2C)OCO4)cc(OC)c1OC 17142015 SMDGYUXIZWCCHF-OJJCTEDXSA-N 441.524 4.414 0 50 IIAA COC(=O)c1c(NC(=S)N2CCN(c3ccccc3O)CC2)sc2c1CCCCC2 19643948 NHZILENGBMJFEV-UHFFFAOYSA-N 445.610 4.028 0 50 IIAA CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc3[nH]ccc3c2)[C@H]1c1ccc2c(c1)OCO2 40288495 ZNLSSYXXRSTUGW-BJKOFHAPSA-N 439.471 4.446 0 50 IIAA O=C(CN1Cc2ccccc2O[C@H](c2ccccc2F)C1)NCc1n[nH]c2c1CCCCC2 42453714 BGGVIRQTGNUNAV-VWLOTQADSA-N 448.542 4.070 0 50 IIAA COc1ccccc1CCC(=O)N1CCC[C@H](N2CCN(c3cccc(Cl)c3)CC2)C1 55099566 LPXGHNNOETUSMI-QHCPKHFHSA-N 442.003 4.094 0 50 IIAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3ON2c2ccccc2C)cc1 137914415 DDTYIZYWMBBEOU-RBZQAINGSA-N 428.488 4.363 0 50 IIAA CC(C)C[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2ON1c1ccccc1 226992510 OJTVJQQTIRDHQH-CEXWTWQISA-N 429.314 4.174 0 50 IIAA COc1ccc(N2C(=O)[C@H](CCC(=O)NC(c3ccccc3)c3ccccc3)N=C2O)cc1 252485307 GQTUCRZIYPPVTH-QFIPXVFZSA-N 443.503 4.010 0 50 IIAA CCc1noc(C)c1C(=O)N1CCCOc2cccc(c2)CC[C@H]2CCCCN2CC1 1857704288 MCXMHOJINGDTSF-OAQYLSRUSA-N 425.573 4.257 0 50 IIAA Cc1cc(C)n(CCc2nc(-c3ccc(N(C)C)nc3)nn2[C@@H](C)COc2ccccc2)n1 1875348554 VHBMJMXNQOXJQJ-FQEVSTJZSA-N 445.571 4.102 0 50 IIAA Cc1nn(-c2ccc(F)cc2)c(C)c1[C@@H](NC(=O)C[C@H](C)c1ccc(F)cc1F)C(=O)O 2325877160 KZWGIICYXXOTEI-AMXDTQDGSA-N 445.441 4.342 0 50 IIAA CC(=O)c1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(C(C)=O)(c5ccccc54)[C@@H]3C2=O)c1 708086 NLIPJTYNAKUCKG-GMMLXXJASA-N 435.479 4.029 0 50 IIAA Cc1ccc(C)c(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 1069058 GVAYBAMLVFLWFE-UHFFFAOYSA-N 434.867 4.380 0 50 IIAA Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(C)cc2C)cc1 1182543 LDUPLQZUUSDBCG-UHFFFAOYSA-N 436.577 4.484 0 50 IIAA CS(=O)(=O)N(CC(=O)NCc1ccc(Cl)cc1)c1ccc(Oc2ccccc2)cc1 1189321 TYRJZLQLQXFOSK-UHFFFAOYSA-N 444.940 4.215 0 50 IIAA CC1(C)C[C@@H](n2c(NCCO)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)CCO1 2060653 SPFFTBGTRCMBQM-IBGZPJMESA-N 437.584 4.203 0 50 IIAA CN1CCC(N2CCC(CN(Cc3ccncc3)Cc3cccc4ncccc34)CC2)CC1 11821234 FDFOHUATJNGADM-UHFFFAOYSA-N 443.639 4.438 0 50 IIAA COc1ccc(NC(=O)[C@H]2CC23CCN(Cc2ccc4c(c2)OCCO4)CC3)cc1Cl 11996239 LUCHEFVVXMEOIW-GOSISDBHSA-N 442.943 4.361 0 50 IIAA CCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2cc(OC)cc(OC)c2)C1 12572031 SAQVOICEHFTSAC-XMMPIXPASA-N 447.478 4.010 0 50 IIAA CCC(=O)Nc1cc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3cc(C)ccc3C)n2)ccc1C 16652305 NPQINWRTOCZOKF-SFHVURJKSA-N 432.524 4.384 0 50 IIAA CC[C@H](Oc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1)C(=O)O 19799323 UGXQYPUXOSRUBC-QFIPXVFZSA-N 426.490 4.340 0 50 IIAA Cc1cc2n(n1)[C@H](C(F)F)C[C@@H](C)N2C(=O)c1cc(-c2ccco2)nc2c1c(C)nn2C 20606272 HPLQQMASFBYUDT-WBMJQRKESA-N 440.454 4.287 0 50 IIAA Cc1nc(C)c(CN2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)nc1C 23399657 TWBNWGXOPCMQSR-UHFFFAOYSA-N 431.540 4.440 0 50 IIAA COc1ccc(F)cc1CN1CCN(c2ncnc3sc4c(c23)C[C@@H](C)CC4)CC1 54290451 GVQCPVMQTJZHGS-HNNXBMFYSA-N 426.561 4.286 0 50 IIAA Fc1ccc([C@@H]2Cn3nnc(-c4nc(-c5ccc(Br)cc5)no4)c3CO2)cc1 169759055 JEYFYDCSLNUZDF-INIZCTEOSA-N 442.248 4.168 0 50 IIAA CN(C)[C@H]1CCCC[C@@H]1Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O 203355433 QQXCDABMANNFAA-KBPBESRZSA-N 449.395 4.349 0 50 IIAA O=C(c1ccc2c(c1)OCO2)N(Cc1ccc(OC[C@H]2CCOC2)cc1)Cc1cccnc1 299759168 AKKHQAQBMBCFCZ-NRFANRHFSA-N 446.503 4.068 0 50 IIAA CCOc1cccc2cc([C@@H]3CC(c4cccc(C)c4)=NN3C(=O)CCC(=O)O)c(O)nc12 328600508 YAEVTAXGZINYIA-FQEVSTJZSA-N 447.491 4.190 0 50 IIAA Cc1ccc(-c2nc(O)n[nH]2)cc1NC(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 773313966 HKCCQCRIOTXEGC-NRFANRHFSA-N 440.459 4.192 0 50 IIAA Cc1ccc(C)c(C(=O)N2CC3(CCC(NC(=O)c4cc(F)cc5ccncc45)CC3)C2)n1 1875326661 HEUCEVSUFDHNOM-UHFFFAOYSA-N 446.526 4.201 0 50 IIAA CCOc1ccccc1NC(=O)CN(c1ccccc1CC)S(=O)(=O)c1ccccc1 662157 NITRISIJGDJVPY-UHFFFAOYSA-N 438.549 4.482 0 50 IIAA O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1ccc2c(c1)OCCO2 780122 OBICYOIVZSRBHT-VWLOTQADSA-N 449.890 4.119 0 50 IIAA CC(=O)Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(NC(C)=O)cc3)cc2)cc1 974783 YINTUGNRRFXDDT-UHFFFAOYSA-N 430.464 4.108 0 50 IIAA CCOC(=O)c1c(NC(=O)CSc2nnc3ccc4ccccc4n23)sc(C)c1C 2485463 HSUYKMZPYGGJNL-UHFFFAOYSA-N 440.550 4.468 0 50 IIAA Cc1ccc(N(CC(=O)N[C@H](C)c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 2931400 HCUAYVKSBRPLPJ-GOSISDBHSA-N 426.513 4.207 0 50 IIAA CCCCC(=O)Nc1ccc(NC(=S)NC(=O)COc2ccc(CC)cc2)cc1OC 9291172 YTNAXZWTBGATOT-UHFFFAOYSA-N 443.569 4.278 0 50 IIAA COc1cc(CN(Cc2cccnc2)C(=O)c2cccc(F)c2)ccc1O[C@@H]1CCOC1 12152553 GNGYDFMFPZNFSU-JOCHJYFZSA-N 436.483 4.240 0 50 IIAA COC(=O)c1sc2nc(CN3CCSCC3)ccc2c1NC(=O)c1ccc(C)cc1 12157400 VZINMRBANXOJRM-UHFFFAOYSA-N 441.578 4.192 0 50 IIAA CCN(CC)P(=Nc1nn2nnnc2c2ccccc12)(c1ccccc1)N(CC)CC 12411660 CPVREPVHRLZIKG-UHFFFAOYSA-N 436.504 4.344 0 50 IIAA CC(=O)c1[nH]c(C)c(C(=O)N2CC[C@]3(CCCN(Cc4ccc(F)c(F)c4)C3)C2)c1C 12464316 SXIYFHMRWLBDCD-DEOSSOPVSA-N 429.511 4.241 0 50 IIAA CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)C1 35898100 LFSGXKDCVQJAGS-VNQPRFMTSA-N 432.586 4.384 0 50 IIAA O=C(CN1Cc2ccccc2O[C@H](c2ccccc2)C1)NCc1c[nH]nc1-c1ccccc1 43056839 QHTNDVYCUBMJSZ-VWLOTQADSA-N 438.531 4.329 0 50 IIAA Cc1cc(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)c(C)cc1Br 170623915 IKHBGPNCXIIJLD-UHFFFAOYSA-N 443.794 4.230 0 50 IIAA CCC1=NN(Cc2ccccc2C)C(=O)[C@@H]1CCNC(=O)C(F)(F)c1ccccc1F 225837078 CGPQGMSJTSADGI-QGZVFWFLSA-N 431.458 4.157 0 50 IIAA CC(C)CCn1cc(CCNC(=O)Cn2nc(-c3ccccc3)ccc2=O)c2ccccc21 888088313 JXQHHQYXLOFOQS-UHFFFAOYSA-N 442.563 4.270 0 50 IIAA CC1(C)C[C@@H](NC(=O)N2CCC(O)(Cc3ccccc3F)CC2)c2ccc(F)cc2O1 1339392058 DYHSCJWZOXZSDT-HXUWFJFHSA-N 430.495 4.346 0 50 IIAA Cc1cc(NCc2ccc(-n3ccc(C(F)(F)F)n3)cc2)ccc1S(=O)(=O)N(C)C 1875326954 NIKIKCCUNHNLEB-UHFFFAOYSA-N 438.475 4.062 0 50 IIAA C[C@H](Oc1ccc(I)cc1)C(=O)Nc1ccccc1Br 668501 YWFDUTRKTGPBKH-JTQLQIEISA-N 446.082 4.460 0 50 IIAA CCOC(=O)[C@H](C)Sc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1 818798 CQSFSFNXDOFOQI-LBPRGKRZSA-N 433.327 4.192 0 50 IIAA Cc1cc(NC(=O)CSc2nnc(CCc3ccccc3)n2C)ccc1Br 1131727 ILAFMOCANAVWIK-UHFFFAOYSA-N 445.386 4.402 0 50 IIAA CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1ccco1 2387766 SMYYBFHADSLNSX-UHFFFAOYSA-N 443.273 4.330 0 50 IIAA CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccco4)cc3n2)cc1 2858733 PRZXUMQQSUPQBV-UHFFFAOYSA-N 448.552 4.295 0 50 IIAA O=C(c1ccc(C[S@](=O)Cc2ccc(Cl)cc2)o1)N1CCN(c2ccccc2)CC1 9115822 TWIIWGLXTWQGOO-PMERELPUSA-N 442.968 4.344 0 50 IIAA Cn1c(CNC(=O)c2ccc(-c3cccc(F)c3)cc2)nnc1SCc1ccccn1 12151670 VBCUXPLMCPZJKC-UHFFFAOYSA-N 433.512 4.239 0 50 IIAA CCOC(=O)C(C(=O)OCC)[C@H](NC(=O)OCc1ccccc1)c1cccc(Cl)c1 14007403 PIGBEJLRNMTWIW-LJQANCHMSA-N 433.888 4.050 0 50 IIAA in-vitro Cc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)N5CCSCC5)cc4c3)CC2)o1 14962717 MPSDWCJWCYKNPW-UHFFFAOYSA-N 440.565 4.007 0 50 IIAA CN1CCN(C(=O)c2cc(COc3ccc(F)cc3Cl)on2)C[C@H]1c1ccccc1 19791005 CYWIWKYWLQBNBA-FQEVSTJZSA-N 429.879 4.175 0 50 IIAA C[C@H]1[C@H](C)CCC[C@H]1N(Cc1ccc2c(c1)OCO2)Cc1cc(=O)n2ccsc2n1 252453070 ZOWQVRUMGDZNHN-JTDSTZFVSA-N 425.554 4.312 0 50 IIAA Cc1ccc2c(CCC(=O)N(C)C[C@H](O)COc3ccc(C(F)(F)F)cc3)c[nH]c2c1 474960598 AQEASUYFQMHFPS-SFHVURJKSA-N 434.458 4.326 0 50 IIAA O=C(N[C@H](C(=O)N1CCC2(CC1)OCCc1ccsc12)c1ccccc1)c1ccccc1 491779324 AJEBVSPLCQUQNF-QFIPXVFZSA-N 446.572 4.310 0 50 IIAA O=C(Cc1cc2ccccc2nc1O)OCc1nc(-c2ccc(C(F)(F)F)cc2)no1 915571681 BSMIAMNMDHCYSY-UHFFFAOYSA-N 429.354 4.295 0 50 IIAA Cc1csc([C@@H]2CCN(C(=O)Nc3ccc(C(=O)NCCc4ccccc4)cc3)C2)n1 1476037102 GCBCSINPUBONJE-HXUWFJFHSA-N 434.565 4.445 0 50 IIAA Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)Nc3n[nH]c(N4CCCC4)n3)cc12 1875332049 KVZKPWQCUKAQMS-UHFFFAOYSA-N 441.948 4.079 0 50 IIAA C[C@@H]1Oc2c(F)cccc2[C@@H]1NC(=O)CCCCC(=O)N[C@@H]1c2cccc(F)c2O[C@@H]1C 2325743209 AXEAIUKXKSWGNI-ZYKUOIRYSA-N 444.478 4.102 0 50 IIAA Clc1ccc([C@@H](c2nc(Cc3cnc(C4CC4)o3)no2)N2CCOCC2)c(Cl)c1 2325850308 UQRFYRBSJIQHFM-SFHVURJKSA-N 435.311 4.254 0 50 IIAA O=C(NCc1ccc2c(c1)OCO2)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 1119979 WWYVMWJDFIVGON-RUZDIDTESA-N 446.528 4.120 0 50 IIAA O=C(Nc1nc2c(ccc3ccccc32)s1)c1ccc(S(=O)(=O)N2CCCC2)cc1 1196814 VDJZSDAYGGWFTC-UHFFFAOYSA-N 437.546 4.486 0 50 IIAA CCn1c(SCc2nc(-c3ccc(OC)c(OC)c3)no2)nnc1-c1cccs1 2878095 BGTVUXSTXJOOCR-UHFFFAOYSA-N 429.527 4.386 0 50 IIAA CCc1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1cc(C)ccc1OC 2888674 HFRNSJKCWPXIEM-UHFFFAOYSA-N 438.549 4.400 0 50 IIAA CCOc1ccc([C@@H]2c3cc(OC)c(OC)cc3CC(=O)N2c2cccc(C(=O)O)c2)cc1 3669697 ZVSZRSNEKOYBCK-RUZDIDTESA-N 447.487 4.479 0 50 IIAA CN1C(=O)/C(=C/c2ccc(OCc3ccc(Br)cc3)c(Cl)c2)NC1=S 9295869 REHGAMIOUSZZTK-DHDCSXOGSA-N 437.746 4.369 0 50 IIAA O=C(c1nc2sccn2c1CN1CCC(OCc2ccccc2)CC1)N1CCCCC1 11664525 TWUGCMBPVZTLAE-UHFFFAOYSA-N 438.597 4.203 0 50 IIAA FC(F)(F)c1cccc(Cc2noc(CN3CCC[C@@H](OCc4ccccn4)C3)n2)c1 11665407 GXRNHCPKVSWXAW-LJQANCHMSA-N 432.446 4.255 0 50 IIAA Cc1ncc2c(c1CNC(=O)Cc1cccs1)CCN(C(=O)CCC1CCCC1)C2 11790702 HMFBUXMCXYOJDF-UHFFFAOYSA-N 425.598 4.166 0 50 IIAA CCCN1CCC(NC(=O)c2cc(OC)ccc2OC2CCN(C3CCCC3)CC2)CC1 11933432 JKEKIEYWSUJGBP-UHFFFAOYSA-N 443.632 4.085 0 50 IIAA CC(C)N1C[C@@H](Sc2nc3ccccc3[nH]2)C[C@H]1C(=O)NCCc1cccc(F)c1 12151201 UNZFNTWAUFOVTF-RXVVDRJESA-N 426.561 4.004 0 50 IIAA COCCn1c(CN(C)[C@H](C)c2cccs2)cnc1S(=O)(=O)CC1CCCCC1 12306456 JTEMWURFKCTOEH-QGZVFWFLSA-N 439.647 4.138 0 50 IIAA Cc1ccc(C)c(-n2cc(CN3CCC(N4CCOCC4)CC3)c(-c3ccccc3)n2)c1 12442242 VUBCSBZCBUHACT-UHFFFAOYSA-N 430.596 4.453 0 50 IIAA CCOCCOCCSCCSCCSCCSCCOCCOCC 16688007 REJFPJKZQFVLGO-UHFFFAOYSA-N 446.766 4.025 0 50 IIAA CCOC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1CN(C)Cc1cscn1 20135943 GCZRKVGZFKYMHJ-UHFFFAOYSA-N 439.566 4.261 0 50 IIAA Cc1ccccc1C[C@@]1(CO)CCCN(S(=O)(=O)c2ccccc2C(F)(F)F)C1 20149628 QJSWDQDFHYRFCI-FQEVSTJZSA-N 427.488 4.020 0 50 IIAA COCCN1CCC(CN(Cc2ccncc2)Cc2c(C)cc(C)cc2-n2cccn2)CC1 55099653 ZVEWFSJQVYMLDS-UHFFFAOYSA-N 447.627 4.245 0 50 IIAA CN[C@@H]1CC[C@H](C)C[C@@H](OC(=O)C(OCCCO)(c2ccccc2)c2ccccc2)C1 1772491160 IPGKJCQORMTVGZ-TUACAJSNSA-N 425.569 4.039 0 50 IIAA CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2sc3c(c2c1=O)CCCC3 649405 NSQZZTPXFLFCJH-UHFFFAOYSA-N 429.567 4.096 0 50 IIAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(F)c1 1012549 WYEOZWWELBPUIA-UHFFFAOYSA-N 432.904 4.309 0 50 IIAA COc1cc([C@@H]2[C@@H](Oc3ccccc3)C(=O)N2Cc2ccc(F)cc2)cc(OC)c1OC 1420856 AKLHWUYLGTXCDY-ISKFKSNPSA-N 437.467 4.383 0 50 IIAA O=C(c1cnsn1)N(Cc1cccc(OCCc2cccs2)c1)C[C@@H]1CCCO1 11813948 LCDRMEFCOCCEPI-SFHVURJKSA-N 429.567 4.043 0 50 IIAA O=C(CCC(=O)c1ccc(F)cc1)NC[C@@H]1Cc2cc(-c3cncnc3)cc(Cl)c2O1 11868958 AZZLTJLCZKTVGQ-IBGZPJMESA-N 439.874 4.019 0 50 IIAA COc1ccc(CCN(C)C(=O)c2ccc(-c3ccccc3C)nc2N(C)C)cc1OC 14979841 YQFOAUYMQFLECO-UHFFFAOYSA-N 433.552 4.455 0 50 IIAA CCc1cccc(NC(=O)c2ccc(Cn3ccn4nc5c(c4c3=O)CCCC5)cc2)c1 169779628 AICBSICTKLRTIE-UHFFFAOYSA-N 426.520 4.238 0 50 IIAA COc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3cccc(F)c3)C2)cc1OC 408525728 XTMJPJNYVWNCGR-NRFANRHFSA-N 440.496 4.383 0 50 IIAA Cc1ccc(S(=O)(=O)N2CCC[C@@]3(CCc4cnc(-c5ccccc5)nc43)C2)s1 1704311987 IPFZIWUOBGUUIL-JOCHJYFZSA-N 425.579 4.182 0 50 IIAA CS(=O)(=O)c1ccc(Cn2c3c(c4cc(F)cc(F)c42)CCC[C@@H]3CC(=O)O)cc1 596981 GMJWAIMJHBTYPD-CQSZACIVSA-N 433.476 4.266 0 50 IIAA investigational O=C(NCc1ccccn1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl 1059978 YVJUBQSPYDLGOS-UHFFFAOYSA-N 431.805 4.394 0 50 IIAA COc1ccc([C@@H]2CC(c3ccc4ccccc4c3OC(C)=O)=NN2C(C)=O)cc1OC 1143536 ICYDNGYENFUFKK-QFIPXVFZSA-N 432.476 4.480 0 50 IIAA CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@@H](c2cccc(Cl)c2Cl)CC(=O)N1 9560020 YJMXYZPLISFXDN-CQSZACIVSA-N 434.275 4.343 0 50 IIAA O=C(CCCc1ccccc1)Nc1ccnn1C1CCN(C(=O)CCc2ccncc2)CC1 11844650 PBNGTKYIZWHHRY-UHFFFAOYSA-N 445.567 4.036 0 50 IIAA COCCN(Cc1c(F)ccc(F)c1F)CC1CCN(Cc2ccccc2OC)CC1 11878516 OBLPIXXRXGAVIX-UHFFFAOYSA-N 436.518 4.473 0 50 IIAA Cc1cnc(SC[C@@H]2CCCO2)nc1[C@@H]1CCCN(C(=O)c2cccc(F)c2F)C1 11880607 ICKSYCVYPQIPGM-CVEARBPZSA-N 433.524 4.354 0 50 IIAA CC(C)n1cc(CN(CC2CCN(Cc3ccccc3F)CC2)C[C@H]2CCCO2)cn1 11999111 DIFHPKFXTWJMOS-XMMPIXPASA-N 428.596 4.496 0 50 IIAA O=C(c1ccc2c3c(cccc13)CC2)[C@@H]1CCCN(C(=O)c2ccc3c(c2)OCCO3)C1 12579015 MVFCSRHISQFFFG-HXUWFJFHSA-N 427.500 4.445 0 50 IIAA O=C(NCc1nnc(SC[C@H]2CCCO2)n1Cc1ccccc1)c1cccc(Cl)c1 14990605 YWXLPIOGOQYCTN-LJQANCHMSA-N 442.972 4.181 0 50 IIAA COc1cccc(-n2c(CN(C)Cc3ccc(O)c(OC)c3)nnc2SCC(C)C)c1 14994508 LQCDFUFNZGTWBB-UHFFFAOYSA-N 442.585 4.370 0 50 IIAA CCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)CC)CC3)c(Cl)c2)cc1 16448703 OHTGUMOUIONHHZ-UHFFFAOYSA-N 429.948 4.440 0 50 IIAA CCOC(=O)c1cn2nc(NC3CCCCC3)sc3c(F)c(F)c(F)c(c1=O)c32 22064833 WEHLAXGUSKPNRL-UHFFFAOYSA-N 425.432 4.248 0 50 IIAA Cc1cccc(-c2nc3cc(F)ccc3n2C(C)C)c1NC(=O)[C@H]1CCS(=O)(=O)C1 170639193 JUELKXHOLNAZSD-HNNXBMFYSA-N 429.517 4.105 0 50 IIAA C[C@](O)(CNC(=O)c1occc1COc1ccccc1)c1ccccc1Br 225623210 ZZVZRRSEMWWDRH-NRFANRHFSA-N 430.298 4.259 0 50 IIAA COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)Cc1c(C)c2ccc(O)cc2oc1=O 253411694 OYPJJSCFCHLKIX-OAQYLSRUSA-N 432.476 4.033 0 50 IIAA biogenic COc1ccc([C@@H]2c3c(C)nc4sc(C(C)=O)c(N)c4c3C[C@](C)(O)[C@@H]2C(C)=O)cc1 1857795486 BOVHSBOTNOQVBT-FPGHNAPASA-N 438.549 4.042 0 50 IIAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@H]4[C@H](CCN4C)C3)c12 1875318585 URZXHDYOZSACSD-BEFAXECRSA-N 444.457 4.383 0 50 IIAA CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1cc(OC)c(OC)c(OC)c1 936555 ZBLMEXUSXPIJBI-UHFFFAOYSA-N 431.489 4.105 0 50 IIAA Cc1c(C(=O)Nc2ccccc2)sc2ncn([C@H](C)C(=O)OCc3ccccc3)c(=O)c12 955589 WZDCSSMRGZLQOF-MRXNPFEDSA-N 447.516 4.323 0 50 IIAA Cc1ccc(C)c(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 1171458 QRUBZYKFFCIOKC-UHFFFAOYSA-N 442.968 4.469 0 50 IIAA COC(=O)c1cc(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)cc(C(=O)OC)c1 1176284 PIROWWPDFPYLEE-UHFFFAOYSA-N 446.670 4.238 0 50 IIAA 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 4629873 OTZRAYGBFWZKMX-FRFVZSDQSA-N 439.618 4.311 0 50 IIAA endogenous,in-man CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc1OC 8395972 BYSLMYCIIZISHR-BTAWCLGRSA-N 427.906 4.125 0 50 IIAA O=C(NCCc1ccccc1)c1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1 9454726 BYCYBQFQRHGIHN-UHFFFAOYSA-N 428.532 4.346 0 50 IIAA COc1ccc(CN(C(=O)c2oc3ccc(Cl)cc3c2C)[C@@H]2CCS(=O)(=O)C2)cc1 13494665 RVSITCZQLAMWPE-QGZVFWFLSA-N 447.940 4.233 0 50 IIAA O=C1CCN(Cc2cccn2-c2nccs2)CCN1Cc1cccc(C(F)(F)F)c1 20668341 GWFWYEQEEGDJFH-UHFFFAOYSA-N 434.487 4.187 0 50 IIAA CCCCn1cnc2sc3c(c2c1=O)CC[C@H](NCc1ccc(-n2cccn2)cc1)C3 20996418 VOIQDEXTRRZXAN-SFHVURJKSA-N 433.581 4.091 0 50 IIAA O=C(NCc1noc(-c2cccc(F)c2)n1)c1cccc(NC(=O)c2ccc(F)cc2)c1 170599171 JAIQFDCNCPRUBZ-UHFFFAOYSA-N 434.402 4.197 0 50 IIAA CCOc1cc(C(N)=O)cc(I)c1OCc1ccc(Cl)cc1 216835138 KPEBHGPTZNDGTH-UHFFFAOYSA-N 431.657 4.021 0 50 IIAA CCOc1ccc(C(=O)CCC(=O)NC[C@@]2(Cc3ccc(F)cc3)CCC[C@H]2O)cc1 225446294 ONMPCHDUWBZHSP-NOZRDPDXSA-N 427.516 4.077 0 50 IIAA CC(C)(C)OC(=O)N1CCC(c2csc(NC(=O)c3snc(O)c3Cl)n2)CC1 253432044 IPGYXTSYRIELOX-UHFFFAOYSA-N 444.966 4.325 0 50 IIAA CC(C)c1c(NC(=O)N2CCC(c3nncn3C)CC2)cnn1-c1ccccc1Cl 485178435 PPTWHGMILKSDRQ-UHFFFAOYSA-N 427.940 4.189 0 50 IIAA CC(C)(NC(=O)Nc1cc(F)c(Cl)cc1N1CCOCC1)c1ccc2c(c1)OCCO2 1875259237 LVLGWUUDAOORDY-UHFFFAOYSA-N 449.910 4.144 0 50 IIAA CCO[C@@H]1C[C@@H](NC(=O)[C@H]2CCCN2c2ncc(C(F)(F)F)cc2Cl)C12CCC2 1875260391 MKQTZAVBPSYXPE-BZUAXINKSA-N 431.886 4.187 0 50 IIAA Cc1cc(S(=O)(=O)Nc2cc(C3(C(F)(F)F)CC3)nn2C)c(Cl)cc1Cl 2325853984 JWGSUEODHZGSSR-UHFFFAOYSA-N 428.263 4.430 0 50 IIAA Oc1c(Br)c(Br)c(O)c(Br)c1Br 640403 DTFQULSULHRJOA-UHFFFAOYSA-N 425.696 4.148 0 50 IIAA biogenic C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccccc2Br)cc1 821158 ATCASRKTYPCYHC-CQSZACIVSA-N 437.359 4.265 0 50 IIAA COc1ccccc1NC(=O)/C(=C/c1ccc(OC)c(OC)c1)NC(=O)c1ccccc1 854909 OIINBRKHKZVPGG-HKWRFOASSA-N 432.476 4.122 0 50 IIAA COC(=O)C1=CN(c2ccc(Br)cc2)C=C(C(=O)OC)C1c1cccs1 1065968 JKUQHYGLGPNZKT-UHFFFAOYSA-N 434.311 4.228 0 50 IIAA COc1cc(/C=C/C(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)cc(OC)c1OC 1150099 GSMXGVNEOXGCNY-RMKNXTFCSA-N 445.928 4.460 0 50 IIAA CC1=C(C(=O)Nc2ccc(C)c(C)c2)[C@H](c2cccc(Br)c2)NC(=S)N1 1172909 HHNVXOZDHBSZRD-SFHVURJKSA-N 430.371 4.497 0 50 IIAA CCc1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1 1219700 QTHIIKFNDOYNPP-UHFFFAOYSA-N 438.549 4.087 0 50 IIAA CCOC(=O)C1=C(C)NC(=O)N(C(=O)Cc2ccccc2)[C@@H]1c1ccc(OC(C)C)cc1 1432649 DQSBBDZCFDWWIY-HSZRJFAPSA-N 436.508 4.147 0 50 IIAA COC(=O)C1=C(C)N(c2ccccc2)[C@]2(SC(C(C)=O)=NN2c2ccccc2)S1 2412893 GQZBUYYMCYFYSN-OAQYLSRUSA-N 425.535 4.412 0 50 IIAA Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3Cl)cc2)cc1 2861852 FNXJKFIVWYDALB-UHFFFAOYSA-N 430.913 4.467 0 50 IIAA O=C(c1cccc(Br)c1)N1N=C(c2ccc(F)cc2)C[C@@]1(O)C(F)(F)F 8721710 XFLDAZDXKOFZQO-MRXNPFEDSA-N 431.183 4.089 0 50 IIAA O=C(NCc1ccccc1F)c1ccc(N2CCC(NCCCc3cccnc3)CC2)cc1 11782733 DEPLRUTXTCQELN-UHFFFAOYSA-N 446.570 4.342 0 50 IIAA COCCN(Cc1csc(C(C)=O)c1)C[C@H]1CCCN(C2Cc3ccccc3C2)C1 12429687 OBOGXSPKNLANBL-HXUWFJFHSA-N 426.626 4.279 0 50 IIAA CCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCCN(C(=O)CCc2ccc(OC)cc2)C1 12440709 NJRZEETVNXDBIK-RUZDIDTESA-N 445.506 4.321 0 50 IIAA O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 19632896 BAINIUMDFURPJM-UHFFFAOYSA-N 426.564 4.127 0 50 IIAA world Cc1ccccc1CN1CCN(Cc2ccc(CN3CCCCC3)s2)C[C@@H]1CCO 20209862 BNNPAQPZBNUIOJ-QHCPKHFHSA-N 427.658 4.111 0 50 IIAA Cc1nn(-c2ccccc2)c2sc(C(=O)NCCn3nc(C(F)(F)F)cc3C)cc12 20616863 PNROTORGTWLEKM-UHFFFAOYSA-N 433.459 4.349 0 50 IIAA CCCCC[C@H](O)[C@H](/C=C/C=C\C=C\C/C=C\CCCC(=O)O)SC[C@H](N)C(=O)O 27647251 JLJNENVYAVKECZ-XHVWUSJZSA-N 439.618 4.311 0 50 IIAA in-vitro COc1ccc([C@@H]2Sc3[nH]c(=O)sc3[C@@H](c3ccc(C)cc3)[C@@H]2C(=O)O)cc1OC 109794963 XKIJYWAZUACIJH-BZSNNMDCSA-N 443.546 4.442 0 50 IIAA O=C(NCc1ccc2c(c1)COC2)[C@@H]1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)C1 431900563 GLCOYAGUWUNWCX-MRXNPFEDSA-N 433.335 4.192 0 50 IIAA Cc1nc(Cl)ccc1C(=O)NCc1ccc(CNC(=O)c2ccc(Cl)nc2C)cc1 765226279 HLJHCXXNHDJQEW-UHFFFAOYSA-N 443.334 4.260 0 50 IIAA O=C(NC1(Cc2ccc(Cl)cc2)CC1)[C@@H]1CC(=O)N(c2nc3ccccc3s2)C1 1857728826 NQJJPYBSFWJBKY-OAHLLOKOSA-N 425.941 4.194 0 50 IIAA Cc1cc2n(n1)CCN(C(=O)Nc1nc(Cc3ccccc3Br)cs1)C2 1875316493 UXJYHALAJRFDGV-UHFFFAOYSA-N 432.347 4.049 0 50 IIAA C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H]2c2ccccc2I)cc1 2325786985 RGSOSYKLAVGPGX-GOSISDBHSA-N 446.288 4.393 0 50 IIAA CS(=O)(=O)N(CC(=O)Nc1ccc(F)cc1F)c1cc(C(F)(F)F)ccc1Cl 1147374 ANELNYLPZRTDSG-UHFFFAOYSA-N 442.793 4.042 0 50 IIAA CCOC(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3)ccc2C)cc1 1196879 HCKPSDCYHNWORU-UHFFFAOYSA-N 438.505 4.225 0 50 IIAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(Cc2cc(C(C)C)[nH]n2)CC1 12306815 JSSAMKYXLZYUPL-UHFFFAOYSA-N 437.548 4.219 0 50 IIAA COCCNC(=O)c1ccc(OC2CCN([C@@H](C)COc3ccccc3)CC2)c(Cl)c1 12373284 HJGGBYRBTNYRIE-SFHVURJKSA-N 446.975 4.027 0 50 IIAA O=C1CC[C@@](CCC(=O)N2CCCC[C@H]2c2nc3ccccc3[nH]2)(Cc2cccs2)N1 14992491 PKTJXEJZEDXEMH-GBXCKJPGSA-N 436.581 4.350 0 50 IIAA O=C(Nc1ccc(Br)cc1)c1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 101895944 ARBNYEJGGHGLPK-MBZVMHRFSA-N 439.309 4.237 0 50 IIAA CC(C)[C@@](C)(O)c1nc([C@H](NC(=O)OC(C)(C)C)c2ccccc2OC(F)(F)F)no1 252496659 PODOHOKUOIJSJG-AUUYWEPGSA-N 445.438 4.446 0 50 IIAA O=C(CCCCc1ccccc1)Nc1ccc(N2CCC(NCCn3ccnc3)CC2)cc1 299776166 KVIDJAPCTKXVMW-UHFFFAOYSA-N 445.611 4.493 0 50 IIAA Cc1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3ccc(C4CCC4)cc3)CC2)cc1 489789492 SPQBERUMKWUGPM-UHFFFAOYSA-N 427.570 4.237 0 50 IIAA CCOC(=O)c1[nH]c2ccccc2c1NC(=O)Nc1ccc(Cc2nnc3n2CCC3)cc1 1875351989 PDEOLQBLUDHACO-UHFFFAOYSA-N 444.495 4.117 0 50 IIAA COc1ccc(CCN2C(=O)O[C@@H](c3ccc(OC)cc3)[C@@]2(O)c2ccc(OC)cc2)cc1 1427215 BMGZPSGFNQOESX-AHWVRZQESA-N 449.503 4.294 0 50 IIAA COc1ccc(C[C@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 2505559 MXXOXLANWBNXFB-GOSISDBHSA-N 431.488 4.477 0 50 IIAA O=C(COc1ccc(Cl)cc1)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 2770516 PITLXCSPMSCZDB-UHFFFAOYSA-N 434.923 4.370 0 50 IIAA O=C(Nc1ccc(I)cc1F)c1c(F)c(F)c(F)c(F)c1F 2845698 DRULEUVLAVVUGR-UHFFFAOYSA-N 431.073 4.378 0 50 IIAA O=C(N[C@H](Cc1ccc(OC(=O)OCc2ccccc2)cc1)C(=O)O)OCc1ccccc1 8619247 BFBGTMUCHUBFCZ-JOCHJYFZSA-N 449.459 4.324 0 50 IIAA O=C(NCCCc1ccncc1)[C@H]1CC12CCN(C(=O)c1ccccc1C(F)(F)F)CC2 12247498 TTXGGRITFZNWJX-HXUWFJFHSA-N 445.485 4.092 0 50 IIAA COc1cccc(CNC(=O)CC[C@H]2CCCN(C(=O)c3cc(-c4ccccc4)no3)C2)c1 12762182 IENLALZNNXOJPR-LJQANCHMSA-N 447.535 4.299 0 50 IIAA CCOc1c(Cl)cc(C(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)cc1Cl 13941657 BFHCHBWFPOAKGI-UHFFFAOYSA-N 426.252 4.218 0 50 IIAA O=C(Nc1nnc(CCS(=O)(=O)c2ccc(Cl)cc2)s1)c1ccccc1Cl 16675838 RCJCUEHNYFBTBJ-UHFFFAOYSA-N 442.349 4.114 0 50 IIAA O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)CC1 17987132 KTAZNXMOTFHTMF-OQRQZERFSA-N 445.563 4.345 0 50 IIAA COc1ccc(CCNC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)cc1OC 20169365 LMTDXCBBKKQXEP-UHFFFAOYSA-N 434.939 4.067 0 50 IIAA Cc1cc([C@H]2CCCN2C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)on1 21718467 FPXXBLDZBLJLJV-CQSZACIVSA-N 431.374 4.282 0 50 IIAA Cc1nc(N2CCC(C(=O)NCc3cccc(C(F)(F)F)c3)CC2)cc(C(F)(F)F)n1 169772573 PBVHUROTYGFUBK-UHFFFAOYSA-N 446.395 4.355 0 50 IIAA COc1cc(C)c(Cl)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2C)CC1 225540741 IGSSQUHKSOCNCM-UHFFFAOYSA-N 429.369 4.130 0 50 IIAA COC(=O)c1cn(CC[C@H](c2ccc(F)cc2)c2ccc(Cl)cc2)cc2c(=O)[nH]nc1-2 253408584 KWMRJFUQXQPWPU-SFHVURJKSA-N 439.874 4.478 0 50 IIAA C[C@](O)(C(=O)NCCCc1nc(-c2ccncc2)cs1)c1cccc(C(F)(F)F)c1 754850164 QBZGZVVDIAOGFF-HXUWFJFHSA-N 435.471 4.180 0 50 IIAA O=C(Nc1ccn(-c2cccc(C(F)(F)F)c2)n1)[C@H]1CCCCN1Cc1cccnc1 1325199634 GECWWPFEFSZQIB-LJQANCHMSA-N 429.446 4.279 0 50 IIAA CN(Cc1ccccc1)C(=O)C1CCN(C2CCN(c3ccc(F)c(F)c3)CC2)CC1 1506400536 NPIDZCILWMEMPY-UHFFFAOYSA-N 427.539 4.304 0 50 IIAA Cc1cc(Br)ccc1N1C[C@@H](C(=O)N(C)Cc2ccc(Cl)cc2)CC1=O 1875317736 BXHHVJMYPHMHSU-HNNXBMFYSA-N 435.749 4.422 0 50 IIAA C[C@@H](NC(=O)N[C@@H](CO)c1cccc(C(F)(F)F)c1)c1cnn(Cc2ccccc2)c1 1875337037 PKNGGSVZNNAQHM-QRWLVFNGSA-N 432.446 4.044 0 50 IIAA COc1ccc(-c2onc(N3CCC[C@@H](c4nc(CC(C)C)no4)C3)c2C(=O)O)cc1 2356146963 BXXIXGXDHLMBEE-OAHLLOKOSA-N 426.473 4.014 0 50 IIAA Cc1c(C(=O)N2CCC[C@]23CCCN(CCc2ccccc2)C3=O)[nH]c2c(F)cccc12 2356165653 MQGHSMGZQIQJHN-SANMLTNESA-N 433.527 4.455 0 50 IIAA Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@H](O)CN1C(=O)CNC1=O 2836672 XREVSHSKTYZVQQ-NRFANRHFSA-N 439.515 4.196 0 50 IIAA COc1ccccc1-c1c(C)nn2c(N3CCN(c4ccccc4OC)CC3)cc(C)nc12 3063562 NKGIXGJMUUUGFA-UHFFFAOYSA-N 443.551 4.357 0 50 IIAA CCC(=O)Nc1cc(C(=O)N(CC)C[C@@H]2CCCO2)c2c(c1)nc(Cc1ccccc1)n2C 11784831 JUQWUPJDTRGEAL-FQEVSTJZSA-N 448.567 4.154 0 50 IIAA COc1cc(CNCc2ccc(C)c(F)c2)ccc1OC[C@H](O)CN(C)C1CCCCC1 12076254 LELUKGPZQXVLFJ-HSZRJFAPSA-N 444.591 4.437 0 50 IIAA CC(=O)Nc1cc(C(=O)N[C@H]2CCc3ccccc32)cc2ncn(CCc3ccccn3)c12 12152929 RZOPBWSPIQNWCZ-QFIPXVFZSA-N 439.519 4.050 0 50 IIAA CC(C)CN1C[C@@H](C(=O)NCCc2ccccc2)C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C1 14753607 FRQVDLOAIKPLRX-LOSJGSFVSA-N 447.623 4.067 0 50 IIAA O=c1c2c3c(sc2ncn1Cc1ccccc1F)C[C@H](NCc1cccc(F)c1)CC3 14974977 GWQLRZVUAGWCAS-GOSISDBHSA-N 437.515 4.432 0 50 IIAA CN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Br)c3)N2C1=S 22018257 MZZWNOPNFDBNIA-FUHWJXTLSA-N 426.339 4.003 0 50 IIAA O=C(OC[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@H]12)c1ccccc1 169367977 NUFDHWUEKBIADG-QBRBXANFSA-N 444.524 4.089 0 50 IIAA O=C(COc1ccc(C(=O)N[C@@H]2C[C@@H]3OCCC[C@H]32)cc1)Nc1cccc(C(F)(F)F)c1 221921585 ZWCWLENOKPTIEH-ZCNNSNEGSA-N 448.441 4.020 0 50 IIAA Cc1c(Cl)cccc1NC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1 239439206 ZOVOOTFNMXVFPY-NEEVBFIGSA-N 432.907 4.458 0 50 IIAA COc1ccc(CNC2CCN(c3ccc(C(=O)NC4CCCC4)cc3)CC2)cc1OC 299774064 FSAQUKWHLNFENQ-UHFFFAOYSA-N 437.584 4.135 0 50 IIAA Cc1cccc(NC(=O)[C@@H]2CCCN(C(=O)c3cc(C4CC4)nc4ccc(F)cc34)C2)n1 463289567 GWCIFRNTAKDVAR-QGZVFWFLSA-N 432.499 4.446 0 50 IIAA Cc1cc(-c2noc(CCC(=O)N3CCC[C@H]3C[C@H](O)c3ccc(F)cc3)n2)ccc1F 746262976 KYFCYJDORDKETJ-FPOVZHCZSA-N 441.478 4.371 0 50 IIAA Fc1ccc(-c2nc(Cc3nnc(N4CCOCC4)n3CCc3ccccc3)cs2)cc1 1875252924 PVKXJJJLTCEHIY-UHFFFAOYSA-N 449.555 4.211 0 50 IIAA NC(=O)c1ccc(N2C(=O)c3ccc(Oc4ccc(Br)cc4)cc3C2=O)cc1 1094584 CJGYASAFUPNTRP-UHFFFAOYSA-N 437.249 4.141 0 50 IIAA COc1ccc(C(=O)Nc2cc(OC)c(NC(=O)c3ccccc3)cc2OC)c(OC)c1 1149511 ZEAIPYYPWWNSHT-UHFFFAOYSA-N 436.464 4.226 0 50 IIAA COC(=O)C(C)(C)[C@@H]1c2cc(Br)ccc2OC(=O)[C@@H]1C(=O)c1ccccc1 2438158 KIDRWENGXWBOFA-DLBZAZTESA-N 431.282 4.150 0 50 IIAA CCCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3SCCC(=O)N32)cc1OCC 2502876 LEYSFZUZPUBSJF-OAQYLSRUSA-N 446.569 4.476 0 50 IIAA COCc1ccc(CN(CC2CCN(Cc3ccccc3F)CC2)C[C@@H]2CCCO2)o1 12431368 QDHPGEPGOTVXHU-QFIPXVFZSA-N 430.564 4.458 0 50 IIAA COC(=O)c1sccc1NC(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1 17095728 LWRYXDBIKJCSFT-UHFFFAOYSA-N 428.341 4.191 0 50 IIAA O=C(c1cn(Cc2cccc3ccccc23)nn1)N1CCN(c2cccc(Cl)c2)CC1 20204178 BOQUQYDEKYNOTE-UHFFFAOYSA-N 431.927 4.095 0 50 IIAA COCCn1c([C@@H](C)NC(=O)c2cccc(Nc3nc(C)cc(C)n3)c2)nc2ccccc21 252478559 APJOARBOLNUMKV-GOSISDBHSA-N 444.539 4.324 0 50 IIAA C[C@H]1CN(c2ccc(C(F)(F)F)cc2)C[C@@H](C)N1C(=O)c1nnc(O)c2ccccc12 426180381 YVRYQCFMFWJCPM-OKILXGFUSA-N 430.430 4.094 0 50 IIAA COc1ccc([C@@H](C)NC(=O)N2CCC(O)(c3ccccc3Cl)CC2)c(C)c1OC 807603977 XYLXOYRAEZHSNN-MRXNPFEDSA-N 432.948 4.420 0 50 IIAA CCOc1ccc(-c2nnc(N3CC[C@]4(C3)OCc3ccccc34)n2C[C@@H]2CCCO2)cc1 1875253039 AMFFACVRENDCRN-BKMJKUGQSA-N 446.551 4.159 0 50 IIAA O=C(NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)c1cccc(Oc2cnccn2)c1 1875322867 LBQLJXICTOAGBD-UHFFFAOYSA-N 447.472 4.180 0 50 IIAA CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H]2CNC(=O)Nc1ccc2ccnc(O)c2c1 1875330060 KYZVGTGKZSUBFD-MRXNPFEDSA-N 426.517 4.099 0 50 IIAA CC(C)(C)OC(=O)NCC12CC(CN1C(=O)c1cc(C3CC3)nc(C(F)(F)F)c1)C2 1875330331 OBESXGHCNWNQOI-UHFFFAOYSA-N 425.451 4.107 0 50 IIAA CCCN1CC[C@@H](Nc2ccc(S(=O)(=O)N[C@@H](C)c3cccc(C(C)C)c3)cn2)C1 1875350744 ZASKJYAWZOZQDX-GHTZIAJQSA-N 430.618 4.141 0 50 IIAA Cc1c(CNC(=O)c2nn3c(C(F)(F)F)cc(-c4ccccc4)nc3c2Cl)cnn1C 647363 RGXUEKPYZDFKHH-UHFFFAOYSA-N 448.836 4.040 0 50 IIAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3oc4ccccc4c3C)cc2)nc(C)n1 908229 MOSQBSXPAABGBU-UHFFFAOYSA-N 436.493 4.201 0 50 IIAA CCOC(=O)c1ccc(N2C(=O)[C@H]3CS[C@H](c4ccc(Cl)cc4)N3C2=S)cc1 1429497 QVFSKAYUJVHWJF-SJLPKXTDSA-N 432.954 4.264 0 50 IIAA Cc1ccccc1Cn1cc(NC(=O)[C@@]2(C)CC2(Br)Br)cn1 2103498 KISDSUVEWDOOHW-OAHLLOKOSA-N 427.140 4.074 0 50 IIAA Cc1ccc(N2C(=O)C[C@@H](SCCC(=O)Nc3cccc(Br)c3)C2=O)cc1 2890526 XIRYUTSKFRGYGM-QGZVFWFLSA-N 447.354 4.151 0 50 IIAA CC(C)CN1CCC(O)(c2ccc3oc(C(=O)NCCc4ccccc4F)cc3c2)CC1 11872819 OXAANUXAPMERCQ-UHFFFAOYSA-N 438.543 4.484 0 50 IIAA COc1cc(-c2ccc(SC)cc2)cc2c1OCCN(C(=O)Cn1nc(C)cc1C)C2 12005369 RIMCLJSEVBFRNA-UHFFFAOYSA-N 437.565 4.319 0 50 IIAA O=C(C1CC1)N1CCC(Oc2ccc(C(=O)N3CCCC[C@H]3c3cccnc3)cc2)CC1 12308735 OIIUEUCJPSEHBA-DEOSSOPVSA-N 433.552 4.229 0 50 IIAA C[C@H](CCn1cccn1)N1CCC(CCC(=O)NCc2cccc(C(F)(F)F)c2)CC1 12315951 XLRVUZLOUKUTPM-GOSISDBHSA-N 436.522 4.489 0 50 IIAA COc1cc(-c2n[nH]cc2CN2CCCC[C@@H]2CCn2ccnc2C)cc(OC)c1OC 12437413 GWAOYTHVBQTDQB-HXUWFJFHSA-N 439.560 4.052 0 50 IIAA CN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(C/C(Cl)=C/c1ccccc1)CC2 14752802 VVIWHASQGINIEI-PYCFMQQDSA-N 437.971 4.238 0 50 IIAA CC[C@H](C)n1cc(C(=O)NCCCc2ccccc2)c(=O)c(C(=O)N2CCCCCC2)c1 14961019 MERJYZQUPUVZGO-FQEVSTJZSA-N 437.584 4.198 0 50 IIAA Cc1cc(N2CCN(C(=O)Nc3cccc(Cl)c3C)CC2)nc(N2CCCCC2)n1 67603900 UPVKXQFFRNSSAS-UHFFFAOYSA-N 428.968 4.091 0 50 IIAA CCCC(=O)Nc1ccc(Cl)c(NC(=O)N[C@](C)(CC(=O)OC)c2ccncc2)c1 225611693 GWGZKDJIWKKSQH-OAQYLSRUSA-N 432.908 4.074 0 50 IIAA C[C@H](OC(=O)c1cc(-c2cccnc2)n(-c2ccccc2)n1)C(=O)N[C@H]1CCCC[C@H]1C 240668023 HLYQJNFNJRUQHT-LQWHRVPQSA-N 432.524 4.175 0 50 IIAA COCCOc1ccccc1N1CCN(C(=O)c2c[nH]cc2-c2ccc(C)s2)CC1 427772201 DCQNMRLGCARDAP-UHFFFAOYSA-N 425.554 4.039 0 50 IIAA O=C(NC1(c2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 770332762 OMIAYRQIKCGBJS-QFIPXVFZSA-N 427.456 4.289 0 50 IIAA COc1cc2c(cc1CN1[C@H]3CC[C@@H]1C[C@]3(Cc1cscn1)C(=O)NC(C)C)CCC2 1704314960 ZSDJPLLWWDCNAP-VTZPFEBOSA-N 439.625 4.131 0 50 IIAA Cc1cc(C(=O)NC[C@@H](CN2Cc3ccccc3C2=O)c2ccccc2)c2c(C)noc2n1 1775942519 XGPUDQRTRURFAU-FQEVSTJZSA-N 440.503 4.009 0 50 IIAA O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1 692614 RXJXJVOLSCKRDO-UHFFFAOYSA-N 434.835 4.087 0 50 IIAA O=C(c1ccco1)N1CCN(C(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)CC1 2836616 YGKUYGMYONWMES-UHFFFAOYSA-N 449.290 4.357 0 50 IIAA CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 2881381 BEJLDXPVCCMHDA-UHFFFAOYSA-N 437.521 4.315 0 50 IIAA CCOc1ccc(CN2CCC(n3nccc3NC(=O)c3ccccc3OC)CC2)cc1 11753598 ILEJGZJMOPTASS-UHFFFAOYSA-N 434.540 4.380 0 50 IIAA CCn1nc(C(=O)N2CCCC2)c2c1CCN(C(=O)c1ccccc1-c1ccccc1F)C2 14741725 FXFLCOGYIWZBAR-UHFFFAOYSA-N 446.526 4.144 0 50 IIAA Cc1c(C(=O)NCc2ccccc2)sc2ncnc(NCc3ccc4c(c3)OCO4)c12 14995978 LTTQQYYBLXYKAR-UHFFFAOYSA-N 432.505 4.271 0 50 IIAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)C1CCN(C(=O)C2CCOCC2)CC1 15070746 HNXFMDNSWSMKNT-UHFFFAOYSA-N 431.536 4.439 0 50 IIAA Cc1ccc(CN2CCN(CC(=O)Nc3nc(-c4ccc(C)c(C)c4)cs3)CC2)cc1 23095844 MRCOKZPVSOOZNJ-UHFFFAOYSA-N 434.609 4.492 0 50 IIAA CN(Cc1nc(-c2ccc(C(F)(F)F)cc2)no1)CC1(N2CCOCC2)CCCCC1 96753149 JUZKYRKNOYVPTA-UHFFFAOYSA-N 438.494 4.222 0 50 IIAA Cc1ccc(Cl)cc1N(CC(=O)N[C@H]1C[C@H]2CC[C@H]1C2)S(=O)(=O)c1ccccc1 101864032 CLZWULPKOWQEBM-ZWOKBUDYSA-N 432.973 4.149 0 50 IIAA CC(=O)Nc1ccc(C(=O)N2CCCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)CC2)cc1 169755639 XXEFKZXTZRBYPU-UHFFFAOYSA-N 437.931 4.041 0 50 IIAA Cc1csc(SCc2c(C(=O)N3CC[S@@](=O)C[C@@H](C)C3)oc3ccccc23)n1 225461022 IDCWWDYPNSRRKU-CFJPQMKISA-N 434.608 4.331 0 50 IIAA Fc1ccc(-c2noc(-c3nnn4c3CO[C@H](c3ccc(Br)cc3)C4)n2)cc1 263616140 HIHQZBQLOKSOOF-INIZCTEOSA-N 442.248 4.168 0 50 IIAA O=C(N[C@@H]1CCCN(C(=O)[C@H]2C[C@]23CCCc2ccccc23)C1)c1cc2ccccc2o1 446625248 SCLMNPRXEYHEER-NTOOTBGVSA-N 428.532 4.448 0 50 IIAA COc1ccc(C(=O)NCc2ccc3c(c2)nc(C)n3C)cc1Oc1ccc(CN)cc1F 1857689463 QIMDQVFZZDBOBB-UHFFFAOYSA-N 448.498 4.210 0 50 IIAA COc1ccc(CCN(C)C(=O)c2cc(-c3ccc(F)cc3)nn2C)cc1Br 1875358532 ZFZXMCFAXOZEGQ-UHFFFAOYSA-N 446.320 4.312 0 50 IIAA Cc1c(Br)ccc(NC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)c1C 1106387 OBRXWPMVVYGKBW-UHFFFAOYSA-N 446.370 4.355 0 50 IIAA Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c(C(=O)c2ccccc2)c1 1196276 SWFGQUAWHLJNQS-UHFFFAOYSA-N 448.544 4.263 0 50 IIAA CCN(c1ccccc1)c1nc(N(CC)c2ccccc2)nc(-n2nnc(C(C)=O)c2C)n1 1422515 NDNOKBOOCMURBV-UHFFFAOYSA-N 442.527 4.279 0 50 IIAA COc1cc([C@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C3=C2C(=O)OC3)cc(OC)c1OC 1427653 KKVUUXWAJAMVNV-OAHLLOKOSA-N 443.883 4.006 0 50 IIAA O=C(Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)c1ccc(Br)o1 2778179 IAFLHSXJKLRQDT-UHFFFAOYSA-N 436.134 4.235 0 50 IIAA COC(=O)[C@@](O)(c1ccc(N(C)C(=O)c2ccc(Cl)cc2Cl)cc1)C(F)(F)F 2819919 BRQVESFTIHKFLN-KRWDZBQOSA-N 436.213 4.193 0 50 IIAA Cc1ccc(CN(CC(=O)N[C@@H](C)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 2991683 FCFJVODIGRUSKS-NRFANRHFSA-N 436.577 4.372 0 50 IIAA COc1ccc(OC)c(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4)c3C)no2)c1 4111999 IJPPTSNWQLJFSU-UHFFFAOYSA-N 432.480 4.473 0 50 IIAA Cc1ccc(N2C(=S)N(c3ccc(Cl)c(Cl)c3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1 6157528 UTWXLWKYHILFFW-IAGOWNOFSA-N 427.378 4.079 0 50 IIAA CCOC(=O)C1=C(COc2ccc(F)cc2Cl)NC(=O)N[C@H]1c1cc(C)ccc1C 8829932 ZWJGFHOKMUWIOU-FQEVSTJZSA-N 432.879 4.346 0 50 IIAA Cc1cc(C(=O)NCc2nc(-c3cccc(NC(=O)c4ccoc4C)c3)oc2C)nc(C)n1 11995750 CLXJXOWJGGWQLK-UHFFFAOYSA-N 445.479 4.141 0 50 IIAA Cc1nn(C)c(Cl)c1CN1CCC(C(=O)Nc2cccc(-c3cscn3)c2)CC1 15073976 CACMNYQTPBFWHO-UHFFFAOYSA-N 429.977 4.356 0 50 IIAA Cc1ccc(N(C(=O)COc2ccc(Cl)cc2Cl)[C@@H]2C=CS(=O)(=O)C2)cc1 22170580 LROHECBYXRWULM-MRXNPFEDSA-N 426.321 4.025 0 50 IIAA Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4cnn5ccncc45)cc3)sc2c1 225840669 DTKWLLAZRHVLQL-UHFFFAOYSA-N 443.488 4.110 0 50 IIAA C[C@H]1Oc2ccccc2[C@@H]1NC(=O)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 808813216 FGTWUAGJPNDVAS-QVKFZJNVSA-N 436.537 4.290 0 50 IIAA Cc1cc(-c2ccc(C)c(S(=O)(=O)N3CCC([C@H](O)c4cccs4)CC3)c2)on1 952966595 XJJVVWRMRKNJAW-NRFANRHFSA-N 432.567 4.154 0 50 IIAA CS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCCC[C@H]2Cc2cc(F)ccc2F)c1 1875332797 KVGKTTVVIRRJSQ-HNNXBMFYSA-N 427.900 4.259 0 50 IIAA Cc1ccccc1C[C@H](CO)CN[C@H](C)CCc1ccc(I)cc1 2325841700 DKIYIDNGRIOKOC-MJGOQNOKSA-N 437.365 4.362 0 50 IIAA CC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3 634519 GSJYHJAQOAOALX-NRFANRHFSA-N 435.476 4.282 0 50 IIAA CCN(CC(=O)Nc1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccc2ccccc2c1 1063431 WNOPMCLJGDVQLX-UHFFFAOYSA-N 432.929 4.151 0 50 IIAA CC(=O)Nc1ccc(-c2nnc(SCC(=O)c3ccc(Br)cc3)n2C)cc1 1123015 CQJQYEJPWFSVMC-UHFFFAOYSA-N 445.342 4.178 0 50 IIAA CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)COc2ccc(C(C)(C)C)cc2)c1 1165434 WWGOGNUKCILLDO-UHFFFAOYSA-N 427.570 4.471 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2C)c2ccc(Cl)cc2)cc1 1171531 MYBFXQXYYCOYLX-UHFFFAOYSA-N 442.968 4.469 0 50 IIAA COc1ccc(N(CC(=O)Nc2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 1213838 SNLQKBKHTQONPG-UHFFFAOYSA-N 430.913 4.183 0 50 IIAA CCc1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1 1220315 ACHWBTCGEXHIOT-UHFFFAOYSA-N 438.549 4.400 0 50 IIAA Cn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1-c1ccc(Cl)cc1Cl 9601185 SLRBPQKTVFGNKD-UHFFFAOYSA-N 437.308 4.218 0 50 IIAA Cc1ccn(CCC(=O)N(Cc2cccnc2)CC2CCN(Cc3ccccc3C)CC2)n1 11820515 NUIPGUWGRBOGAQ-UHFFFAOYSA-N 445.611 4.226 0 50 IIAA O=C(CSc1ccccc1)NC[C@@H]1CCC2(CCN(Cc3ccccc3F)CC2)O1 11880569 YAJLQWKRSWKABK-FQEVSTJZSA-N 428.573 4.248 0 50 IIAA COc1ccc(C(=O)N2CCC[C@@H](C(=O)c3ccc(Cl)cc3C)C2)c(OC)c1OC 12764363 GTZOUSCZWIYBFG-OAHLLOKOSA-N 431.916 4.409 0 50 IIAA COc1ccc(CN2C(=O)N(C)C3(CCN(CC[C@@H](C)c4ccc(C)o4)CC3)C2=O)cc1 14542935 SZRIOSIHLQKJQT-GOSISDBHSA-N 439.556 4.019 0 50 IIAA Oc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cnc(N3CCOCC3)s2)c1 20598800 PODISRKATPIDHF-XMMPIXPASA-N 446.576 4.314 0 50 IIAA COCCN(Cc1ccc(F)cc1OC)C[C@H]1CCCN(C2Cc3ccccc3C2)C1 55071922 KOOVHFRUWBNFIY-HXUWFJFHSA-N 426.576 4.162 0 50 IIAA CN1C(=O)N=C(O)[C@@]2(Cc3cc4ccccc4nc3N3[C@H]4CC(C)(C)C[C@@](C)(C4)[C@@H]32)C1=O 248339419 STYLTALLJCVUIA-HOXZFZMZSA-N 432.524 4.099 0 50 IIAA biogenic COCCn1c(C)cc(C)c(C(=O)N[C@H]2CCCc3c2[nH]c2c(Cl)cccc32)c1=O 252490545 KWUJAMUIXBBWEG-SFHVURJKSA-N 427.932 4.054 0 50 IIAA CS(=O)(=O)c1ccc(CNC(=O)N2CCC[C@H]2c2nc3ccccc3s2)cc1Cl 429133281 YIEBDXJLMOJENQ-INIZCTEOSA-N 449.985 4.400 0 50 IIAA COc1cc(CN(CCc2ccccc2)C(=O)[C@H]2CC(=O)OC23CCCC3)cc(OC)c1 1506424334 ZXGOUODVUACOHI-HSZRJFAPSA-N 437.536 4.151 0 50 IIAA Cc1oc(-c2ccccc2)nc1CC(=O)N[C@@H]1COC[C@H]1Cc1ccnc2ccccc12 1704354225 XIZHIWHTUCGRAY-HYBUGGRVSA-N 427.504 4.115 0 50 IIAA O=C(c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1)N1CCCC1 845203 NRTQQAXBRLKZJG-UHFFFAOYSA-N 439.235 4.414 0 50 IIAA O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccc(F)c(Cl)c1 1145791 JKNIGHQQMJPOSS-UHFFFAOYSA-N 440.924 4.108 0 50 IIAA CS(=O)(=O)N(CC(=O)Nc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1Cl 1164664 DUFBKUQQZPIVHN-UHFFFAOYSA-N 441.258 4.417 0 50 IIAA COc1ccc2[nH]c(C)c(CCNC(=O)[C@@H]3CCCC[C@H]3C(=O)OCC(F)(F)F)c2c1 1423643 ZUXLEFNPFXHKRL-IAGOWNOFSA-N 440.462 4.056 0 50 IIAA biogenic,in-vitro COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccccc1Cl)c1ccccc1 2884981 ONZQNHRTSWMBDI-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA CCOc1ccc(NC(=O)CSc2nnc(NC(=O)CCc3ccccc3)s2)cc1 9012977 UWJHXVJAEJXRJC-UHFFFAOYSA-N 442.566 4.239 0 50 IIAA CN(Cc1cnn(-c2ccc(F)cc2)c1)C(=O)c1cn(Cc2cccc3ccccc23)nn1 11814584 WURZVIPYKODHDE-UHFFFAOYSA-N 440.482 4.077 0 50 IIAA COc1ccc(CN(C)Cc2ccc(C)o2)cc1OC[C@@H](O)CN1CCCCCCC1 12057390 RJRZNVXKRTXTGV-QFIPXVFZSA-N 430.589 4.234 0 50 IIAA COCc1ccc(C(=O)N2CCC[C@@H](CCC(=O)Nc3cc(Cl)ccc3OC)C2)o1 12208590 XZKOZIPPGYXUEM-HNNXBMFYSA-N 434.920 4.359 0 50 IIAA CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Cl)cc3)cc2)CC1 12381298 ZMVDKNPQASTDNR-UHFFFAOYSA-N 429.948 4.052 0 50 IIAA CCc1ccc(N2CC3=C(C2=O)[C@H](c2ccc(Br)cc2)NC(=O)N3C)cc1 12413360 UQPYLDMOGIHUFC-IBGZPJMESA-N 426.314 4.009 0 50 IIAA O=C(c1ccc2c(c1)OCO2)[C@@H]1CCCN(C(=O)c2csc(-c3cccs3)n2)C1 12443181 DVOKKJDVWVUKRP-CQSZACIVSA-N 426.519 4.335 0 50 IIAA O=C(NC(=S)Nc1ccccc1OC(F)F)c1ccc(I)cc1 13946309 IVNAPRKUSQEJEZ-UHFFFAOYSA-N 448.232 4.019 0 50 IIAA CCc1cc(C(=O)OC)c(NC(=O)[C@@H](CC)n2nc(C(F)(F)F)c3c2CCC3)s1 20607574 JHIVVZXKKMTOAP-CYBMUJFWSA-N 429.464 4.391 0 50 IIAA C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C 33954928 UFUVJROSOIXJGR-WLISBCLRSA-N 428.481 4.472 0 50 IIAA biogenic,in-vitro O=C(N[C@@H]1CCCN(c2cc(-c3ccccc3)n[nH]2)C1)c1ccc(OC(F)(F)F)cc1 169753351 YUPMLNHGMYPKKI-QGZVFWFLSA-N 430.430 4.374 0 50 IIAA O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 245239945 HROKOPSLEPNVPX-CZYKHXBRSA-N 444.487 4.286 0 50 IIAA Cc1nc(N2CCC(C(=O)N3CCC(Oc4ccccc4F)CC3)CC2)nc2ccccc12 299783845 RAHUWLXZEJVFNA-UHFFFAOYSA-N 448.542 4.364 0 50 IIAA O=C(Nc1ccc(F)cc1)C1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2F)CC1 488793923 JSMOFMNTAIUOSI-UHFFFAOYSA-N 448.413 4.023 0 50 IIAA O=S(=O)(c1ccccc1Br)N(Cc1ccccc1)C[C@H](O)c1ccccc1 796082099 RKRZUQZYASCROP-FQEVSTJZSA-N 446.366 4.374 0 50 IIAA CC(=O)N1CCCc2cc(S(=O)(=O)N(Cc3ccc(F)cc3F)CC(C)C)ccc21 1875257394 GKZNQWIHRLVAIE-UHFFFAOYSA-N 436.524 4.111 0 50 IIAA O=C1C[C@H](N2CCc3c(Cl)ccc(F)c3C2)C(=O)N1c1ccc(OC(F)(F)F)cc1 2325828636 NEMHKRNXYDSGEJ-KRWDZBQOSA-N 442.796 4.068 0 50 IIAA COc1ccc(NC(=O)c2nc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)cc1OC 677442 OUXDLZJLRMVUPD-UHFFFAOYSA-N 443.385 4.080 0 50 IIAA Fc1ccc(Nc2nc3nonc3nc2Nc2ccc(I)cc2)cc1 832963 QRTCBAURJCNMAD-UHFFFAOYSA-N 448.199 4.244 0 50 IIAA CCOc1ccc(N(CC(=O)Nc2cccc(C)c2)S(=O)(=O)c2ccc(F)cc2)cc1 1072848 NVFZMEMUJUAAOR-UHFFFAOYSA-N 442.512 4.367 0 50 IIAA COc1c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)ccc(Cl)c1Cl 1073052 VQNJITVVHSHSBM-UHFFFAOYSA-N 429.369 4.130 0 50 IIAA CCn1c(CNC(=O)c2ccccc2F)nnc1SCc1ccc(Br)cc1 1118158 SOZFKAOIEDPMPS-UHFFFAOYSA-N 449.349 4.422 0 50 IIAA CCOc1cc(/C=C2\N=C(c3ccccc3)OC2=O)c(Br)cc1OC(C)=O 1125488 AFFSCFLXFNDQGX-SXGWCWSVSA-N 430.254 4.118 0 50 IIAA CCOC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OCC)C1c1cccc(O)c1 1141950 VOOHDJSUAJRCSW-UHFFFAOYSA-N 425.456 4.025 0 50 IIAA CCCOc1ccc(/C=C/C(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)cc1OC 1771586 DVNIMHYXTTXAQF-DNGMOHDESA-N 428.554 4.421 0 50 IIAA CS(=O)(=O)N(CC(=O)Nc1ccc(F)c(F)c1)c1ccc(Cl)c(C(F)(F)F)c1 2858276 ACNOQLSMTRMDBH-UHFFFAOYSA-N 442.793 4.042 0 50 IIAA Cc1ccc(NC(=O)[C@@H]2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)cc1Cl 9211160 HYVLHMQWEIQTND-MRXNPFEDSA-N 438.963 4.370 0 50 IIAA Cc1cccc(C(=O)N(CCCN(C)C)CC2CCN(C3Cc4ccccc4C3)CC2)c1 11714823 YMKWHOSNWYLQRS-UHFFFAOYSA-N 433.640 4.268 0 50 IIAA O=C(c1cn(Cc2ccc(Cl)cc2)nn1)N1CCCC[C@@H]1c1nc2cc(F)ccc2[nH]1 11935175 HZKMOEMJDXRXKP-HXUWFJFHSA-N 438.894 4.363 0 50 IIAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)Cc2cccs2)O3)n1 12051840 GVUDHCJLJBFXRV-CQSZACIVSA-N 431.970 4.243 0 50 IIAA CCn1cc(CN2CCC(Oc3ccc(C(=O)NC4CCCC4)cc3Cl)CC2)cn1 12056726 FVXQCULWNIEIPA-UHFFFAOYSA-N 430.980 4.272 0 50 IIAA C[C@@H](CNC(=O)Cc1cccs1)Oc1ccc(CN2CCN(c3ccccc3)CC2)cc1 12247919 XVOKTLZAIQJWDT-NRFANRHFSA-N 449.620 4.197 0 50 IIAA COC(=O)c1c(NC(=O)C2CCC2)c2cc(NC3CCC3)cnc2n1CCc1ccccn1 14744298 XIKRPCJIYUDPCY-UHFFFAOYSA-N 447.539 4.164 0 50 IIAA COC(=O)c1sccc1NC(=O)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 17095726 BQGCTWRHHJMNTN-UHFFFAOYSA-N 428.341 4.191 0 50 IIAA CCOC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1CN(C)[C@@H](C)c1ccon1 20351227 PHJOPBKYOMKMKD-HNNXBMFYSA-N 437.525 4.354 0 50 IIAA CCn1ncc([C@@H](C)NC(=O)Cn2nc(C)c3c(C(F)(F)F)cc(C4CC4)nc32)c1C 20605927 MZOJLFPLAHZPMR-LLVKDONJSA-N 434.466 4.038 0 50 IIAA CCc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(O)c(OC)c3)C2=O)cc1 137472171 UNADECRQZGYGGY-KMDXXIMOSA-N 444.487 4.014 0 50 IIAA COc1ccc(-c2ccnc3nc(CCc4c[nH]c5ccccc45)nn23)c(OC)c1OC 263587147 CSKPYKXFAPOSRI-UHFFFAOYSA-N 429.480 4.084 0 50 IIAA CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1cc(OC)ccc1OC 263615311 BSDGWFHCVRCFPP-UHFFFAOYSA-N 447.534 4.410 0 50 IIAA Cc1c(C2CC2)nc2ccc(Br)cc2c1C(=O)NC[C@@H](C)N1CCCCC1=O 471113382 OQUSFGLLRSCYRH-CYBMUJFWSA-N 444.373 4.314 0 50 IIAA COc1ccc(-n2nc(Cc3c(Cl)cccc3Cl)nc2[C@@H]2CC(=O)N(C)C2)cc1 1875340492 DQYOZKIAOWYRRA-CYBMUJFWSA-N 431.323 4.119 0 50 IIAA Cc1ccc(SCc2nnc(N3Cc4ccccc4C3)n2CCCC(=O)NC2CC2)cc1 1875359931 UEGWKDGQAKGDLI-UHFFFAOYSA-N 447.608 4.458 0 50 IIAA CSc1ccc(Br)cc1CCNC(=O)N1CCC(n2cc(C)cn2)CC1 2325820408 UENLQMCPIYLUCA-UHFFFAOYSA-N 437.407 4.265 0 50 IIAA CCOc1ccccc1N1CCN(Cc2cc(Br)c(OC)cc2OC)CC1 752313 RHQLIQYGIDWJSE-UHFFFAOYSA-N 435.362 4.187 0 50 IIAA COc1ccc(NC(=O)c2cnn3c2N[C@H](c2ccco2)C[C@@H]3C(F)(F)F)c(OC)c1 866686 LDCHHMCNLPLOEI-WMLDXEAASA-N 436.390 4.406 0 50 IIAA O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccccc1C(=O)NCCc1ccccc1 1115146 QIEFAEPTUMLOML-UHFFFAOYSA-N 449.510 4.411 0 50 IIAA Cc1ccc(S(=O)(=O)CCC(=O)OCc2cccc(C(=O)Oc3ccccc3)c2)cc1 1124231 CMSROAWZCMRJTN-UHFFFAOYSA-N 438.501 4.121 0 50 IIAA CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 1128389 QKFJQJPMZCGJHQ-QHCPKHFHSA-N 438.549 4.004 0 50 IIAA CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2cccc(Br)c2)NC(=S)N1 1143124 AYKYMAYWYHHAOH-GOSISDBHSA-N 430.371 4.497 0 50 IIAA CCOc1ccc(N(CC(=O)Nc2ccc(CC)cc2)S(=O)(=O)c2ccccc2)cc1 1146418 FLACUGPNVRQEEA-UHFFFAOYSA-N 438.549 4.482 0 50 IIAA Cc1nn(Cc2ccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)o2)c(C)c1Cl 2800426 NWFPHGKCKFQBLG-UHFFFAOYSA-N 444.886 4.238 0 50 IIAA COC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1C 2861326 XGMKZUQNGAOVGN-UHFFFAOYSA-N 443.546 4.499 0 50 IIAA COc1ccc(CNCC2CCCCC2)cc1OC[C@H](O)CN(C)Cc1ccccc1 12193240 MWCNFXZUOKUSNG-XMMPIXPASA-N 426.601 4.237 0 50 IIAA O=S(=O)(c1cccc2ccccc12)N1CCC[C@@](CO)(Cc2cccc(Cl)c2)C1 12439353 VXBJYBVSJMMDTP-HSZRJFAPSA-N 429.969 4.499 0 50 IIAA O=C(/C=C/c1ccccc1)N[C@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl 19911888 ASYCIWWSLUVJPH-LPQFERQCSA-N 428.772 4.499 0 50 IIAA CCOc1cc2c(cc1OCC)[C@H](c1cc(OC)c(OC)cc1Br)NCC2 20478023 QZOWSGFQNCCZEG-OAQYLSRUSA-N 436.346 4.499 0 50 IIAA Cc1c(C(=O)N[C@@H](c2ccc(Br)cc2)[C@H](C)CO)cnn1-c1ccccc1 253433225 UGZILRZQMSHNLC-JLTOFOAXSA-N 428.330 4.043 0 50 IIAA Cc1cc(NC(=O)CS(=O)(=O)Cc2ccc(F)cc2Cl)ccc1Br 498649073 NILZFXLJCHVYLC-UHFFFAOYSA-N 434.714 4.104 0 50 IIAA Cc1ccc(N2CCC[C@H](NC(=O)c3cc(C4CC4)nc4c3cnn4C(C)C)C2=O)cc1 742008943 VYJGSIGUKBAYNL-NRFANRHFSA-N 431.540 4.123 0 50 IIAA O=S(=O)(c1ccc(OC(F)(F)F)cc1Br)N1CCCC(F)(F)CC1 1475500999 VYWYIKUVSDRSPT-UHFFFAOYSA-N 438.212 4.158 0 50 IIAA O=C(c1ccc(Oc2ccc(Cc3nn[nH]n3)cc2)cc1)N1CC(C[C@@H]2C[C@H]3CC[C@H]2C3)C1 1875343802 VFZPEFYEXNKMLP-NYVOZVTQSA-N 443.551 4.481 0 50 IIAA Cc1ccc2oc(-c3ccc(NC(=O)N[C@H](CC(F)(F)F)C(=O)O)c(F)c3)nc2c1 1875345498 ZMBHMXHLJGEAIC-CQSZACIVSA-N 425.338 4.469 0 50 IIAA Cc1ccc(N([C@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1 1064752 CBKJMKHIXUWAMJ-GFCCVEGCSA-N 434.867 4.460 0 50 IIAA O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)Nc1cccc(F)c1 1076620 SFZSRZOWEGECLI-UHFFFAOYSA-N 440.924 4.108 0 50 IIAA CCOc1ccc(CN2CCC[C@@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)cc1 11662098 PQXDSGJHECNVIX-FQEVSTJZSA-N 440.584 4.411 0 50 IIAA COc1ccc(OCC(=O)N2CCC(n3c([C@H]4CCCO4)nc4ccccc43)CC2)cc1 11784519 KRYTYFNFJZBRFN-HSZRJFAPSA-N 435.524 4.139 0 50 IIAA O=C(/C=C/c1cccnc1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@H]1CCCO1 12320512 DUSVBSQKMSGVIJ-HBRDYDSTSA-N 437.559 4.154 0 50 IIAA COc1cc(NC(=O)CC[C@@H]2CCCN(C(=O)c3ccccc3C(C)=O)C2)cc(OC)c1 12585910 BYDKDVSTWBPWDI-SFHVURJKSA-N 438.524 4.178 0 50 IIAA Cc1nc2c(-c3ccccc3)c(C)nn2c(NCCN2CCOCC2)c1Cc1ccccc1 20478568 MNOOMAYZJYJMJC-UHFFFAOYSA-N 441.579 4.348 0 50 IIAA COc1ccc(CN[C@@H]2C[C@@H](C(=O)NC(C)C)N(Cc3ccccc3Cl)C2)c(C)c1C 23362714 YHEHPXTXPRCTCF-GGAORHGYSA-N 444.019 4.223 0 50 IIAA O=C(COc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1)c1ccc(Cl)cc1 239159575 MJNZJDDNBFFZJA-PWCQDKJGSA-N 433.891 4.159 0 50 IIAA COc1ccc(N2C(=O)[C@@H](CCC(=O)NC(c3ccccc3)c3ccccc3)N=C2O)cc1 252485306 GQTUCRZIYPPVTH-JOCHJYFZSA-N 443.503 4.010 0 50 IIAA C[C@H]1CN(c2ccc(CNC(=O)N[C@@H]3CCc4ccc(-c5ccccc5)cc43)cn2)CCO1 487900000 UNTFXXBVYVJGJU-UQBPGWFLSA-N 442.563 4.460 0 50 IIAA O=C(Nc1ccc(-c2nn[nH]n2)cc1)c1cc(-c2cccs2)nc2onc(C3CC3)c12 1875255729 WOYSQOGSOPBBAQ-UHFFFAOYSA-N 429.465 4.261 0 50 IIAA Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(CO)(c5ccccc54)[C@@H]3C2=O)cc1Cl 1060787 IYLLGNSMCDWZBE-VUUXHMSQSA-N 429.903 4.192 0 50 IIAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1CCC2(CC1)OCCO2 1121214 VHOUCDYQAHKEAR-UHFFFAOYSA-N 446.594 4.051 0 50 IIAA O=C1[C@H]2[C@H](C(=O)N1c1cccc3ccccc13)C1c3ccccc3C2(CO)c2ccccc21 1195006 AWCKCQMBGQNQFE-NSIFAMOJSA-N 431.491 4.383 0 50 IIAA O=C1OC(c2cc(I)ccc2Cl)=N/C1=C\c1cccc(F)c1 2850070 KXVNUCFGUDZUHL-AUWJEWJLSA-N 427.600 4.428 0 50 IIAA CC(C)C[C@]1(C2CCN(C(=O)C3CCCCC3)CC2)NC(=O)N(Cc2cccs2)C1=O 12159366 WWUBKEOPDOFNMB-XMMPIXPASA-N 445.629 4.404 0 50 IIAA COc1ccc(-c2nc3ccccc3n2C2CCN(C(=O)CCC(C)=O)CC2)cc1OC 12242037 ZCKJNRBSOZLPSS-UHFFFAOYSA-N 435.524 4.253 0 50 IIAA CCOC(=O)[C@]1(CCc2ccccc2)CCCN(C(=O)c2cccc(Cn3cccn3)c2)C1 12466472 BEFQTCHSHDVZJD-MHZLTWQESA-N 445.563 4.350 0 50 IIAA CC(C)(C)c1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(F)cc2)cc1 13618037 APDVGRBZNXOVEU-XGHQBKJUSA-N 438.421 4.227 0 50 IIAA CC(=O)c1ccccc1-c1ccc2c(c1)C[C@H](CNC(=O)c1ccc3c(c1)OCCO3)O2 14990771 NAMILEMMIBCPHF-HXUWFJFHSA-N 429.472 4.061 0 50 IIAA Cn1c(SCC(=O)Nc2ccccc2C(=O)NCc2ccccc2)nc2ccccc21 15930198 INBRGNJQXLEKAU-UHFFFAOYSA-N 430.533 4.234 0 50 IIAA CC(=O)N1CCN(c2nc3cc(Cl)ccc3cc2CNC[C@H](C)c2ccccc2)CC1 19301065 BFALZVVVQQFJRN-SFHVURJKSA-N 436.987 4.450 0 50 IIAA COCCN(Cc1ccc2nsnc2c1)C[C@@H]1CCCN(C2Cc3ccccc3C2)C1 55226820 IPBOPSDHNXYMPS-FQEVSTJZSA-N 436.625 4.019 0 50 IIAA CSc1ccc2cc(CNC[C@H]3COCCO3)c(OCc3ccccc3F)nc2c1 82039474 WQKVPAJUWDHARW-IBGZPJMESA-N 428.529 4.180 0 50 IIAA O=C1C[C@H](N2CCN(c3ccc(Cl)cc3)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1 95483171 QZFUVBQRVIYKQD-SFHVURJKSA-N 438.742 4.101 0 50 IIAA CN(c1ccccc1)c1ccccc1C(=O)NC[C@@H](c1cccc(F)c1)N1CCOCC1 109245344 ZESSYFNSVJVBCK-VWLOTQADSA-N 433.527 4.397 0 50 IIAA Cc1cccc(S(=O)(=O)Nc2nccn2Cc2ccccc2Cl)c1Br 225395517 FEHJXOFFWIYWRE-UHFFFAOYSA-N 440.750 4.457 0 50 IIAA CC(=O)N1CC[C@H](NCc2ccc(NC(=O)c3cccnc3)cc2)c2ccc(F)cc2C1 225614948 CXEYQOHESQQHAV-DEOSSOPVSA-N 432.499 4.056 0 50 IIAA COc1ccccc1-c1cc(C(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@H]32)[nH]n1 230275975 PTXIOAJNXSNJKH-XYOFRCHLSA-N 432.568 4.121 0 50 IIAA O=C(Nc1cccc2ccccc12)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 247734172 JSMWPMLIZZLYKH-KJNIBPJZSA-N 436.511 4.197 0 50 IIAA COCCn1ccc2c(OCC(=O)N[C@@H](CC(C)C)c3nc4ccccc4[nH]3)cccc21 263588906 ZRVJCBUKMACNBA-NRFANRHFSA-N 434.540 4.446 0 50 IIAA CCn1ncc2c(C(=O)N=c3nc(Cc4ccccc4)[nH]s3)cc(-c3ccccc3)nc21 410375216 ZTNCICJQLCHTSD-UHFFFAOYSA-N 440.532 4.235 0 50 IIAA CCS(=O)(=O)c1ccc(CNC(=O)NC2(c3ccc(F)cc3F)CCCC2)s1 472301987 UOLYIBURNUPLGD-UHFFFAOYSA-N 428.526 4.089 0 50 IIAA O=C(O)[C@@H]1CN(Cc2ccccc2OCc2c(F)cccc2Cl)CC12CCOCC2 1857684753 BXICMBAMXCNJJW-SFHVURJKSA-N 433.907 4.371 0 50 IIAA O=C(Nc1cccc(COC[C@H]2CCCCO2)c1)c1cnn2c(-c3cccnc3)ccnc12 1875352908 FUBXPLVTYNOKTO-OAQYLSRUSA-N 443.507 4.129 0 50 IIAA COc1ccc(CCCCC(=O)N2CCC3(CC2)OCCc2cccc(OC)c23)cc1O 2356136983 NSYCXTUODUYVFS-UHFFFAOYSA-N 439.552 4.213 0 50 IIAA O=C(N[C@H]1CCOC1)c1ccc(-c2ccc3[nH]c(O)c(-c4cccs4)c(=O)c3c2)cc1 2356169170 VSQDRSVOMQQYGR-KRWDZBQOSA-N 432.501 4.148 0 50 IIAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NC(C)C)c(Cl)c3n2)cc1OC 709076 WQEZRSKSBCQSPL-UHFFFAOYSA-N 442.825 4.224 0 50 IIAA C[C@H]1SC(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)n2)=NC1=O 1064010 FGQCHXLNEWPLGY-CQSZACIVSA-N 434.546 4.037 0 50 IIAA CCc1ccc(-n2nc3ccc(NC(=O)c4cc(OC)c(OC)c(OC)c4)cc3n2)cc1 1167440 YLESLWIOJULEGZ-UHFFFAOYSA-N 432.480 4.261 0 50 IIAA O=S(=O)(NCCCn1nc(C(F)(F)F)cc1C1CC1)c1cc(Cl)ccc1Cl 2775096 WMWJJQWRLQPGCR-UHFFFAOYSA-N 442.290 4.455 0 50 IIAA CCN1CCN(c2ccc(NC(=O)COc3c(C)cc(C)cc3Br)cc2)CC1 9426147 SGXURIBJGMLNDY-UHFFFAOYSA-N 446.389 4.225 0 50 IIAA COC(=O)CC[C@H](C)N1CCC(CCC(=O)N2CCC(Cc3ccccc3)CC2)CC1 12458680 FUSRXZUGPLZMNV-NRFANRHFSA-N 428.617 4.302 0 50 IIAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(Cc3csc(C(C)=O)c3)CC2)c1 12468990 GWVWGKLWHQUVFI-UHFFFAOYSA-N 442.581 4.239 0 50 IIAA CNS(=O)(=O)c1cc(NCc2ccsc2)cc(C(=O)Nc2ccc3c(c2)CCC3)c1 14743279 ZUIMFGPAIIBNFC-UHFFFAOYSA-N 441.578 4.009 0 50 IIAA O=C(Nc1ccc(Br)cc1)c1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 18155581 ZNQXZTWGLYOZBG-QZTJIDSGSA-N 427.298 4.381 0 50 IIAA CCN1CCN(Cc2cc3ccc(F)cc3n(CCSc3ccccc3)c2=O)CC1 23360796 ISVHMNLIEXHZFW-UHFFFAOYSA-N 425.573 4.070 0 50 IIAA COc1ccc([C@@H]2C3=C(Oc4c2c(=O)oc2ccccc42)[C@@H]2C=CC=C[C@H]2OC3=O)cc1 222306349 RXPQRHFMXYPCME-YVWKXTFCSA-N 426.424 4.248 0 50 IIAA C[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)c2C(=O)NC2CCCC2)C1 239038575 DMPXRHLEUQSPJJ-FVQBIDKESA-N 430.570 4.151 0 50 IIAA CC1(C)CC[C@H](NC(=O)N2C[C@@H](C[C@@H]3COCC(=O)N3)c3ccccc32)c2ccccc21 489182782 GFTSTCLHBPFEAW-HMFYCAOWSA-N 433.552 4.018 0 50 IIAA CC[C@H](C)[C@@H](NC(=O)c1cc(=O)c(OCc2ccccc2)c[nH]1)c1nc2ccccc2[nH]1 888090351 UDLMKTYYDRSGOS-QMHKHESXSA-N 430.508 4.347 0 50 IIAA Cc1cc(C(=O)N2CCN(S(=O)(=O)c3cc(C(C)C)ccc3C(C)C)CC2)c(C)o1 1875340896 XZILUQCHZKAPOS-UHFFFAOYSA-N 432.586 4.290 0 50 IIAA COc1ccc(Oc2coc3cc(OCC(=O)NCc4ccccc4)ccc3c2=O)cc1 790582 XFWASSYKMNVPLG-UHFFFAOYSA-N 431.444 4.289 0 50 IIAA CC(C)C12CN(C(=O)c3ccccc3)CC(C(C)C)(CN(C(=O)c3ccccc3)C1)C2=O 915640 LPKNMGHBKWUVGJ-UHFFFAOYSA-N 432.564 4.152 0 50 IIAA biogenic COc1ccccc1C(=O)N[C@@H](NC(=S)Nc1ccc(C)cc1)C(Cl)(Cl)Cl 3051988 GFLXYIJSPBSULP-INIZCTEOSA-N 446.787 4.416 0 50 IIAA C[C@H]1CN(CCC(=O)N2CCC([C@@H](O)c3cccs3)CC2)Cc2cc(Cl)ccc2O1 12195513 JVKUDGHTPWGNNV-QMHKHESXSA-N 449.016 4.347 0 50 IIAA Cn1c(CCNC(=O)c2ccc(-c3ccccc3)cc2)nnc1SCc1ccccn1 14882757 WFOZBRJSNCIXDC-UHFFFAOYSA-N 429.549 4.142 0 50 IIAA COc1ccc(OCc2ccccc2F)c(/C=c2\sc3nc4ccccc4n3c2=O)c1 16213276 JRQKULSWVHCHPQ-XKZIYDEJSA-N 432.476 4.184 0 50 IIAA Cc1cc(C)c(NC(=O)Cn2nc(-c3ccc(C)c(NC(=O)C(C)C)c3)ccc2=O)c(C)c1 16650379 HANOOJUJMSGOMU-UHFFFAOYSA-N 446.551 4.377 0 50 IIAA O=C(NCCN1CCOCC1)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12 19850970 HEEQDXQPMRCTLD-UHFFFAOYSA-N 430.335 4.271 0 50 IIAA OC1=N[C@H](CN(Cc2ccccn2)Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)CC1 55200209 KWHHTSRHQWZURL-KRWDZBQOSA-N 431.418 4.272 0 50 IIAA C[C@@H]1C=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(Br)cc4)c3)C(=O)[C@H]12 95496427 JBCBMBMCISTXFL-UPRAQXHNSA-N 439.309 4.403 0 50 IIAA COc1ccccc1CCC(=O)N[C@H]1CCCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)C1 169753428 REIOIBHQGOVVBI-FQEVSTJZSA-N 438.959 4.457 0 50 IIAA O=C(COc1ccc(Cl)cc1)N[C@H]1CCCN(c2cc(-c3ccc(F)cc3)n[nH]2)C1 169753612 LDJWJEWMPQENIK-SFHVURJKSA-N 428.895 4.033 0 50 IIAA Cc1nnc([C@@H]2Cc3ccccc3CN2C(=O)c2cncc(-c3ccc4c(c3)CCO4)c2)o1 432661120 URAVCZJWQVVAJG-QHCPKHFHSA-N 438.487 4.315 0 50 IIAA C[C@H](Nc1ccc(S(N)(=O)=O)c(C(F)(F)F)c1)c1ccc(OCC(F)(F)F)cc1 470860352 SJGWDSQSQOXULD-JTQLQIEISA-N 442.381 4.467 0 50 IIAA C[C@@H](COc1ccccc1F)NC1CCC(NC(=O)COc2ccc(Cl)cc2)CC1 1347702094 PMEDBKARQNXGAL-IVMQYODDSA-N 434.939 4.342 0 50 IIAA Cc1cccc(NC(=O)CCNC(=O)c2c(-c3ccc(C(F)(F)F)cc3)noc2C)n1 1875262530 ACOZPNAFCCPMSB-UHFFFAOYSA-N 432.402 4.131 0 50 IIAA O=C(Nc1c(Cl)cccc1Cl)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 1157978 UFQZIJXHHRNUGU-UHFFFAOYSA-N 431.316 4.172 0 50 IIAA C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(OCc2ccccc2)cc1 2853657 ZUIQFBFRMJGZQG-INIZCTEOSA-N 444.940 4.225 0 50 IIAA CCOc1ccccc1NC(=O)c1c(NC(=O)CNCc2ccco2)sc2c1CCC2 6552815 LLPMFMXTTPNIGQ-UHFFFAOYSA-N 439.537 4.209 0 50 IIAA COc1ccc(CN2CC[C@H]3[C@H](CCC(=O)N3CCc3ccccc3F)C2)c(OC)c1C 11911424 QETCWAZKLHIUHJ-OFNKIYASSA-N 440.559 4.207 0 50 IIAA COc1ccc(N[C@@H]2CCCN(C(=O)c3cccc(-n4nc(C)cc4C)c3)C2)cc1OC 11937022 KAUNVANASZJPIL-OAQYLSRUSA-N 434.540 4.223 0 50 IIAA C=CCN1C(=O)C[C@@H](C(=O)OC)C12CCN(Cc1ccc(-c3ccccc3Cl)o1)CC2 11967482 WBCUDZBAHZXPLK-IBGZPJMESA-N 442.943 4.142 0 50 IIAA COc1ccc(/C=C/C(=O)NC[C@@H]2Cc3c(F)ccc(-c4nc(C)cnc4C)c3O2)cc1 12217844 LCMMKWCKCVUZJV-NJGYHNCTSA-N 433.483 4.041 0 50 IIAA CCCCc1nc(CN2CCC[C@H](CCC(=O)Nc3cc(OC)cc(OC)c3)C2)c[nH]1 12307181 BCCSPFZVLAZPMF-GOSISDBHSA-N 428.577 4.400 0 50 IIAA CC(C)CC(=O)N1CCN(c2ccc(NC(=O)COc3ccccc3Cl)cc2)CC1 12382076 TUMBHQDXRVWYJZ-UHFFFAOYSA-N 429.948 4.052 0 50 IIAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NC3CCCC3)cc12 14535237 MDASRBORJGRCOG-MAUKXSAKSA-N 442.560 4.341 0 50 IIAA O=C(Cc1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1 15836066 ASZSZCBRTXTJSZ-UHFFFAOYSA-N 433.939 4.484 0 50 IIAA CN(C[C@H](O)c1ccccc1)C(=O)CCN1Cc2ccccc2O[C@H](c2ccccc2F)C1 23130053 JONUFDYNOYCUHY-AHWVRZQESA-N 448.538 4.344 0 50 IIAA CCN(CC)C(=O)[C@H]1CCCN([C@@H]2CCC(=O)N(Cc3ccc4ccccc4c3)CC2)C1 39357083 WAUKMIDDXCQJPJ-LOSJGSFVSA-N 435.612 4.301 0 50 IIAA CC(C)c1csc2nc([C@@H]3CC(=O)N(c4ccc(Br)cc4)C3)[nH]c(=O)c12 170596419 BWUYAQMVANBARO-LLVKDONJSA-N 432.343 4.391 0 50 IIAA O=c1c2ccccc2ncn1C[C@H]1CC[C@H](C(=O)Nc2ccc3c(c2)OCCCO3)CC1 245257366 YUAAWGWGVRJPDN-IYARVYRRSA-N 433.508 4.003 0 50 IIAA CCN(Cc1ccccc1)c1nc(CNC(=O)[C@@H](C)n2nc(C)cc2C)nc2ccccc12 299765302 FCKSIBSNIVVZSH-HXUWFJFHSA-N 442.567 4.347 0 50 IIAA O=C(c1ccccc1)C1CCN(c2ncc(Cn3cc(Br)cn3)s2)CC1 302465392 SIGKVLCFKSSZAM-UHFFFAOYSA-N 431.359 4.250 0 50 IIAA Cc1nc(-c2cccc(C(F)(F)F)c2)[nH]c1C(=O)Nc1ccc2[nH]nc(C(=O)O)c2c1 1875257283 LXWIUGSYCBIGMT-UHFFFAOYSA-N 429.358 4.231 0 50 IIAA Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)NC[C@@]3(C)OCCc4ccccc43)c12 1875279508 QLCKZRDIGNSHKX-XMMPIXPASA-N 432.549 4.223 0 50 IIAA COc1ccc([C@@H](NC(=O)N[C@@H](c2ccc(Cl)cc2)c2nccn2C)C(F)F)cc1 1875336252 AWBYXIJJFUOXIU-MSOLQXFVSA-N 434.874 4.477 0 50 IIAA CCOc1ccccc1N1C[C@H](C(=O)Nc2ccc(Br)cc2Cl)CC1=O 1072520 MUUHQPOIJZNJBX-GFCCVEGCSA-N 437.721 4.493 0 50 IIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(SC)c2)c2ccccc2)cc1 1152805 CMFOKEXFVKVYGL-UHFFFAOYSA-N 442.562 4.251 0 50 IIAA O=C(/C=C/c1ccccc1)N[C@@H](NC(=S)Nc1ccccc1O)C(Cl)(Cl)Cl 2905356 HBUKBRDASJYJQI-OFAQMXQXSA-N 444.771 4.205 0 50 IIAA CC[C@@H]1CN(CCNC(=O)/C=C/c2nc3ccccc3s2)Cc2cc(OC)ccc2O1 12079513 ZQHRMISFEYQSCR-DOJUMQAQSA-N 437.565 4.108 0 50 IIAA COc1cccc(CC2=NO[C@@H](C(=O)N3CCC(Sc4ccc(F)cc4)CC3)C2)c1 12198975 UPVJZNDVUJTHRG-JOCHJYFZSA-N 428.529 4.305 0 50 IIAA CC(=O)c1cccc(CN2CCC(CCC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)CC2)c1 12705933 IINOPAQUWWSCNT-HHHXNRCGSA-N 447.623 4.272 0 50 IIAA O=C1C[C@@H](c2ccccc2)CN1CC(=O)N(Cc1ccc(OCC2CCC2)cc1)C1CC1 15000382 WQDRIURGEJDUEJ-HSZRJFAPSA-N 432.564 4.373 0 50 IIAA CCc1cc2c(=O)n(NC(=O)c3cc(Br)c(CC)s3)c(=S)[nH]c2s1 19640061 GGKSZRDRHCCIGV-UHFFFAOYSA-N 444.401 4.453 0 50 IIAA Cc1ccc(-c2nn(C(C)(C)CNC(=O)OCc3ccccc3)c3ncnc(N)c23)cc1 114464252 CYASSZKTXASDAX-UHFFFAOYSA-N 430.512 4.045 0 50 IIAA in-vitro COCCC1(CNC(=O)c2c(F)ccc(S(=O)(=O)C3CCCC3)c2F)CCCC1 241470614 NWMQTWDQCJDLAK-UHFFFAOYSA-N 429.529 4.008 0 50 IIAA C[C@]12CCC(=O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](OC(=O)CCN3CCOCC3)CC[C@H]12 252462481 SOVVOZGIBCKCDI-VLPUJBPJSA-N 431.617 4.232 0 50 IIAA COc1ccc([C@@H]2CCCN2C(=O)C[C@H]2NC(=O)c3ccccc3N=C2O)c2ccccc12 252518132 ACMPNWJLHHYBKF-YADHBBJMSA-N 443.503 4.302 0 50 IIAA COc1ccc(-c2cc(C(=O)NC[C@H](c3ccc(Cl)cc3)N(C)C)no2)cc1OC 1775977606 ZUQDPRKZFMWRPN-GOSISDBHSA-N 429.904 4.045 0 50 IIAA Cc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 1130962 LRFJPDSMEILDCH-UHFFFAOYSA-N 429.929 4.186 0 50 IIAA CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 3782818 HTQMVQVXFRQIKW-UHFFFAOYSA-N 440.463 4.029 0 50 IIAA biogenic,fda O=C(c1ccc(I)cc1)c1ccc(I)cc1 4900464 HFRHPJJBHNBGBD-UHFFFAOYSA-N 434.014 4.127 0 50 IIAA biogenic CCOc1ccc(NC(=O)[C@H]2CCCN(c3nnc(-n4c(C)ccc4C)s3)C2)cc1 6806155 FWDSCDNCGNKGJS-KRWDZBQOSA-N 425.558 4.199 0 50 IIAA O=C1c2cccc3cccc(c23)C(=O)N1CCCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 11617357 INHOTBVBSSBNTF-UHFFFAOYSA-N 443.528 4.245 0 50 IIAA COc1ccc(CNCc2ccc(C)s2)c(OC[C@@H](O)CN2CCCCCCC2)c1 12432585 OZCLIJAFVZDEHS-NRFANRHFSA-N 432.630 4.361 0 50 IIAA COc1ccc(CNc2nc(-c3ccc(C)cc3)nn2S(=O)(=O)c2ccccc2)cc1 16425787 CRKMZSZVNXPUJJ-UHFFFAOYSA-N 434.521 4.111 0 50 IIAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(-c2cc(Cl)ccc2OC)o1 25694942 DLKUELBCPKTAIX-UHFFFAOYSA-N 431.872 4.189 0 50 IIAA O=C(N[C@H](Cc1c[nH]c2ncccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 40566543 SEWQKWXKJVYKOO-JOCHJYFZSA-N 427.460 4.097 0 50 IIAA in-vitro Cc1cc(C)n(-c2cc(N3CCN(C(=O)Nc4ccc5ccccc5c4)CC3)nc(C)n2)n1 67613887 DXAODRQFMGBHJF-UHFFFAOYSA-N 441.539 4.095 0 50 IIAA COc1ccc(CN2CCC(Oc3cccc(C(=O)NCc4ccccn4)c3)CC2)c(F)c1 67694720 FYVPNPLNLMBAES-UHFFFAOYSA-N 449.526 4.203 0 50 IIAA Fc1ccc(CN2CCCC[C@@H]2c2nc(-c3cccc(CN4CCOCC4)c3)no2)cc1 170606759 LQOJOANRKZWOTH-HSZRJFAPSA-N 436.531 4.435 0 50 IIAA CCOc1ccc(C(=O)CCC(=O)NC[C@]2(Cc3ccc(F)cc3)CCC[C@@H]2O)cc1 225446221 ONMPCHDUWBZHSP-UKILVPOCSA-N 427.516 4.077 0 50 IIAA CCOC(=O)[C@]12C(=O)Oc3ccc(Br)cc3[C@@H]1[C@]2(C)C(=O)c1ccc(C)cc1 239275142 BFZUDWWDMZJZKM-YHYVQYDKSA-N 443.293 4.212 0 50 IIAA Cc1ccc(NC(=O)CN2CC[C@]3(O)CCCC[C@@H]3[C@H]2c2ccc3c(c2)OCO3)c(C)c1 245312354 URXXWCUIYWGBRM-LIKDZFNVSA-N 436.552 4.339 0 50 IIAA CC(=O)N1CC2=C(C1=O)[C@@H](c1ccc3c(c1)OCCO3)c1cn(C(C)C)c3cccc(c13)N2 263586608 WCXFKGDURMAUPL-QHCPKHFHSA-N 443.503 4.194 0 50 IIAA biogenic Cc1sc([C@@H](C)Nc2cc(N3CCN(C)C(=O)C3)ncn2)nc1-c1ccc(Cl)cc1 302869576 ARKCGQHXXJFDRP-CYBMUJFWSA-N 442.976 4.013 0 50 IIAA Cc1cc(NC(=O)[C@@H](OC(=O)C(c2ccccc2)c2ccccc2)c2ccccc2)no1 328592351 WNVPNTVMUALSTN-DEOSSOPVSA-N 426.472 5.038 0 50 IIAA CC[C@@H](CNC(=O)Nc1ccc(NC(=O)NC[C@@H]2CCCO2)cc1)Oc1ccccc1F 483637621 HXVJGZTVJUAMQY-OALUTQOASA-N 444.507 4.105 0 50 IIAA O=C([C@@H](Sc1cc(Cl)ccc1Cl)c1ccccc1)N1CC[C@@H](Cc2nn[nH]n2)C1 1875350041 YOGMIJKEXQGUPT-DJJJIMSYSA-N 448.379 4.431 0 50 IIAA COc1ccc(C2=NN(C(=O)CCC(=O)O)[C@@H](c3ccc(Br)cc3)C2)cc1 647606 HEXHRPQEZCKXMF-GOSISDBHSA-N 431.286 4.000 0 50 IIAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4cnn(C)c4C)cc3n2)s1 655211 SADMZNWLHSQZNJ-UHFFFAOYSA-N 448.474 4.011 0 50 IIAA NC(=O)CSc1nc2c(c(=O)n1-c1ccccc1)C1(CCCCC1)Cc1ccccc1-2 755420 BXUWNYZRSCFWPO-UHFFFAOYSA-N 431.561 4.235 0 50 IIAA biogenic COc1ccc2c(c1)CC[C@H]1C2=NN(C(C)=O)[C@H]1c1cccc(I)c1 984330 NDLXUNDYJMHUIG-ICSRJNTNSA-N 446.288 4.170 0 50 IIAA CC1=C(C(=O)Nc2cc(C)ccc2C)[C@H](c2cccc(Br)c2)NC(=S)N1 1142885 IPIQZBOVJUNLBS-SFHVURJKSA-N 430.371 4.497 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2)c2cccc(C)c2)cc1 2851371 VDKYSYSLVZIFQZ-UHFFFAOYSA-N 430.476 4.416 0 50 IIAA COc1ccc2cc(Br)ccc2c1CC(=O)NCc1ccc2c(c1)OCO2 2861547 RJKUOIRHASCNFA-UHFFFAOYSA-N 428.282 4.199 0 50 IIAA CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccccc3)[C@@H](c3cccs3)C2)c1 9126941 ZPSFVDJINHRFPU-LJQANCHMSA-N 425.535 4.111 0 50 IIAA CCOC(=O)C1(CCCc2ccccc2)CCN(Cc2cccc(OCCO)c2)CC1 12301596 IKPKQJPLUKGIPD-UHFFFAOYSA-N 425.569 4.226 0 50 IIAA Cc1cccc(CC(=O)N(CC2CCN(C3Cc4ccccc4C3)CC2)C[C@H]2CCCO2)c1 12472671 ZUSLAKGCMJKJLB-MUUNZHRXSA-N 446.635 4.425 0 50 IIAA Cn1c2ccccc2c2cc(C(=O)N3CCC(=O)N(CCOc4ccccc4)CC3)ccc21 14988363 AQKQUPNRJYUDFB-UHFFFAOYSA-N 441.531 4.085 0 50 IIAA O=C(NC[C@@H](c1ccccc1)N1CCCCC1)c1cc(-c2ccc3c(c2)OCCO3)on1 15859652 FFLCDOIEVGXXNQ-NRFANRHFSA-N 433.508 4.070 0 50 IIAA COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)cc3C)CC2)cc1Cl 16361424 KYLKRVXTIYFXJW-UHFFFAOYSA-N 436.961 4.005 0 50 IIAA CCCOc1c(OC)cccc1[C@@H]1NC(=S)NC(C)=C1C(=O)Nc1ccc(C)cc1 18093947 ZLYKGBYYVXHJHF-FQEVSTJZSA-N 425.554 4.224 0 50 IIAA Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN1CCC(N2CCC[C@@H](CO)C2)CC1 20918804 HXDJXYIFRHDISG-QGZVFWFLSA-N 437.506 4.338 0 50 IIAA O[C@H](COc1ccc(Cl)cc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 22925044 VQHAOQQISZFQJS-DEOSSOPVSA-N 436.983 4.487 0 50 IIAA O=C(COc1ccc(C(=O)N[C@@H]2C[C@@H]3OCCC[C@@H]32)cc1)Nc1cccc(C(F)(F)F)c1 170603250 ZWCWLENOKPTIEH-AQNXPRMDSA-N 448.441 4.020 0 50 IIAA Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)CC3CCC4(CC3)OCCO4)cc2)cc1 170606347 JVCADGFCQRZBKQ-UHFFFAOYSA-N 444.553 4.058 0 50 IIAA O=C(NC1CCCCC1)c1c(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)sc2c1CCCC2 225762897 JAPVXNUVNOMQOV-KODHJQJWSA-N 442.581 4.151 0 50 IIAA CC(C)C[C@@H]1C[C@H]1C(=O)N1CCC([S@](C)(=O)=NC(=O)Cc2cccc(Cl)c2)CC1 1875392755 RQBUKUHSYFOBMN-ZOGCEEFFSA-N 439.021 4.180 0 50 IIAA COc1ccc(CCNS(=O)(=O)c2ccc(Oc3ccccc3OC)cc2)cc1OC 1100391 HOZXKCLMFTXICZ-UHFFFAOYSA-N 443.521 4.026 0 50 IIAA COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(Br)cc3C)o2)cc1 1156213 WDZPWZHLYDXUER-UHFFFAOYSA-N 448.342 4.471 0 50 IIAA COc1cccc(C2=N/C(=C/c3ccc(OC(=O)c4ccccc4)c(OC)c3)C(=O)O2)c1 1160091 JIQDQUDSWQFOCS-DEDYPNTBSA-N 429.428 4.268 0 50 IIAA COc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)c(Cl)c2)cc1OC 1188193 ZQXYJJRADGHIFS-LJQANCHMSA-N 431.945 4.097 0 50 IIAA CCN1C(=O)/C(=C/c2ccccc2OCc2ccc(Br)cc2)N(C)C1=S 9296055 MIOACUVYFYXRPX-ATVHPVEESA-N 431.355 4.448 0 50 IIAA CCOc1ccc(CN(CC2CCN(C3CCCC3)CC2)C[C@H]2CCCO2)cc1CO 11842628 NCHZAVHPACZMCU-RUZDIDTESA-N 430.633 4.213 0 50 IIAA Cc1cc(C(=O)N(CCCN(C)C)CC2CCN(C3Cc4ccccc4C3)CC2)c(C)o1 12303453 UPMMNCBMMISXNJ-UHFFFAOYSA-N 437.628 4.170 0 50 IIAA COc1ccccc1C(=O)N(CC1CCN(Cc2ccccc2F)CC1)C[C@H]1CCCO1 12431441 SPSAMLJAEXKTNV-JOCHJYFZSA-N 440.559 4.368 0 50 IIAA CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCCc1cccc(Cl)c1)C2 14540093 VGJYAXMDOWUISY-HXUWFJFHSA-N 429.008 4.262 0 50 IIAA COc1ccc(CNC(=O)CC[C@]2(Cc3ccc4ccccc4c3)CCC(=O)N2)c(OC)c1 14995092 KDRRBLDIOVIQCK-HHHXNRCGSA-N 446.547 4.145 0 50 IIAA COCCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cccc(OC)c3)nc21 20605228 BUCZZROCFAYEJR-UHFFFAOYSA-N 425.432 4.185 0 50 IIAA CN(Cc1cccnc1)Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12 55283444 XSJQATIQFPJRKT-UHFFFAOYSA-N 445.954 4.213 0 50 IIAA Cc1ccccc1Cc1c(C(=O)N2C[C@H]3CC[C@H]2C3)c(=O)cc(C)n1Cc1ccccn1 102100955 MEMPAOSVJAOSRV-REWPJTCUSA-N 427.548 4.124 0 50 IIAA O=C1Nc2ccccc2C(=O)[C@@H]1[C@@H](c1ccc(Cl)cc1)[C@H]1C(=O)Nc2ccccc2C1=O 239425956 VNQHLJUBVKUPJC-WKCHPHFGSA-N 444.874 4.326 0 50 IIAA C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N[C@H]2CCOc3ccccc32)c1 252444278 NRUIWVCGIQIHSB-VGSWGCGISA-N 448.544 4.080 0 50 IIAA CN(C[C@H](c1cccs1)N1CCOCC1)C(=O)[C@H]1C[C@H]1c1ccc(Br)cc1 252517448 IUYYZDHQZGEMMB-GBESFXJTSA-N 449.414 4.146 0 50 IIAA CC[C@@H](OC(=O)[C@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)Nc1ccc(F)cc1 390832747 XCPWKOIUYDTTEE-FGZHOGPDSA-N 434.467 4.257 0 50 IIAA O=C(Cc1ccc(F)cc1C(F)(F)F)NCCc1nc(-c2ccc(Cl)cc2)no1 1875315986 POJYIFOUMBLTDG-UHFFFAOYSA-N 427.785 4.449 0 50 IIAA CCc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccccc2)cc1 2812427 RMNORTWRVQXENJ-UHFFFAOYSA-N 426.582 4.451 0 50 IIAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)Cc2cccc(F)c2)O3)n1 12053156 HCTYZPYXIIYQHD-QGZVFWFLSA-N 443.931 4.320 0 50 IIAA CCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2ccc(OC)cc2OC)C1 12753028 ODDAAHDHDRKXAP-DEOSSOPVSA-N 447.478 4.010 0 50 IIAA COc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(c3nc(C)c4ccc(OC)cc4n3)C2)cc1 14885269 HUIJDFCATIQMSH-VQIMIIECSA-N 434.540 4.049 0 50 IIAA CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)O[C@@H](C)C(=O)c4ccc(C)cc4)cc3)C(=O)[C@@H]12 100887697 UMIGZFAKHCNYMX-KNUPNPNPSA-N 443.499 4.125 0 50 IIAA 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O=C(c1cccc(N2C(=O)c3ccccc3C2=O)c1)N1CC=C(c2c[nH]c3ncccc23)CC1 485353218 YCUMVRLKZDWTCW-UHFFFAOYSA-N 448.482 4.293 0 50 IIAA CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2cccc(-n3cccn3)c2)NC(=O)N1 760335219 LIDHZEJBDHYBGI-IBGZPJMESA-N 441.413 4.158 0 50 IIAA COc1ccc(C(=O)NC[C@@]2(C)C[C@H](NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1 671339 METJVLVNMRGPAL-IBVKSMDESA-N 438.568 4.449 0 50 IIAA O=C(Nc1ccccc1C(F)(F)F)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O 692632 HKECLJHGUAQGEO-UHFFFAOYSA-N 425.366 4.149 0 50 IIAA COc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccco2)N3)c(OC)c1 865845 MYWNFNJOGDIANC-CXAGYDPISA-N 436.390 4.406 0 50 IIAA CC(=O)c1cccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c1 1112578 SDIJLYZHDJUPFZ-UHFFFAOYSA-N 442.924 4.377 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccccc2)c2ccc(Cl)cc2)cc1 2961554 DFPALXAQPANPOD-UHFFFAOYSA-N 442.968 4.203 0 50 IIAA COC(=O)c1ccsc1NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 17099640 KNFHLXSQTJXTPX-UHFFFAOYSA-N 435.549 4.474 0 50 IIAA 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COc1cc(NC(=O)CC[C@H]2CCCN(C(=O)c3c[nH]c4ccccc34)C2)cc(OC)c1 12704943 NONQNPRVBRGTIC-QGZVFWFLSA-N 435.524 4.456 0 50 IIAA O=C1[C@H]2[C@@H](c3ccccn3)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 101232144 CABXKYXOJAOEDY-XUVXKRRUSA-N 439.393 4.152 0 50 IIAA Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)N1CCOC[C@H]1Cc1c[nH]c2ccccc12 225659003 BTOXJSVMXFBZDS-JOCHJYFZSA-N 446.526 4.122 0 50 IIAA Cc1ccc(C)c([C@H]2CN(Cc3nc(O)c4cnn(-c5ccccc5)c4n3)[C@H](C)CO2)c1 444200099 WKWLIFQLQIDIDG-XMSQKQJNSA-N 429.524 4.100 0 50 IIAA CN(Cc1ccccc1)[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 725241115 XXTJGHQEWVWSBD-XMMPIXPASA-N 430.504 4.110 0 50 IIAA C[C@@H]1c2nnc(C3CCCC3)n2CCN1C(=O)Nc1cnn(-c2ccccc2Cl)c1 806296492 BALTYNMJBTVTBR-CQSZACIVSA-N 425.924 4.384 0 50 IIAA Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C(=O)O)(c5ccccc54)[C@@H]3C2=O)cc1Cl 668128 UJOJTQVCNZSCFM-YPHDTHBOSA-N 443.886 4.284 0 50 IIAA Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)n1 676985 DSRPCWRNWZTFMF-UHFFFAOYSA-N 437.308 4.145 0 50 IIAA 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IIAA O=C(NC[C@H]1CCCN(C(=O)[C@@H]2SCCc3ccccc32)C1)Nc1cccc(F)c1 463537410 LHKOMXZKHDKIIN-IIBYNOLFSA-N 427.545 4.216 0 50 IIAA O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CCCN4c5ccccc5C[C@@H]4C3)ccc21 810826206 WQSQAHUHADUTLO-ZEQKJWHPSA-N 438.527 4.418 0 50 IIAA CCCC(=O)N1CCC[C@@H](C(=O)OCC(=O)N2c3ccccc3CCc3ccccc32)C1 919614454 YAVXZEYKBOSGDT-OAQYLSRUSA-N 434.536 4.032 0 50 IIAA C[C@H]1CN(C(=O)c2cc(C(F)(F)F)cc(C(C)(C)c3nn[nH]n3)c2)CCc2ccccc21 2325852721 PWOOCPRPEMIGPP-AWEZNQCLSA-N 443.473 4.346 0 50 IIAA C[C@@H](Cc1cncc2ccccc12)C(=O)N[C@@H](C(=O)O)c1csc(Br)c1 2325877400 QHWSHHOPGAJAPM-APPDUMDISA-N 433.327 4.180 0 50 IIAA Cc1cc(C)n(-c2nc(Nc3cccc(C(F)(F)F)c3)nc(-n3nc(C)cc3C)n2)n1 1058701 AXGDASCARFOXEO-UHFFFAOYSA-N 428.422 4.239 0 50 IIAA COc1ccc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(Cl)cc2Cl)c(OC)c1 1157069 TXOPOFOXKXZGEB-SFHVURJKSA-N 436.295 4.277 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)c2ccc(C(C)C)cc2)cc1 1174743 QBQSYBOVEUEIPC-UHFFFAOYSA-N 426.538 4.223 0 50 IIAA Cc1ccc(C(=O)N[C@@H](NC(=S)Nc2ccccc2O)C(Cl)(Cl)Cl)cc1 1232111 JKELWJOKKHDKNX-HNNXBMFYSA-N 432.760 4.113 0 50 IIAA Cc1cc(C(F)(F)F)nn1Cc1ccc(C(=O)Nc2ncc(Br)s2)o1 2754784 TZAJFYXUZKIBMW-UHFFFAOYSA-N 435.225 4.323 0 50 IIAA Cc1nn(C)cc1[C@H](C)NC(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 12459443 YYRXIBBNPKBYHB-FQEVSTJZSA-N 446.595 4.305 0 50 IIAA O=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1ccc2c(c1)OCCO2 14273640 GSEJRZJERPKRJT-UHFFFAOYSA-N 447.510 4.171 0 50 IIAA Cc1ncc(CN2CCC(Oc3cccc(C(=O)NCCc4ccccc4)c3)CC2)s1 14970473 YBSJSIAZYXPRCB-UHFFFAOYSA-N 435.593 4.467 0 50 IIAA Cc1onc(-c2ccccc2)c1C(=O)N1CCC2(CC1)C[C@H]2C(=O)NCc1cccs1 14993034 XGFBUEBNRKOMAT-IBGZPJMESA-N 435.549 4.270 0 50 IIAA COc1ccc(Cc2noc(CN(C)Cc3csc(-c4cccs4)n3)n2)cc1OC 20536020 BBBGKVILNAZPJA-UHFFFAOYSA-N 442.566 4.495 0 50 IIAA CSCC[C@@H](NC(=O)c1ccc(Nc2nc(C)cc(C)n2)cc1)c1nnc2ccccn12 223240189 ZEVJCZMGXQOULF-LJQANCHMSA-N 447.568 4.104 0 50 IIAA Cc1cc(C)cc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)C(C)(C)C)N2C=Cc4ccccc4[C@@H]32)c1 245312849 XXAKPPYKBYUAGJ-GSPCLOLRSA-N 428.532 4.434 0 50 IIAA CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1-n1cnnn1)c1nc2ccccc2n1C(C)C 252509728 YUELZZWCFGAVCW-HXUWFJFHSA-N 437.935 4.373 0 50 IIAA Cc1cccc2nc(Cn3c(=O)c(C(F)(F)F)nc4ccc(C(F)(F)F)cc43)cn12 253424020 XGKLZHSTPILENB-UHFFFAOYSA-N 426.320 4.439 0 50 IIAA CC(C)(C)n1ncc(C(=O)OCc2ccc(S(=O)(=O)C(F)F)cc2)c1C(F)(F)F 919200429 IWGDPIWAFFBHCL-UHFFFAOYSA-N 440.390 4.010 0 50 IIAA O=C(O)[C@@H](Cc1ccccc1Br)NC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 2325838941 DBIMKQDOZVBYTB-QEKDQZIFSA-N 440.765 4.139 0 50 IIAA COc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(Br)o2)cc1 657775 OAWKOXZXMZPSFA-PTNGSMBKSA-N 431.242 4.053 0 50 IIAA Cc1ccc(C(=O)O)cc1NC(=O)c1ccc(Cn2nc(C)c(Br)c2C)o1 659526 FSXHLIWKWPHTNC-UHFFFAOYSA-N 432.274 4.163 0 50 IIAA COc1cc(/C=C2/NC(=O)NC2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl 979983 DWDRJGKFKHHXTL-LHHJGKSTSA-N 427.671 4.415 0 50 IIAA CC[C@@H](c1nc2ccccc2c(=O)n1-c1ccccc1OC)N1C(=O)c2ccccc2C1=O 1062796 VTHBLISNYCRFKX-FQEVSTJZSA-N 439.471 4.142 0 50 IIAA Cc1cc(Cl)c(OCCOCCn2cnc3ccccc3c2=O)c(Br)c1 3003902 LZNQVBXVVRQCEK-UHFFFAOYSA-N 437.721 4.216 0 50 IIAA CCc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3OC)s2)cc1 9312573 VZXLQKZQYMRQIL-UHFFFAOYSA-N 428.539 4.092 0 50 IIAA Cc1cc(C)n(-c2ccc(C(=O)NC[C@@H]3Cc4c(F)ccc(-c5ccncc5)c4O3)cc2)n1 11974716 OBUNHAGNESQHHG-NRFANRHFSA-N 442.494 4.424 0 50 IIAA CC(C)CN1C(=O)N(CCc2ccccc2)C2(CCN(C3Cc4ccccc4C3)CC2)C1=O 14747698 VMORVIPTPRNCCJ-UHFFFAOYSA-N 445.607 4.151 0 50 IIAA O[C@H](CN1CCN(C/C=C/c2ccccc2)CC1)Cn1c2ccccc2c2ccccc21 19313126 IFHXPTNRJZKDAL-NOENIZQJSA-N 425.576 4.486 0 50 IIAA CC(C)c1ccc(N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccccc2)cc1 101667435 RBBWUSIOTQDFNJ-LEDOBFOHSA-N 426.582 4.310 0 50 IIAA COc1ccc([C@@H]2Sc3[nH]c(=O)sc3[C@@H](c3ccc(OC)cc3)[C@@H]2C(=O)O)cc1 109794896 KPCHLBZWEYWCDF-ULQDDVLXSA-N 429.519 4.133 0 50 IIAA C[C@@H](NC(=O)COc1ccc(C(=O)c2ccccc2)cc1)C1CCN(CC(F)(F)F)CC1 170617764 DAWFHWVIHNYNTK-QGZVFWFLSA-N 448.485 4.075 0 50 IIAA CC[C@H]1c2ccccc2CCN1C(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O 733942164 FGMCYQSYEKNANF-HOFKKMOUSA-N 441.531 4.143 0 50 IIAA Cn1c(=O)ccc2ccc(NC(=O)N(Cc3ccccc3)C[C@@H](O)c3ccccc3)cc21 806466426 ZNISNMUTUUKYSW-XMMPIXPASA-N 427.504 4.306 0 50 IIAA Cc1nc(-c2nc(CCOC(C)C)nn2Cc2cc(F)ccc2F)nn1-c1ccccc1 1875340583 JBDJYHHPDZKSRT-UHFFFAOYSA-N 438.482 4.128 0 50 IIAA O=C(NCC[C@H]1CCN(C(=O)c2c(Cl)ccnc2F)C1)c1cc(Cl)ccc1Cl 1875383189 KDUCELFVWRLHRU-NSHDSACASA-N 444.721 4.463 0 50 IIAA Cc1cc(Br)cc(C)c1S(=O)(=O)Nc1ccn(C2CCSCC2)n1 2325842222 RRIVNWVADGSRCI-UHFFFAOYSA-N 430.393 4.131 0 50 IIAA O=C(O)C[C@H](Cc1ccc(Cl)cc1)C(=O)Nc1ccccc1I 828200 XGYSGLLEFCOPHM-LBPRGKRZSA-N 443.668 4.217 0 50 IIAA Cc1ccc(-c2cc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)cc1C 2767755 SJBZGSDJIJNAFA-UHFFFAOYSA-N 445.544 4.096 0 50 IIAA COc1ccc(CNc2nc(-c3ccccc3)nn2S(=O)(=O)c2ccc(C)cc2)cc1 2858532 ILGQPBDNTWMFPT-UHFFFAOYSA-N 434.521 4.111 0 50 IIAA CN(c1ccc(C(=O)NCCSC(C)(C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1 2874694 IRMSWYUQNGCATC-UHFFFAOYSA-N 441.018 4.427 0 50 IIAA Cc1nccn1CC[C@@H](NC(=O)c1cn(Cc2ccccc2Cl)nn1)c1ccccc1 11661613 ILUKBAIDOXJAOR-OAQYLSRUSA-N 434.931 4.046 0 50 IIAA CC(=O)c1cc(C(=O)N2CC[C@H]3[C@H](CCCN3C(=O)/C(F)=C/c3ccccc3)C2)cs1 12150430 LQRIBAROOHSNCO-KZWWPLQISA-N 440.540 4.414 0 50 IIAA Cc1cc(=O)c(C(=O)N2CCCCCC2)c(CCc2ccccc2)n1Cc1ccccn1 12242997 RJQBJVNOXNAWHV-UHFFFAOYSA-N 429.564 4.401 0 50 IIAA COC(=O)[C@](NC(=O)Nc1cccc(C(F)(F)F)c1)(Oc1ccccc1)C(F)(F)F 12417285 TYXICAJXIBJQBV-INIZCTEOSA-N 436.308 4.338 0 50 IIAA O=C(NCCCc1ccncc1)c1cnn(-c2nccc(-c3cccs3)n2)c1C1CC1 12456954 LSHOJFVWSLPUSF-UHFFFAOYSA-N 430.537 4.026 0 50 IIAA CCn1c(CN(CCOC)C[C@@H]2CCCN(C3Cc4ccccc4C3)C2)nc2ccccc21 19222987 UNSBLPXESLAUPH-QFIPXVFZSA-N 446.639 4.384 0 50 IIAA CCOc1ccc([C@@H]2NC(=O)c3c(COC)cc(C)nc3N2Cc2ccccc2)cc1OC 19874985 TXVIRFZYJSNYNO-XMMPIXPASA-N 447.535 4.393 0 50 IIAA O=C1C[C@H](c2cccc(Cl)c2)Cc2nc(N3CCN(Cc4ccccc4)CC3)ncc21 19899868 OUCCDOMIEIZDKC-HXUWFJFHSA-N 432.955 4.365 0 50 IIAA CC(=O)c1ccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)cc1 20095327 AMCWFYSVHQRQPO-UHFFFAOYSA-N 429.520 4.247 0 50 IIAA COc1ccc(CCN(C)[C@@H]2CCCN(Cc3cccn3-c3cccnc3)C2)cc1OC 20599265 PONNGPHWIJHJBW-HSZRJFAPSA-N 434.584 4.028 0 50 IIAA COc1cccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C[C@H]4CCCO4)c3n2)c1 20615177 YFSSYEBCWUMWLN-CYBMUJFWSA-N 437.443 4.327 0 50 IIAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)cc1 138428973 KHWAVBYANPTJJF-BHDDXSALSA-N 434.879 4.400 0 50 IIAA CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N[C@@H]2C[C@H]3C[C@H]2[C@H]2CCC[C@@H]23)cc1 248377395 GNTCUBPCBKLKKX-LFZDHENXSA-N 426.586 4.337 0 50 IIAA NC(=O)COc1ccc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)cc1 263586796 YBRVWHDFCQCZNR-FQEVSTJZSA-N 425.488 4.028 0 50 IIAA biogenic COC(=O)c1cn(CCn2ccc3cc(OCc4ccccc4)ccc32)cc2c(O)nnc1-2 409415499 MAFVBLOZUDBLKI-UHFFFAOYSA-N 442.475 4.109 0 50 IIAA O=C(Nc1ccc(Br)c(Cl)c1)N1CCC(c2nnc3n2CCCC3)CC1 480985034 VBWIWGPVXVDQNE-UHFFFAOYSA-N 438.757 4.442 0 50 IIAA Cc1nn2ccn(Cc3ccc(C4CCCC4)cc3)c(=O)c2c1I 2325864077 FXMFVOIREAZGLD-UHFFFAOYSA-N 433.293 4.115 0 50 IIAA CO[C@H](C(=O)N1CCC(CCC(=O)NCc2cccc(Cl)c2)CC1)c1ccccc1 12193467 HMHKPOBPYXCLKH-QHCPKHFHSA-N 428.960 4.363 0 50 IIAA CN(Cc1ccccn1)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 12305778 DVJRLTCNBNPUHI-UHFFFAOYSA-N 429.564 4.440 0 50 IIAA O=S(=O)(Cc1ccccc1)NC[C@@H]1CCCN(Cc2cccc(C(F)(F)F)c2)C1 12386506 JYKJHMLEXXQTFV-IBGZPJMESA-N 426.504 4.037 0 50 IIAA CC[C@@H](C)n1cc(C(=O)NCCC2=CCCCC2)c(=O)c(C(=O)N2CCCCCC2)c1 12456962 XWLJCLJKLMRCJI-LJQANCHMSA-N 427.589 4.456 0 50 IIAA Cc1c(C(=O)N2CCC[C@@H]3CN(C(=O)c4ccncc4)CC[C@H]32)[nH]c2ccc(Cl)cc12 14986892 YBUYLCAKERHHHU-DYESRHJHSA-N 436.943 4.292 0 50 IIAA CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)c(C)c2)c(Cl)cc1O 16361302 YIGVSOQCUAQTEN-HXUWFJFHSA-N 429.904 4.328 0 50 IIAA COc1ccc(Cl)cc1N1C[C@@H](C(=O)OCc2ccc(Br)cc2)CC1=O 16474682 XVYMFFIGDGLYDR-ZDUSSCGKSA-N 438.705 4.207 0 50 IIAA CCCOc1c(OC)cccc1[C@H]1NC(=S)NC(C)=C1C(=O)Nc1ccc(C)cc1 18093949 ZLYKGBYYVXHJHF-HXUWFJFHSA-N 425.554 4.224 0 50 IIAA O=C(NCc1ccccc1)c1c(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)sc2c1CCCC2 19632148 WRSHTJITLLTYBC-DLBZAZTESA-N 440.565 4.386 0 50 IIAA Cc1cc(C)c(C(=O)N2CCC[C@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)[nH]1 55254017 SUPRIRAIXCXYRE-FQEVSTJZSA-N 434.506 4.077 0 50 IIAA CC(C)(C)OC(=O)N1CCN(c2nc(-c3ccnc(Cl)c3)cc3cnccc23)CC1 116137333 RXPKFXXJVOKPOX-UHFFFAOYSA-N 425.920 4.402 0 50 IIAA COc1ccc(Cn2ccc(NC(=O)Nc3ccc4nc(-c5ccccn5)oc4c3)n2)cc1 446277696 QUEDMJMXDUQNCW-UHFFFAOYSA-N 440.463 4.787 0 50 IIAA C[C@H](NC(=O)N1C[C@H](c2ccccc2)[C@H]2COCC[C@@H]21)c1ccc(NC(=O)NC2CC2)cc1 482600037 CAFWMLYGGLXJOU-YABBVRICSA-N 448.567 4.246 0 50 IIAA C[C@@]1(C(=O)Nc2n[nH]c(-c3cc4ccccc4o3)n2)CCCN(C(=O)c2ccccc2)C1 485142148 NAACLGWGCBAUOI-XMMPIXPASA-N 429.480 4.099 0 50 IIAA Cn1nc(CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(F)cc2)cc1Cl 2325819840 RNRGEALHCNABJO-UHFFFAOYSA-N 428.316 4.257 0 50 IIAA COc1ccc(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)cc1Cl 724606 NWGJMALSLHMZBD-UHFFFAOYSA-N 429.723 4.247 0 50 IIAA CCOC(=O)c1sc(NC(=O)CSc2nc3ccccc3o2)c(C(=O)OCC)c1C 2754599 DUMKCVUYBKUAKM-UHFFFAOYSA-N 448.522 4.282 0 50 IIAA CC(C)NC(=O)C1CCN(C2CCN(Cc3ccc([C@@H]4CCCCO4)s3)CC2)CC1 11816164 FHSZLBQXYCDQRB-QFIPXVFZSA-N 433.662 4.191 0 50 IIAA Cc1cc2c(c(-c3nc4ccccc4s3)c1)O[C@@H](CNC(=O)CCn1ccc(C)n1)C2 11977492 ZNIFHRLHLBFPPR-GOSISDBHSA-N 432.549 4.287 0 50 IIAA O=C(CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1)NCCc1cn2ccccc2n1 12431799 XWCOLDWVAHVTML-UHFFFAOYSA-N 449.942 4.132 0 50 IIAA CC[C@@H](C)n1cc(C(=O)N(C)CCc2ccccc2)c(=O)c(C(=O)N2CCCCCC2)c1 12450949 OGMXJORKSYFVRJ-HXUWFJFHSA-N 437.584 4.150 0 50 IIAA O=C(CC[C@@H]1CCCN(C(=O)CCOc2ccccc2)C1)NCc1ccc(F)c(F)c1 12459312 AXHXAJIMIUECGG-SFHVURJKSA-N 430.495 4.069 0 50 IIAA COc1ccc(C(=O)N2CCC[C@H](CNC(=O)C3(c4ccc(Cl)cc4)CC3)C2)cc1F 14974756 NPPXAGPADNIGMU-MRXNPFEDSA-N 444.934 4.188 0 50 IIAA O=c1c2c3c(sc2ncn1CCCc1ccncc1)C[C@H](NCc1cccc(F)c1)CC3 14992312 RBJYUZMBFRACJT-HXUWFJFHSA-N 448.567 4.272 0 50 IIAA CCc1c(O)nc(SCC(=O)Nc2cccc(Cl)c2C)n(-c2ccc(F)cc2)c1=O 15837576 IQFOEJSATIBAMR-UHFFFAOYSA-N 447.919 4.332 0 50 IIAA CCCCc1ccc(NC(=O)CCS[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1 16447935 SZMZHMPOCPKONQ-OAQYLSRUSA-N 440.565 4.432 0 50 IIAA CCC(=O)Nc1cc(-c2ccc(=O)n([C@H](C)C(=O)Nc3ccc(Cl)cc3)n2)ccc1C 16647726 SUQBHHUCAMRSMN-OAHLLOKOSA-N 438.915 4.420 0 50 IIAA CN1c2cc(C(=O)Nc3ccc(Br)cc3)ccc2C(=O)N2CCCCC[C@@H]21 169766275 DEOADXXRTFIVNJ-LJQANCHMSA-N 428.330 4.494 0 50 IIAA CC(C)(C)N1C(=O)[C@@H]2[C@@H](C(=O)c3cccs3)N3c4ccc(Cl)cc4C=C[C@H]3[C@@H]2C1=O 245256767 SHYRXROEJRPOQG-WNHJNPCNSA-N 440.952 4.268 0 50 IIAA CCCCN1C(=O)[C@@H]2[C@@H](C(=O)c3cccs3)N3c4ccc(Cl)cc4C=C[C@@H]3[C@@H]2C1=O 248211337 DHFHICQQFCQDAA-GTAWCEEGSA-N 440.952 4.270 0 50 IIAA O=S(=O)(c1ccc(N2CCO[C@H](c3ccccc3Br)C2)cc1)C(F)F 301160893 SYXRKFPCKUXSON-INIZCTEOSA-N 432.286 4.023 0 50 IIAA CS(=O)(=O)c1cccc([C@@H](NC(=O)c2ccccc2OCC2CC2)c2ccccc2)c1 443931749 ZNUFHNNSHXCYNK-DEOSSOPVSA-N 435.545 4.398 0 50 IIAA CC(=O)N1CCc2ccccc2[C@H]1CC(=O)NCC1(c2ccccc2Cl)CCOCC1 729958815 BXWYWRMMYMLDRX-HSZRJFAPSA-N 440.971 4.040 0 50 IIAA COc1ccc(CNC(=O)C2CCN(C(=O)Cc3c(C)[nH]c4c(C)ccc(C)c34)CC2)cc1 952983275 JOUDGZHOADLZKP-UHFFFAOYSA-N 447.579 4.199 0 50 IIAA CCC(=O)N(c1nnc(S[C@H](C)C(=O)c2ccc(OC)c(Cl)c2)s1)C1CC1 2325745118 OVKJJEUFDUWFJO-SNVBAGLBSA-N 425.963 4.469 0 50 IIAA O=C(Nc1cccc(C(=O)NCc2cccs2)c1)N[C@H]1CCN(C2CCCCC2)C1 2325849983 IGTWZJXQDSEWKZ-IBGZPJMESA-N 426.586 4.207 0 50 IIAA O=C(N[C@@H](C(=O)O)c1ccccc1C(F)(F)F)[C@@H]1CCc2cc(Br)ccc21 2325876451 VXWHZKKTSKKZBI-CZUORRHYSA-N 442.231 4.440 0 50 IIAA CC(C)[C@@H]1C[C@@H](CC(=O)N=[S@](C)(=O)C2CCN(C(=O)CCCC3CC3)CC2)CCO1 2332238813 MUXOIWHIWZQOAE-RYOHZUAZSA-N 440.650 4.023 0 50 IIAA CC[C@H](C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1 676842 LVELBPNWOUGWAI-HNNXBMFYSA-N 443.525 4.315 0 50 IIAA Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(CO)(c5ccccc54)[C@@H]3C2=O)cc1Cl 1060784 IYLLGNSMCDWZBE-ZQFKLAOWSA-N 429.903 4.192 0 50 IIAA Cc1cc(OCC(=O)Nc2ccccc2C(=O)N2CCCC2)c(C)cc1Br 1064729 DACXNFAFVTWHNW-UHFFFAOYSA-N 431.330 4.319 0 50 IIAA CCc1cc(I)ccc1NC(=S)NC(=O)c1ccccc1F 1113857 QOFCSOLNHOMOCH-UHFFFAOYSA-N 428.270 4.120 0 50 IIAA Cc1ccc(C)c(OCC(=O)Nc2cccc(NC(=O)COc3cc(C)ccc3C)n2)c1 1122690 CKIBQTHTDQKPBF-UHFFFAOYSA-N 433.508 4.350 0 50 IIAA CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4ccco4)n3N)ccc21 2388395 IJUPJSSWLFCTPZ-UHFFFAOYSA-N 432.509 4.111 0 50 IIAA CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc3c(c2)OCCO3)CC1 11842416 SCDIWFUXVDYCEM-UHFFFAOYSA-N 425.525 4.072 0 50 IIAA Cc1onc(-c2ccccc2)c1C(=O)NC[C@H]1Cc2cc(-c3cncnc3)cc(Cl)c2O1 11872833 WQXSHWFFIFVZQD-LJQANCHMSA-N 446.894 4.494 0 50 IIAA C[C@]1(C2CCN(Cc3c(F)cccc3Cl)CC2)NC(=O)N(Cc2ccsc2)C1=O 12100070 MGRZICVLTCCBFT-OAQYLSRUSA-N 435.952 4.263 0 50 IIAA COc1cc2cc(CNCc3cnn(C)c3C)c(OCc3ccc(C)cc3)nc2cc1OC 12152742 ANUCUZASDSALDQ-UHFFFAOYSA-N 446.551 4.471 0 50 IIAA Cc1oc(-c2ccccc2NC(=O)[C@@H]2CCCO2)nc1CNC(=O)CCc1cccs1 12327811 NGPQUWLLDVDAFZ-FQEVSTJZSA-N 439.537 4.078 0 50 IIAA CCCNc1cnc2c(c1)c(NC(=O)c1ccccc1)c(C(=O)OC)n2C[C@@H]1CCCO1 14538260 YJDWFOWAOXFJNZ-SFHVURJKSA-N 436.512 4.076 0 50 IIAA CCc1nnc(NC(=O)c2ccccc2NC(=O)c2cccc(NC(=O)C(C)C)c2)s1 16361095 RYTSQEJSZCHPGD-UHFFFAOYSA-N 437.525 4.200 0 50 IIAA COc1ccc(C2(C(=O)NC[C@@H]3Cc4cccc(-c5cnccn5)c4O3)CCCC2)cc1 19111624 GCTOXEHPGWBGMZ-NRFANRHFSA-N 429.520 4.084 0 50 IIAA O=C(c1ccc2nc(Cc3cccc(Cl)c3)oc2c1)N1CCN(Cc2ccccn2)CC1 23367253 WRZHERJMHWNFCY-UHFFFAOYSA-N 446.938 4.425 0 50 IIAA O=C1C[C@@H](N2CCN(c3ccccc3F)CC2)C(=O)N1c1ccc(Oc2ccccc2)cc1 100118627 OMYOHAAJDKNABE-XMMPIXPASA-N 445.494 4.072 0 50 IIAA Cc1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1Cl 101696715 UZFWYYBJRMHIEX-NXQKYAITSA-N 436.939 4.229 0 50 IIAA aggregator Cc1ccc(C(=O)COc2ccccc2N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1C 239121196 JMNKGSOXWPMTKI-PLTCLBSDSA-N 427.500 4.123 0 50 IIAA Cc1ccccc1-n1nc(-c2ccccc2)cc1NC(=O)[C@@H]1CCCN(C(=O)C2CC2)C1 303129298 RLPFOPKGXMMSME-OAQYLSRUSA-N 428.536 4.435 0 50 IIAA O=C(NCc1cccnn1)c1cc(-c2ccccc2)nc2c1cnn2Cc1cccc(F)c1 436232454 KDSXKJBJMVIPDE-UHFFFAOYSA-N 438.466 4.006 0 50 IIAA CCOc1ccc2oc(-c3ccccc3)c(C(=O)N3C[C@H]4CNC[C@]4(CCC(=O)O)C3)c2c1 1772700593 CYIUEMXHJIJLFT-WXTAPIANSA-N 448.519 4.025 0 50 IIAA Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)NCc3ccccc3-c3ncc[nH]3)c12 1875320872 YOEZCSNBXRHCTN-UHFFFAOYSA-N 428.521 4.325 0 50 IIAA Cn1c(=O)c2c(-c3ccc(Cl)cc3)n3c(c2n(C)c1=O)[C@H](C=Cc1ccccc1)OCC3 2049459707 GCZUVNBUYOCSSA-IBGZPJMESA-N 447.922 4.144 0 50 IIAA COc1ccc(/C(C)=C/C(=O)N2CCCN(C(=O)/C=C(\C)c3ccc(OC)cc3)CC2)cc1 2325743995 AWSQFSPWEQASMX-FRCMOREXSA-N 448.563 4.272 0 50 IIAA CCn1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cc(C)cc3C)cc2)c(C)n1 1000960 PWLBZOSUAFDNQD-UHFFFAOYSA-N 426.542 4.190 0 50 IIAA CCOc1cc([C@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)ccc1OC 2874240 WNEUHUUDKLSCLN-OAQYLSRUSA-N 438.509 4.112 0 50 IIAA Cc1ccc(C(=O)[C@@H](C)N(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)CCCC2=O)cc1 2876721 RQRZQPIEAFCALJ-CQSZACIVSA-N 447.318 4.470 0 50 IIAA COc1ccccc1NC(=O)[C@H]1CC12CCN(Cc1cc3c(cc1Cl)OCO3)CC2 11838769 WGAXKIJUEDFCQK-MRXNPFEDSA-N 428.916 4.318 0 50 IIAA COCCNC(=O)c1ccc(OC)cc1OC1CCN(CC[C@@H](C)c2ccccc2)CC1 11843549 AKTAEPBYJHKADK-HXUWFJFHSA-N 440.584 4.108 0 50 IIAA COC(=O)c1ccc(CN2CCC(CCC(=O)Nc3ccc(OC)cc3OC)CC2)cc1 12430681 FNIQJHAEQHYQNU-UHFFFAOYSA-N 440.540 4.121 0 50 IIAA COC(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c1C 13896733 IVRHEMPVXLQHME-UHFFFAOYSA-N 438.505 4.143 0 50 IIAA CN(C)C[C@](C)(O)c1ccc2c(c1)CN(Cc1ccc(OCc3ccccc3)cc1)CCO2 14974927 WQSIZGNYJXZQBU-NDEPHWFRSA-N 446.591 4.429 0 50 IIAA Cc1ccc(-n2cc(CNCc3ccc(S(N)(=O)=O)cc3)c(-c3cccc(C)c3)n2)cc1 15079946 YSHXXAAOEIKERA-UHFFFAOYSA-N 446.576 4.093 0 50 IIAA COc1cccc(CC(=O)N2CC[C@H]3[C@@H](CCCN3C(=O)c3sccc3Cl)C2)c1 43631675 VWVOAHCWOOKAKZ-LPHOPBHVSA-N 432.973 4.106 0 50 IIAA CN(Cc1cccc(OC[C@@H](O)CN2CCCCCC2)c1)Cc1nc2c(s1)CCCC2 55090048 WBCBQVFZEAOLIO-NRFANRHFSA-N 443.657 4.270 0 50 IIAA CC(C)c1cc(C(=O)NC[C@@]2(O)CCC[C@@H](C(F)(F)F)C2)c2cnn(C(C)C)c2n1 170602569 OIISSOBPMDPQCF-JLTOFOAXSA-N 426.483 4.349 0 50 IIAA CCCCON1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 216088384 CYWXKNWKAUSELR-ZTABQDSOSA-N 441.953 4.165 0 50 IIAA O=C(c1ccc(-c2noc(C(F)F)n2)cc1)N1CCC(n2ccc(C(F)(F)F)n2)CC1 225506551 OJALMCXGZBFMSW-UHFFFAOYSA-N 441.360 4.367 0 50 IIAA CC(C)(C)OC(=O)N1CC[C@H](CN2CCO[C@@H](c3cccc(Br)c3)C2)C1 252513909 ARGICGFFXFBWSL-CRAIPNDOSA-N 425.367 4.079 0 50 IIAA O=C1N[C@]2(Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)S/C1=C/c1cccnc1 254809209 YTXYVYAVOMNEFO-XXTAOGQYSA-N 426.501 4.141 0 50 IIAA Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc2ccc3[nH]cnc3c2)c2ccccc21 263587046 BKUXWMYYQBGWQG-FQEVSTJZSA-N 433.512 4.129 0 50 IIAA CCCCCCn1c(=O)c(C(=O)Nc2c(O)nc3ccccc3c2O)c(O)c2ccccc21 299738168 DPNMJRKLXKDCMJ-UHFFFAOYSA-N 447.491 4.499 0 50 IIAA CC[C@H]1CC[C@@H](C(=O)Nc2ccc(OC)c(S(=O)(=O)Nc3ccccc3Cl)c2)O1 464864612 PVPWATYZVSOMSV-KSSFIOAISA-N 438.933 4.046 0 50 IIAA Cn1cnnc1-c1cccc(NC(=O)c2cnn(-c3ccccc3F)c2C(F)(F)F)c1 482937450 XBECRZKABDZJMY-UHFFFAOYSA-N 430.365 4.078 0 50 IIAA CCOc1ccc(OCC)c(N=c2[nH]c(-c3ccc(NS(C)(=O)=O)cc3)cs2)c1 2325824089 OZOCDUCXAPHHCC-UHFFFAOYSA-N 433.555 4.145 0 50 IIAA C[C@H](Cc1cccc(Cl)c1)NC(=O)c1cc(C(=O)O)ccc1I 2325876155 LSOWUQCXTHOSDM-SNVBAGLBSA-N 443.668 4.004 0 50 IIAA COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1 714812 XXHMQSHLUHRWJC-UHFFFAOYSA-N 444.516 4.452 0 50 IIAA O=C(Nc1nnc(CCc2ccccc2)s1)c1cccc(I)c1 1112884 ZVIHUSQHEMLZJQ-UHFFFAOYSA-N 435.290 4.180 0 50 IIAA CCOc1ccc(N(CC(=O)Nc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 1171589 GPNBVSOCLULGCZ-UHFFFAOYSA-N 442.512 4.367 0 50 IIAA COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc3oc(-c4ccncc4)nc3c2)c1 1182951 DEQXZJAWACJLAY-UHFFFAOYSA-N 434.477 4.034 0 50 IIAA CCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc(F)cc4)cc3n2)cc1 2333201 OWDKXHWWIIJHSK-UHFFFAOYSA-N 435.484 4.085 0 50 IIAA COc1ccc(C2(C(=O)Nc3ccc(C(=O)NCc4ccccc4)cc3)CCOCC2)cc1 12420464 ZJZSEVDHCTWTHI-UHFFFAOYSA-N 444.531 4.312 0 50 IIAA biogenic COc1ccc(CCN(Cc2cc(OC)c(OC)cc2OC)CC2CCN(C)CC2)cc1 14974213 RDFHWFSGOGMTAX-UHFFFAOYSA-N 442.600 4.108 0 50 IIAA COc1ccccc1CN1CCC(O)(c2ccc3oc(C(=O)NCC(C)C)cc3c2)CC1 15070088 UWAYDUBLILXULY-UHFFFAOYSA-N 436.552 4.311 0 50 IIAA Cc1ccc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3ccccc3F)n2)cc1NC(=O)C(C)C 16626730 NTLWGWXCJBBWDV-INIZCTEOSA-N 436.487 4.152 0 50 IIAA FC(F)(F)c1cccc(N2CCN([C@H]3CCCN(Cc4ccc5nonc5c4)C3)CC2)c1 20907224 CPMNBWAOYAQANL-FQEVSTJZSA-N 445.489 4.028 0 50 IIAA COc1ccc(CN2CCN(Cc3c[nH]nc3-c3cc(C)ccc3C)C[C@H]2CCO)cc1C 43041445 ZRLBYEBJYLBWIF-XMMPIXPASA-N 448.611 4.079 0 50 IIAA CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=C(C)c3ccccc3N1[C@H]2C(=O)c1ccc(C)cc1 248214172 FOARPMTZBABSKS-NEWJYFPISA-N 428.532 4.253 0 50 IIAA Cc1nc2c(cc1C(=O)N(Cc1ccccc1)C[C@@]1(O)CCc3ccccc31)c(C)nn2C 752463832 IWPVMJZCERKBHD-MHZLTWQESA-N 440.547 4.062 0 50 IIAA Cc1cc(C(=O)N2CCCCN3CCCC[C@@H]3CCc3cccc(c3)OCC2)cc(O)n1 1857698764 HLMKLMXDYZBSIE-HSZRJFAPSA-N 437.584 4.198 0 50 IIAA CCc1ccc(CN(C)C(=O)C[S@](=O)Cc2csc(COc3ccccc3)n2)cc1 1875262164 ANIUZUOHKRPVAZ-SSEXGKCCSA-N 442.606 4.192 0 50 IIAA CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3Cl)cc2)s1 953387 RHKSTTQPBVJHTC-KPKJPENVSA-N 448.957 4.207 0 50 IIAA COC(=O)c1sccc1NC(=O)c1ccc(Cn2nc(C)c(Br)c2C)o1 1000835 ABWHFCXPPNJTJJ-UHFFFAOYSA-N 438.303 4.004 0 50 IIAA CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1 1060775 ZRBMXVYSBRZVQW-UHFFFAOYSA-N 426.563 4.182 0 50 IIAA CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC(=O)OC(C)(C)C)C(=O)O 2560726 CYWWLVIEAOUXGW-FQEVSTJZSA-N 425.481 4.052 0 50 IIAA COc1ccc(-c2nc3s/c(=C\c4cccc(Oc5ccccc5)c4)c(=O)n3n2)cc1 2699638 IXIIAFJVVQBVGS-QNGOZBTKSA-N 427.485 4.167 0 50 IIAA Cc1nn(Cc2cccc(Cl)c2)c(C)c1NS(=O)(=O)c1c(C)nn(C(F)F)c1C 2804622 XGHYJBSMVUSTMV-UHFFFAOYSA-N 443.907 4.211 0 50 IIAA CC(=O)N1CCN(c2ccc(NC(=O)c3cccc(OCc4ccccc4)c3)cc2)CC1 8666720 QSHYNPDWHULQOC-UHFFFAOYSA-N 429.520 4.186 0 50 IIAA COc1cc(CN2C(=O)CC[C@@H]3CN(Cc4ccc(C)cc4)CC[C@@H]32)cc(OC)c1OC 11881818 DHOZHHLMPOHHDN-YADHBBJMSA-N 438.568 4.034 0 50 IIAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(C(=O)C2CCCCC2)CC1 12195442 PMYIBQNYSJNDEW-UHFFFAOYSA-N 425.533 4.280 0 50 IIAA Cc1ccccc1CN1CCC(CN(C[C@H]2CCCO2)C(=O)c2cc(C3CC3)n[nH]2)CC1 12316951 WQLUOWCMSPCZHG-HSZRJFAPSA-N 436.600 4.129 0 50 IIAA C[C@@H]1S[C@]2(C(=O)N(CN3CCCCC3)c3ccccc32)N(c2cccc(Cl)c2)C1=O 12416925 FWCUDIPRIOFEOS-QMHKHESXSA-N 441.984 4.451 0 50 IIAA Cc1nn(C)c(Cl)c1CN1CCC[C@@H](C(=O)Nc2ccc(-c3cscn3)cc2)C1 12471860 WNDWGJZPJBORCN-MRXNPFEDSA-N 429.977 4.356 0 50 IIAA CCOC(=O)C1(Cc2ccccc2Cl)CCN(C(=O)CCc2c(C)noc2C)CC1 12473630 VGJWEOKNDFREAO-UHFFFAOYSA-N 432.948 4.292 0 50 IIAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1 13320559 NGRIBWCQOXILJJ-UHFFFAOYSA-N 441.837 4.437 0 50 IIAA O=c1c2c3c(sc2ncn1Cc1ccccn1)C[C@@H](NCc1cccc(Cl)c1)CC3 14970178 UAYYWEHYMDVALG-KRWDZBQOSA-N 436.968 4.202 0 50 IIAA CN(C)CCN(C[C@@H]1CCCN(Cc2ccccc2F)C1)C(=O)c1ccc2ccccc2n1 15076662 RNNKBRLICDAYKR-OAQYLSRUSA-N 448.586 4.290 0 50 IIAA O=C(COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)N[C@@H]1CCCc2ccccc21 221994991 DVLDUQMWGKYIHO-UIHQZFMRSA-N 446.385 4.457 0 50 IIAA N[C@H]1CCO[C@@H](C2CCN(C(=O)c3cnc(-c4c(Cl)cccc4Cl)s3)CC2)C1 1775988858 MQODPTJQBJINIU-XJKSGUPXSA-N 440.396 4.475 0 50 IIAA COc1cccc(N(CC(=O)Nc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)c1 786647 LVHFWGRZZGJNHD-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA Cc1noc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3Cl)cc2)c1C 851998 KXRNLJXSKOVTAJ-KPKJPENVSA-N 431.901 4.398 0 50 IIAA COc1ccccc1NC(=O)c1cc(OC(C)=O)cc(C(=O)Nc2ccccc2OC)c1 1175146 GBLLEMJKKOCOLJ-UHFFFAOYSA-N 434.448 4.134 0 50 IIAA Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n2)c(C)c1 1196218 VOQADPFKSCIEFM-UHFFFAOYSA-N 441.578 4.464 0 50 IIAA COc1cc(C)c(CN2CCC3(CC2)C[C@@H]3C(=O)NCCc2ccccc2OC)cc1C 11813559 CROYNWPWTJDGQV-HSZRJFAPSA-N 436.596 4.282 0 50 IIAA Cc1c(C(=O)N2CCC(n3nccc3NC(=O)C3CC3)CC2)[nH]c2ccc(Cl)cc12 11933845 WHGOSAFQTSJLLU-UHFFFAOYSA-N 425.920 4.152 0 50 IIAA COc1ccc(-c2ccc3c(c2)C[C@@H](CNC(=O)c2cc(C)nc4ccc(C)cc24)O3)nn1 12027094 RJMIGQRNVMVAGH-IBGZPJMESA-N 440.503 4.051 0 50 IIAA CSc1ccc(CC(=O)N2CCC3(CC2)C[C@H]3C(=O)Nc2ccc(F)c(F)c2)cc1 12162741 LVIMIMINSXZSHS-SFHVURJKSA-N 430.520 4.497 0 50 IIAA COc1cc(-c2n[nH]cc2CN2CCC([C@H](O)c3cccs3)CC2)cc(OC)c1OC 12317609 NWIVXUMUJXHFDH-QFIPXVFZSA-N 443.569 4.110 0 50 IIAA O=C(N[C@@]1(C(F)(F)F)N=C(c2ccccc2)N(C2CCCCC2)C1=O)c1cccs1 12376092 VRJGPLUMFYMBKA-FQEVSTJZSA-N 435.471 4.358 0 50 IIAA Cc1ccc2c(CC(=O)N3CCC(CCC(=O)Nc4ccccc4)CC3)cc(=O)oc2c1 12753812 XPWCUFAQNVWREG-UHFFFAOYSA-N 432.520 4.301 0 50 IIAA COc1cccc(C[C@@H](C2CCN(C(=O)C3=CCCC3)CC2)N(C)C(=O)c2ccco2)c1 14993117 RAIFIXZZHVMQED-QHCPKHFHSA-N 436.552 4.320 0 50 IIAA CCc1c(C)sc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c1C(=O)NCc1ccccc1 17096054 GEIYOMMLXANXFA-ZWKOTPCHSA-N 428.554 4.378 0 50 IIAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)[C@@H]2CCCCCN2C)C3)s1 39447083 SIYDXNJPITUCCD-MJGOQNOKSA-N 430.545 4.051 0 50 IIAA Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CN1CCN(c2ncccn2)CC1 55270927 ZIQFQWRGQZGSLS-UHFFFAOYSA-N 446.505 4.238 0 50 IIAA COc1cc(NC(=O)c2cc3n(n2)C[C@@H](c2ccc(Cl)cc2)OC3)cc(OC)c1OC 169759764 MKQQNTGGIRZHJH-FQEVSTJZSA-N 443.887 4.086 0 50 IIAA CC1(C)C[C@H]2C[C@](C)(CN2C(=O)[C@H]2CC[C@H](CNS(=O)(=O)c3ccccc3)CC2)C1 245254608 AZRSUKPQWZSIBP-XHOYROJHSA-N 432.630 4.199 0 50 IIAA Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)N1CCC[C@@]2(CC1)CNC(=O)O2 952970615 CRJDKVDCXMLRJI-RUZDIDTESA-N 434.492 4.425 0 50 IIAA CN(C[C@H]1CCN(C(=O)c2cc(C3CC3)nc(C(F)(F)F)c2)C1)C(=O)OC(C)(C)C 1875330012 JPZUQXTZDZKJMN-CYBMUJFWSA-N 427.467 4.307 0 50 IIAA Cc1ccccc1CNC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 971885 BWYAFYAEYUEOKV-UHFFFAOYSA-N 428.941 4.160 0 50 IIAA O=C(C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21)c1ccccn1 1070162 FCNQYRRELXBHJK-JOCHJYFZSA-N 427.287 4.396 0 50 IIAA O=C(C[C@H]1C(=O)N(c2ccccc2)C(=O)N1CCc1ccccc1)Nc1ccc(F)cc1 1125679 MKWOEQRXKMLNRS-QFIPXVFZSA-N 431.467 4.234 0 50 IIAA CCOC(=O)c1c(NC(=O)CCSc2nnc(C)s2)sc2c1CC[C@@H](C)C2 2833650 ZBEIHAPVLYQKAB-SNVBAGLBSA-N 425.601 4.330 0 50 IIAA O=C(c1cc(-c2ccncc2)nc2ccc(Cl)cc12)N1CCN(c2ccccn2)CC1 2868118 UOXBMRPNLFZRRG-UHFFFAOYSA-N 429.911 4.308 0 50 IIAA CC[C@H](C)Oc1ccc(/C=C2\NC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc1Cl 3004094 LTPFIDJYTLPANT-CCRNYGKSSA-N 441.915 4.357 0 50 IIAA CC(=O)c1sc(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)nn(C)c2=O)nc1C 8613951 HZAPZWOZNCRYIO-UHFFFAOYSA-N 444.516 4.334 0 50 IIAA CC1(C)Cc2c(cnn2-c2ccc(F)cc2)[C@H](NCc2cnc(N3CCOCC3)s2)C1 11842411 KRKMSHFMMXJSLB-HXUWFJFHSA-N 441.576 4.108 0 50 IIAA O=C(NCCc1ccccc1)c1ccc(OC2CCN(C(=O)c3cccs3)CC2)cc1 11878148 YCTLTYBNZADTIN-UHFFFAOYSA-N 434.561 4.404 0 50 IIAA Cc1ccccc1CSc1nnc(CN(C)Cc2ccc(O)cc2)n1C[C@@H]1CCCO1 12039288 JHZWZGKPQMJKJQ-QFIPXVFZSA-N 438.597 4.395 0 50 IIAA O=C(CC[C@@]1(Cc2ccc(F)cc2)CCC(=O)N1)NCc1nc(-c2ccccc2)cs1 12100356 FICAKNHSGNLFOS-DEOSSOPVSA-N 437.540 4.237 0 50 IIAA Fc1ccc(F)c(CN2CCC[C@H](c3ccnc(SCCN4CCCC4)n3)C2)c1F 12166382 WIHMRTKSWMRIIY-INIZCTEOSA-N 436.547 4.461 0 50 IIAA CC(C)(C)c1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@H]2C(=O)c2cccs2)cc1 12381692 TZBXUEJPCZJCPS-ZRGWGRIASA-N 426.460 4.150 0 50 IIAA COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2 32073629 CPHKSXYZLCNIDB-XMMPIXPASA-N 445.563 4.025 0 50 IIAA COC(=O)C[C@H](c1cccc(O)c1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 217610291 JOBMFOFXRSGPSV-LJQANCHMSA-N 432.428 4.272 0 50 IIAA biogenic CCCCS[C@@H]1CCCC[C@H]1OC(=O)CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 263586686 WXRHXRQJLTZHBC-YVNJGZBMSA-N 432.630 4.045 0 50 IIAA biogenic Cc1ccc(C(=O)N2CCC(NC(=O)NC3[C@H]4CC[C@H]3Cc3ccccc3C4)CC2)cc1 492633933 XDILXFOVOMUNOT-GOTSBHOMSA-N 431.580 4.092 0 50 IIAA Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)c1nn(-c2ccc(F)c(F)c2)c2c1CCC2 916043175 LNQRDWQUWPGHFG-XXBNENTESA-N 448.517 4.396 0 50 IIAA C[C@@H]1NCc2cc(-c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC(F)F)ccc21 538648 NJDRXTDGYFKORP-NSHDSACASA-N 426.419 4.467 0 50 IIAA CN(C)C[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 626528 XUBJEDZHBUPBKL-ZDUSSCGKSA-N 426.152 4.242 0 50 IIAA in-vivo Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4c(C)nn(C)c4C)cc3n2)cc1 999352 FRDSEUGOYWGDDE-UHFFFAOYSA-N 442.445 4.004 0 50 IIAA COC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)COc1ccccc1 1054741 RORRLFYTKPIVQX-UHFFFAOYSA-N 427.478 4.236 0 50 IIAA Cc1cccc(C)c1NC(=O)Cn1nnc(-c2ccc(OCc3ccccc3F)cc2)n1 2861180 XBVWRRAYJPFWKO-UHFFFAOYSA-N 431.471 4.314 0 50 IIAA O=C(CCSc1ccccc1)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 2877105 NYRAFHSSIRUZGC-UHFFFAOYSA-N 440.590 4.329 0 50 IIAA COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)cc1OC 2981799 YJLUFDKXVCUVKZ-UHFFFAOYSA-N 441.534 4.144 0 50 IIAA CCSCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCc2ccccc2)cc1 4174075 FHWBLNIJWAGGAK-NRFANRHFSA-N 426.538 4.190 0 50 IIAA Cc1nc(C(=O)N(CC2CCN(Cc3ccccc3C)CC2)C[C@H]2CCCO2)cs1 11817519 HXFPFOOENOCCHR-JOCHJYFZSA-N 427.614 4.293 0 50 IIAA CCOC(=O)N1CCC(N2CCOc3ccc([C@H](O)CCc4ccccc4)cc3C2)CC1 12040081 LAQIPHXECXWTBI-XMMPIXPASA-N 438.568 4.168 0 50 IIAA COc1cccc(-c2cc(C(=O)NCCCn3nc(C(F)(F)F)c(Cl)c3C)n[nH]2)c1 13960313 MHFLWIPQLFFIKU-UHFFFAOYSA-N 441.841 4.083 0 50 IIAA c1cnc(-n2cccc2CN(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)nc1 15064122 NHMZGYYEOWFDPZ-UHFFFAOYSA-N 430.600 4.319 0 50 IIAA O=C(COc1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1)c1ccc(Br)cc1 17987233 JPZODDCFKCFDAL-KDURUIRLSA-N 442.309 4.390 0 50 IIAA Fc1ccccc1N1CCN([C@H]2CCCN(Cc3c[nH]nc3C3CCCCC3)C2)CC1 19812756 INALVJRNJFEHEZ-QFIPXVFZSA-N 425.596 4.383 0 50 IIAA COc1cc(C(=O)N(C)C[C@H]2CCCCO2)ccc1OC1CCN(C2CCCC2)CC1 19839948 ZMUSLPGRTKQVHD-JOCHJYFZSA-N 430.589 4.122 0 50 IIAA OCC[C@@H]1CN(C2CCN(c3ccc4c(c3)CCC4)CC2)CCN1CC1CCCCC1 23373468 IULCOMIOWLJAFM-HHHXNRCGSA-N 425.661 4.093 0 50 IIAA CCn1cc(CN(C)C(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c(C)n1 39327592 KHHXLKCACGETEL-UHFFFAOYSA-N 439.463 4.031 0 50 IIAA CN1CCC(N2CCC(Oc3cccc(C(=O)N[C@@H]4CCc5ccccc54)c3)CC2)CC1 39461392 ZPDGIKOXKCXNCW-AREMUKBSSA-N 433.596 4.041 0 50 IIAA COc1cccc(CN(C)Cc2cnc(S(=O)(=O)Cc3ccccc3)n2CC(C)C)c1 55245030 DAPUQQJAYMSSNC-UHFFFAOYSA-N 441.597 4.154 0 50 IIAA CN(C)[C@@H](CNC(=O)c1cc(=O)c2cc(Cl)ccc2o1)c1cccc(C(F)(F)F)c1 238937436 VJYXGAZNXULYBW-INIZCTEOSA-N 438.833 4.498 0 50 IIAA O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)Nc1ccc(Oc2ccccc2Cl)cc1 239119606 IXBZREXZFWNDMJ-IVORCOPGSA-N 448.906 4.124 0 50 IIAA O=C(NC[C@H]1[C@H]2c3ccccc3C[C@H]21)c1ccc(C(=O)NC[C@H]2[C@H]3c4ccccc4C[C@H]32)cc1 488716761 SDCOXSDXNHAZIK-HTZRZULMSA-N 448.566 4.318 0 50 IIAA CCOc1ccc2nc(SCC(=O)N3CCCN(Cc4ccccc4C)CC3)[nH]c2c1 1472929154 YOAHPBJWEQRWNU-UHFFFAOYSA-N 438.597 4.097 0 50 IIAA CCOc1ccc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2ccccc2Br)cc1 845580 QPNBSLWAZLNVKS-SFHVURJKSA-N 430.302 4.114 0 50 IIAA COc1cc(C=O)cc(Br)c1OCC(=O)Nc1cccc(C(F)(F)F)c1 1128851 CGJSISLSFQXONY-UHFFFAOYSA-N 432.192 4.307 0 50 IIAA O=C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1c2c(nc3c1CCC3)CCCC2 2250486 LNVMLYFVPHQNEA-UHFFFAOYSA-N 431.536 4.244 0 50 IIAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)OCO4)ccc2C)c(C)c1 2871140 UTCJKACSJZMWKP-UHFFFAOYSA-N 438.505 4.394 0 50 IIAA COc1ccc(-c2csc(NC(=O)[C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)n2)cc1 9226913 WTSMZEKZQHXHJS-AWEZNQCLSA-N 427.913 4.464 0 50 IIAA O=C(c1cn2ccsc2n1)N(Cc1cccc(OC[C@@H]2CCOC2)c1)Cc1ccccn1 11789525 DMRNRBMFXXXLPQ-LJQANCHMSA-N 448.548 4.049 0 50 IIAA CCOc1cccc(CN2CCC(Oc3ccc(C(=O)NCCOC)cc3Cl)CC2)c1 12206508 KHVAFWHRUXCQQD-UHFFFAOYSA-N 446.975 4.158 0 50 IIAA CN(Cc1ccoc1)Cc1cccc(OC2CCN(C(=O)c3[nH]nc4c3CCCC4)CC2)c1 12242629 VXMXKKIZZRALEG-UHFFFAOYSA-N 448.567 4.197 0 50 IIAA CC[C@@]1(C2CCN(CC[C@H](C)c3ccc(C)o3)CC2)NC(=O)N(Cc2ccccn2)C1=O 12246915 MLXBOHFCTACWAB-BVZFJXPGSA-N 438.572 4.089 0 50 IIAA COc1cccc(OC)c1CN1CCC[C@@H](c2ccnc(SCCN3CCCC3)n2)C1 12281440 IDPHSKHLOCLGCE-LJQANCHMSA-N 442.629 4.061 0 50 IIAA Cc1cc(CN(C)C(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)on1 12299482 IBKZRODZYWFGIB-UHFFFAOYSA-N 433.552 4.341 0 50 IIAA Cc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nc3c(=O)[nH]cnc32)cc1 12462112 NDQHEJHAXOBPJJ-UHFFFAOYSA-N 433.537 4.073 0 50 IIAA biogenic,in-vitro COc1ccc(C[C@]2(CCC(=O)NCCc3cccc4ccccc34)CCC(=O)N2)c(F)c1 14879503 WIFGHPLNNDMGIE-MHZLTWQESA-N 448.538 4.318 0 50 IIAA COc1ccc(OC)c(NC(=O)CN2CCN(C3c4ccccc4-c4ccccc43)CC2)c1 22107244 PUPAHOXLAUIQDR-UHFFFAOYSA-N 443.547 4.030 0 50 IIAA CC(C)NC(=O)[C@@H]1C[C@H](NCc2c(F)cccc2F)CN1Cc1cccc2ccccc12 23338783 SBBMVZGISGWPBY-CPJSRVTESA-N 437.534 4.375 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c2cc(Cl)ccc2C)cc1 101371084 CQCJOHRJHRYOAE-WFXMLNOXSA-N 447.000 4.457 0 50 IIAA CC(C)(C)c1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccc(F)cc3)CC2)cc1 169770459 YGBADNSPKVXPMR-UHFFFAOYSA-N 436.531 4.076 0 50 IIAA O=S(=O)(NC12CC3CC(CC(C3)C1)C2)c1cc(Cl)ccc1OC[C@@H]1CCOC1 170601093 OLNHHSPFKGPZEL-LFPRZYRFSA-N 425.978 4.002 0 50 IIAA COc1ccc(S(=O)(=O)N(C)C[C@@H]2O[C@H]3CCCC[C@@H]3c3sccc32)cc1OC 245226415 WALHUVPSXYQQDY-KNBMTAEXSA-N 437.583 4.184 0 50 IIAA COc1ccccc1C(=O)N1[C@H](C(=O)Nc2ccc(NC(C)=O)cc2)C[C@@H]2CCCC[C@H]21 247910276 DGHPHMVBXBBHAA-WTOYTKOKSA-N 435.524 4.066 0 50 IIAA COCCc1ccc(S(=O)(=O)Nc2ncnc3scc(-c4ccccc4)c23)cc1 328593922 AAHNENZTTTZOSU-UHFFFAOYSA-N 425.535 4.348 0 50 IIAA COCCc1nnc(-c2cccc(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)c2)o1 2325822889 UXMFZAJZERYLOY-UHFFFAOYSA-N 441.915 4.263 0 50 IIAA COC(=O)c1c(NC(=O)COc2ccc(Br)cc2)sc2c1CC[C@@H](C)C2 729923 KLZYCSMHKACZJO-LLVKDONJSA-N 438.343 4.440 0 50 IIAA COc1ccc(CCNC(=O)[C@@H](C)Oc2ccc(C(=O)c3ccccc3)cc2)cc1OC 1124699 FBBZNWPFZHQEQA-GOSISDBHSA-N 433.504 4.061 0 50 IIAA O=C(Nc1c(F)cccc1F)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 1142453 IGYKYZBFZXUNLJ-UHFFFAOYSA-N 449.306 4.311 0 50 IIAA O=C(Oc1ccc(N(Cc2ccco2)C2=NS(=O)(=O)c3ccccc32)cc1)c1ccco1 1147870 YILQUWLPYQOVGG-UHFFFAOYSA-N 448.456 4.248 0 50 IIAA CC(C)CCOC[C@@H]1C[C@@]2(C[C@](C)(c3csc(Nc4ccccc4)n3)OC2=O)C(=O)O1 2100955 OJATVTJDPVKGII-JJEOQYAHSA-N 444.553 4.413 0 50 IIAA biogenic CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@H](CNC(=O)CCn2ccc(C)n2)C3)c1 12035024 LZAZYVZOLHDHDG-FQEVSTJZSA-N 435.499 4.019 0 50 IIAA CC(C)Oc1cccc(C(=O)[C@H]2CCCN(Cc3ccc(Sc4nncn4C)o3)C2)c1 12441327 ZKILJLJMRKYBNJ-SFHVURJKSA-N 440.569 4.441 0 50 IIAA Cc1cc(C)c(CN2CCC[C@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1C 12706803 GNQCZLLNMHOYMX-XMMPIXPASA-N 434.628 4.348 0 50 IIAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NC3CCCC3)cc12 14535234 MDASRBORJGRCOG-QAPCUYQASA-N 442.560 4.341 0 50 IIAA COC(=O)c1sc2nc(CN(C)[C@@H](C)c3ccon3)ccc2c1NC(=O)c1ccoc1 14995151 NOCBWLSDENROPD-LBPRGKRZSA-N 440.481 4.109 0 50 IIAA COc1cccc(CN2CCC[C@@]3(CCN(Cc4cccn4-c4ccccn4)C3)C2)c1OC 15068491 ZJWZURQEODWPDR-HHHXNRCGSA-N 446.595 4.378 0 50 IIAA C[C@H](NC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O)c1cccs1 15070934 QJBQWMIOQFDZPW-INIZCTEOSA-N 427.570 4.142 0 50 IIAA CC[C@@H](C)c1ccc(NC(=S)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 16361063 IWSZEKGCIAUHBB-MRXNPFEDSA-N 433.599 4.030 0 50 IIAA Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ncn(Cc4ccc(Cl)cc4)n3)sc21 20616183 SAEPGFDIVMIMBT-UHFFFAOYSA-N 440.838 4.199 0 50 IIAA Cc1ccc(NC(=O)N2CCN(c3cc(N4CCCCC4)nc(C)n3)CC2)c(Cl)c1 33326826 FGGKNJSHFXTHTH-UHFFFAOYSA-N 428.968 4.091 0 50 IIAA O=C(CSc1nc2ccccc2[nH]1)N1N=C(c2ccco2)C[C@@H]1c1ccc2c(c1)OCO2 43198645 URSAENOKOCRFDG-GOSISDBHSA-N 446.488 4.355 0 50 IIAA Cc1nc(N2CCCCC2)cc(N2CCN(C(=O)Nc3ccc4ccccc4c3)CC2)n1 65363933 HATCBYQGMXFGRE-UHFFFAOYSA-N 430.556 4.283 0 50 IIAA CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)O[C@@H](C)C(=O)c4ccc(C)cc4)cc3)C(=O)[C@H]12 100887703 UMIGZFAKHCNYMX-FJPWCDISSA-N 443.499 4.125 0 50 IIAA COc1ccc(-c2nnc(SCCN3CCO[C@H](C)C3)n2CCc2ccccc2)cc1 170605468 YAWWQXHJEFTFAP-LJQANCHMSA-N 438.597 4.009 0 50 IIAA CN1CC[C@@H]2[C@@H](CCN2C(=O)Nc2ccc(N(C)C(=O)c3ccc(Cl)cc3)cc2)C1 230229743 XYFLQNWUFBRRNJ-LAUBAEHRSA-N 426.948 4.175 0 50 IIAA Cc1ccccc1NC(=O)c1c(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)sc2c1CCC2 239402651 QWNXAPJFFFWNRO-YXUGBTPSSA-N 436.533 4.259 0 50 IIAA COCc1c(C(=O)N2CCO[C@@H](c3ccc(C(F)(F)F)cc3)C2)cnn1-c1ccccc1 466316790 HBOKLIFBZCUKFU-OAQYLSRUSA-N 445.441 4.251 0 50 IIAA O=C(CCC(=O)c1ccc2c(c1)CCC(=O)N2)Nc1ccc(-c2ncc3n2CCCC3)cc1 466789258 JREPFYCYPYQGRL-UHFFFAOYSA-N 442.519 4.373 0 50 IIAA CCCc1ccc(OCc2ccc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)o2)cc1 655333 FLYGYZNBGMWQFD-FQEVSTJZSA-N 428.382 4.232 0 50 IIAA CCCc1ccc(OCc2ccc(C(=O)N3N=C(C(F)F)C[C@@]3(O)C(F)F)o2)cc1 655337 FLYGYZNBGMWQFD-HXUWFJFHSA-N 428.382 4.232 0 50 IIAA O=C1c2ccc(-c3nc4ccccc4c(=O)o3)cc2C(=O)N1c1nc2ccccc2s1 832906 AGOGSDOHGNRXGP-UHFFFAOYSA-N 425.425 4.265 0 50 IIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)Cc2ccccc2)cc1 842977 HXKIIFZCHKQQNK-UHFFFAOYSA-N 444.940 4.178 0 50 IIAA O=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21)c1ccc2c(c1)OCO2 1069733 OYTDHBOHEWNELP-VWLOTQADSA-N 449.890 4.119 0 50 IIAA C[C@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2Cl)cc1)c1ccccc1 1139426 WSKBQVYVLWGXPK-INIZCTEOSA-N 444.940 4.397 0 50 IIAA CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CSCc2ccccc2)cc1 9971416 KPNIDDZVPJOCLK-UHFFFAOYSA-N 440.590 4.379 0 50 IIAA CCc1noc(C)c1C(=O)N(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CCCO1 11843250 CLSODSPLSQPSCR-NRFANRHFSA-N 443.563 4.218 0 50 IIAA COCCNC(=O)c1ccc(OC2CCN([C@@H](C)CC(C)(C)SC)CC2)c(Cl)c1 12075154 KHMHBTGYEXKXRJ-INIZCTEOSA-N 443.053 4.480 0 50 IIAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)[C@@H](C)n2nc(C)cc2C)C3)s1 12079620 BLVOSABFFCZMIZ-KDOFPFPSSA-N 441.528 4.251 0 50 IIAA COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc3ncccn3n2)c(F)c1 12202181 ZHAHLWWSJCREDB-DEOSSOPVSA-N 441.466 4.146 0 50 IIAA CCn1c(-c2ccccc2F)nc2cc(C(=O)N3CCC(OC)CC3)cc(NC(C)=O)c21 12243183 CCGQGXJNIVOKGT-UHFFFAOYSA-N 438.503 4.072 0 50 IIAA COc1cc(-c2n[nH]cc2CN2CCC(OCc3ccccc3)CC2)cc(OC)c1OC 12306451 NXZMBNKWZKTJGT-UHFFFAOYSA-N 437.540 4.284 0 50 IIAA O=C(c1ccc2ccccc2c1)[C@@H]1CCCN(C(=O)CCn2cnc3ccccc3c2=O)C1 12432073 YMJGCNVYSYJNGH-JOCHJYFZSA-N 439.515 4.061 0 50 IIAA CCOC(=O)[C@@]1(C/C=C/c2ccccc2)CCCN(C(=O)CSc2nnc(C)s2)C1 12701934 RAKGMPYIMMZRJY-NDEHPHGNSA-N 445.610 4.214 0 50 IIAA COC(=O)C1=CN(c2ccc(F)c(Cl)c2)C=C(C(=O)OC)C1c1ccc(OC)cc1 16293842 BXDLEXBDHUNSHZ-UHFFFAOYSA-N 431.847 4.205 0 50 IIAA CCc1ccc(-c2ccc(=O)n(CC(=O)Nc3cccc(Cl)c3C)n2)cc1NC(C)=O 16625441 FTFSGXXVVRZSGJ-UHFFFAOYSA-N 438.915 4.032 0 50 IIAA C[C@H](OC(=O)C1=NOC2(CCN(C(=O)OC(C)(C)C)CC2)C1)c1cnc2ccccc2c1 170617280 VQMMHCVELAPWLR-INIZCTEOSA-N 439.512 4.385 0 50 IIAA O=C1C[C@@H](c2ccc(C(=O)O)cc2)c2c(ccc3c(=O)c(-c4ccc(O)cc4)coc23)O1 217667920 BTCYUKDBIVDGSX-SFHVURJKSA-N 428.396 4.305 0 50 IIAA biogenic Cc1sc(NC(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)O)c(C(=O)NC2CCCCC2)c1C 239235589 WGYHLOSQUOFJSW-STEAMIEHSA-N 430.570 4.279 0 50 IIAA Cc1c(C2CC2)nc2ccc(Br)cc2c1C(=O)N[C@H](C)c1nnc2n1CCC2 434198808 PUMYGHSNSBYLIJ-GFCCVEGCSA-N 440.345 4.212 0 50 IIAA O=C(CSc1nnc(-c2ccco2)n1Cc1ccco1)N1Cc2ccccc2C2(CC2)C1 479047125 CUQRSDVKZJGFLL-UHFFFAOYSA-N 446.532 4.346 0 50 IIAA CCOc1nc(C(F)(F)F)ccc1C(=O)Nc1ccccc1C(=O)NCc1cccnc1 758174640 MQRTZSLHRBRFSG-UHFFFAOYSA-N 444.413 4.076 0 50 IIAA CN(C[C@H]1CCCN2CCCC[C@@H]12)C(=O)c1cc(-c2ccc(Br)s2)[nH]n1 888088677 LHXWMKRGVQVDJT-CJNGLKHVSA-N 437.407 4.237 0 50 IIAA CC(=O)c1ccc(-c2ccc(C(=O)Nc3ccc(CN4CCN(C5CC5)CC4)cn3)o2)cc1 1875264918 LESVHOJLHLYOJG-UHFFFAOYSA-N 444.535 4.077 0 50 IIAA Cc1nocc1C(=O)NCC1(c2ccccc2)CCN(C(=O)c2cccc(Cl)c2)CC1 1875327088 ZAZQTHJCKVQRCF-UHFFFAOYSA-N 437.927 4.240 0 50 IIAA O=C(NCCn1c2ccccc2c2ccccc21)N[C@H](CO)Cc1c[nH]c2ccccc12 1875333875 OLRHDNUEHVCQMS-IBGZPJMESA-N 426.520 4.179 0 50 IIAA O=C(Nc1ccccc1)c1cc(S(=O)(=O)NCc2ccccc2)ccc1Br 826743 NZPZVZXIZVQBSE-UHFFFAOYSA-N 445.338 4.180 0 50 IIAA O=C(Nc1cccc(NC(=O)C2C[C@@H]3CCC[C@H](C2)C3=O)c1)C1C[C@@H]2CCC[C@H](C1)C2=O 1075376 KPSJMQHSCFEZSB-ZNXRSXASSA-N 436.552 4.354 0 50 IIAA CC(=O)c1cccc(NC(=O)CSc2nnc(-c3cc4ccccc4cc3O)n2C)c1 1125366 CRRNQZWRKYTMQF-UHFFFAOYSA-N 432.505 4.274 0 50 IIAA CN(C)C(=O)N[C@H](NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl 3130754 LAEARUPEIPEWQE-VIFPVBQESA-N 438.595 4.247 0 50 IIAA CCCCOC(=O)c1cccc(NCN2C(=O)c3ccc(Br)cc3C2=O)c1 4043354 QLHCQIMEDHRSST-UHFFFAOYSA-N 431.286 4.072 0 50 IIAA COc1ccc2c(c1)CC[C@@H]1C2=NN(C(C)=O)[C@H]1c1cccc(I)c1 8431156 NDLXUNDYJMHUIG-QUCCMNQESA-N 446.288 4.170 0 50 IIAA Cc1cc(F)ccc1NC(=O)CC[C@@H]1CCCN(C(=O)Cc2ccc3c(c2)OCO3)C1 11767295 ZFBFYXMYGYOAKM-KRWDZBQOSA-N 426.488 4.063 0 50 IIAA O=C(c1cc(COc2ccc(F)cc2Cl)on1)N(Cc1ccncc1)C[C@@H]1CCCO1 11816556 ADLLWCUWULNRHD-KRWDZBQOSA-N 445.878 4.263 0 50 IIAA Cc1cc(C)cc(N2CC3=C(C2=O)[C@H](c2ccc(Br)cc2)NC(=O)N3C)c1 12445725 USXLDVVKDJUEKY-IBGZPJMESA-N 426.314 4.063 0 50 IIAA Cc1ccc(N2CC3=C(C2=O)[C@@H](c2ccc(Br)cc2)NC(=O)N3C)cc1C 12462228 VYEZLYNYDLIHHD-LJQANCHMSA-N 426.314 4.063 0 50 IIAA Cc1ccc(S(=O)(=O)N2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)s1 12705907 JDSHDIKNERVBRI-UHFFFAOYSA-N 433.517 4.081 0 50 IIAA COc1ccc(OC)c(-c2cc(C(=O)N(C)[C@@H](C)c3cccs3)cc(-n3cnnn3)c2)c1 14889288 ILKINGKWTQAKAJ-HNNXBMFYSA-N 449.536 4.241 0 50 IIAA CC(C)Cn1cc(C(=O)N[C@@H]2CCCc3ccccc32)c(=O)c(C(=O)N2CCCCCC2)c1 14953892 OJAWCKGLNNOAAY-XMMPIXPASA-N 449.595 4.328 0 50 IIAA CC1=C(C(=O)NCc2ccccc2)[C@@H](c2ccc(OCc3ccccc3)cc2)NC(=S)N1 16425073 HTKYQOLCAGVVTJ-XMMPIXPASA-N 443.572 4.375 0 50 IIAA CC1=C(C(=O)NCc2ccccc2)[C@H](c2ccc(OCc3ccccc3)cc2)NC(=S)N1 16425076 HTKYQOLCAGVVTJ-DEOSSOPVSA-N 443.572 4.375 0 50 IIAA COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2c(C)cccc2C(C)C)CC1 16475330 ZFRBIJPVAYOFLB-UHFFFAOYSA-N 444.597 4.475 0 50 IIAA Cc1ccc(CNC(=O)c2c(NC(=O)C[C@H](C)CC(=O)O)sc3c2CCCC3)cc1 17096030 KJLLDQTVLPGJJB-HNNXBMFYSA-N 428.554 4.305 0 50 IIAA CC(C)OCCCn1cnc2sc3c(c2c1=O)CC[C@H](NCc1ccccc1F)C3 19800032 MZKSIVSAMDNBMT-KRWDZBQOSA-N 429.561 4.059 0 50 IIAA 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 64858127 OTZRAYGBFWZKMX-VTWKBOBVSA-N 439.618 4.311 0 50 IIAA in-vitro CC(C)C[C@@H](C(=O)N[C@@H](c1nc2ccccc2n1C)C(C)C)N1Cc2ccccc2C1=O 252523295 CGUKTVIHRGGZEK-XZOQPEGZSA-N 432.568 4.457 0 50 IIAA COc1ccc(-c2n[nH]cc2C(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)cc1 390827272 VSSYIVJWTHVJSH-VRKOAZSQSA-N 432.568 4.121 0 50 IIAA biogenic O=C(NC[C@@]1(O)[C@H]2[C@@H]3C[C@@H]4[C@@H]5C[C@@H]([C@@H]2[C@@H]53)[C@@H]41)c1ccc(-c2ccccc2OC(F)(F)F)o1 427996548 OOUOZJJKSWVOLL-WJJDCULKSA-N 445.437 4.084 0 50 IIAA CC1=C[C@]23C(=O)[C@H](C=C4COC(C)(C)O[C@@H]4[C@]24OC(C)(C)O[C@@H]14)[C@@H]1[C@H](C[C@@H]3C)C1(C)C 888084615 JOKBBQPBIIZMJV-KBXUZDMZSA-N 428.569 4.412 0 50 IIAA CC(C)(C)OC(=O)NCc1csc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)[nH]n2)c1 1875352793 PNODPZKAIBZPHW-UHFFFAOYSA-N 438.513 4.292 0 50 IIAA O=C(NCCOc1ccc2cc(Br)ccc2c1)[C@@H](O)c1cccc(Cl)c1 2325860247 AFFFSUCUWRNTDO-IBGZPJMESA-N 434.717 4.484 0 50 IIAA CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1cnccn1 689102 LUSBOVNOOMCBSS-UHFFFAOYSA-N 432.299 4.397 0 50 IIAA COC(=O)c1cc(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc(C(=O)OC)c1 719882 PQRKYCPZKYGHJA-UHFFFAOYSA-N 449.488 4.221 0 50 IIAA Cc1ccc(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1C 1171373 SIKDMHHJIWWERE-UHFFFAOYSA-N 442.968 4.469 0 50 IIAA CCOC(=O)[C@]1(Cc2ccccc2F)CCCN(C(=O)c2cn3cc(Cl)ccc3n2)C1 11935466 KQJKJFLVJDWLMR-QHCPKHFHSA-N 443.906 4.155 0 50 IIAA CCOC(=O)c1ccc(CN2C(=O)CC[C@H]2CCNCc2cccc(C(F)(F)F)c2)o1 12193743 NGSWKHXPDDLAGC-KRWDZBQOSA-N 438.446 4.146 0 50 IIAA CCN(Cc1ccccc1)Cc1cnc(S(=O)(=O)C(C)C)n1CCc1ccccc1 12300739 QLAZLZCBIJHGQT-UHFFFAOYSA-N 425.598 4.330 0 50 IIAA CC1=C(C(=O)Nc2cc(C)cc(C)c2)[C@@H](c2ccc(Br)cc2)NC(=S)N1 12377819 VMTBMUDBIDKAQL-GOSISDBHSA-N 430.371 4.497 0 50 IIAA Cc1cc(C)c(N2C(=O)c3ccc(C(=O)Nc4ccccc4C(=O)O)cc3C2=O)c(C)c1 13896458 ZYXIPVCHAUCZMV-UHFFFAOYSA-N 428.444 4.363 0 50 IIAA Cc1ccc(C[C@@]2(CCC(=O)N3CCC[C@H](C(=O)c4ccccc4)C3)CCC(=O)N2)cc1 14980217 OMLOJMWEKBAPSP-HOFKKMOUSA-N 432.564 4.088 0 50 IIAA CN(C(=O)c1ccccn1)[C@H](Cc1ccccc1)C1CCN(C(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)CC1 14981217 ORZSMWYVEBLEOO-BPEMXEAKSA-N 443.591 4.216 0 50 IIAA COCC(=O)N(C)[C@@H](Cc1ccc(F)cc1)C1CCN([C@H]2CCc3ccccc3C2)CC1 14990077 JEZKMIIKUDPCFY-UIOOFZCWSA-N 438.587 4.111 0 50 IIAA Cc1nc(C)c(C(=O)N(CC2CCN(Cc3ccccc3F)CC2)C[C@@H]2CCCO2)s1 15064224 CBYWLYWGCVRDEM-NRFANRHFSA-N 445.604 4.432 0 50 IIAA COc1ccc(NS(=O)(=O)c2ccc(NC(=S)N3[C@H](C)CCC[C@H]3C)cc2)cc1 17098606 IUCRBKDKMRSVOS-HZPDHXFCSA-N 433.599 4.456 0 50 IIAA CC(C)(C)OC(=O)N1CCC[C@@H](N(Cc2cncnc2)Cc2cnc(Cl)s2)CC1 225672763 YYJYXUUHSXHMFO-MRXNPFEDSA-N 437.997 4.378 0 50 IIAA CC[C@H](C)CNc1cnc2c(c1)c(NC(=O)[C@H](C)CC)c(C(=O)OC)n2C[C@H]1CCCO1 244873511 WRKNTVLFHOIIKL-LZLYRXPVSA-N 444.576 4.445 0 50 IIAA O=C(Nc1ccc(-c2ccccc2)nn1)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1 448352764 VQVVPAKTFCXZEC-SFHVURJKSA-N 444.470 4.744 0 50 IIAA Cc1ccc(Oc2ccc(CCNC(=O)N=c3ccn(CCCn4ccnc4)[nH]3)cc2)cc1 2325704771 YPEUHCKETLVHKN-UHFFFAOYSA-N 444.539 4.057 0 50 IIAA CCC(=O)Nc1ccc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)sc2c1 679235 PKJQLDUGNQCTFZ-UHFFFAOYSA-N 440.594 4.086 0 50 IIAA CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(Br)ccc1OCc1ccccc1 1118742 URGCNARHPINTAC-LJQANCHMSA-N 445.313 4.219 0 50 IIAA CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(OC)cc2)sc2c1CC[C@H](C)C2 1187931 CHIJJZHURLMPAH-LBPRGKRZSA-N 432.567 4.185 0 50 IIAA CC1(C)CC(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)CC(C)(C)N1 2781454 RQVHYJIIOPNCEB-UHFFFAOYSA-N 435.450 4.047 0 50 IIAA COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1 2870220 XFKBWUCZMFILGM-UHFFFAOYSA-N 434.477 4.045 0 50 IIAA COc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCCN(C(=O)c1cc(C)nn1C)C2 11783671 XXOVAWTUPRUXQF-UHFFFAOYSA-N 441.915 4.101 0 50 IIAA Cc1nc(C(=O)N(CC2CCN(Cc3ccccc3F)CC2)C[C@@H]2CCCO2)cs1 11818830 BZGYKAFQGKLRSL-FQEVSTJZSA-N 431.577 4.124 0 50 IIAA CS(=O)(=O)c1ccc(-c2ccc3c(c2)C[C@@H](CNC(=O)c2ccc(Cl)cc2)O3)cc1 12040824 LKYXLFAGBPTJOT-FQEVSTJZSA-N 441.936 4.144 0 50 IIAA Cc1cccc(-c2ccc(NC(=O)C3CCN(C(=O)CCc4cnn(C)c4)CC3)cc2)c1 12112297 QPSQGEWJOFWEEI-UHFFFAOYSA-N 430.552 4.205 0 50 IIAA Cc1nn(CCCC(=O)Nc2nc3ccccc3s2)c(C)c1I 12372194 XZEYIYNLRBOPJR-UHFFFAOYSA-N 440.310 4.133 0 50 IIAA O=C1N(CCCc2cccnc2)C(=O)C2(CCN(C3CCCC3)CC2)N1Cc1ccccc1 14539293 CNSXLBFPKHZTOJ-UHFFFAOYSA-N 446.595 4.256 0 50 IIAA COc1ccccc1C(=O)N1CCN(Cc2nc(-c3ccccc3Cl)oc2C)CC1 14979838 DOYUSQWGMBRBTG-UHFFFAOYSA-N 425.916 4.270 0 50 IIAA Cn1c(CCNC(=O)c2ccc(-c3ccc(F)cc3)cc2)nnc1SCc1ccccn1 14993335 LIZDULAJIWJMGV-UHFFFAOYSA-N 447.539 4.281 0 50 IIAA CCC(=O)Nc1cc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3cc(F)cc(F)c3)n2)ccc1C 16651208 WIDPVFZSAQIYAI-AWEZNQCLSA-N 440.450 4.045 0 50 IIAA COc1ccc(F)cc1CN1CCN([C@H](C)c2nnc(-c3ccccc3F)s2)CC1 170599929 WIJDPKUBQKELDL-OAHLLOKOSA-N 430.524 4.371 0 50 IIAA O=C(O)CC[C@@H]1CCCN(C(=O)CCc2nc3cc(Br)ccc3s2)C1 237957738 JWYYVRUALJDXDG-LBPRGKRZSA-N 425.348 4.095 0 50 IIAA O=C1CCc2cc(C(=O)NC[C@@H](c3c(F)cccc3Cl)N3CCCC3)c(F)cc2N1 486835801 XJHHCMQDTJWLBW-IBGZPJMESA-N 433.886 4.070 0 50 IIAA CS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCCC[C@@H]2Cc2cc(F)ccc2F)c1 1875332798 KVGKTTVVIRRJSQ-OAHLLOKOSA-N 427.900 4.259 0 50 IIAA CCC(=O)NC(=S)Nc1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1 1127526 BELGBLWDQYWWEW-UHFFFAOYSA-N 426.325 4.234 0 50 IIAA aggregator Cc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2)c2cccc(C)c2C)cc1 1128055 JODSCZVVDPTEGS-UHFFFAOYSA-N 436.577 4.466 0 50 IIAA CCCCOC(=O)c1c(N)n(-c2ccc(C(=O)OCC)cc2)c2nc3ccccc3nc12 3311077 YFDLQWJTIFMIOG-UHFFFAOYSA-N 432.480 4.290 0 50 IIAA COc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCCC(=O)O)cc1 4178290 FEBYDEFNNKEBIZ-LJQANCHMSA-N 445.313 4.390 0 50 IIAA COc1cc2c(cc1OC)[C@@H](CCCC[C@H]1NCCc3cc(OC)c(OC)cc31)NCC2 11677656 CYVSPLIJDCJRGR-FGZHOGPDSA-N 440.584 4.355 0 50 IIAA in-man Cc1ccc(C2(c3noc(CN4CCC[C@H](C(=O)c5nccn5C)C4)n3)CCCC2)cc1 12305536 IJSKHOACLOMROS-IBGZPJMESA-N 433.556 4.067 0 50 IIAA O=C(/C=C/c1ccncc1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@H]1CCCO1 12308958 SIJBZAJQKQYWMC-PRSVDJLGSA-N 437.559 4.154 0 50 IIAA CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C(=O)[C@@H](c1cccc(F)c1)N(C)C 12459727 YWIUAURUDHWMNR-XMMPIXPASA-N 446.010 4.495 0 50 IIAA CCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2cc(OC)ccc2OC)C1 12712879 WUEVRZMKQGEKGY-DEOSSOPVSA-N 447.478 4.010 0 50 IIAA CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCc1nc3ccccc3s1)C2 14533153 MZKMWNBLXHLYCD-KRWDZBQOSA-N 437.613 4.176 0 50 IIAA O=C(NCc1nnc(SCc2ccncc2)n1Cc1ccccc1)c1ccccc1F 14975841 BMDQKNPTJOFCOT-UHFFFAOYSA-N 433.512 4.083 0 50 IIAA O=C(c1ccc2c(c1)OCO2)N(Cc1ccc(OC[C@@H]2CCCO2)cc1)Cc1cccnc1 15066857 ZJVBHOQYJYOVRT-QHCPKHFHSA-N 446.503 4.211 0 50 IIAA O=C(c1cccs1)N1CCN(Cc2nc(Nc3ccccc3)c3ccccc3n2)CC1 19836206 WHKONKFMZRKYOH-UHFFFAOYSA-N 429.549 4.393 0 50 IIAA CCc1nc2cc(NC(C)=O)cc(C(=O)N3C[C@H]4CCC[C@H]3C4)c2n1Cc1cccnc1 100904662 IMOZKNDKHBHSSO-PXNSSMCTSA-N 431.540 4.015 0 50 IIAA O=C(Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1)c1cccnc1-n1cccn1 195535984 UFBGKQGOEUGMFM-UHFFFAOYSA-N 433.903 4.158 0 50 IIAA CN1C[C@H](c2ccccc2Cl)[C@@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12 248080312 OXKPSTZIEWTELD-BAEUJYSMSA-N 444.918 4.478 0 50 IIAA O=C(OCC(=O)N1CCc2sccc2[C@H]1c1ccccc1)c1c(F)cc(O)cc1F 746987531 QAJHQSPKJIRONI-OAQYLSRUSA-N 429.444 4.063 0 50 IIAA COC(=O)C1=CN(C[C@@H]2CCCO2)C=C(C(=O)OC)C1c1cccc(Oc2ccccc2)c1 1184446 YIAUKNRBPUPATJ-NRFANRHFSA-N 449.503 4.171 0 50 IIAA CC(C)C(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c1 2874592 RNNSUYTUQPALCK-UHFFFAOYSA-N 443.569 4.144 0 50 IIAA CCOC(=O)CSc1nnc(-c2ccc(Br)cc2)n1Cc1ccccc1 2890804 UCCYPYYLPZVPHO-UHFFFAOYSA-N 432.343 4.411 0 50 IIAA O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)Nc1cccnc1 6348656 DMCGGDZEEOSTGC-UHFFFAOYSA-N 436.320 4.222 0 50 IIAA C[C@H](CCn1cccn1)NC(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 11878246 BTYYSVHVTYXCGZ-JOCHJYFZSA-N 446.595 4.178 0 50 IIAA O=C(CC[C@@]1(Cc2cccc3ccccc23)CCC(=O)N1)NC[C@@H]1OCCc2ccccc21 11965719 QCXBMFQFPLBOQA-LSYYVWMOSA-N 442.559 4.242 0 50 IIAA CCOC(=O)N1CCC(N2CCC[C@H](CCC(=O)Nc3ccc(OC)cc3C)C2)CC1 12702614 JZILQRQKEIQDIJ-LJQANCHMSA-N 431.577 4.055 0 50 IIAA CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cccn2-c2cccnc2)CC1 13595645 PWCMZCSGGQBVFY-UHFFFAOYSA-N 433.552 4.487 0 50 IIAA O=C(NCCSCc1ccccc1)c1ccccc1NS(=O)(=O)c1ccccc1 16426472 AVZLEBAGURJGQO-UHFFFAOYSA-N 426.563 4.151 0 50 IIAA CC1=C(C(=O)NCc2ccccc2)[C@H](c2ccccc2OCc2ccccc2)NC(=O)N1 16474820 CBPMFTIGLSWXQH-DEOSSOPVSA-N 427.504 4.210 0 50 IIAA Cc1cc(C)n(-c2cccc(CN3CCc4ccc(NC(=O)[C@@H]5CCCO5)cc4C3)c2)n1 19720496 MKZZGVSIBCMJRW-VWLOTQADSA-N 430.552 4.165 0 50 IIAA CN(Cc1c(C(=O)N2CCCCCCC2)nc2sccn12)C[C@H]1Cc2ccccc2O1 23144746 JIZGQVKWKWDRKN-LJQANCHMSA-N 438.597 4.238 0 50 IIAA Cc1cccc(-c2nn3c(N4CCN(c5nc(C)cc(C)n5)CC4)cc(C)nc3c2C)c1 40216758 AFVSZLJNBIPNPC-UHFFFAOYSA-N 427.556 4.055 0 50 IIAA O=C(N[C@@H]1CCCN(c2cc(-c3ccccc3)n[nH]2)C1)c1cccc(OC(F)(F)F)c1 169753353 STNHYRKIBRXORY-QGZVFWFLSA-N 430.430 4.374 0 50 IIAA Cc1ccccc1-n1nc(-c2ccccc2)cc1NC(=O)[C@H]1CCCN(C(=O)C2CC2)C1 303129293 RLPFOPKGXMMSME-NRFANRHFSA-N 428.536 4.435 0 50 IIAA O=C(NCc1nc(O)n[nH]1)c1c2c(nc3ccccc13)/C(=C/c1c(F)cccc1Cl)CC2 443510179 LXBVUSAEPYOUEG-ZRDIBKRKSA-N 449.873 4.268 0 50 IIAA Cc1nccn1CC1(CNC(=O)[C@H]2CCCC[C@H]2C(=O)Nc2ccc(Cl)cc2)CC1 952871859 FBPYFRCNPIVLCR-VQTJNVASSA-N 428.964 4.186 0 50 IIAA Cc1cc(CC(=O)N2CCCCN3CCCC[C@@H]3CCc3cccc(c3)OCC2)on1 1857688874 SZYHYHMRAQIFOA-JOCHJYFZSA-N 425.573 4.014 0 50 IIAA CCOC(=O)c1ccc(N2C(=O)[C@H](Oc3ccccc3)[C@H]2c2ccc(C(=O)OC)cc2)cc1 717390 MIAWUMQLBYYOFV-DHIUTWEWSA-N 445.471 4.185 0 50 IIAA COc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OC)cc1Cl 724663 GGLFXQXEWGSIQG-UHFFFAOYSA-N 429.723 4.247 0 50 IIAA COc1ccc(NC(=O)c2cnn3c2N[C@@H](c2ccco2)C[C@H]3C(F)(F)F)c(OC)c1 866683 LDCHHMCNLPLOEI-PBHICJAKSA-N 436.390 4.406 0 50 IIAA CSc1nnc2c(n1)O[C@@H](c1ccc(C(=O)O)cc1)Nc1ccc(Br)cc1-2 8452713 CJEDIWPWYVWGLB-HNNXBMFYSA-N 445.298 4.224 0 50 IIAA COCCNC(=O)c1ccc(OC)cc1OC1CCN(CC[C@H](C)c2ccccc2)CC1 11843548 AKTAEPBYJHKADK-FQEVSTJZSA-N 440.584 4.108 0 50 IIAA Cc1cccc2c(N3CCCC3)nc(CNS(=O)(=O)c3cccc4ccccc34)nc12 11978658 PRMWSEXZTURNHH-UHFFFAOYSA-N 432.549 4.170 0 50 IIAA Cc1c[nH]c(CN(C)C(=O)CC[C@@]2(Cc3ccc(-c4ccccc4)cc3)CCC(=O)N2)n1 12151289 NDCMVAMHZXWUDU-AREMUKBSSA-N 430.552 4.015 0 50 IIAA COc1ccc(CCN2C[C@@H](C(=O)N3CCC(CCc4ccccc4)CC3)CCC2=O)cc1 12373038 KBWBODFGTKYADA-VWLOTQADSA-N 448.607 4.348 0 50 IIAA CCN(C[C@@H]1CCCN(CCc2cccc(OC)c2)C1)C(=O)c1cc(CC(C)C)on1 12572313 CSTKXBLNEASBAR-OAQYLSRUSA-N 427.589 4.299 0 50 IIAA CCCCNC(=O)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(Cc2ccc(O)cc2)C1 14541941 KGEOUEOOMKXYPZ-XUZZJYLKSA-N 436.596 4.314 0 50 IIAA COc1ccc(Cc2nc3c4c5c(sc4ncn3n2)C(C)(C)NC(C)(C)C5)cc1OC 19593632 LHAHCSJFZXBEGR-UHFFFAOYSA-N 437.569 4.106 0 50 IIAA COc1ccc(-c2nnc(S[C@H]3CC(=O)N(c4cccc5ccccc45)C3=O)[nH]2)cc1 100116436 WJFQYHHCGVUYHV-IBGZPJMESA-N 430.489 4.058 0 50 IIAA O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 230200250 DIANZUDIXVLGSH-YSFYHYPLSA-N 444.874 4.331 0 50 IIAA Cc1cc(C)c(NC(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2c2nccn2C)c(C)c1 241515716 OHKVTKVWSIDIIO-GOSISDBHSA-N 427.549 4.171 0 50 IIAA Cc1nc(CC(C)C)oc1C(=O)N(CCn1ccnc1)Cc1ccccc1Br 328591522 SPMWDADOOOQWLI-UHFFFAOYSA-N 445.361 4.483 0 50 IIAA Cc1nnc([C@H]2Cc3ccccc3CN2C(=O)c2cncc(-c3ccc4c(c3)CCO4)c2)o1 432661119 URAVCZJWQVVAJG-HSZRJFAPSA-N 438.487 4.315 0 50 IIAA O=C(Cc1csc(NC(=O)c2ccccc2F)n1)NCc1cccc(-c2cccnc2)c1 464175437 KKMILDAIWXRIBM-UHFFFAOYSA-N 446.507 4.455 0 50 IIAA COC[C@H](C)n1c(SC[C@@H](O)c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 916983230 MNFLDAPAIQNDKG-SCLBCKFNSA-N 438.471 4.448 0 50 IIAA Cc1ccc2cc(CNC3CCN(Cc4cccs4)CC3)c(N3CCOCC3)nc2c1 952967690 MBQLLHHHJJWJKZ-UHFFFAOYSA-N 436.625 4.196 0 50 IIAA Cc1cnc(F)c(C(=O)NC[C@@H]2c3ccccc3CCN2C(=O)c2cccc3[nH]ccc23)c1 1875389435 OIUPQMTVGPULHL-HSZRJFAPSA-N 442.494 4.180 0 50 IIAA Cc1cccc(Cn2c(SCc3cccc4ccccc34)nc3c2c(=O)[nH]c(=O)n3C)c1 631571 RRIGWKNDQKEXAU-UHFFFAOYSA-N 442.544 4.226 0 50 IIAA CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1ccncc1 907580 NLDVEUGIRJVVJG-UHFFFAOYSA-N 432.347 4.162 0 50 IIAA O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NC1CCCC1 1157743 VPWBLIZYBXRJIZ-UHFFFAOYSA-N 441.380 4.243 0 50 IIAA CCOC(=O)c1ccc(NC(=O)COc2ccc3oc(-c4ccco4)cc(=O)c3c2)cc1 1978239 IBONEAKIMIBXCY-UHFFFAOYSA-N 433.416 4.247 0 50 IIAA CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OC(C)C)c(OC)c2)C1=O 8396054 PLRGAKSXKFVBCQ-ZRRZQRFHSA-N 427.906 4.124 0 50 IIAA O=C(NC[C@H]1CCCO1)/C(=C/c1ccc(-c2ccc(F)cc2)o1)NC(=O)c1ccccc1 9031491 ZKSDBSVYZDIGCS-JHRFGPFWSA-N 434.467 4.152 0 50 IIAA CN1C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)c(Br)c2)N(C)C1=S 9296060 WVPNZVWACKNLSJ-YBEGLDIGSA-N 435.318 4.197 0 50 IIAA COc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1OC1CCN(C(C)C)CC1 12431842 OUDCAILZNKDJAY-UHFFFAOYSA-N 435.568 4.401 0 50 IIAA COc1ccc(CN2CCC(n3nccc3NC(=O)c3cccc(F)c3)CC2)c(OC)c1 12578908 MBAUGLOLKOHNQA-UHFFFAOYSA-N 438.503 4.129 0 50 IIAA CN(C(=O)C[C@]1(c2ccccc2F)CC(=O)N(C2CCCCC2)C1=O)C1CCCCC1 14879748 GMDLODCFQGXZEL-RUZDIDTESA-N 428.548 4.336 0 50 IIAA COCC(=O)N(C)[C@H](Cc1ccc(F)cc1)C1CCN([C@@H]2CCc3ccccc3C2)CC1 14990075 JEZKMIIKUDPCFY-CLJLJLNGSA-N 438.587 4.111 0 50 IIAA COc1ccc(-c2c(C)nn3c2ncc2c(=O)n(-c4ccc(OC)cc4OC)ccc23)cc1 19962659 QVRIEXFHUSMTAH-UHFFFAOYSA-N 442.475 4.035 0 50 IIAA Cc1ccc([C@H]2SC[C@@H]3C(=O)N(c4cnn(Cc5ccccc5F)c4)C(=S)N32)cc1 20607408 PVTUKFQWJXJMLM-TZIWHRDSSA-N 438.553 4.127 0 50 IIAA CC1=C(c2cnc(NC(=O)c3c(F)cccc3F)cn2)CN(c2ncc(C)s2)CC1 117096367 XGJCUFHRNSRFBO-UHFFFAOYSA-N 427.480 4.456 0 50 IIAA COc1ccc(-c2cc(N3CCC[C@H](NC(=O)c4ccc(F)cc4Cl)C3)[nH]n2)cc1 169755689 QVIAMZHOLDSRQV-INIZCTEOSA-N 428.895 4.277 0 50 IIAA COc1ccc(-c2cc(N3CCC[C@@H](NC(=O)c4cc(Cl)ccc4F)C3)[nH]n2)cc1 169775349 ZOEZXDNVOVRWAR-MRXNPFEDSA-N 428.895 4.277 0 50 IIAA O=C(N[C@H](CC(=O)N1CCO[C@H]2CCCC[C@H]21)c1ccccc1)c1ccccc1Cl 230133048 ABNOOAPVXJEJHK-VSKRKVRLSA-N 426.944 4.371 0 50 IIAA CC(=O)c1ccc(OCCCC(=O)Nc2ccc(F)cc2Cn2ccsc2=O)cc1 239882232 DAPFFNIOCCOVOO-UHFFFAOYSA-N 428.485 4.098 0 50 IIAA Cc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@@H](C(=O)C(C)(C)C)[C@@H]3C2=O)cc1C 245309748 FYLCRYPUYAAHSU-WBADGQHESA-N 428.532 4.434 0 50 IIAA COc1cccc2c1ccn2CCC(=O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21 252513847 ACPVXEYCFGHXGP-VDEOUVHESA-N 433.596 4.462 0 50 IIAA COc1ccc(-c2noc(CCCC(=O)N3CCCC[C@@H]3c3cccnc3)n2)cc1OC 263585169 FWJGVORBJNGJFZ-LJQANCHMSA-N 436.512 4.225 0 50 IIAA biogenic CSc1nccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)c2cc(C)oc2C)O3)n1 299793867 HPARJRRHLTZUMS-HNNXBMFYSA-N 429.929 4.462 0 50 IIAA CC(C)(C)OC(=O)N1C[C@H]2CCN(C(=O)COc3ccccc3-c3ccccc3)C[C@H]2C1 328593802 LETGNGJEBGZISF-RTWAWAEBSA-N 436.552 4.448 0 50 IIAA COc1ccc(C(=O)NC[C@H]2COc3ccccc3C2)cc1Oc1ccc(CN)cc1F 1857687686 ZYHOWSQNJLWXJA-KRWDZBQOSA-N 436.483 4.066 0 50 IIAA CCOC(=O)c1sc(NC(=O)COc2ccc(Cl)cc2)c(C(=O)OCC)c1C 631279 BEKVEWKNJKBVHA-UHFFFAOYSA-N 425.890 4.081 0 50 IIAA O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21)c1cccnc1 1067695 PWCYMQRHIRZXKJ-QFIPXVFZSA-N 427.287 4.396 0 50 IIAA Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)o1 1122455 QKMCWQWUOGUCDZ-QFIPXVFZSA-N 440.293 4.358 0 50 IIAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc(Cl)c(OC(C)C)c(Cl)c1 1127030 CEEIXDOKJWYXJU-UHFFFAOYSA-N 428.312 4.361 0 50 IIAA CC(C)c1ccc(O)c(NC(=S)NC(=O)c2cccc(I)c2)c1 1182156 ACVRELUBGVKWCI-UHFFFAOYSA-N 440.306 4.247 0 50 IIAA COc1cc(-c2nnc(S)n2-c2ccc(C)cc2Br)cc(OC)c1OC 1442697 QTFNESKTKVYUAF-UHFFFAOYSA-N 436.331 4.320 0 50 IIAA Cn1nc(C(=O)NCCCn2nc(C(F)(F)F)c(Cl)c2C2CC2)cc1C(F)(F)F 2778426 IMJGMMKMUBBSSI-UHFFFAOYSA-N 443.779 4.005 0 50 IIAA COc1cccc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)c1OS(=O)(=O)c1ccccc1 2946206 DKYXDHGAIZFNSM-HMMYKYKNSA-N 449.484 4.116 0 50 IIAA COc1ccccc1NC(=S)N[C@@H](NC(=O)c1ccccc1)C(Cl)(Cl)Cl 3130851 KWYLJMSFPXRYNO-OAHLLOKOSA-N 432.760 4.108 0 50 IIAA CN(Cc1ccc(Sc2nncn2C)o1)CC1CCN(CCc2cccc(F)c2)CC1 11817958 WNEIDQONULLMFW-UHFFFAOYSA-N 443.592 4.085 0 50 IIAA N=C1NC(=O)/C(=C/c2c(OS(=O)(=O)c3ccc(Cl)cc3)ccc3ccccc23)S1 16225207 FEHMXDAYPYUNLI-WQRHYEAKSA-N 444.921 4.400 0 50 IIAA aggregator CCOc1ccc(N2C(=O)C[C@H](SCCC(=O)Nc3ccccc3CC)C2=O)cc1 16474622 RKKBBIHINVILAF-FQEVSTJZSA-N 426.538 4.042 0 50 IIAA Cc1nn2c(ncc3c(=O)n(-c4ccc5c(c4)OCO5)ccc32)c1-c1cccc(Cl)c1 19962570 SEWGMANRRSGCAN-UHFFFAOYSA-N 430.851 4.391 0 50 IIAA Cc1ccccc1N1CCCN(Cc2cnc(S(=O)(=O)C(C)C)n2CCC(C)C)CC1 67726995 VALAVOHQTBAXRY-UHFFFAOYSA-N 446.661 4.132 0 50 IIAA CCCCc1ccc(NC(=O)CCS[C@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1 101160270 SZMZHMPOCPKONQ-NRFANRHFSA-N 440.565 4.432 0 50 IIAA CCN1c2cc(C(=O)Nc3ccc(Br)cc3)ccc2C(=O)N2CCCC[C@@H]21 169766649 KXTQPXZCCASMFT-LJQANCHMSA-N 428.330 4.494 0 50 IIAA COC(=O)c1c(Br)cc(Br)c(NC(=O)[C@H](C)OCC2CC2)c1C 170617632 DKQOVNPLWGXGEB-VIFPVBQESA-N 449.139 4.060 0 50 IIAA COC(=O)c1nc(NC(=O)c2cc(-c3ccccc3)nn2C)sc1-c1ccccc1OC 170622260 GVXAWVLPOHJKQT-UHFFFAOYSA-N 448.504 4.258 0 50 IIAA COC(=O)C[C@@H](c1ccc(-c2ccc(C(=O)O)cc2)o1)c1c(O)c2ccccc2oc1=O 217677727 QFTSWDBXYCJTMW-INIZCTEOSA-N 434.400 4.152 0 50 IIAA biogenic CC(C)S(=O)(=O)c1c(Cl)cccc1NS(=O)(=O)c1ccc(F)c(Cl)c1 225398305 VBXDPEZARCTTEP-UHFFFAOYSA-N 426.318 4.115 0 50 IIAA O=C(NS(=O)(=O)c1cnc(Cl)c(Cl)c1)[C@@H]1C[C@@H]1c1cccc(C(F)(F)F)c1 241135453 JPKUECXRWBMFHY-VXGBXAGGSA-N 439.242 4.016 0 50 IIAA Cc1c(C(=O)N2CCC(c3nncn3C3CC3)CC2)oc2ccc(Br)cc12 409453427 ORTBDBMOQNQVHG-UHFFFAOYSA-N 429.318 4.450 0 50 IIAA COc1cc2nc(N3CCN(c4nc(C)cc(C(F)(F)F)n4)CC3)cc(C)c2cc1OC 1704298261 IGPPTTGSLVRPEE-UHFFFAOYSA-N 447.461 4.004 0 50 IIAA CCc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(OC)c(OC)c3)on2)N2CCCC2)cc1 1775975719 KPBDEXPSZOSQIP-JOCHJYFZSA-N 449.551 4.488 0 50 IIAA CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 711871 RSCJZQSUGBIMQY-OAQYLSRUSA-N 436.899 4.384 0 50 IIAA Cc1cc(C)c2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)sc2c1 946509 NKBHJGKCNKYMCF-UHFFFAOYSA-N 429.567 4.340 0 50 IIAA O=C(Nc1ccccc1C(=O)NCc1ccco1)c1ccccc1I 1079282 RQJUXHWOVXVDKH-UHFFFAOYSA-N 446.244 4.067 0 50 IIAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccc3Cl)cc2)cc1 2874713 GLQHBRJTBJSQAF-UHFFFAOYSA-N 444.940 4.104 0 50 IIAA CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)cc1OC 6577349 NPNCEYPLLSDNDA-QFIPXVFZSA-N 428.444 4.345 0 50 IIAA CC(C)C[C@@]1(C2CCN(C(=O)C3CCCC3)CC2)NC(=O)N(Cc2cccs2)C1=O 12161896 PNAFFLLKWMXOBZ-QHCPKHFHSA-N 431.602 4.014 0 50 IIAA O=C(Nc1cccc(-n2cccn2)c1)[C@@H]1CCCN(Cc2ccc(-c3ccn[nH]3)s2)C1 12438936 VBNTUDQREAPGFY-QGZVFWFLSA-N 432.553 4.175 0 50 IIAA Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](NCc2ccccc2)C4)cs1 14978427 BRBFIFPSOVWCOA-WMLDXEAASA-N 436.606 4.479 0 50 IIAA CCOC(=O)[C@@]1(C/C=C/c2ccccc2)CCCN(C(=O)CCc2c(C)nn(C)c2C)C1 14979044 UVFATUCMNPOTRW-CNXGWSFGSA-N 437.584 4.245 0 50 IIAA COc1ccccc1CN1CCC(CN(Cc2ccccc2OCCO)CC(C)C)CC1 15077826 AHVWYVDZWSBHPG-UHFFFAOYSA-N 440.628 4.437 0 50 IIAA O=C(CCC1CCN(Cc2cc(=O)c3ccccc3[nH]2)CC1)NCc1cccc(Cl)c1 19144976 HOLNISOKWNPADH-UHFFFAOYSA-N 437.971 4.490 0 50 IIAA O=C1CC[C@H](N2CCN(C/C=C/c3ccccc3)CC2)CCN1Cc1ccc(F)c(F)c1 22909992 VWCBEGCICRZIAB-ILHLOOHCSA-N 439.550 4.177 0 50 IIAA CC(=O)N1CCCc2cc(NC(=O)c3cc(-c4ccccc4)nc4c3c(C)nn4C)ccc21 109864213 XQTWRDMXQBBHQQ-UHFFFAOYSA-N 439.519 4.495 0 50 IIAA COC(=O)C[C@](C)(NC(=O)Nc1ccccc1N(C)Cc1ccccc1)c1ccncc1 170609709 VYAJXNROLIESJX-VWLOTQADSA-N 432.524 4.318 0 50 IIAA COc1ccccc1[C@@H](NC(=O)OC(C)(C)C)c1noc([C@@H](c2ccccc2)N(C)C)n1 225631361 SIYCBEFRTULGTL-WOJBJXKFSA-N 438.528 4.343 0 50 IIAA Cc1ccc(C(=O)[C@H](C)Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1 239309754 HVICCJPSRQZCRL-CRRYGCDQSA-N 427.500 4.203 0 50 IIAA COc1cc2cc(C(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)[nH]c2cc1OC 409413941 GOUTZQWACIUWLS-NVNZTLJMSA-N 435.568 4.220 0 50 IIAA biogenic CC(C)C(=O)N(C)Cc1ccc(C(=O)N[C@H](C)c2noc(-c3ccc(Cl)cc3)n2)cc1 430481062 FUJJDYRDKHLLSG-OAHLLOKOSA-N 440.931 4.495 0 50 IIAA CN1C(=O)CCN(C(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)c2ccccc21 737588637 IARQNOBAASDFHC-QHCPKHFHSA-N 426.472 4.154 0 50 IIAA CCOc1ccc2oc(-c3ccccc3)c(C(=O)N3C[C@H]4CNC[C@@]4(CCC(=O)O)C3)c2c1 1772700582 CYIUEMXHJIJLFT-DWXRJYCRSA-N 448.519 4.025 0 50 IIAA O=C(C[C@@H]1Sc2ccc(Cl)cc2NC1=O)Nc1ncc(C[C@H]2CCCOC2)s1 1875336958 LMGRUWIJJJLZCI-BZNIZROVSA-N 437.974 4.207 0 50 IIAA Cc1cc(Br)cc(C)c1S(=O)(=O)NC(=O)[C@@H](C)c1ccc(Cl)cc1 2325841652 CBMNNGAKUBWHHL-LBPRGKRZSA-N 430.751 4.328 0 50 IIAA O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1F 1112602 SAXVRCDYYFIAKH-UHFFFAOYSA-N 436.867 4.452 0 50 IIAA COc1ccc(N2C(=O)C[C@@H](SCC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)cc1 1225453 XZSDMVBTXYNMFO-MRXNPFEDSA-N 439.320 4.006 0 50 IIAA COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)c2ccc(C)cc2)cc1 2984670 BQVABRCXJRUSLU-IBGZPJMESA-N 438.549 4.076 0 50 IIAA COc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2C)c1 10316065 HWSYXTJXQVJBLH-UHFFFAOYSA-N 431.517 4.434 0 50 IIAA COc1ccc(CN(Cc2ccccc2)CC2CC2)cc1OC[C@H](O)CN(C)C(C)C 11760295 GDXJDGCOXRSMRM-XMMPIXPASA-N 426.601 4.187 0 50 IIAA Cc1ccc2c(c1)CN(CC(=O)N[C@H](C)c1c(C)nn(C)c1C)C[C@@H](c1ccsc1)O2 11840228 IVACZMZUGLULSF-ZHRRBRCNSA-N 438.597 4.220 0 50 IIAA Cc1cccn2cc(CN3CCN(C(=O)[C@H](c4ccccc4)C4CCCC4)CCC3=O)nc12 12151232 INGYSZIZFKBAIR-RUZDIDTESA-N 444.579 4.178 0 50 IIAA Cc1nn(-c2ccc(F)cc2)c(C)c1CN1CCC[C@@H](CNC(=O)c2cccs2)C1 14976099 OBJROZAXIRWESC-SFHVURJKSA-N 426.561 4.332 0 50 IIAA C[C@@H](Oc1ccc(C(C)(C)C)cc1)c1nnc(SCC(=O)Nc2nccs2)n1C 17097672 QKWMQLWXKIQGJR-CYBMUJFWSA-N 431.587 4.440 0 50 IIAA Brc1ccc(-c2cn3c4ccccc4n(CCN4CCOCC4)c3n2)cc1 20134566 IBGVCSCPDAIATE-UHFFFAOYSA-N 425.330 4.051 0 50 IIAA CCn1ccc(CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2cn(C(F)F)nc2C)n1 20614364 ZSOOTKFCZFZWGS-UHFFFAOYSA-N 437.516 4.322 0 50 IIAA Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)OC[C@@H]4CCCCN4C)c3n2)cc1 21789079 WHNDBNVHEBJKAL-INIZCTEOSA-N 432.446 4.365 0 50 IIAA O=C(O)c1cc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)ccc1N1CCSCC1 109855939 FWFOMXKWFJZCQT-UHFFFAOYSA-N 447.365 4.046 0 50 IIAA CCCCN1C(=O)[C@@H]2[C@@H](C(=O)c3cccs3)N3c4ccc(Cl)cc4C=C[C@H]3[C@@H]2C1=O 248211340 DHFHICQQFCQDAA-LEAZDLGRSA-N 440.952 4.270 0 50 IIAA O=C(c1ccc2[nH]cnc2c1)N1CCN(c2nc(-c3ccsc3)nc3ccccc23)CC1 301813609 HXZWTAHFMBBXCI-UHFFFAOYSA-N 440.532 4.197 0 50 IIAA CN(Cc1ccc(NC(=O)NC[C@](C)(O)c2ccc(F)cc2F)cc1)C(=O)OC(C)(C)C 1476621960 NYSZZFUXEYABLB-QHCPKHFHSA-N 449.498 4.361 0 50 IIAA COC(=O)c1c(-c2ccccc2)csc1NC(=O)Cc1ccc(N2CCOC2=O)cc1 2325700123 PPFSBRQYSMHVBX-UHFFFAOYSA-N 436.489 4.340 0 50 IIAA COC(=O)c1ccc(OCCCCn2sc3ccc(Br)cc3c2=O)cc1 2325867265 PQMXOXZYTZYJQO-UHFFFAOYSA-N 436.327 4.471 0 50 IIAA Cn1nc(C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)c(Cl)c1C(F)(F)F 2778972 CUTZLAHUDBRHLA-UHFFFAOYSA-N 439.699 4.470 0 50 IIAA O=C(CC[C@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1)NCc1ccccc1Cl 12031725 UFFMKMFPOOZQCM-MRXNPFEDSA-N 428.916 4.018 0 50 IIAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(C[C@@H]3CC=CCC3)CC2)N1Cc1ccccc1 14742422 IQKJXTGTKWGXSQ-JOCHJYFZSA-N 444.579 4.237 0 50 IIAA COc1ccc(CN(C)Cc2ccccc2)cc1OC[C@@H](O)CN(C)Cc1ccccc1 14975415 KOCUTNXTNZUUFN-VWLOTQADSA-N 434.580 4.199 0 50 IIAA O=C(N[C@@H](NCc1ccco1)C(Cl)(Cl)Cl)c1ccc(Br)cc1 19535212 AEGWESKYHJLOEM-CYBMUJFWSA-N 426.525 4.258 0 50 IIAA COC(=O)c1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2cccs2)N2NC=NC2=N3)cc1 25783934 KKZSZBBAUXEDID-YADHBBJMSA-N 442.500 4.339 0 50 IIAA CC(C)CNC(=O)c1cn(C2CCCC2)cc(C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c1=O 102453637 LDCJENSFYNKNAN-BCHFMIIMSA-N 441.616 4.390 0 50 IIAA COc1cc(OC)cc(C(=O)N[C@H]2CCCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)C2)c1 169753390 PCEYZHHNMKYRDY-SFHVURJKSA-N 440.931 4.146 0 50 IIAA C[C@@H]1CN(C(=O)[C@@H]2C[C@H]2c2ccccc2OC(F)(F)F)CCN1C(=O)OC(C)(C)C 170602352 FJMHVUCZMILWDE-VNQPRFMTSA-N 428.451 4.157 0 50 IIAA CN(C)c1cccc([C@H]2CC(c3cccc(Br)c3)=NN2C(=O)CCC(=O)O)c1 225849372 DBQLYQBOEYGVQJ-LJQANCHMSA-N 444.329 4.058 0 50 IIAA C[C@@H]1CCc2c(sc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)c2C(=O)NCc2ccco2)C1 239164768 MWEHTOCLEHOHPA-VNQPRFMTSA-N 444.553 4.225 0 50 IIAA CCCc1ccc(OC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c2)cc1 239310090 IBAQSEAFAKHGLJ-FMWSTDPOSA-N 427.500 4.416 0 50 IIAA N[C@@H]1CCO[C@@H](C2CCN(C(=O)c3cnc(-c4c(Cl)cccc4Cl)s3)CC2)C1 1775988857 MQODPTJQBJINIU-CZUORRHYSA-N 440.396 4.475 0 50 IIAA Cc1c(NC(=O)N2CC[C@@](O)(Cc3cccc(F)c3)C2)cccc1OCC(F)(F)F 1875254531 FALKFYBDRKQAAI-HXUWFJFHSA-N 426.410 4.287 0 50 IIAA COCCOCCOc1ccc(NCc2nccn2-c2ccccc2)cc1Br 1875327793 LLZYSPGJQBRIPO-UHFFFAOYSA-N 446.345 4.289 0 50 IIAA COc1cc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)cc(OC)c1OC 1115103 XVAGXSFZJUUPKV-UHFFFAOYSA-N 438.871 4.352 0 50 IIAA CCCOc1c(OC)cc(Cl)cc1[C@H]1NC(=O)NC(C)=C1C(=O)NCc1ccccc1 8828871 GMSHYOFMLZWGAI-HXUWFJFHSA-N 443.931 4.082 0 50 IIAA O=C(c1ccccc1)[C@H]1CCCN(C(=O)c2cc(COc3ccc(F)c(F)c3)on2)C1 11945247 SLHWUPDHRDNCFV-INIZCTEOSA-N 426.419 4.267 0 50 IIAA CS(=O)(=O)c1ccc(-c2ccc3c(c2)C[C@H](CNC(=O)c2cccc(Cl)c2)O3)cc1 14883182 DDHADGIUSGVUSO-HXUWFJFHSA-N 441.936 4.144 0 50 IIAA CCOC(=O)/C=C(\C)N1N=C2c3ccc(OC)cc3CC[C@@H]2[C@H]1c1cccc([N+](=O)[O-])c1 16134023 FXRKALUPBVTLJQ-MRVAOUDQSA-N 435.480 4.394 0 50 IIAA O=C(Nc1ccc(-c2cn3cccnc3n2)cc1)c1ccccc1I 16474768 KSCXPDAGPVNYCK-UHFFFAOYSA-N 440.244 4.253 0 50 IIAA COc1cccc(CN2CCN(Cc3nc(-c4ccccc4Cl)oc3C)CC2=O)c1 55343858 DYPUROCCXKRXGW-UHFFFAOYSA-N 425.916 4.156 0 50 IIAA CCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 137628921 NGTLWSVKRQPSLZ-RBZQAINGSA-N 428.488 4.445 0 50 IIAA COC(=O)c1nc(NC(=O)c2cc(-c3cccs3)nn2C)sc1Cc1ccccc1 170622215 MFEILGHGXZUKJK-UHFFFAOYSA-N 438.534 4.235 0 50 IIAA C[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)c2C(=O)NCc2ccco2)C1 239164767 MWEHTOCLEHOHPA-FVQBIDKESA-N 444.553 4.225 0 50 IIAA COCCn1ccc2c(OCC(=O)N[C@H](c3ccc(OC)c(OC)c3)C(C)C)cccc21 263587773 LBTFNYDTXMKDHV-VWLOTQADSA-N 440.540 4.197 0 50 IIAA Cc1cc(-c2ccnc(-n3ncc(C(=O)NCc4ccncc4)c3C3CC3)n2)c(C)s1 299767370 RDXORINWYKIXQM-UHFFFAOYSA-N 430.537 4.210 0 50 IIAA O=C(NC[C@H](NC(=O)c1ccncc1Cl)c1ccc(Cl)cc1)c1ccncc1Cl 442846608 WDOPSSMAKBJYJK-SFHVURJKSA-N 449.725 4.338 0 50 IIAA O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CCCN4c5ccccc5C[C@H]4C3)ccc21 810826205 WQSQAHUHADUTLO-OZXSUGGESA-N 438.527 4.418 0 50 IIAA C[C@H](O)CCN(Cc1nc(Nc2ccc(F)cc2)[nH]c(=N)n1)[C@@H](C)c1ccccc1Cl 1875334736 BKICMYXSIKMLKI-GJZGRUSLSA-N 444.942 4.154 0 50 IIAA c1cncc(COc2cccc(-c3nc([C@@H]4C[C@@H]5CC[C@H]4O5)n(C[C@H]4CCCO4)n3)c2)c1 1875348499 SVQPUCWVIVXTMT-WBADGQHESA-N 432.524 4.133 0 50 IIAA C[C@H](Cc1cncc2ccccc12)C(=O)N[C@@H](C(=O)O)c1csc(Br)c1 2325877403 QHWSHHOPGAJAPM-PIGZYNQJSA-N 433.327 4.180 0 50 IIAA O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1Oc1ccccc1 917392 XHOKLZASWGDNPO-UHFFFAOYSA-N 446.488 4.322 0 50 IIAA C[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1 1085858 AWOILOWDMAVSEW-GFCCVEGCSA-N 428.888 4.434 0 50 IIAA Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc(C(=O)O)c3)c2)cc1 6075786 NAVZOISWHCGSKA-UHFFFAOYSA-N 444.896 4.400 0 50 IIAA O=C(CC[C@@]1(Cc2ccc(Cl)cc2)CCC(=O)N1)N[C@@H](c1cccnc1)C(F)(F)F 11791033 WCPGRGAYIDGLOJ-PMACEKPBSA-N 439.865 4.126 0 50 IIAA CCC(CC)C(=O)N1CCC[C@@H](COc2cccc(CN(C)C3CCN(C)CC3)c2)C1 12191057 CYLJGSKDLIMKPK-JOCHJYFZSA-N 429.649 4.266 0 50 IIAA CN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(Cc1cccc(-c3ccco3)c1)CC2 14749788 DIIZZAQDCZLORD-UHFFFAOYSA-N 443.547 4.418 0 50 IIAA COc1ccc(C[C@@]2(CCC(=O)NCCc3cccc4ccccc34)CCC(=O)N2)c(F)c1 14879502 WIFGHPLNNDMGIE-HHHXNRCGSA-N 448.538 4.318 0 50 IIAA COc1ccc(CCn2c(C(O)(c3ccccc3)c3ccccc3)n[nH]c2=S)cc1OC 19646276 GYEYXDHJSXJBDH-UHFFFAOYSA-N 447.560 4.485 0 50 IIAA CSc1ccc(CN[C@@H]2C[C@@H](C(=O)NC(C)C)N(Cc3cccc(Cl)c3)C2)cc1 32580882 CLGODUHEYKXZCU-IRLDBZIGSA-N 432.033 4.319 0 50 IIAA CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(C(N)=O)cc2)C12CCCCC2 49549435 GOZKHMVJWJFJOC-JOCHJYFZSA-N 433.552 4.323 0 50 IIAA CCS(=O)(=O)NCc1ccc(C(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1 464214966 LHCGGAUSWOFROD-XMMPIXPASA-N 434.561 4.066 0 50 IIAA COc1ccc(-c2oc3c(c(C)cc4oc(=O)c(CC(=O)O)c(C)c43)c2CC(=O)O)cc1 1848443025 SFFVTCDQAMYDDI-UHFFFAOYSA-N 436.416 4.086 0 50 IIAA Cc1ccc(-c2cc(-c3nc(-c4cnc(N(C)C)cn4)no3)c3c(C)noc3n2)c(C)c1 2325746654 LQKIMCBDXRMYLX-UHFFFAOYSA-N 427.468 4.388 0 50 IIAA Cc1nc([C@@H]2CCCN(C)C2)sc1C(=O)N[C@@H](CN1CCCCC1)c1ccccc1 2325880057 SGQTUHOWICQFSZ-RTWAWAEBSA-N 426.630 4.218 0 50 IIAA CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1)c1ccccc1 678156 VIHKWTMYMIOHHP-UHFFFAOYSA-N 428.941 4.236 0 50 IIAA O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1)NC1CCCC1 1156623 YJSNSBCPRUUOPE-UHFFFAOYSA-N 441.380 4.243 0 50 IIAA CCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1 1772177 ZXBHBLZNAWSDHZ-UHFFFAOYSA-N 440.525 4.017 0 50 IIAA COc1ccc(Cl)cc1NC(=S)NCCCn1nc(C)c(Br)c1C 2851835 LLGCGMGROZHYMO-UHFFFAOYSA-N 431.787 4.301 0 50 IIAA Cc1onc(-c2ccccc2)c1C(=O)NCc1nnc(SCc2ccc(F)cc2)n1C 12034538 HFNRLSFKAINNMO-UHFFFAOYSA-N 437.500 4.140 0 50 IIAA COc1ccccc1CNC(=O)CC[C@@]1(Cc2ccc(OC)c3ccccc23)CCC(=O)N1 12161480 WQXDCJOENJYAQB-MHZLTWQESA-N 446.547 4.145 0 50 IIAA COC(=O)c1ccccc1C(=O)N1CCC[C@H](CCC(=O)NCc2ccccc2Cl)C1 12429623 JCMOSGSQIKDAEP-QGZVFWFLSA-N 442.943 4.075 0 50 IIAA CCCc1cc(C(=O)N2CCC[C@@](Cc3cccc(Cl)c3)(C(=O)OCC)C2)n(C)n1 12573682 ABAHLQFFFXVQLD-QHCPKHFHSA-N 431.964 4.054 0 50 IIAA CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(C/C(C)=C/c1ccco1)CC2 14532454 PVFABMNRDARGKT-XDJHFCHBSA-N 437.540 4.010 0 50 IIAA Cc1cc2c(c(-c3ccc4nc(C)ccc4c3)c1)O[C@@H](CNC(=O)c1cc3ncccn3n1)C2 15000481 QJWBTDRRJJOGOU-OAQYLSRUSA-N 449.514 4.295 0 50 IIAA Cc1ccc2occ(CN3CCC(O)(c4ccc(Br)cc4)CC3)c(=O)c2c1 23281966 DVYFRPRXKGJWHJ-UHFFFAOYSA-N 428.326 4.348 0 50 IIAA Cc1ccc(Cl)cc1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 102642993 KILRLDGJRMFIAY-RGBOINFLSA-N 436.939 4.229 0 50 IIAA COc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)CN1CCN(c2ccccc2F)CC1 169681424 OUGCMQAAKXEPBQ-GOSISDBHSA-N 425.548 4.275 0 50 IIAA CCOc1cc(S(=O)(=O)N2CCN(c3ccc(C)c(Cl)c3)CC2)ccc1Cl 170623978 CYUFJKWNVWUBES-UHFFFAOYSA-N 429.369 4.211 0 50 IIAA COc1ccc([C@@H](CC(=O)NCCc2c[nH]c3ccccc23)c2c(O)cc(C)oc2=O)cc1 253470855 HCLXYHHMAMKMFJ-OAQYLSRUSA-N 446.503 4.025 0 50 IIAA CC1=C[C@]23C(=O)[C@H](C=C4COC(C)(C)O[C@@H]4[C@]24OC(C)(C)O[C@@H]14)[C@@H]1[C@H](C[C@H]3C)C1(C)C 888084616 JOKBBQPBIIZMJV-UIAPIUHPSA-N 428.569 4.412 0 50 IIAA O=C(NC[C@H](CO)Cc1cccc(F)c1)c1ccccc1-c1ccc(Cn2ccnc2)cc1 1875265148 RPCIQZMZHSHVCP-JOCHJYFZSA-N 443.522 4.319 0 50 IIAA COC[C@@](C)(O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1C)CCCC3 1875315530 YMHQKXDFOHTZEA-HSZRJFAPSA-N 444.622 4.432 0 50 IIAA Cc1ccc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1C 914993 MPVODKSJVLQQNI-UHFFFAOYSA-N 443.525 4.035 0 50 IIAA COc1ccc(-n2cccc2/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1 1008246 SMUCBSIIVRIZHT-STZFKDTASA-N 447.516 4.469 0 50 IIAA CCOC(=O)C1=CN(CCc2ccc(F)cc2)C=C(C(=O)OCC)C1c1cccs1 1067181 YHMUKNUJSWOODE-UHFFFAOYSA-N 429.513 4.423 0 50 IIAA C[C@H](Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1cccc2ccccc12 1420929 YBLPXIRANUMILF-KRWDZBQOSA-N 444.560 4.341 0 50 IIAA CCOc1ccccc1N(CC(=O)NC1CCCCCC1)S(=O)(=O)c1ccc(C)cc1 9225803 ZBTLXHXOFPJHAE-UHFFFAOYSA-N 444.597 4.428 0 50 IIAA O=C(NCCC(c1ccccc1)c1ccccc1)[C@@H]1CCC(=O)N(CCc2ccccn2)C1 11937461 HAFZRFLOKBKDGV-XMMPIXPASA-N 441.575 4.201 0 50 IIAA CC(C)(C)c1ccc([C@@H](CNC(=O)c2cc(-c3ccccc3)on2)N2CCOCC2)cc1 15859647 UXXYXCKNCGEFCU-HSZRJFAPSA-N 433.552 4.442 0 50 IIAA O=C(c1nc2sccn2c1CN1CCC[C@H](c2nc3ccccc3o2)C1)N1CCCC1 20776020 NOUSONOWJGVTFI-INIZCTEOSA-N 435.553 4.153 0 50 IIAA CC(C)(C)OC(=O)N1Cc2ccc(CNC(=O)CCCc3nc(C(C)(C)C)no3)cc2C1 170602550 CDAXFZDAIHMNIM-UHFFFAOYSA-N 442.560 4.257 0 50 IIAA CCN(CCNC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1)CC(F)(F)F 170605839 KQWYVHWXYGWARH-UHFFFAOYSA-N 433.883 4.268 0 50 IIAA Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 239173911 OXBCHTXREAWVPR-RPLLJCPNSA-N 434.323 4.316 0 50 IIAA Cc1sc(=O)n(CC(=O)Nc2ccnc3c(Cl)cc(Br)cc23)c1C 241701739 QKVIFYXHOBYTFX-UHFFFAOYSA-N 426.723 4.129 0 50 IIAA CC(C)Cn1ccc2c(NC(=O)CC[C@H]3N=C(O)N(CCc4ccccc4)C3=O)cccc21 252518195 AHGTYOZEFPEMFG-JOCHJYFZSA-N 446.551 4.384 0 50 IIAA CCN(CC)[C@@H]1CCN(C(=O)c2ccsc2NC(=O)c2ccc3c(c2)CCCC3)C1 437192248 XBMIAFXFUIUVBE-HXUWFJFHSA-N 425.598 4.436 0 50 IIAA CC(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CC[C@H](c2ccccc2F)C1 482889511 UPFYEDBOCXNLFD-RGZWJVDOSA-N 435.543 4.443 0 50 IIAA Cc1ccccc1C(=O)N1CCC(C(=O)N(C)CCCOc2cccc(Cl)c2)CC1 952971504 DZHPVGBZBMUULI-UHFFFAOYSA-N 428.960 4.428 0 50 IIAA Cc1ccc(F)c(-c2cc(NC(=O)Nc3cccc(N4C(=O)NC(C)(C)C4=O)c3)n[nH]2)c1 1476519900 SATZFKQTRFHNHA-UHFFFAOYSA-N 436.447 4.003 0 50 IIAA O=C(Cc1cccc(OCC(F)(F)F)c1)N=c1ccn(-c2ccccc2C(F)(F)F)[nH]1 1875318269 MHTPLYWHKFXODD-UHFFFAOYSA-N 443.347 4.435 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2cccc(Cl)c2C)cc1 656495 RZWLNHAXRBIWIR-UHFFFAOYSA-N 429.929 4.186 0 50 IIAA CCOC(=O)c1c(NS(=O)(=O)c2ccc(Br)cc2)sc(C)c1CC 668515 WJJYAHZGSVCJJM-UHFFFAOYSA-N 432.361 4.359 0 50 IIAA COc1ccc(-c2cc(C(=O)Nc3ccccc3C(N)=O)c3ccccc3n2)cc1OC 996220 DRMRRGNMOZOJOI-UHFFFAOYSA-N 427.460 4.270 0 50 IIAA Cc1ccc(CNC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 1012548 PTGCQPPNQOHNKE-UHFFFAOYSA-N 442.968 4.156 0 50 IIAA O=C(COc1ccccc1)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 1066799 NLYYFPYJJKXKMY-UHFFFAOYSA-N 449.938 4.320 0 50 IIAA CCC[C@@H](C)NC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O 4808096 WFAKLXFZZOEBIM-OQOKOFKUSA-N 432.630 4.225 0 50 IIAA Cc1ccc([C@@H]2Nc3ccccc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)o1 8587516 MNOOVRNGPIWJDI-NRFANRHFSA-N 438.487 4.111 0 50 IIAA in-vitro Cc1cccc(Nc2ccc(N3CCN(C(=O)Nc4ccc(F)c(Cl)c4)CC3)nn2)n1 11697256 OBPYIOSRBPTVEY-UHFFFAOYSA-N 441.898 4.070 0 50 IIAA COc1ccc(CNC(=O)CC[C@H]2CCCN(C(=O)c3cccc(Cl)c3)C2)c(OC)c1 12089903 NWLKBFCPZYJYKL-QGZVFWFLSA-N 444.959 4.306 0 50 IIAA COc1ccccc1CN1C[C@@H]2C[C@@H](c3ccccc3OC(F)F)N3CCC[C@@]23C1=O 12459828 YRCQLRQDBXPISL-KDLAUNOPSA-N 428.479 4.235 0 50 IIAA COc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3c(F)cccc3F)C2)c(OC)c1 12583450 SGAFDFDDHBTXMP-QGZVFWFLSA-N 432.511 4.291 0 50 IIAA COc1cccc(CCc2nnc(CCC(=O)NCc3ccccc3C(F)(F)F)o2)c1 12593310 DBBJMAKZKFLKHH-UHFFFAOYSA-N 433.430 4.131 0 50 IIAA CCOC(=O)c1ccc(NC(=O)COc2ccc(CNC3CCCCC3)cc2OC)cc1 13153170 GOKKDJRZUCAPLS-UHFFFAOYSA-N 440.540 4.312 0 50 IIAA COc1cc(C)c(CN2CCC3(CC2)C(=O)N(C(C)C)C(=O)N3CCC(C)C)cc1C 14747145 CQTJUJOTESAZIA-UHFFFAOYSA-N 429.605 4.365 0 50 IIAA COc1ccc([C@H]2c3c(n[nH]c3-c3ccccc3O)C(=O)N2Cc2ccco2)cc1OC 15952677 BLFNRIXYRKQHJE-QHCPKHFHSA-N 431.448 4.138 0 50 IIAA Cc1ccc(NC(=O)C(=O)[C@@H](C(=O)c2ccccc2)[C@H]2OC(=O)c3ccccc32)cc1C 100742165 ZWEYTXMYQKBVKO-QPPBQGQZSA-N 427.456 4.222 0 50 IIAA CN(CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F)[C@H]1CCCc2ccccc21 240333267 FCODSWXMOYDNTN-AZUAARDMSA-N 431.458 4.302 0 50 IIAA Cc1nc(-c2ccc(NCc3ccc(N(C)C(=O)c4ccncc4)cc3)nc2)nc(O)c1C 301406396 UZJRKDSRKYQIPW-UHFFFAOYSA-N 440.507 4.145 0 50 IIAA O=C(Nc1cccc(C(=O)N2CCC[C@@H](O)C2)c1)c1ccc2nc(-c3ccccc3)oc2c1 476586906 GGQVHAITNCSVAM-OAQYLSRUSA-N 441.487 4.344 0 50 IIAA COc1ccc2[nH]cc(CCNC(=O)CC3(c4oc(C)cc(=O)c4O)CCCCC3)c2c1 1857526573 MOYHDPFQQSMJAL-UHFFFAOYSA-N 438.524 4.095 0 50 IIAA C[C@@H](CCc1ccccc1)NC(=O)c1ccc(NC(=O)[C@@H]2COc3ccccc3O2)cc1 781875 YTMGFGDNIFDFJG-UUOWRZLLSA-N 430.504 4.216 0 50 IIAA O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)Nc1ccccc1F 1065591 PREZWWAGIBOLNS-UHFFFAOYSA-N 440.924 4.108 0 50 IIAA COc1cc(Cl)c(S(=O)(=O)N2CCN(c3ccc(C)cc3C)CC2)cc1Cl 1111384 DUESTPDPNPCPES-UHFFFAOYSA-N 429.369 4.130 0 50 IIAA CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc1 1119556 UZGJKNXJEWEBTB-QWHCGFSZSA-N 445.368 4.476 0 50 IIAA C[C@H](Oc1ccccc1)c1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C 1131784 IINKJNZONOYPLP-ZDUSSCGKSA-N 425.539 4.296 0 50 IIAA CCOC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OC 1179169 GLRICHPZUCZTIP-ODLFYWEKSA-N 445.468 4.013 0 50 IIAA CCOC(=O)c1ccc(NC(=O)CCSc2nc(N)c3c(C)c(C)sc3n2)cc1 2245849 IBZQSBUBEKSOBC-UHFFFAOYSA-N 430.555 4.188 0 50 IIAA COc1ccc(Cl)cc1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 2979961 ROVIKIYQYSQWNX-UHFFFAOYSA-N 437.732 4.060 0 50 IIAA C[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)N1c2ccccc2Sc2ccccc21 5225538 LIYSTZCIWVOZKZ-MRXNPFEDSA-N 432.501 4.178 0 50 IIAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(I)cn1 6427553 FUGROFZHIGWNNT-QMMMGPOBSA-N 437.064 4.399 0 50 IIAA CN1CCC[C@H](CN(CCc2ccccc2)C(=O)CCc2nc(-c3ccccc3)no2)C1 12057059 GOMMEZFAVPNSPB-QFIPXVFZSA-N 432.568 4.082 0 50 IIAA Cn1ccnc1[C@H]1CCCCN1C(=O)CCN1Cc2ccccc2O[C@H](c2ccccc2)C1 12246620 YODDBIWSIATSSP-NOZRDPDXSA-N 444.579 4.500 0 50 IIAA COC(=O)c1c(NC(C)=O)c2cc(NC(C)C)cnc2n1CCc1c[nH]c2ccccc12 14733047 ANEPBMUPLHYSKO-UHFFFAOYSA-N 433.512 4.326 0 50 IIAA COc1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C[C@H]4CCCO4)c3n2)cc1 20603773 SCRIAAMWRPTJOA-CYBMUJFWSA-N 437.443 4.327 0 50 IIAA Cc1c(CN2CCC[C@@H](C(=O)c3cccc(OC(C)C)c3)C2)c(=O)n(-c2ccccc2)n1C 23339363 XDZZASQZPMEHDP-JOCHJYFZSA-N 447.579 4.367 0 50 IIAA COc1ccccc1N1CCN([C@@H]2CCCN(C(=O)c3cccc4c(C)c(C)[nH]c34)C2)CC1 67755061 UXMYALODCWAEFN-OAQYLSRUSA-N 446.595 4.220 0 50 IIAA O=S(=O)(c1ccccc1)N1[C@@H]2C[C@@]3(Br)CCCC[C@]3(Br)C[C@H]21 101137578 MIGWAFCPMFOFGW-WCVJEAGWSA-N 449.208 4.063 0 50 IIAA Cc1cc(Br)ccc1NC(=O)c1nnn2c1CO[C@@H](c1ccc(F)cc1)C2 263616183 HMXKWVABMGEBLX-QGZVFWFLSA-N 431.265 4.012 0 50 IIAA O=C([C@@H]1CN(C(=O)c2ccc(C(F)(F)F)c(F)c2)c2ccccc2O1)N1CCCCC1 439131782 FRWPONLCOTYEQY-IBGZPJMESA-N 436.405 4.265 0 50 IIAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cn(-c2ccccc2)nc1-c1cccs1 638278 WSOTTZGZGAVSJU-UHFFFAOYSA-N 449.532 4.182 0 50 IIAA COC(=O)Cc1c(C)c2ccc(OCc3cc4c(cc3Cl)OCO4)c(C)c2oc1=O 1131467 ZYFGLKNBKFXSHI-UHFFFAOYSA-N 430.840 4.086 0 50 IIAA biogenic Cc1n[nH]c(C)c1CCC(=O)NCc1nc(-c2cccc(NC(=O)CC(C)C)c2)oc1C 11787983 ROCZAZIIAHMFDS-UHFFFAOYSA-N 437.544 4.224 0 50 IIAA Cc1cccnc1C[C@@H](C)NC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 11843844 HIGLNQAHUCCQIM-OAQYLSRUSA-N 444.579 4.189 0 50 IIAA COc1cccc(CN2CCN(C(=O)c3ccc4c(c3)c3ccccc3n4C)CCC2=O)c1 12248030 RXEUNLLIEUXCGK-UHFFFAOYSA-N 441.531 4.215 0 50 IIAA COc1ccc(CN2CCC[C@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)cc1 12465077 MJPRLFSUKLTXAY-LJQANCHMSA-N 426.557 4.021 0 50 IIAA C[C@H](c1ccncn1)N(C)Cc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn12 55052689 HGCFZFWCUHTDNS-QGZVFWFLSA-N 440.979 4.377 0 50 IIAA Cc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC=C[C@@H](C)[C@H]4C3=O)c2)cc1C 101889586 PGINAICVSKRJIB-FQQGMQMYSA-N 431.488 4.045 0 50 IIAA CCOc1cc(N2CCN(C(C)C)CC2)ccc1NC(=O)CCc1cccc(F)c1F 170606064 XOTMIFXKXTXHPC-UHFFFAOYSA-N 431.527 4.465 0 50 IIAA CCOc1ccc(C(=O)CCC(=O)NC[C@]2(Cc3ccc(F)cc3)CCC[C@H]2O)cc1 225446265 ONMPCHDUWBZHSP-ILBGXUMGSA-N 427.516 4.077 0 50 IIAA CC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=C(C)c3cc(C)ccc3N1[C@H]2C(=O)c1cccs1 245256511 QFBQOHYYDQZFSX-SKXBBRSYSA-N 434.561 4.313 0 50 IIAA CCOCCN1CCN(C[C@@H](C)C(=O)c2ccccc2NC(=O)OC(C)(C)C)C[C@H]1CC 252550215 SHTSUYDYNQWHCN-WOJBJXKFSA-N 447.620 4.285 0 50 IIAA CC[C@H]1CN(c2cc(C(=O)NCCc3ccc4occc4c3)c(Cl)cn2)CCCO1 1875361362 XQDZOMCKEVSJSG-SFHVURJKSA-N 427.932 4.459 0 50 IIAA COc1cc(C(=O)N=[S@@](C)(=O)C2CCN(C(=O)[C@@H](C)C(C)(C)C)CC2)ccc1Cl 2332238763 KMSGGOOBJDEONF-ONSXPEOJSA-N 443.009 4.260 0 50 IIAA COc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)cc1OC 1057870 JBUZMYMUGINMCX-UHFFFAOYSA-N 440.521 4.374 0 50 IIAA CCN1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3C(=O)O)o2)N(CC)C1=S 1123222 LINIEDMBRMSODZ-XNTDXEJSSA-N 449.326 4.217 0 50 IIAA Cc1c(C(=O)N2CCC3(C=Cc4ccccc43)CC2)sc2ncnc(N[C@@H]3CCOC3)c12 12159321 XONRAYIADUOOIW-GOSISDBHSA-N 446.576 4.401 0 50 IIAA Cc1ccccc1C[C@H](C1CCN(C(=O)C2=CCCCC2)CC1)N(C)C(=O)Cn1cccn1 12164953 NSPSGWOFLVKIGS-RUZDIDTESA-N 448.611 4.000 0 50 IIAA COCCN(CC1CCN(Cc2ccccc2F)CC1)C(=O)c1cc2ccccc2n1C 12448720 CWELKWSJYPPZIH-UHFFFAOYSA-N 437.559 4.318 0 50 IIAA CC1(C)[C@H]2CC=C(CN3CCC(n4nccc4NC(=O)c4ccc5c(c4)OCO5)CC3)[C@@H]1C2 12481498 GLCIADYKKFRAQP-FPOVZHCZSA-N 448.567 4.493 0 50 IIAA O=C(NCCc1ccc(C(F)(F)F)cc1)[C@@H]1CCC(=O)N(CCCc2ccccc2)C1 12594276 JUHWAQQRXYFDFE-HXUWFJFHSA-N 432.486 4.236 0 50 IIAA COc1ccc(CN2CCN(C(=O)c3ccc4c(c3)c3ccccc3n4C)CCC2=O)cc1 12726775 MAZKLDKOKHTHER-UHFFFAOYSA-N 441.531 4.215 0 50 IIAA COc1cc(Cl)ccc1OCc1cc(C(=O)N2CCN(C3CCCCC3)CC2)no1 12756858 JFOPDDVTKBFGIU-UHFFFAOYSA-N 433.936 4.006 0 50 IIAA Cc1cc(C)nc(CCNCc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)n1 14971908 XFBCZONWUQABEN-UHFFFAOYSA-N 427.508 4.007 0 50 IIAA Cc1ccc(-c2ccc(=O)n(CC(=O)Nc3cccc(C)c3C)n2)cc1NC(=O)C(C)C 16649452 IDSAPGWLOSDDJD-UHFFFAOYSA-N 432.524 4.069 0 50 IIAA COc1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)cc1OCc1ccccc1 19790243 FROOWZDMAOHVDG-UHFFFAOYSA-N 434.511 4.371 0 50 IIAA COc1cc(OC)c(NC(=O)[C@@H](C)n2nc(-c3ccc(C)cc3)ccc2=O)cc1Cl 20095727 RDCSCVHIXIEMBB-CQSZACIVSA-N 427.888 4.089 0 50 IIAA O=C(c1ccccc1)c1ccc(OCCOCCN2CCN(Cc3ccccc3)CC2)cc1 22921240 ZSTJHRUCJAHTDK-UHFFFAOYSA-N 444.575 4.131 0 50 IIAA COCc1nn2c(ncc3c(=O)n(CCc4cccs4)ccc32)c1-c1ccc(F)cc1 40397214 XFFCZHMSCFVHOA-UHFFFAOYSA-N 434.496 4.301 0 50 IIAA COc1ccc(-c2noc(CC3CCN(C(=O)CCc4cccc(OC)c4)CC3)n2)cc1 169754668 JFOMFGWQXSUMQI-UHFFFAOYSA-N 435.524 4.168 0 50 IIAA Cc1ccccc1S(=O)(=O)N1N=C(c2ccccc2)C[C@H]1c1ccc2nccnc2c1 241326099 LZGKMXZREOJRAX-QHCPKHFHSA-N 428.517 4.478 0 50 IIAA 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 257469378 KYELXPJVGNZIGC-LVQULDDBSA-N 427.629 4.261 0 50 IIAA biogenic Cn1ccnc1[C@@H]1CCCN(C(=O)c2ccc(Oc3cccc(Br)c3)nc2)C1 444661726 AWMMVNAURKXNIX-MRXNPFEDSA-N 441.329 4.390 0 50 IIAA C[C@@H](C[C@H](O)c1ccc(F)cc1)NC(=O)NCCC(=O)Nc1cc(Cl)cc(Cl)c1 1312779428 HVCONSGRLZLURB-SGTLLEGYSA-N 442.318 4.273 0 50 IIAA Cc1ccc(C[C@H](NC(=O)c2cc(N3CCNC3=O)ccc2Cl)c2cccnc2)cc1 1875260553 LQUDBMYQOTVTLO-QFIPXVFZSA-N 434.927 4.287 0 50 IIAA Cc1sc(NC(=O)COc2ccc3ccccc3c2Br)c(C(N)=O)c1C 674012 RCKXNOCLBIYEAN-UHFFFAOYSA-N 433.327 4.397 0 50 IIAA CSc1nnc2c(n1)O[C@@H](c1ccc(C)o1)N(C(C)=O)c1ccc(Br)cc1-2 1159553 RYELABPSDJUQJC-KRWDZBQOSA-N 447.314 4.369 0 50 IIAA COc1cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)c(Br)cc1O 1166976 XWPGDCXWHNQMQH-IUXPMGMMSA-N 448.294 4.083 0 50 IIAA CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1cc(OC)cc(OC)c1 2866333 HMTZWHLQKMXZFC-UHFFFAOYSA-N 426.542 4.330 0 50 IIAA CCOC(=O)[C@@H]1CCCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)C1 4195628 VTYKWIRHZOHICQ-MRXNPFEDSA-N 442.466 4.058 0 50 IIAA C[C@H](Sc1nc2c(c(=O)[nH]1)CCCC2)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 8587359 BUOBCPOGQNZAKC-VIFPVBQESA-N 431.867 4.440 0 50 IIAA O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O 13957525 BOTKWZAJHYIGES-UHFFFAOYSA-N 426.856 4.219 0 50 IIAA COC(=O)c1cccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)c2ccoc2C)O3)c1 14994728 SVJNCVVTTJOMPE-SFHVURJKSA-N 425.868 4.429 0 50 IIAA Cc1sc(NC(=O)CCCC(=O)O)c(C(=O)NCc2ccco2)c1-c1ccccc1 17094862 UIMMQCTYKGOQFQ-UHFFFAOYSA-N 426.494 4.440 0 50 IIAA C[C@@H]1CCc2c(sc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)c2C(=O)NC2CCCC2)C1 17098105 SOLLDPBTSPAZCM-KBMXLJTQSA-N 432.586 4.375 0 50 IIAA CCc1nc(-c2ccc(C(=O)N3CCC4(CCN(Cc5ccccc5)C4)CC3)cc2)n[nH]1 477054851 HAMQLLIDBIMIPW-UHFFFAOYSA-N 429.568 4.162 0 50 IIAA Cc1c(Cl)cccc1NC(=O)C[C@H]1Cc2c(O)nc(SCCC(C)C)nc2NC1=O 1848442686 FPUCPTNSJYVUOX-CYBMUJFWSA-N 448.976 4.422 0 50 IIAA COc1ccc(-c2cc(NC(=O)c3cccc(F)c3I)ncn2)cc1 1875356182 ILKBFVQWCKOSDP-UHFFFAOYSA-N 449.223 4.148 0 50 IIAA CC1CCN(c2ccc(NC(=O)N3CCC[C@@H](Cc4nnc5ccccn45)C3)cc2)CC1 2325738262 XJHOSQXNVYNAID-FQEVSTJZSA-N 432.572 4.452 0 50 IIAA CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccs2)cc1 676968 LOJWGBNLNKSHOY-UHFFFAOYSA-N 445.591 4.090 0 50 IIAA aggregator COc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2c(OC)ccc3ccccc23)cc1 1208761 BRIVLOCFSQJQDU-QFIPXVFZSA-N 433.533 4.289 0 50 IIAA COc1ccc(Br)cc1S(=O)(=O)Oc1ccc(Cl)c2cccnc12 2349548 GWKNQGKEUVSZFO-UHFFFAOYSA-N 428.691 4.427 0 50 IIAA CCCOc1ccc([C@@H]2C(C(=O)OC)=C(C)N=C3S[C@@H](CC)C(=O)N32)cc1OCC 2502907 PSEBPVGPRWOXPN-PKOBYXMFSA-N 432.542 4.086 0 50 IIAA Cc1ccc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2F)c1 3031181 BEHSIEWGZNUIMU-UHFFFAOYSA-N 438.524 4.442 0 50 IIAA CN1CCN(c2ccccc2NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)CC1 9236263 RSMGQILAHRAPBK-UHFFFAOYSA-N 439.515 4.464 0 50 IIAA CCOC(=O)[C@]1(Cc2cccc(OC)c2)CCCN(C(=O)c2cc3sccc3[nH]2)C1 11715182 DHXQQJSJLKTONZ-QHCPKHFHSA-N 426.538 4.266 0 50 IIAA COc1ccc(CN2CCC([C@]3(C)NC(=O)N(Cc4ccsc4)C3=O)CC2)c(C)c1C 11814181 WBJMNMSLMXYBHL-DEOSSOPVSA-N 441.597 4.096 0 50 IIAA CC[C@@H](C)CN1CCC(O)(c2ccc3oc(C(=O)N(C)Cc4cscn4)cc3c2)CC1 11967185 REZVHIJRVTYGSX-QGZVFWFLSA-N 441.597 4.491 0 50 IIAA COc1ccccc1CN1CCC(n2nccc2NC(=O)Nc2ccccc2OC)CC1 12302331 LQLHFIVWKJJFPV-UHFFFAOYSA-N 435.528 4.381 0 50 IIAA CCOc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(Cl)cc2)cc1OC 16425007 CVAZYFAEWMVMFC-LJQANCHMSA-N 431.945 4.179 0 50 IIAA CC(C)OCCCn1cnc2sc3c(c2c1=O)CC[C@H](NCCc1cccc(F)c1)C3 19222573 GJVFNLIKJYMFLH-IBGZPJMESA-N 443.588 4.102 0 50 IIAA CN(C)CCN(C(=O)CN1C(=O)CSc2ccccc21)c1cccc(Cl)c1Cl 170610485 TUEFAKLTCJTOSB-UHFFFAOYSA-N 438.380 4.027 0 50 IIAA COCC1(C(=O)Nc2cc(Cl)c(N)c(Cl)c2)CCN(C(=O)OC(C)(C)C)CC1 225416861 SEQGIGGIIVQOOY-UHFFFAOYSA-N 432.348 4.178 0 50 IIAA COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 252517325 FTQVBKGOZCWNKB-QOYKTQIJSA-N 438.406 4.443 0 50 IIAA CC(C)c1ccc(N2C(=O)N[C@@H](CC(=O)N[C@@H](c3nc4ccccc4[nH]3)C(C)C)C2=O)cc1 409413845 FIOWCHQAWRRAOQ-RBBKRZOGSA-N 447.539 4.015 0 50 IIAA Cc1ccc(-n2[nH]c(C(=O)N(Cc3ccccc3)C[C@H](O)c3cccc(C)c3)cc2=O)cc1 769325467 FXPYGCOCFZRRPK-VWLOTQADSA-N 441.531 4.158 0 50 IIAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@H]2C(=O)N2CCOCC2)cc1F 1775973900 JNLZDULSQJBZQZ-VQTJNVASSA-N 435.499 4.039 0 50 IIAA O=C(c1c[nH]c2ccccc12)N1CCC[C@H](C(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)C1 1875254006 CXAZWCGCKVLOOM-INIZCTEOSA-N 444.510 4.225 0 50 IIAA COc1ccc([C@H]2[C@H](C(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3C(=O)N2C)cc1 3657731 SMHZNGWQWIMYKF-RPWUZVMVSA-N 444.487 4.016 0 50 IIAA CC(C)n1cc(C(=O)N(CC2CCN(Cc3ccccc3F)CC2)C[C@H]2CCCO2)cn1 11814672 YVGBYHVRIHXHGI-HSZRJFAPSA-N 442.579 4.137 0 50 IIAA Cc1c(C(=O)NC[C@H]2OCCc3ccccc32)sc2ncnc(NCc3ccccn3)c12 12190969 XDCGUQSQRNFYOG-LJQANCHMSA-N 445.548 4.051 0 50 IIAA Cc1cccc(C(=O)N(CC2CCN(Cc3ccccc3F)CC2)C[C@@H]2CCCO2)n1 12584468 KTFDRRVXGGXCSB-QFIPXVFZSA-N 425.548 4.063 0 50 IIAA CCn1nc(C)cc1C(=O)N(CC1CCN(Cc2ccccc2C)CC1)C[C@H]1CCCO1 12762413 MXTADUSKXFMUFR-XMMPIXPASA-N 438.616 4.053 0 50 IIAA O=C(CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)NC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 215885344 AWZCVPWQPCKCBS-QIEUJHAVSA-N 446.591 4.011 0 50 IIAA Cn1cc([C@@H](C(=O)O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c2cc(C(=O)O)ccc21 227175564 RRBVUHXIOGVLOB-VFNWGFHPSA-N 449.532 4.492 0 50 IIAA CC(C)[C@H](CCNC(=O)C[C@H]1NC(=O)c2ccccc2N=C1O)c1ccc(Cl)cc1 252539701 OKDLONHGQVOZQL-FXAWDEMLSA-N 427.932 4.376 0 50 IIAA O=C(C[C@@H]1CCN(Cc2ccccc2)C1)NC[C@](O)(c1ccc(Cl)cc1)C(F)(F)F 1875264170 JRWZGXDSNUMQSU-UWJYYQICSA-N 440.893 4.118 0 50 IIAA Cc1ccc(-n2nc(C(=O)N3CC[C@]4(C)[C@H](C3)C4(F)F)c3ccccc3c2=O)cc1Cl 2325722336 KNMGDLKKDZLQDA-PGRDOPGGSA-N 443.881 4.465 0 50 IIAA COc1ccc(Br)c([C@@H](C(N)=O)N(C)Cc2ccc(SC(F)F)cc2)c1 2325824002 LHTSEMNGXQHQFS-INIZCTEOSA-N 445.329 4.431 0 50 IIAA Cc1cccc(COc2ccc(S(=O)(=O)NC(=O)c3oc(CC(C)C)nc3C)cc2)c1 2325853359 MUNFBGZHAZYWIE-UHFFFAOYSA-N 442.537 4.188 0 50 IIAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4cc(C)n(C)n4)cc3n2)cc1C 1054494 RSZBYHHLDSZNOK-UHFFFAOYSA-N 442.445 4.004 0 50 IIAA Cc1cc(C)c(S(=O)(=O)NCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(C)c1 1141361 LYGOGGXTSBSLAB-UHFFFAOYSA-N 434.867 4.201 0 50 IIAA Cc1c(F)cccc1NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1C 1142512 CVLAQAGJZORWDG-UHFFFAOYSA-N 435.322 4.423 0 50 IIAA COC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OC)C1c1ccc(OC)c(Cl)c1 2868577 MXXURNKFQIMJQD-UHFFFAOYSA-N 427.884 4.062 0 50 IIAA COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)c2ccc(C)cc2)cc1 2984672 BQVABRCXJRUSLU-LJQANCHMSA-N 438.549 4.076 0 50 IIAA CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccc(C)o2)CCO3)C1 11911161 LDXQQYKCLFPFHV-QFIPXVFZSA-N 439.600 4.063 0 50 IIAA CCOC(=O)[C@@]1(Cc2ccccc2F)CCCN(C(=O)c2ccc(-n3ccnc3)cc2)C1 11936582 VZXIFHAWRQZKBT-RUZDIDTESA-N 435.499 4.040 0 50 IIAA CCOC(=O)c1cnn(-c2ccc3c(c2)OCCO3)c1CN[C@@H](CC)c1cccs1 12281148 OMJHJGVTTDYIDH-KRWDZBQOSA-N 427.526 4.123 0 50 IIAA Cc1c(CN2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3cccs3)CC2)cnn1C 14888442 BQFHZMVYOPEGFQ-HSZRJFAPSA-N 436.625 4.386 0 50 IIAA Cc1c(C(=O)NCCc2ccccc2Cl)sc2ncnc(NC[C@H]3CCCO3)c12 14962991 VBDWGOUCSKHWIJ-OAHLLOKOSA-N 430.961 4.217 0 50 IIAA Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NCc2ccccc2)C4)cs1 14978423 BRBFIFPSOVWCOA-YOEHRIQHSA-N 436.606 4.479 0 50 IIAA Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Br)o2)cc1 16400639 KMAVHSTVFSECMM-UHFFFAOYSA-N 435.299 4.404 0 50 IIAA CCCn1c(SCC(=O)Nc2nc3ccc(OC)cc3s2)nnc1-c1ccncc1 21329469 JIUFLMSAFMXEEC-UHFFFAOYSA-N 440.554 4.099 0 50 IIAA O[C@H]1CCCN(CCCNCc2cn(-c3ccc(F)cc3)nc2-c2ccccc2Cl)C1 55089280 TYRZQXBRUCMRDZ-NRFANRHFSA-N 442.966 4.268 0 50 IIAA COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1 97743286 KHWAVBYANPTJJF-VSKRKVRLSA-N 434.879 4.400 0 50 IIAA CN(c1ccccc1)c1ccccc1C(=O)NC[C@H](c1cccc(F)c1)N1CCOCC1 109245346 ZESSYFNSVJVBCK-RUZDIDTESA-N 433.527 4.397 0 50 IIAA COc1ccc(CC(=O)N2CCC(Cc3nc(-c4ccccc4)no3)CC2)cc1Cl 169754759 OJXIAEMIXICBBA-UHFFFAOYSA-N 425.916 4.422 0 50 IIAA CCOC(COCCNC(=O)c1ccsc1NC(=O)c1ccc(C(C)C)cc1)OCC 170614321 ZLEDUXCBJIXLNR-UHFFFAOYSA-N 448.585 4.269 0 50 IIAA Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H](C(=O)O)[C@H]2C(=O)c2ccc(F)cc2)cc1 238900503 IYGRDGXDYIRQGZ-DAYGRLMNSA-N 429.494 4.074 0 50 IIAA CCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N[C@@H](C)[C@@H]3CCOC3)c2)cc1 241653386 PURPTRJYBCDXQZ-AZUAARDMSA-N 444.597 4.293 0 50 IIAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](OC(=O)CCN5CCOCC5)CC[C@@]43C)[C@H]1CCC2=O 252695302 YABJRYQKQLPLQE-ISKYWQPHSA-N 429.601 4.152 0 50 IIAA biogenic Cn1cc(CCNC(=O)Nc2ccc3nccnc3c2Br)c2ccc(F)cc21 491194629 ONJIJOLJJUYZTQ-UHFFFAOYSA-N 442.292 4.387 0 50 IIAA C=CC(=O)NCc1ccc(C(=O)Nc2cc(Br)ccc2N2CCCC2)cc1 764059833 UGSUNZJPDZXRCE-UHFFFAOYSA-N 428.330 4.104 0 50 IIAA CCn1c2ccccc2c2cc(CN3CC[C@H](N(C)CCc4ccccn4)[C@@H](O)C3)ccc21 1614339761 HWOFJVLQOJFWGW-NSOVKSMOSA-N 442.607 4.319 0 50 IIAA COc1ccccc1NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 683433 XZLUKVQGBFWQHN-UHFFFAOYSA-N 444.940 4.178 0 50 IIAA CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCC(=O)OC(C)(C)C)C(=O)O 2560727 FVUASVBQADLDRO-NRFANRHFSA-N 439.508 4.442 0 50 IIAA CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)c1ccc(Cl)cc1 8450217 HHADJSJCILAPTQ-FRIJYXMCSA-N 431.960 4.423 0 50 IIAA CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2cc(C(=O)OC(C)C)cc(C(=O)OC(C)C)c2)C1 8454450 ZZAGQSGKZPKVQD-VQTJNVASSA-N 445.512 4.203 0 50 IIAA Cc1c(C(=O)N2CCCC2)sc2ncnc(NCC3(c4ccccc4)CCOCC3)c12 12079432 GNQRUVIVGONAAZ-UHFFFAOYSA-N 436.581 4.396 0 50 IIAA O=C(NCCn1ccnc1)[C@@H]1CC12CCN(Cc1ccc(-c3ccccc3Cl)o1)CC2 12246304 JYLRZKIIEXSWTE-FQEVSTJZSA-N 438.959 4.215 0 50 IIAA C[C@@H](Cc1cccnc1)N1CCC(Oc2cccc(C(=O)NCc3ccccc3)c2)CC1 12434462 LKYIFFHYRIKFMU-NRFANRHFSA-N 429.564 4.486 0 50 IIAA C[C@H](NC(=O)c1coc(CN2CCN(Cc3ccccc3)CC2)n1)c1ccc(Cl)cc1 20233287 GCHQKZYMHKHOSX-SFHVURJKSA-N 438.959 4.137 0 50 IIAA CC[C@H](C)Oc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 20233569 RZTGKFNIZAGTJJ-ZDUSSCGKSA-N 428.558 4.105 0 50 IIAA C[C@@]12C[C@@H](c3ccccc3O1)n1c(s/c(=C\c3cccc(Oc4ccccc4)c3)c1=O)=N2 20608485 HMLHQROXSVVVKH-OBUZJGBGSA-N 440.524 4.252 0 50 IIAA COc1cccc(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@@H](c4cccs4)[C@H]3C2=O)c1 101879395 ZAYSVDYPHSILKN-HSALFYBXSA-N 440.908 4.461 0 50 IIAA CCNC(=O)c1cn(CC2CCCCC2)cc(C(=O)N2CCC(c3ccccc3)CC2)c1=O 299773225 AWWGLQOFPBEUOH-UHFFFAOYSA-N 449.595 4.198 0 50 IIAA CNC(=O)[C@H]1CCCc2sc(/C=C/c3c(Br)cc(OC)cc3OC)nc21 408516131 RGYIYFDWKYZMEJ-GWJCSSMESA-N 437.359 4.259 0 50 IIAA O=C(NCc1cccc(NC(=O)c2ccncc2)c1)NC[C@@H]1[C@H]2CCc3ccccc3[C@@H]21 1875263764 XKRAHENWKNAGNK-SMIHKQSGSA-N 426.520 4.109 0 50 IIAA Cc1nn2ccccc2c1C(=O)N1CC(C[C@@H](C)NC(=O)c2cc(Cl)ccc2Cl)C1 1875327510 ZXRTVYZLDJRJIF-CYBMUJFWSA-N 445.350 4.230 0 50 IIAA COc1ccc(S(=O)(=O)Nc2ccc3ccccc3c2)cc1I 1116397 KGGYUVDEFXUNAB-UHFFFAOYSA-N 439.274 4.254 0 50 IIAA COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)ccc1OCCC(C)C 1160441 YVGOGUJCGPCWJT-HSZRJFAPSA-N 438.524 4.491 0 50 IIAA Cc1cccc(C(C)C)c1NC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1 2888662 WORNSXIEBGBUKE-UHFFFAOYSA-N 439.375 4.140 0 50 IIAA CCc1ccc(OCC(=O)NCc2nc(-c3cccc(C)c3)no2)c(Br)c1 8612194 DJUPRIOGAAVGEU-UHFFFAOYSA-N 430.302 4.065 0 50 IIAA O=C(c1cc(-c2ccccc2F)n[nH]1)N1CC[C@]2(CCCN(Cc3ccccc3F)C2)C1 11818983 CRFHLIYXOJMJPC-VWLOTQADSA-N 436.506 4.483 0 50 IIAA COc1ccc(CN2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)NC(C)C)c(OC)c1 12034751 CFKBSFOMXRDFHU-RTWAWAEBSA-N 432.561 4.103 0 50 IIAA O=C(CC[C@H]1CCCN(C(=O)c2cnn(Cc3ccccc3)c2)C1)NCc1ccccc1F 12430845 MGRLUHXAXSGKRJ-OAQYLSRUSA-N 448.542 4.019 0 50 IIAA COc1cccc(-c2cc(C(=O)Nc3cc(S(N)(=O)=O)ccc3C)c3ccccc3n2)c1 19645981 BGJJUXJWNFZPFA-UHFFFAOYSA-N 447.516 4.119 0 50 IIAA CCCCN(C)C(=O)c1nc2ccccn2c1CN1CCN(c2cccc(Cl)c2)CC1 19799857 USIZKETUFVQOPY-UHFFFAOYSA-N 439.991 4.182 0 50 IIAA Cc1ccc(Nc2ccc(N3CCN(C(=O)Nc4ccc5ccccc5c4)CC3)nn2)nc1 72139251 LKWSFYFQTZRKQA-UHFFFAOYSA-N 439.523 4.431 0 50 IIAA O=C1C[C@H](N(CCc2ccccc2)C(=S)Nc2ccccc2)C(=O)N1c1ccc(F)cc1 100667489 OQMKYCVZLQMPDU-QFIPXVFZSA-N 447.535 4.399 0 50 IIAA Cc1ccc(-c2nc(C)c([C@H](C)NC(=O)N3CCC(N4CCCC4=O)CC3)s2)cc1 170623137 NAOMNNOMAGYQGV-KRWDZBQOSA-N 426.586 4.284 0 50 IIAA O=C(Cc1csc(-c2cccc(Cl)c2)n1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 207900245 DOUZACXADCXVSP-LJQANCHMSA-N 439.924 4.299 0 50 IIAA COC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C 257346988 KQUNCCJVTCFGQE-QWXZKXGWSA-N 434.573 4.292 0 50 IIAA Cc1nc(C)c(C(=O)N2CCCCN3CCCC[C@H]3CCc3cccc(c3)OCC2)o1 1857698595 ZIVSKGZNFNCFLN-QFIPXVFZSA-N 425.573 4.394 0 50 IIAA CN(C(=O)[C@@H]1CCCN(C(=O)c2ccc3n[nH]cc3c2)C1)[C@H](c1ccc(F)cc1)C1CC1 1875259940 ATWLGLGRPVNOPU-XXBNENTESA-N 434.515 4.164 0 50 IIAA CCOc1cc(C2C(C(=O)OC)=CN(c3ccccc3)C=C2C(=O)OC)cc(Cl)c1O 816082 XDYGEMPGAXYDKC-UHFFFAOYSA-N 443.883 4.162 0 50 IIAA CCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2ccc(C(C)=O)cc2)C1 11878518 SAJVGWWWBTZDDV-DEOSSOPVSA-N 429.463 4.196 0 50 IIAA O=C(CC[C@]1(Cc2cccc3ccccc23)CCC(=O)N1)NC[C@H]1OCCc2ccccc21 11965730 QCXBMFQFPLBOQA-LEAFIULHSA-N 442.559 4.242 0 50 IIAA COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@](CO)(Cc2cccc(Cl)c2)C1 12198035 CGQIGGKKNDUGOE-FQEVSTJZSA-N 444.380 4.008 0 50 IIAA COC(=O)[C@@]1(Cc2ccccc2)C(=O)O[C@H](c2ccc(Br)cc2)C(C)(C)C1=O 12384121 LLBZRXAOWWABSN-VGSWGCGISA-N 445.309 4.044 0 50 IIAA CCOC(=O)C1=C(CSc2ccc(OC)cc2)NC(=O)N[C@@H]1c1cc(C)ccc1C 12412526 ZLVYXPCYBVNWDJ-OAQYLSRUSA-N 426.538 4.275 0 50 IIAA CCCCNC(=O)c1cn(C(C)C)cc(C(=O)NCc2cc3ccccc3s2)c1=O 15006966 VGBHWWKOWCIAAP-UHFFFAOYSA-N 425.554 4.104 0 50 IIAA COc1cc(CN(C)Cc2nc(C)cs2)ccc1OC[C@@H](O)CN1CCCCCCC1 15079153 ICLSWUTXFWJKTD-NRFANRHFSA-N 447.645 4.098 0 50 IIAA COCCN(C)Cc1ccc2c(NC(=O)c3cccc(Cl)c3)c(C(=O)OC)sc2n1 55325415 LHHPWMIIXPVOJA-UHFFFAOYSA-N 447.944 4.067 0 50 IIAA COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 247842964 OOJIXUISQDJQLZ-KUDNYVPYSA-N 431.897 4.317 0 50 IIAA C[C@@H](NC(=O)N[C@@H]1Cc2cccc(O)c2C1)c1cccc(NC(=O)Cc2ccccc2F)c1 428764392 YRSDOZKRWFNXBA-IIBYNOLFSA-N 447.510 4.240 0 50 IIAA CC(=O)N1C[C@H](C(=O)Nc2ccc(-c3nc4cc(F)ccc4[nH]3)cc2)Oc2ccccc21 729957862 XETAEKZLKOKASK-JOCHJYFZSA-N 430.439 4.122 0 50 IIAA CC(=O)CC1(C(=O)N2CC[C@@](c3nc(-c4cccc(F)c4)no3)(C(F)(F)F)C2)CCC1 952893397 LONXKMNSZXRZPM-HXUWFJFHSA-N 439.409 4.058 0 50 IIAA O=C([C@H]1CCO[C@H]1c1cnn(-c2ccccc2F)c1)N1CCCc2c(F)cc(F)cc21 1875329406 UMZIESQCMGZQGC-JTSKRJEESA-N 427.426 4.347 0 50 IIAA O=S(=O)(Nc1cccc(Cl)c1)c1ccc(NS(=O)(=O)c2cccs2)cc1 2812644 HHWKLRYZCLNCGA-UHFFFAOYSA-N 428.944 4.003 0 50 IIAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(C(=O)NCc2ccccc2)CC1 12076239 TXDGQWSTNIHYTQ-UHFFFAOYSA-N 448.527 4.082 0 50 IIAA COc1cc(C(=O)N[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccccc2)cc(OC)c1OC 12429846 WJTOQUDAUQYPRC-LJQANCHMSA-N 435.524 4.342 0 50 IIAA CC[C@H](C)n1cc(C(=O)N(C)CCc2ccccc2)c(=O)c(C(=O)N2CCCCCC2)c1 12450952 OGMXJORKSYFVRJ-FQEVSTJZSA-N 437.584 4.150 0 50 IIAA CCC(CC)CN1CCC2(CC1)C(=O)N(Cc1ccccn1)C(=O)N2CCc1ccccc1 14538142 OSPXAJTYCRTTOP-UHFFFAOYSA-N 448.611 4.359 0 50 IIAA COc1ccc(CN(C)Cc2ccccc2)cc1OC[C@H](O)CN(C)Cc1ccccc1 14975419 KOCUTNXTNZUUFN-RUZDIDTESA-N 434.580 4.199 0 50 IIAA Cc1ccccc1CSc1nnc([C@@H](C)NS(=O)(=O)c2ccc(Cl)s2)n1C 14982736 YMQRCGAXGJNIHQ-GFCCVEGCSA-N 443.019 4.170 0 50 IIAA CC(C)Cn1cc(C(=O)NCCC2=CCCCC2)c(=O)c(C(=O)N2CCCCCC2)c1 20272806 PODQVSBMBOLQHY-UHFFFAOYSA-N 427.589 4.141 0 50 IIAA C/C=C(\C)C(=O)N1CCC([C@H](Cc2ccccc2F)N(C)Cc2cn(C)nc2C)CC1 20783301 OSFUDNORONTISZ-FRJMIPQNSA-N 426.580 4.116 0 50 IIAA C/C=C(/C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(=O)/C(C)=C/C 38154954 PNTWXEIQXBRCPS-ACVPTOMQSA-N 426.465 4.393 0 50 IIAA Cc1ccc(Cl)cc1N1CC[C@H](CNC(=O)c2nnn(-c3cccc(Cl)c3)c2C)C1 170618335 WVSJESKZOVMNHD-MRXNPFEDSA-N 444.366 4.447 0 50 IIAA O=C(c1ccc(S(=O)(=O)C2CCCC2)cc1)N1CCC([C@@H](O)c2ccc(F)cc2)CC1 170623196 FTSIRHMWYJAQOH-QHCPKHFHSA-N 445.556 4.128 0 50 IIAA COc1cccc([C@H]2C[C@H]2C(=O)N2[C@H]3CC[C@H]2CC(O)(Cc2ccc(F)cc2F)C3)c1 239359554 AERODBMRJRYPGV-SEIRJHJZSA-N 427.491 4.204 0 50 IIAA COc1ccc(-c2csc(C3=C(O)CN(C[C@@H]4COc5ccccc5O4)C3=N)n2)cc1 252484521 FYPIRGSLMIIBQB-MRXNPFEDSA-N 435.505 4.221 0 50 IIAA COc1ccc(-c2cc(C(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@H]56)[C@@H]43)[nH]n2)cc1 257199215 WQOVXVNCVDVXHF-MFVTWZDWSA-N 432.568 4.121 0 50 IIAA O=C(Nc1ccc(Oc2cccnn2)c(Cl)c1)c1cc2nccc(C(F)(F)F)n2n1 1857530578 UCBFEWCSVJRVPJ-UHFFFAOYSA-N 434.765 4.236 0 50 IIAA C[C@@H](c1ccccc1Cl)N(CC[C@@H](C)O)Cc1nc(Nc2ccc(F)cc2)[nH]c(=N)n1 1875334735 BKICMYXSIKMLKI-CABCVRRESA-N 444.942 4.154 0 50 IIAA O=C(NCC1CCCCC1)N[C@H]1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1 1875389504 QSYCDZTVNFUZPS-KRWDZBQOSA-N 448.493 4.016 0 50 IIAA CCCCCc1sc(NC(=O)C[C@@H](C)n2cc(Br)cn2)c(C(N)=O)c1C 2325822980 AFDPDPXSPWCQRY-LLVKDONJSA-N 441.395 4.437 0 50 IIAA CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1 839721 YNKKMHTVRSAJFR-UHFFFAOYSA-N 428.941 4.236 0 50 IIAA COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccncc4)nc3c2)cc1OC 881517 YWALSKTYLAJYBM-UHFFFAOYSA-N 434.477 4.034 0 50 IIAA CCOC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 1148770 AAAUQUNVAVSFJI-UHFFFAOYSA-N 427.478 4.222 0 50 IIAA O=C(Nc1ccc(NC(=S)NC(=O)c2ccco2)cc1)c1ccc(Br)cc1 2955871 BQACYZFPUUXMRX-UHFFFAOYSA-N 444.310 4.421 0 50 IIAA CN(C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NCc1nccs1 11787122 TXOSLTSRFLKCND-UHFFFAOYSA-N 438.578 4.177 0 50 IIAA Cc1cc2c(c(-c3nc4ccccc4s3)c1)O[C@H](CNC(=O)CCn1ccc(C)n1)C2 11977485 ZNIFHRLHLBFPPR-SFHVURJKSA-N 432.549 4.287 0 50 IIAA COCC(=O)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OC[C@@H]2CCCCO2)C1 14991378 XFOLAXAMUBLDMV-NRFANRHFSA-N 445.943 4.322 0 50 IIAA Cc1ccsc1C(=O)N(Cc1cc2ccc(F)cc2nc1N1CCOCC1)C1CC1 15006908 BLCCVMZXHUGNKT-UHFFFAOYSA-N 425.529 4.385 0 50 IIAA COc1cc(/C=C2\SC(=N)NC2=O)cc(Br)c1OCc1ccccc1F 15800355 RMIDNFXZHUWLOG-NVNXTCNLSA-N 437.290 4.314 0 50 IIAA COc1ccccc1[C@H]1CN(CC(=O)NCc2cccc(F)c2F)Cc2ccccc2O1 39413275 SKJRQVCPRJUNMF-HSZRJFAPSA-N 438.474 4.226 0 50 IIAA Cc1ccc(CCN(C[C@H]2CCCO2)C(=O)c2ccc(-n3ncc(C(=O)O)c3C)cc2)cc1 237865052 QKWPGHZZNZYOTI-HSZRJFAPSA-N 447.535 4.051 0 50 IIAA CC(C)(C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=Cc3ccccc3N1[C@H]2C(=O)c1ccccc1Cl 248259785 VVJOFZYHVPYVJR-XSDIEEQYSA-N 434.923 4.207 0 50 IIAA COc1ccc([C@@H](O)Cn2ccn3nc(-c4ccc(C(C)C)cc4)cc3c2=O)cc1OC 263617207 MSKMCRDAXLEBTM-QFIPXVFZSA-N 433.508 4.037 0 50 IIAA Cc1ccc2c(c1)CN(CC(=O)NCc1cn3cc(C)ccc3n1)C[C@@H](c1ccsc1)O2 299772201 RXTZWAUQOGHBJJ-QHCPKHFHSA-N 446.576 4.265 0 50 IIAA CC(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CC[C@@H](c2ccccc2F)C1 482889513 UPFYEDBOCXNLFD-ROMRWMGNSA-N 435.543 4.443 0 50 IIAA O=C(Nc1nnc(SCc2cccs2)s1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 730278393 BDOGTQDSOXVGGC-LLVKDONJSA-N 434.543 4.023 0 50 IIAA O=C(c1cncc(I)c1)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822519 ABNQTMOFEPETMY-UHFFFAOYSA-N 442.684 4.023 0 50 IIAA CC(C)(C)c1nocc1CNS(=O)(=O)c1cc(C(F)(F)F)ccc1Br 2325825760 AFLLSQBKTJJQSU-UHFFFAOYSA-N 441.269 4.232 0 50 IIAA Cc1cc2c(N3CCN(c4cnc5c(Br)cccc5n4)CC3)ncnc2s1 2325826950 QRKSTXOTMBAKAC-UHFFFAOYSA-N 441.358 4.032 0 50 IIAA CC(C)(Cc1ccc2c(c1)CCCC2)NS(=O)(=O)c1ccc2c(c1)C(C)(C)CC(=O)N2 2325862094 IZMBVLPYYZQNMQ-UHFFFAOYSA-N 440.609 4.485 0 50 IIAA Cc1cc(C)cc(N(CC(=O)Nc2ccc(Br)c(Cl)c2)S(C)(=O)=O)c1 1119944 ZARDEGXWHFJYOG-UHFFFAOYSA-N 445.766 4.124 0 50 IIAA COc1ccccc1N(CC(=O)Nc1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1 1151273 XPVJHCMEJFMFHP-UHFFFAOYSA-N 438.549 4.454 0 50 IIAA COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Br)o4)cc3n2)cc1 1194328 UOVRYEZAACIKIO-UHFFFAOYSA-N 427.258 4.345 0 50 IIAA CN(Cc1c(Cl)cnn1C)C(=O)c1ccc(COc2c(F)c(F)cc(F)c2F)o1 2798695 XZTQRZCGZJZUOB-UHFFFAOYSA-N 431.773 4.074 0 50 IIAA COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(C)c(Br)c3)o2)cc1 11650177 RTDUKSNYIVGUNX-UHFFFAOYSA-N 448.342 4.471 0 50 IIAA CCOc1ccc(CN(CC2CCN(C3CCCC3)CC2)C[C@@H]2CCCO2)cc1CO 11842627 NCHZAVHPACZMCU-VWLOTQADSA-N 430.633 4.213 0 50 IIAA Cc1cnc(C)c(-c2ccc(F)c3c2O[C@@H](CNC(=O)Cc2c[nH]c4ccccc24)C3)n1 11974083 ISOHIZGVDZTVBT-QGZVFWFLSA-N 430.483 4.043 0 50 IIAA O=C1C[C@H](CNCc2cn(-c3ccc(F)cc3)nc2-c2ccccc2Cl)CN1C1CC1 12385460 HNSRFGDBHMEROH-MRXNPFEDSA-N 438.934 4.432 0 50 IIAA CCOc1ccc([C@H](CC(=O)O)NC(=O)c2ccc(C)c(Br)c2)cc1OC 12412046 PBDLXAATUWVHDG-INIZCTEOSA-N 436.302 4.111 0 50 IIAA O=C(Cc1ccccc1)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@@H]1CCCO1 12706115 DPGWGYWARLNAFB-MHZLTWQESA-N 432.608 4.116 0 50 IIAA CC(=O)N1CCCN(c2nc(CN(C)[C@@H](C)c3cccs3)nc3c(C)cccc23)CC1 14969978 ZSAQKOXTQFKGMU-SFHVURJKSA-N 437.613 4.251 0 50 IIAA CC1=C(C)C[C@H](C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCC3)[C@@H](C(=O)O)C1 19636292 DJLWLETXZADIIA-IRXDYDNUSA-N 442.537 4.146 0 50 IIAA O=C(Cc1ccc(Br)cc1)N[C@H]1CCCN(c2cc(-c3ccccc3)n[nH]2)C1 169753360 CQMMCMPSZKVOAE-IBGZPJMESA-N 439.357 4.167 0 50 IIAA Fc1ccc([C@H]2Cn3nnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)c3CO2)cc1 169773165 OCQKHZSCNZXUTR-MRXNPFEDSA-N 431.349 4.425 0 50 IIAA COCc1nc(N2CCC(c3nc(N(C)C)n[nH]3)CC2)c2c(-c3ccccc3)csc2n1 225813076 PQUDFPFDCRBGLC-UHFFFAOYSA-N 449.584 4.073 0 50 IIAA COc1ccc2nc(NC(=O)[C@H]3CC[C@H](Cn4cnc5ccccc5c4=O)CC3)sc2c1 238950859 ZZPPZDICVPRPAX-WKILWMFISA-N 448.548 4.460 0 50 IIAA CC[C@H]1CC[C@H](C(=O)Nc2ccc(OC)c(S(=O)(=O)Nc3ccccc3Cl)c2)O1 464864610 PVPWATYZVSOMSV-KBXCAEBGSA-N 438.933 4.046 0 50 IIAA CC[C@@H]1Oc2cc([C@@H](C)NC(=O)CCc3ncc(-c4ccccc4F)o3)ccc2NC1=O 465363977 IQCQPOWPGIKDJP-KUHUBIRLSA-N 437.471 4.400 0 50 IIAA Cc1cc(-c2noc(CCC(=O)N3CCC[C@@H]3C[C@@H](O)c3ccc(F)cc3)n2)ccc1F 746262978 KYFCYJDORDKETJ-TZIWHRDSSA-N 441.478 4.371 0 50 IIAA CCOCCOc1ccc(Br)cc1NC(=O)c1c(C)sc(C)c1C(=O)O 2325874443 MZJYWGWWCCNNKJ-UHFFFAOYSA-N 442.331 4.493 0 50 IIAA Cc1ccccc1-c1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1Cc1ccco1 1049299 JGUNEVBDOMDFPC-UHFFFAOYSA-N 448.504 4.354 0 50 IIAA Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1ccc2c(c1)OCCO2 1065109 BVWHOZYQECWMFG-UHFFFAOYSA-N 444.516 4.436 0 50 IIAA COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3C)n2C)cc1 1132420 CGANDZSVURNYFR-UHFFFAOYSA-N 447.358 4.292 0 50 IIAA CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1ccccn1 2447972 LJOVLARPQXGGTB-UHFFFAOYSA-N 432.347 4.162 0 50 IIAA CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)c2ccccc2)cc1 2984544 ZRYMDMFAHUYNGU-IBGZPJMESA-N 438.549 4.158 0 50 IIAA Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3C(=O)O)c2)cc1 6166216 ADAXLRYUIIEZRE-UHFFFAOYSA-N 444.896 4.400 0 50 IIAA CCC(CC)C(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 9971364 TWONQMWRWNDDAC-UHFFFAOYSA-N 443.569 4.098 0 50 IIAA COc1cccc(CNc2nc(C)c(-c3ccn(C[C@@H]4CCCN(C)C4)n3)s2)c1OC 14960801 UTARLJHBZFAOSV-QGZVFWFLSA-N 441.601 4.286 0 50 IIAA COc1ccc(OC)c2c1CN(C(=O)c1c(-c3c(F)cccc3Cl)noc1C)C[C@@H]2O 170644254 UTHCJZUOUDKADN-HNNXBMFYSA-N 446.862 4.149 0 50 IIAA CC(C)(C)OC(=O)N1CCC[C@H](N(CCOc2ccccc2)Cc2cncnc2)CC1 241653391 PUUBTFHNBRNYAT-NRFANRHFSA-N 426.561 4.147 0 50 IIAA COc1cc2c(cc1OC)-c1[nH]nc(C(=O)N[C@@H](c3nc4ccccc4n3C)C(C)C)c1C2 248225739 JDTMCDFRVVHFGF-OAQYLSRUSA-N 445.523 4.012 0 50 IIAA O=C(NCC[C@H](c1ccccc1)c1ccco1)[C@H]1CC(Cc2ccc3c(c2)OCO3)=NO1 299758082 AVLSUAZVKRCINS-HYBUGGRVSA-N 432.476 4.034 0 50 IIAA O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)N[C@@H]1CC[C@@H](c2cccc(F)c2)C1 475517392 IXGWDHUQGGBNNC-DENIHFKCSA-N 445.498 4.141 0 50 IIAA COc1ccc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C)c(OC)c1OC 888089361 XHNVSJSTOPMABO-HXUWFJFHSA-N 447.491 4.054 0 50 IIAA Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)CCc1nc(-c2ccc(F)c(C)c2)no1 918147916 BKBDYVSSLDYMRY-KNQAVFIVSA-N 434.515 4.260 0 50 IIAA COc1ccc2[nH]c(C(=O)N[C@H]3CC[C@H](CN4Cc5ccccc5C4=O)CC3)c(C)c2c1 1775942487 SADHUNIMLKFQOA-UAPYVXQJSA-N 431.536 4.430 0 50 IIAA O=C(NCc1coc(-c2ccccc2)n1)c1cc2cc(I)ccc2[nH]1 1875253678 UMJGOJNDIDNUSP-UHFFFAOYSA-N 443.244 4.358 0 50 IIAA Cc1ccc(NC(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)cc1O[C@@H](C)C(=O)O 1875257457 MARBNBPICPZLEE-PGRDOPGGSA-N 446.503 4.347 0 50 IIAA C[C@@H]1C[C@@H](CNC(=O)NC[C@H]2C[C@@H](C)N(Cc3ccccc3)C2)CN1Cc1ccccc1 2325748903 RUZKIBGEBMRHAN-QMWXCIFZSA-N 434.628 4.107 0 50 IIAA CCOc1ccc([C@@H](NCC(=O)Nc2ccc(Br)cn2)C(F)(F)F)cc1 2325826861 OTLVZQAUWDZFSK-MRXNPFEDSA-N 432.240 4.075 0 50 IIAA C[C@@H](c1ccsc1)N1CCN(C(=O)c2cc(=O)c3ccc(Br)cc3o2)CC1 2325850002 IVWICEDQMDFCKH-ZDUSSCGKSA-N 447.354 4.136 0 50 IIAA CCN(CC)C(=O)c1sc(NC(=O)c2cc(Cl)ccc2OC)c(C(=O)OC)c1C 657231 RBEDGCYRPFBQJA-UHFFFAOYSA-N 438.933 4.239 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCC2)c2ccc(Cl)c(Cl)c2)cc1 1074326 BVHKKRPXFUVICW-UHFFFAOYSA-N 427.353 4.120 0 50 IIAA CC(=O)c1ccc(NC(=O)CSc2nnc(Cc3cccc4ccccc34)n2C)cc1 1143602 MPTGVGRZFGNTNJ-UHFFFAOYSA-N 430.533 4.493 0 50 IIAA Clc1cnn(Cc2ccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)cc2)c1 2800754 FSZFIGRMPLUEHB-UHFFFAOYSA-N 426.871 4.028 0 50 IIAA Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)ccc21 16448434 BBVHCKWUEICJRW-UHFFFAOYSA-N 430.869 4.378 0 50 IIAA Cc1ccc(CN(C)Cc2cnc(S(=O)(=O)Cc3ccccc3)n2CC(C)C)cc1 55108740 HSOUNIKIURIFSF-UHFFFAOYSA-N 425.598 4.453 0 50 IIAA CCN1c2cc(C(=O)Nc3ccc(Br)cc3)ccc2C(=O)N2CCCC[C@H]21 169766647 KXTQPXZCCASMFT-IBGZPJMESA-N 428.330 4.494 0 50 IIAA COc1ccc2occ([C@@H]3CC(=O)Oc4c3c(C)cc3oc(=O)c5c(c43)CCC5)c(=O)c2c1 263586895 ZIXRDYGUZYWEQU-INIZCTEOSA-N 444.439 4.146 0 50 IIAA biogenic O=C(c1ccc(F)cc1Br)N1CCN=C(O)c2ccc(Br)cc21 328597236 GCXKQZJHMYXJMO-UHFFFAOYSA-N 442.082 4.316 0 50 IIAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@@H]4[C@@H](CCN4C)C3)c12 1875318587 URZXHDYOZSACSD-HNAYVOBHSA-N 444.457 4.383 0 50 IIAA CCCN1CC[C@H](Nc2ccc(S(=O)(=O)N[C@H](C)c3cccc(C(C)C)c3)cn2)C1 1875350745 ZASKJYAWZOZQDX-NQIIRXRSSA-N 430.618 4.141 0 50 IIAA CCOc1ccc(S(=O)(=O)N[C@@H](CCc2cccc(F)c2)C(C)(C)C)cc1C(=O)O 2325875818 CQFWQXKPCDSMOP-FQEVSTJZSA-N 437.533 4.248 0 50 IIAA CCOC(=O)c1c(NC(=O)[C@@H]2C[C@H]2c2ccc(C(C)(C)C)cc2)sc(C(N)=O)c1C 695959 DNAPGNWGOOJPFW-JKSUJKDBSA-N 428.554 4.372 0 50 IIAA O=C(CSc1nc2ccccc2c(=O)n1C1CC1)Nc1c(F)c(F)c(F)c(F)c1F 2801278 WETUSHIBXVGWEF-UHFFFAOYSA-N 441.381 4.158 0 50 IIAA CC[C@H](C)NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 3464829 OHNQTPHMMAIRDG-HNNXBMFYSA-N 443.396 4.142 0 50 IIAA COc1ccccc1CCNC(=O)[C@@H]1CC12CCN(Cc1c(F)cccc1Cl)CC2 11970726 JBVFPNYVKKKGQJ-IBGZPJMESA-N 430.951 4.449 0 50 IIAA O=C(c1cn(CCCc2ccccc2)nn1)N1CCC[C@H]1c1nc2ccc(Cl)cc2[nH]1 12301040 XLRVGWXNYQVCEC-NRFANRHFSA-N 434.931 4.418 0 50 IIAA CCCc1cc(C(=O)N2CCC[C@](Cc3cccc(Cl)c3)(C(=O)OCC)C2)n(C)n1 12573689 ABAHLQFFFXVQLD-HSZRJFAPSA-N 431.964 4.054 0 50 IIAA Cc1cc(C)n(Cc2cccc(C(=O)N(C)[C@@H]3CCCN(C4Cc5ccccc5C4)C3)c2)n1 12755998 GHMWHOMYKKYLSI-AREMUKBSSA-N 442.607 4.252 0 50 IIAA C[C@@H](NC(=O)/C=C/c1cccc(F)c1)c1nnc(SCCOc2ccc(F)cc2)n1C 14979115 SQROSRJZQXGQIV-KDHUCADRSA-N 444.507 4.155 0 50 IIAA Cc1cccc2c(NCc3ccccc3F)nc(CNS(=O)(=O)c3ccccc3)nc12 20777880 LVVIWPVYSPDGDK-UHFFFAOYSA-N 436.512 4.168 0 50 IIAA CCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(OC)c(OC)c3)N2C1=O 23550038 WUQWHTANBXFKFN-CVDCTZTESA-N 433.508 4.264 0 50 IIAA CCOC(=O)CN[C@H](c1ccccc1)c1cc(Br)ccc1NC(=O)OCC 36006796 KPHZCCHGIBQUGN-LJQANCHMSA-N 435.318 4.260 0 50 IIAA CCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N[C@H](C)[C@@H]3CCOC3)c2)cc1 241653389 PURPTRJYBCDXQZ-UYAOXDASSA-N 444.597 4.293 0 50 IIAA CC[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1)c1ccc(OC)cc1 248123046 VUKJUXULYGNOIB-VGSWGCGISA-N 430.570 4.139 0 50 IIAA Clc1ccc(-c2cc3ncnc(NC[C@@H]4CN(c5nncs5)CCO4)c3s2)cc1 825554390 IHFVTGCEGMFMSC-CQSZACIVSA-N 444.973 4.181 0 50 IIAA C[C@@](CC(=O)Nc1ccc([C@@H]2CCC(=O)N2)cc1)(C(=O)O)c1ccc(Cl)c(Cl)c1 1875323218 BPRBCFCOTICXAO-UWJYYQICSA-N 435.307 4.316 0 50 IIAA Cc1ccc(O)c(C2=CC(=C(O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)N=N2)c1 2082929065 TUEPIRKMQRHYPO-UHFFFAOYSA-N 428.495 4.360 0 50 IIAA COC(=O)C1=CN(CCc2ccccc2)C=C(C(=O)OC)C1c1ccc(OC(C)C)cc1 1074840 PUHHSYVQASWEFY-UHFFFAOYSA-N 435.520 4.230 0 50 IIAA CC(C)(C)c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)c(Br)c1 1113419 FXUVXFNPROYELN-UHFFFAOYSA-N 431.374 4.474 0 50 IIAA O=C(N[C@H](NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl)c1ccco1 1452634 PLRMADPOQNFPLU-OAHLLOKOSA-N 443.743 4.241 0 50 IIAA CCc1cccc(CC)c1NC(=O)CS[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O 2866585 VHJPMGNUJHKDBT-GOSISDBHSA-N 430.957 4.469 0 50 IIAA O=C(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1ccc(Br)cc1 2876560 PAYUCYXPUHHNBU-UHFFFAOYSA-N 437.359 4.312 0 50 IIAA COc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)c2ccc(F)cc2)cc1 2882235 DIUVFEAORUIDKR-UHFFFAOYSA-N 446.544 4.036 0 50 IIAA CCCC[C@]1(C2CCCCC2)Cc2ccccc2[C@H]2N=C(SCC(N)=O)NC(=O)[C@@H]21 5094605 RABDNUPKXMQHGU-PQNGQFLHSA-N 427.614 4.361 0 50 IIAA COc1ccc(Cl)cc1S(=O)(=O)Nc1cccc(-c2ccc(N3CCCC3)nn2)c1 8609810 AZVSEOOEHSWCGO-UHFFFAOYSA-N 444.944 4.207 0 50 IIAA Cc1ccc2oc(=O)c3cc(C(=O)NCCCN4CCc5ccccc5C4)sc3c2c1 8690980 LKWBUAPDRQILMJ-UHFFFAOYSA-N 432.545 4.494 0 50 IIAA aggregator Cc1cc(C)n(-c2ccc(NC(=O)[C@H]3CCCCN3C(=O)c3c(F)cccc3F)cc2)n1 11843194 JJMITIGNEPOPNM-OAQYLSRUSA-N 438.478 4.401 0 50 IIAA Cc1cc(=O)c(C(=O)NC(C)C)c2n1-c1ccccc1S[C@H](c1ccc3c(c1)OCO3)C2 12217434 MGWGNDHEVZPUHA-QHCPKHFHSA-N 448.544 4.402 0 50 IIAA COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2ccc(O)c(Cl)c2)CC1 12588113 MTYBPTSORRTHHA-UHFFFAOYSA-N 440.931 4.340 0 50 IIAA O=C(N[C@H]1CCCc2c1cnn2-c1cc(F)cc(F)c1)c1ccc(N2CCCC2=O)cc1 14951316 LUDZUGODXGIYTN-NRFANRHFSA-N 436.462 4.085 0 50 IIAA 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 64858138 OTZRAYGBFWZKMX-ZBQWHHAASA-N 439.618 4.311 0 50 IIAA in-vitro COc1ccc([C@H](C)NC(=O)c2cc3n(n2)C[C@@H](c2ccc(Cl)cc2)OC3)cc1OC 169759683 LBBYVAHERHRYJP-FPTDNZKUSA-N 441.915 4.316 0 50 IIAA C[C@@H](OC(=O)C1=NOC2(CCN(C(=O)OC(C)(C)C)CC2)C1)c1cnc2ccccc2c1 170617281 VQMMHCVELAPWLR-MRXNPFEDSA-N 439.512 4.385 0 50 IIAA C[C@@H]1CCc2c(sc(NC(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)c2C(=O)NC2CCCC2)C1 239038835 FAAHUNQTHDRRLO-ZJWNOPSBSA-N 442.581 4.007 0 50 IIAA CCOCCN1CCN(C[C@H](C)C(=O)c2ccccc2NC(=O)OC(C)(C)C)C[C@H]1CC 252550214 SHTSUYDYNQWHCN-VQTJNVASSA-N 447.620 4.285 0 50 IIAA NC(=O)c1ccccc1OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@H]1c1ccco1 253395748 QQINMKYPZNIBFX-ZTKZEQJYSA-N 445.475 4.174 0 50 IIAA Cc1nnc(Sc2ccc(NC(=O)C(=O)N3CC=C(c4ccccc4)C3)c(C)c2)s1 441504815 ZTHDFYTZXPVFRV-UHFFFAOYSA-N 436.562 4.170 0 50 IIAA CN(C(=O)CNC(=O)c1ccccc1)[C@H](c1ccccc1)c1ccccc1Br 1471707888 GJMRCNXHMMTKDT-JOCHJYFZSA-N 437.337 4.427 0 50 IIAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2OCc2ccccc2)n2nnnc2N1 936935 AZFOPDAQIAUVBW-HSZRJFAPSA-N 438.491 4.180 0 50 IIAA COC(=O)Cc1c(C)c2ccc(OCc3ccc(Br)cc3)c(C)c2oc1=O 1130764 YWNDNAKZOLROCT-UHFFFAOYSA-N 431.282 4.467 0 50 IIAA biogenic CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1c(Cl)c(C)nn1C 2735436 CSJOUHJFCZGPKL-UHFFFAOYSA-N 443.335 4.184 0 50 IIAA O=C(Nc1ccccc1C(=O)O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 6161685 CVLUCPHMGNXIQT-UHFFFAOYSA-N 430.869 4.091 0 50 IIAA COc1ccc(OC)c2sc(N3CCN(C(=O)c4ccc5c(c4)CCCC5)CC3)nc12 8601664 NZILEUAJKZSKTD-UHFFFAOYSA-N 437.565 4.155 0 50 IIAA O=C(NCCCc1ccccc1)[C@@H]1CC12CCN(Cc1cnn(-c3ccccc3)c1)CC2 11880198 IZEHCWADTZSELS-VWLOTQADSA-N 428.580 4.223 0 50 IIAA COc1cc(CNCc2cccc(C)c2)ccc1OC[C@H](O)CN1CCCCCCC1 11949692 XQXGIDMRYGFOHX-XMMPIXPASA-N 426.601 4.299 0 50 IIAA Cc1ccccc1[C@@H]1CCCN(C(=O)CC[C@]2(Cc3ccc4c(c3)OCO4)CCC(=O)N2)C1 12034529 BBPVKEMEMYRUQT-ZBLYBZFDSA-N 448.563 4.101 0 50 IIAA 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 245228028 ZDOJDOMDUGTWHV-PBWTXFEYSA-N 438.549 4.407 0 50 IIAA Cc1cc(=O)oc2cc(OCC(=O)N[C@@H](c3ccccc3)c3nc4ccccc4[nH]3)ccc12 253400592 FAEFDQMVUUWGMA-VWLOTQADSA-N 439.471 4.262 0 50 IIAA biogenic O=C(NC[C@@H]1[C@H]2Cc3ccccc3[C@@H]21)c1ccc(C(=O)NC[C@H]2[C@H]3c4ccccc4C[C@H]32)cc1 488716756 SDCOXSDXNHAZIK-HCKQMYSWSA-N 448.566 4.318 0 50 IIAA COc1ccc(C(=O)N2CCC[C@H]2c2cc(C)on2)cc1Oc1ccc(CN)cc1F 1857693682 HKJKTGZPGJGTNJ-IBGZPJMESA-N 425.460 4.359 0 50 IIAA O=C(NCCc1ccc2ncccc2c1)NC[C@H](O)c1cc(Cl)cc(Br)c1 1875362736 QKQCXUZEVZGTNR-IBGZPJMESA-N 448.748 4.226 0 50 IIAA Nc1c(F)cc(-c2cn(CCCCNC(=O)C(F)(F)/C=C/c3ccccc3)nn2)cc1F 2325870736 MSPQILALVHPLRI-CMDGGOBGSA-N 447.436 4.051 0 50 IIAA O=C(COc1ccccc1Cl)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1 678138 HUCFCNNWKPUVBP-UHFFFAOYSA-N 449.938 4.320 0 50 IIAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCCCC4)c3n2)cc1OC 862877 NBYXCCPVISXZAW-UHFFFAOYSA-N 434.418 4.058 0 50 IIAA COc1ccc(N(C(=O)C2CCCCC2)S(=O)(=O)c2cc(OC)ccc2OC)cc1 1050125 WEUFNPGLFIJPHP-UHFFFAOYSA-N 433.526 4.015 0 50 IIAA Cn1c(=O)[nH]c(=O)c2c1nc1oc(-c3ccc(-c4ccccc4)cc3)c(-c3ccccc3)n12 1080268 OWYJXBBYWKKDRR-UHFFFAOYSA-N 434.455 4.469 0 50 IIAA O=C(CSc1nc2ccccc2c(=O)n1C1CC1)Nc1ccc(Br)cc1F 2732787 HAJQPLCXTMEXOI-UHFFFAOYSA-N 448.317 4.364 0 50 IIAA CN(C)C(=O)N[C@@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 3130759 OUKAXCHKWQNMSY-SECBINFHSA-N 438.595 4.247 0 50 IIAA COc1cc2ccccc2cc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 8778898 KSUBJTNDOODMPF-UHFFFAOYSA-N 439.518 4.358 0 50 IIAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3CS[C@H](c4ccc(Cl)cc4)N3C2=S)cc1 12410996 QVFSKAYUJVHWJF-FUHWJXTLSA-N 432.954 4.264 0 50 IIAA O=C(c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)N(CC1CC1)C[C@H]1CCCO1 12449257 WQUCKELVKBYSBF-AREMUKBSSA-N 449.595 4.156 0 50 IIAA COc1ccc(CCN[C@@H]2CCCN(c3nc(C)c4cc(F)ccc4n3)CC2)c(OC)c1 12451590 BYENCCMFZTXENA-HXUWFJFHSA-N 438.547 4.286 0 50 IIAA COc1cccc(-c2nn(-c3ccccc3)cc2CN2CCCC[C@@H]2CCNC(C)=O)c1 12718257 ARDKMSQFALDPKT-HSZRJFAPSA-N 432.568 4.429 0 50 IIAA O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)N1CCC[C@@H](c2ccccc2)CC1 14881374 YSTLRBHYAJLRBU-LJQANCHMSA-N 444.564 4.075 0 50 IIAA COCCN(Cc1c(OC)cccc1OC)CC1CCN(Cc2ccccc2F)CC1 15062203 OAFCFFLHRHHSPA-UHFFFAOYSA-N 430.564 4.204 0 50 IIAA CCn1c(COc2cc(C)cc(C)c2)nnc1SCC(=O)Nc1cccnc1Cl 17097751 DWXWVUFSZKFSDJ-UHFFFAOYSA-N 431.949 4.273 0 50 IIAA Cc1cc(C#N)cc2c(=O)oc(-c3cc(Br)nn3-c3ncccc3Cl)nc12 113892714 INKMAGKGDPLJDP-UHFFFAOYSA-N 442.660 4.032 0 50 IIAA CCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2Cl)nnc1-c1cccc(C)c1 1074992 LOIKQBDJZQJNKY-UHFFFAOYSA-N 444.944 4.444 0 50 IIAA CC(=O)c1cccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)c1 1137829 WRYLUQZOASOPBC-UHFFFAOYSA-N 436.533 4.340 0 50 IIAA C[C@@H](NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O)c1ccccc1 2958481 OAVASHHEUJPYPJ-GFCCVEGCSA-N 434.867 4.002 0 50 IIAA COc1ccc(N2C(=O)c3ccc(C(=O)O[C@@H](C)C(=O)c4ccc(C)cc4)cc3C2=O)cc1 8721698 PPZZMXIMDBDSCJ-INIZCTEOSA-N 443.455 4.232 0 50 IIAA COc1cccc(-c2nn(-c3ccccc3)cc2CN2CCC(C(=O)N3CCCC3)CC2)c1 12459645 NJWGUYUSPDOCPP-UHFFFAOYSA-N 444.579 4.382 0 50 IIAA CC(C)CCN1C(=O)N(CC(C)C)C(=O)C12CCN(Cc1cn(C)c3ccccc13)CC2 14749509 QXAICQQJBDXVHM-UHFFFAOYSA-N 438.616 4.479 0 50 IIAA CC[C@@H](C)n1cc(C(=O)NCCCc2ccccc2)c(=O)c(C(=O)N2CCCCCC2)c1 14961013 MERJYZQUPUVZGO-HXUWFJFHSA-N 437.584 4.198 0 50 IIAA CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3cccc(C)c3C)o2)cc1 16361451 CJNIMHAEKVEAHA-UHFFFAOYSA-N 441.509 4.173 0 50 IIAA COCCCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(OC)c(OC)c3)nc21 20605244 SRMNJSFIIWDFSO-UHFFFAOYSA-N 437.468 4.112 0 50 IIAA COCc1ncc(CN2CC[C@H](c3ccnc(-c4ccc(-c5ccn[nH]5)cc4)c3)C2)cn1 65409596 GLDKBGVCNCKRTI-QFIPXVFZSA-N 426.524 4.065 0 50 IIAA Cc1ccc(NC(=O)C(=O)[C@H](C(=O)c2ccccc2)[C@H]2OC(=O)c3ccccc32)cc1C 100742163 ZWEYTXMYQKBVKO-URXFXBBRSA-N 427.456 4.222 0 50 IIAA COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c32)ccc1O 217745958 XTVYFCLFUXDYBA-OAHLLOKOSA-N 446.411 4.026 0 50 IIAA biogenic CN1CCC(=O)Nc2cc(C(=O)NCc3ccc(-c4ccc5c(c4)CCCO5)cc3)ccc21 469033081 NMYFSXZORXHLCK-UHFFFAOYSA-N 441.531 4.387 0 50 IIAA O=C(NC[C@H]1COc2ccccc2C1)N[C@H](Cn1cnc2ccccc21)c1ccc(F)cc1 916197335 IZEDVLBRKCOWQU-FDDCHVKYSA-N 444.510 4.467 0 50 IIAA O=C(c1cn2c(Br)cnc2s1)N1CC[C@H]2CC[C@@H](C1)N2Cc1ccccc1 1875254911 DCKZKAZNASPTRE-CVEARBPZSA-N 445.386 4.037 0 50 IIAA O=C(N[C@H](CCO)C1CCOCC1)N[C@@H]1CCCC[C@H]1c1ccc(C(F)(F)F)cc1 1875260653 WVTRJUJDIHYRKV-XUVXKRRUSA-N 428.495 4.208 0 50 IIAA O=C(NC1CCN(C(=O)CCCCC(F)(F)F)CC1)c1cnc2c(F)cccc2c1 1875379840 YBGPFKXRCZSMKP-UHFFFAOYSA-N 425.426 4.217 0 50 IIAA CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC[C@@H]2c2cc(F)ccc2F)ccc1F 2325818719 UDVRBBSKALLZBG-GOSISDBHSA-N 440.487 4.158 0 50 IIAA CC1=C(C(=O)OCC(C)C)[C@@H](c2ccccc2Br)N2C(=O)CCSC2=N1 702589 VITPMTCZDPILKL-QGZVFWFLSA-N 437.359 4.299 0 50 IIAA COc1ccc(OC)c(NC(=O)C2=C(C)NC(=S)N[C@H]2c2cccc3ccccc23)c1 1142874 VQDTVZRIZYEGJT-QFIPXVFZSA-N 433.533 4.289 0 50 IIAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)c2ccccc2)cc1 1154906 LAFBPPYOLIHQFA-UHFFFAOYSA-N 428.485 4.058 0 50 IIAA O=C(Nn1c(S)nc2ccccc2c1=O)c1ccc(COc2ccc(F)cc2Cl)o1 2790845 MVQVJHNYBGOKEE-UHFFFAOYSA-N 445.859 4.034 0 50 IIAA CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1 2830835 BTFSDCQDRUIEKG-UHFFFAOYSA-N 432.542 4.259 0 50 IIAA O=C(COc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 2984153 CZFMUWFYXOIXCI-UHFFFAOYSA-N 434.876 4.297 0 50 IIAA O=C(N/C(=C\C=C/c1ccccc1)C(=O)N1CCCCC1)c1ccc(Br)o1 8720971 OEELOIOGWNDKGB-CKZLBQQWSA-N 429.314 4.382 0 50 IIAA O=C1NC(=O)[C@@](CCCc2ccccc2)(C2CCN(Cc3ccc4cccnc4c3)CC2)N1 11790215 WTJGCCPFVLPQDF-HHHXNRCGSA-N 442.563 4.048 0 50 IIAA CCCCNC(=O)c1cc(NC(=O)CC2CCCC2)cc2nc([C@@H]3CCCO3)n(C)c12 11790983 XFOBWWARKWCGKW-FQEVSTJZSA-N 426.561 4.474 0 50 IIAA CCn1c(CN2CCC[C@H](C(=O)Nc3ccc(-n4ccnc4C)cc3)C2)nc2ccccc21 11819402 HCFJMAKPFKTSKE-FQEVSTJZSA-N 442.567 4.401 0 50 IIAA CCN1CCC[C@H]1CNC(=O)c1cc(Cl)ccc1OC1CCN(C2CCCC2)CC1 11933144 IICMSWKYIHKMDD-FQEVSTJZSA-N 434.024 4.340 0 50 IIAA O=C(CCc1nnc(CCC2CCCCC2)o1)N1CCC(OCc2cccnc2)CC1 12308679 NMLIRNNGAFLZBX-UHFFFAOYSA-N 426.561 4.118 0 50 IIAA COc1cccc(OCc2cc(C(=O)NCC3(N4CCCCC4)CCCCC3)no2)c1 12595516 SZNRNBAOCHVIBR-UHFFFAOYSA-N 427.545 4.181 0 50 IIAA O=C(CN1Cc2ccccc2O[C@H](c2ccsc2)C1)NCc1cccc(-n2cccn2)c1 39380450 MXGHNBAIPGBWKC-DEOSSOPVSA-N 444.560 4.186 0 50 IIAA CC(=O)Nc1cccc(C(=O)N[C@@H]2CCCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)C2)c1 169755676 VINNBUMIEHXCLU-HXUWFJFHSA-N 437.931 4.087 0 50 IIAA COc1ccc2c(C)c(CCC(=O)N(C)[C@H]3CCCc4nc(C)sc43)c(=O)oc2c1 170624876 HVGPHXOIAZGSNS-IBGZPJMESA-N 426.538 4.344 0 50 IIAA CCN1Cc2ccc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)cc3)cc2C1 225701376 AQZRBHVNAOBWEX-UHFFFAOYSA-N 439.512 4.214 0 50 IIAA CCCC[C@@H]1CN(C(=O)c2cccc(OCC(=O)N3CCCCC3)c2)C[C@H](C(C)C)O1 1857736487 RBJLRDADTYSVGR-DHIUTWEWSA-N 430.589 4.134 0 50 IIAA CC[C@@H](Cc1ccccc1C)c1nc(-c2cscn2)nn1[C@@H]1CCCS(=O)(=O)C1 1875348476 SBUMPMNPQLHEMC-FUHWJXTLSA-N 430.599 4.196 0 50 IIAA O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)N1CC[C@H](S(=O)(=O)N2CCCC2)C1 2325735549 ONMUKEZOGAURNS-FQEVSTJZSA-N 449.960 4.164 0 50 IIAA Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccc(OC(F)(F)F)cc2)c(C)c1 1068092 SZPJIMIRLPRJTM-UHFFFAOYSA-N 437.447 4.217 0 50 IIAA Cc1cccc(C)c1NC(=O)CSc1nnnn1-c1ccc(OC(F)(F)Cl)cc1 1079661 YSYXBOJDSRQFKJ-UHFFFAOYSA-N 439.875 4.178 0 50 IIAA CN(c1cccc(NC(=O)CSCc2c(Cl)cccc2Cl)c1)S(C)(=O)=O 1131804 YJEKEAIOSDUWBI-UHFFFAOYSA-N 433.382 4.261 0 50 IIAA COc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c2ccccc12 1421221 QUDYEKPIIFPPAI-UHFFFAOYSA-N 430.957 4.321 0 50 IIAA CN1c2ccccc2[C@@H](NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O 1846165 JICJBGPOMZQUBB-OAQYLSRUSA-N 436.961 4.193 0 50 IIAA biogenic,world CCN(CC)C(=O)CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 3005447 WMLIGISNTIAQBK-UHFFFAOYSA-N 443.396 4.095 0 50 IIAA CC(C)(C)OC(=O)N[C@@H](CCC(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21 6882720 KSYVYHUPZNONJS-FQEVSTJZSA-N 425.481 4.100 0 50 IIAA in-vitro CCc1c(C(=O)NCc2ccccc2C(F)(F)F)c(=O)cc(C)n1C[C@@H]1CCCN1CC 12219155 RHJDYPUNSNTBNV-SFHVURJKSA-N 449.517 4.152 0 50 IIAA CC(C)Cc1ccc(C(=O)N2CCC3(CC2)C[C@H]3C(=O)NCCCc2ccncc2)cc1 12245046 QILVCAKVYCLHCH-DEOSSOPVSA-N 433.596 4.271 0 50 IIAA COc1ccc(C(=O)N(CC2CCN(Cc3ccccc3F)CC2)C[C@@H]2CCCO2)cc1 15078470 OZKKHRYQHHDOJK-DEOSSOPVSA-N 440.559 4.368 0 50 IIAA Cc1cc(C)cc(NC(=O)Cn2nc(-c3ccc(C)c(NC(=O)C(C)C)c3)ccc2=O)c1 16625162 VBBWKIKYRFNZLO-UHFFFAOYSA-N 432.524 4.069 0 50 IIAA COc1ccccc1Cn1cnc2sc3c(c2c1=O)CC[C@H](NCCc1ccccc1)C3 20272106 LPWFGZIHUQZZAU-FQEVSTJZSA-N 445.588 4.205 0 50 IIAA COc1ccc(/C=C(/NC(=O)c2ccc(Cl)cc2)C(=O)NCc2ccco2)cc1OC 35302398 HBPOAHDMQOIWNN-XDHOZWIPSA-N 440.883 4.038 0 50 IIAA O=C(NCc1nc(-c2ccccc2Cl)no1)C1CCN(Cc2ccccc2F)CC1 67604612 ZASSDPHHCVVYHB-UHFFFAOYSA-N 428.895 4.058 0 50 IIAA CC(C)n1cc(CCC(=O)Nc2ccc3c(c2)C(=O)N2CCC[C@@H]2C(=O)N3)c2ccccc21 206254077 DMNUXGZTAQZPKO-HSZRJFAPSA-N 444.535 4.350 0 50 IIAA C[C@]12CCC(=O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](C(=O)COC(=O)CCC(=O)O)CC[C@H]12 253527855 KLRNMIUKAXHHFS-CQAZSPEPSA-N 432.557 4.192 0 50 IIAA CC1(C)CC[C@H](NC(=O)N2C[C@H](C[C@H]3COCC(=O)N3)c3ccccc32)c2ccccc21 489183103 GFTSTCLHBPFEAW-SPEDKVCISA-N 433.552 4.018 0 50 IIAA CC(=O)c1[nH]c(C)c(C(=O)N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1C 952989295 IHGCHLLNQSIFJT-UHFFFAOYSA-N 442.869 4.254 0 50 IIAA O[C@@H]1CCCN(c2ccnc(NC3CCN(Cc4ccc(-c5ccccc5)cc4)CC3)n2)C1 1704297048 DROKAPNUXZDDJV-RUZDIDTESA-N 443.595 4.181 0 50 IIAA NC(=O)c1ccc(NCC(=O)Nc2ccc(Nc3ccc(OC(F)(F)F)cc3)cc2)cc1 2325738943 ISJPOOMLAFQCTJ-UHFFFAOYSA-N 444.413 4.478 0 50 IIAA COc1ccccc1N(CC(=O)Nc1ccccc1Cl)S(=O)(=O)c1ccccc1 652501 QNDINFYRCFHUTA-UHFFFAOYSA-N 430.913 4.183 0 50 IIAA COCc1oc2c(cc(NS(=O)(=O)c3ccc(F)cc3)c3ccccc32)c1C(=O)OC 911342 ABBLCSXVAJZPHU-UHFFFAOYSA-N 443.452 4.459 0 50 IIAA CCn1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nc2ccccc2c1=O 1127743 OFZNWIUINOCFDR-UHFFFAOYSA-N 429.545 4.414 0 50 IIAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4cn(C)nc4C)cc3n2)s1 2788581 HPQPGKPOIKMJLG-UHFFFAOYSA-N 448.474 4.011 0 50 IIAA COc1cccc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)c1OC 12028686 XTRQHCPBISGDOV-REIDKSKDSA-N 426.944 4.295 0 50 IIAA O=C(NCc1ccccn1)c1cc2cc(C3(O)CCN(Cc4ccsc4)CC3)ccc2o1 12152909 XLFYYNIPNGSGRJ-UHFFFAOYSA-N 447.560 4.303 0 50 IIAA CC(C)CN(C)C(=O)c1cn(C2CCCC2)cc(C(=O)N[C@@H](C)Cc2ccsc2)c1=O 12219194 WWMROEIRDFTUHL-KRWDZBQOSA-N 443.613 4.114 0 50 IIAA O=C(CC[C@H]1CCCN(C(=O)CSc2ccccc2)C1)NCc1ccc(F)c(F)c1 15064930 AESQLKZRLCPMRP-QGZVFWFLSA-N 432.536 4.392 0 50 IIAA COc1c(C)cc(Br)cc1C(=O)NC(=S)NC12CC3CC(CC(C3)C1)C2 16362065 GSSSNNPYJXAWHA-UHFFFAOYSA-N 437.403 4.339 0 50 IIAA O=C(N[C@@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl)c1ccccc1F 19891616 XUDBPQQQXDMIEI-AWEZNQCLSA-N 438.714 4.378 0 50 IIAA COc1ccc(Nc2cc(N3CCOCC3)nc(-c3ccc(Br)cc3)n2)cc1 23114650 JOCRSDDVNKUAIM-UHFFFAOYSA-N 441.329 4.495 0 50 IIAA COc1ccc(CCN2CCC[C@@H](CN(C)CC3=Cc4cccc(OC)c4OC3)C2)cc1 55131807 QPIGYWBQQPIOPJ-QFIPXVFZSA-N 436.596 4.366 0 50 IIAA Cc1cc(Br)ccc1NC(=O)C1CCN(c2cc(C(F)(F)F)ncn2)CC1 169772383 CXGZNOWFPSMGFA-UHFFFAOYSA-N 443.267 4.421 0 50 IIAA CC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=Cc3cc(Cl)ccc3N1[C@H]2C(=O)c1cccs1 245255498 IXPWLDCQXLRQGW-SDVLLTEKSA-N 440.952 4.268 0 50 IIAA COC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@@]12C 257346986 KQUNCCJVTCFGQE-JMJUXQCLSA-N 434.573 4.292 0 50 IIAA Cc1c(OCC(=O)Nc2ccc(Br)cc2F)c(=O)ccn1CCC(C)C 263588257 QXAIZKZVEWYWHJ-UHFFFAOYSA-N 425.298 4.122 0 50 IIAA CCO[C@H](C)c1nc(-c2cc(N3CCC(O)CC3)ccn2)n(-c2c(C)cccc2CC)n1 1875348832 DJTXWHZQEJMOBO-GOSISDBHSA-N 435.572 4.259 0 50 IIAA O=C(Cc1csc(-c2cnccn2)n1)N1CCC[C@@H]1Cc1ccccc1Br 2325826492 CFYSRQYMMWWLKI-MRXNPFEDSA-N 443.370 4.139 0 50 IIAA Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)N3CCc4ccccc4C3)cc2)cc1 1065626 WJZCVBISZVWBGS-UHFFFAOYSA-N 434.561 4.313 0 50 IIAA COc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(C)c2ccccc21 1155724 MXFBBAZOZQMYPE-MSVKLTOBSA-N 437.495 4.469 0 50 IIAA O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccco1)N2)N1CCN(c2ccccc2)CC1 9411015 IBWUFYINTBUFDI-LPHOPBHVSA-N 445.445 4.099 0 50 IIAA Cc1cc(C)c(C(=O)N(CC2CCN(C3Cc4ccccc4C3)CC2)C[C@H]2CCCO2)o1 12026372 DFWLBCJPMBIWPI-RUZDIDTESA-N 436.596 4.397 0 50 IIAA CCc1ccc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)CSC)[C@@H]3OC)cc1 12282040 SZXZMSFOQKLCAY-RPBOFIJWSA-N 438.637 4.332 0 50 IIAA Cn1c(CCNC(=O)c2cccc(-c3cccc(F)c3)c2)nnc1SCc1ccccn1 15072017 HEJIMJZMZPNTAQ-UHFFFAOYSA-N 447.539 4.281 0 50 IIAA O=C(Cc1ccc(F)cc1)Nc1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1 15931198 DRRKPMAHZPLAIH-UHFFFAOYSA-N 442.556 4.254 0 50 IIAA Cc1c(C(=O)N2CCN(C(C)C)CC2)sc2ncnc(N[C@@H](C)c3cccs3)c12 20256864 XACOAXWRIKAULA-HNNXBMFYSA-N 429.615 4.401 0 50 IIAA CCn1ccc(CN(CCc2c[nH]c3ccccc23)S(=O)(=O)c2ccc(Cl)cc2)n1 20608276 FTZYVMHZVCDBEE-UHFFFAOYSA-N 442.972 4.471 0 50 IIAA CO[C@H](C(=O)Nc1ccnn1C1CCN(CCCc2ccccc2)CC1)c1ccccc1 20774571 NTMJGOXSKULUQC-VWLOTQADSA-N 432.568 4.479 0 50 IIAA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C(=O)O)c2C(N)=O)C1 239038773 DXCGBDPTXJYQOF-OXQIDUKASA-N 444.597 4.240 0 50 IIAA Cc1cc(C)c(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(O)cc4)[C@H]3C2=O)c(C)c1 239386726 QDYNHOKMRBDKAV-YFNKSVMNSA-N 428.488 4.369 0 50 IIAA Cc1cc(-c2cccc(Cl)c2)ccc1NC(=O)NC[C@H]1CCC[C@@]12NC(=O)N(C)C2=O 752668647 HQCBFOJCDOTJJZ-UZUQRXQVSA-N 440.931 4.157 0 50 IIAA O=C(OCCCCCn1cncn1)c1cccnc1Oc1ccc(Br)cc1 2325729116 KLLASNXTOMSTQC-UHFFFAOYSA-N 431.290 4.255 0 50 IIAA C[C@H]1CCc2c(sc(NC(=O)C[C@H](C)n3cc(Br)cn3)c2C(=O)O)C1 2325841318 OHPXALFRJIVXFO-UWVGGRQHSA-N 426.336 4.120 0 50 IIAA C[C@H](NC(=O)Cc1ccc(CNc2nccs2)s1)[C@@H](O)c1c(F)cccc1Cl 2325860289 BIWCXYMCLCMFNK-BBATYDOGSA-N 439.965 4.390 0 50 IIAA CN(Cc1nc(C(F)(F)F)cs1)C(=O)[C@H]1CC(c2cccc(Br)c2)=NO1 2325879941 NEIKLXTYZRBSQN-GFCCVEGCSA-N 448.264 4.076 0 50 IIAA CCCc1cc(=O)[nH]c(SCc2cccc(CSc3nc(CCC)cc(=O)[nH]3)c2)n1 934674 UBUPYFZMVJKEJB-UHFFFAOYSA-N 442.610 4.343 0 50 IIAA Cn1c(SCC(=O)NCc2cccnc2)nnc1-c1sc2ccccc2c1Cl 948022 GQTXCWFCGUYABV-UHFFFAOYSA-N 429.958 4.154 0 50 IIAA COc1cc2c(cc1OC)CN(C(=O)C(=O)c1c(-c3ccccc3)cc3ccccn13)CC2 1774892 FXZUFTUKTFBYBC-UHFFFAOYSA-N 440.499 4.391 0 50 IIAA O=C(OC[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@@H]12)c1ccccc1 2151246 NUFDHWUEKBIADG-YKZCJQPKSA-N 444.524 4.089 0 50 IIAA biogenic CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccccc3)[C@H](c3cccs3)C2)c1 9126940 ZPSFVDJINHRFPU-IBGZPJMESA-N 425.535 4.111 0 50 IIAA COCCN(Cc1cc(OC)ccc1OC)CC1CCN(Cc2ccccc2F)CC1 11771081 OBGIEODUEYKAIW-UHFFFAOYSA-N 430.564 4.204 0 50 IIAA OC(c1ccccc1)(c1ccccc1)C1CCN(Cc2nc(-c3ccccn3)no2)CC1 11812788 ZLKSUDXSNAHMOU-UHFFFAOYSA-N 426.520 4.280 0 50 IIAA CC(=O)c1ccc(OCC(=O)N[C@@H]2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)cc1 11874533 UGOVCIUWNZRQBZ-JOCHJYFZSA-N 435.499 4.423 0 50 IIAA O=C1NC(=O)[C@](CCCc2ccccc2)(C2CCN(Cc3c(F)cccc3Cl)CC2)N1 11881060 QVRJCGSBCQHANF-DEOSSOPVSA-N 443.950 4.292 0 50 IIAA CN(Cc1sc(N(C)C)nc1Cl)C[C@@H]1CCCN(CCc2ccc(F)cc2)C1 11933433 NTSWMXXZHBXDHK-KRWDZBQOSA-N 425.017 4.388 0 50 IIAA Cc1ccccc1CN1CCC2(CC[C@@H](CNC(=O)c3ccc(-n4cccn4)cc3)O2)CC1 12056512 YSYYOVYYDHCKLO-VWLOTQADSA-N 444.579 4.124 0 50 IIAA O=C(CCCc1ccccc1)Nc1ccnn1C1CCN(C2CSCCSC2)CC1 12588321 PAZVTUKVFGJSAF-UHFFFAOYSA-N 444.670 4.330 0 50 IIAA CCCOc1ccc(N2C(=O)C[C@H](N3CCC(c4nc5ccccc5o4)CC3)C2=O)cc1 13153157 RCDDSJPWSHTDAP-NRFANRHFSA-N 433.508 4.128 0 50 IIAA CC(C)CN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1ccsc1)CC2 14533794 KQRSIWSEQZDRIC-UHFFFAOYSA-N 440.613 4.031 0 50 IIAA O=C(NCc1cccnc1)c1cc2cc(C3(O)CCN(Cc4ccsc4)CC3)ccc2o1 14985881 WXRUHXFVLKNFQI-UHFFFAOYSA-N 447.560 4.303 0 50 IIAA O=C(c1ccccc1CCc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 19309175 KHDGNHSCQGKFLJ-UHFFFAOYSA-N 428.532 4.159 0 50 IIAA COc1cc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C)c3n2)ccc1OC(F)F 20603362 JXKBEOLBLAUPFR-UHFFFAOYSA-N 433.358 4.287 0 50 IIAA O=c1c2cnc3nc(C4CCCCC4)nn3c2ccn1-c1cccc(OC(F)(F)F)c1 71375655 CKPPENINEQLLOR-UHFFFAOYSA-N 429.402 4.375 0 50 IIAA Cc1ccc(Nc2ccc(N3CCN(C(=O)Nc4ccc(C)cc4Cl)CC3)nn2)nc1 72140555 SWWAGCYPHGFOJA-UHFFFAOYSA-N 437.935 4.240 0 50 IIAA CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1 101686092 VFGWROAWVBPIOK-WJPUGNRLSA-N 432.973 4.225 0 50 IIAA O=C(NCc1noc(-c2cccc(Br)c2)n1)c1ccc(OCC2CC2)cc1 225740323 XTPHVMCZPPSBSG-UHFFFAOYSA-N 428.286 4.218 0 50 IIAA O=C(COc1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)c1ccc(Cl)cc1 239038477 DGOVMYSXRBQODL-OPZHZCDLSA-N 433.891 4.159 0 50 IIAA COc1ccc(Br)c(NC(=O)NC[C@@H](NCc2ccccc2)C(F)(F)F)c1 240465775 GADWWFWJLIFKEZ-MRXNPFEDSA-N 446.267 4.300 0 50 IIAA Cc1ccc2cc(CNCCN3CC[C@@H](c4ccccc4C)C3)c(N3CCOCC3)nc2c1 952985446 DLXGMZLFSAJIAS-XMMPIXPASA-N 444.623 4.267 0 50 IIAA CCc1cccc2c(C(=O)CN(C)CC3CCN(C[C@@H](O)c4ccccc4)CC3)c[nH]c12 1875256239 GJIDLAPWUHBXAM-RUZDIDTESA-N 433.596 4.290 0 50 IIAA CS(=O)(=O)c1cccc(-c2nc(-c3cc(Cl)cc4c3OCC4)n(C34CC(C3)C4)n2)c1 1875348504 TUXWOSXUPXYDQU-UHFFFAOYSA-N 441.940 4.113 0 50 IIAA Fc1cc(I)cc(F)c1CN(CCc1ccccc1)[C@@H]1CCOC1 2325870008 FTTHYXZHELTWJS-MRXNPFEDSA-N 443.275 4.403 0 50 IIAA Cc1nnc2sc(-c3ccccc3NC(=S)NC(=O)c3cc4ccccc4o3)nn12 2365407 KBDVVYYVZWEWFM-UHFFFAOYSA-N 434.506 4.034 0 50 IIAA CCOC(=O)c1sc(NC(=O)CCCOc2ccc(Cl)cc2C)c(C(N)=O)c1C 2736343 XZWCUHZTKSTLRL-UHFFFAOYSA-N 438.933 4.092 0 50 IIAA O=C(COc1ccc(F)cc1)Nc1ccc2cnn(C(=O)COc3ccc(F)cc3)c2c1 2750030 SGHGASBQSPBBPO-UHFFFAOYSA-N 437.402 4.051 0 50 IIAA CC(C)C(=O)N(Cc1ccco1)Cc1cc2cc3c(cc2nc1N1CCOCC1)CCC3 12166855 XANUEOMEPNYBHY-UHFFFAOYSA-N 433.552 4.338 0 50 IIAA COCc1c(C(=O)NCc2ccsc2)c(=O)cc(C)n1CCc1ccccc1Cl 12190921 MAVKPZSIUDEILF-UHFFFAOYSA-N 430.957 4.191 0 50 IIAA CCOc1ccccc1CN1CCC(n2nccc2NC(=O)[C@H](OC)c2ccccc2)CC1 12297627 FMYNOKRZMWGFLE-RUZDIDTESA-N 448.567 4.445 0 50 IIAA CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)c2ccccc2SC)CC1 12591114 VUKOZPOEOHXNRX-UHFFFAOYSA-N 427.566 4.445 0 50 IIAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccccc1)C1CCN(C(=O)CCc2ccco2)CC1 15000101 IHXJHHVUJAXLQA-AREMUKBSSA-N 448.611 4.236 0 50 IIAA COCc1nn2c(ncc3c(=O)n(CCc4ccccc4)ccc32)c1-c1ccc(F)cc1 40397094 KXURYZANQHPZKE-UHFFFAOYSA-N 428.467 4.239 0 50 IIAA CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccc(F)cc3)[C@@H](c3ccsc3)C2)cc1 170618375 VFGJOSMWTHNRCV-HXUWFJFHSA-N 443.525 4.250 0 50 IIAA Cc1nc(C(=O)Nc2ccccc2OC(F)(F)F)nn1-c1ccc(OC(F)F)cc1 261490532 DYSYOFYOWGZKJW-UHFFFAOYSA-N 428.317 4.328 0 50 IIAA Cc1nc(-c2ccccc2)ncc1C(=O)N[C@H]1CC2(CCN(C)CC2)Oc2ccccc21 480807365 WMZVRNAEBRXGRE-QFIPXVFZSA-N 428.536 4.170 0 50 IIAA COC(=O)[C@@H](NC(=O)c1cccnc1OCc1ccccc1F)c1ccc(Cl)c(F)c1 1356577005 SPSTUEMOTQQTQY-IBGZPJMESA-N 446.837 4.236 0 50 IIAA COc1ccc(-c2cc3nc[nH]c(=N[C@@H]4CCN(Cc5ccccc5)C4=O)c3s2)cc1 1875257143 XBUQXWDKWNEPBK-LJQANCHMSA-N 430.533 4.002 0 50 IIAA COc1ccc(C(=O)N2N=C(C)C[C@@]2(O)C(F)(F)F)cc1COc1ccc(Cl)cc1 655828 RQSPXSWBFMZVSG-LJQANCHMSA-N 442.821 4.400 0 50 IIAA O=C(COc1ccc(Cl)cc1)Nc1cccc(NC(=O)COc2ccc(Cl)cc2)n1 673435 YWFNFYOPSURCEJ-UHFFFAOYSA-N 446.290 4.423 0 50 IIAA COc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 683406 PJGJVCZJYVJMII-UHFFFAOYSA-N 444.940 4.178 0 50 IIAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4cccc(O)c4)c3n2)cc1 862881 WNOKREAQMPPDEU-UHFFFAOYSA-N 428.370 4.382 0 50 IIAA CCOc1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)cc1 1232189 AOIGZBVDVHSAQW-MRXNPFEDSA-N 446.787 4.498 0 50 IIAA COc1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)cc1 1446588 SHOXLNCYUCNMQA-INIZCTEOSA-N 446.787 4.416 0 50 IIAA CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2cc1OS(C)(=O)=O 2094841 FCFQTBQMNZEGLB-UHFFFAOYSA-N 444.505 4.221 0 50 IIAA biogenic O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCC3)Nc1ccccc1 2879187 NFIWQUPVQIMGIU-UHFFFAOYSA-N 437.546 4.319 0 50 IIAA C[C@H](NC(=O)c1cc(-c2ccccn2)nc2ccc(Br)cc12)[C@@H]1CCCO1 6427565 HQROLVLIUKWAKJ-RBZFPXEDSA-N 426.314 4.357 0 50 IIAA CCOc1ccccc1CN1CCC[C@H](CCC(=O)NCc2ccc(OC)cc2OC)C1 11818483 KDMOYRSXZCEQJB-HXUWFJFHSA-N 440.584 4.411 0 50 IIAA COc1cccc(CN2C[C@@H](C(=O)N3CCC4(C=Cc5ccccc54)CC3)CCC2=O)c1 12707940 CJLYBOKRSYVSGI-QFIPXVFZSA-N 430.548 4.021 0 50 IIAA COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cnc(C)cn2)c1OC 12835540 BDGIKKUKKALYTC-QHCPKHFHSA-N 428.492 4.071 0 50 IIAA COc1ccc(-n2ncc([C@@H](C)NS(=O)(=O)c3ccccc3C(F)(F)F)c2C)cc1 14979974 NYIIEMLHQPBLOJ-CYBMUJFWSA-N 439.459 4.248 0 50 IIAA Cc1nccnc1-c1ccc(CC(=O)N[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1 43206947 OURCOVUGQRXRTE-CQSZACIVSA-N 430.430 4.208 0 50 IIAA in-vitro Cc1nc2ccccn2c1-c1nnc2sc(COc3ccc(Br)cc3)nn12 227143473 YKLDADKATHBGJI-UHFFFAOYSA-N 441.314 4.150 0 50 IIAA C[C@@H]1CC[C@H](O)[C@H]([C@@H]2CCCCN2Cc2csc(-c3ccc(S(C)(=O)=O)cc3)n2)C1 252489387 JPUUZIVPOXBCIV-SEPFQZFQSA-N 448.654 4.365 0 50 IIAA COC[C@H]1CCCN(S(=O)(=O)N(Cc2cc(C)c(OC)cc2C)C2CCCCC2)C1 1506401892 KNFQKBLNDHDUHV-FQEVSTJZSA-N 438.634 4.050 0 50 IIAA CCOc1cc(CN2C[C@H](Cc3ccnc4ccccc34)[C@@H](O)C2)c(Cl)cc1OC 1616079005 VEMRZZGAHIDESH-AVRDEDQJSA-N 426.944 4.331 0 50 IIAA CC[C@@H](C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 676843 KVOITWAARPPUJP-OAHLLOKOSA-N 445.566 4.475 0 50 IIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)c2ccc(C)cc2)cc1 1147007 BGLHFTSKXNSBPI-UHFFFAOYSA-N 438.549 4.454 0 50 IIAA COC(=O)c1cccc(N2C(=O)c3ccc(Oc4ccc(NC(C)=O)cc4)cc3C2=O)c1 1517393 YJXOZGDEBJKSFG-UHFFFAOYSA-N 430.416 4.025 0 50 IIAA O=C(c1ccc(C[S@@](=O)Cc2ccc(Cl)cc2)o1)N1CCN(c2ccccc2)CC1 9115820 TWIIWGLXTWQGOO-SSEXGKCCSA-N 442.968 4.344 0 50 IIAA CCOc1ccc2nc(N3CCC(N4CCC([C@H](O)C(C)C)CC4)CC3)nc(C)c2c1 12004233 CVXZSGWURFVBHK-XMMPIXPASA-N 426.605 4.035 0 50 IIAA CN(Cc1ccco1)C(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O 12037413 OPMAOBRSWDSIKS-HHHXNRCGSA-N 442.515 4.154 0 50 IIAA CCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(C(=O)CCc2cccc(OC)c2)C1 12202659 AFCWCFHCKHAXGS-VWLOTQADSA-N 445.506 4.321 0 50 IIAA COC(=O)[C@]1(Cc2ccccc2)C(=O)O[C@@H](c2ccc(Br)cc2)C(C)(C)C1=O 12384118 LLBZRXAOWWABSN-HTAPYJJXSA-N 445.309 4.044 0 50 IIAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)N(C)[C@@H](C)c2ccncn2)c1 12387430 DITUPSMNFMXFRU-SFHVURJKSA-N 438.572 4.104 0 50 IIAA CC(=O)c1cc(C(=O)N2CCC[C@H](CCC(=O)NCc3ccc(F)c(F)c3)C2)cs1 12835598 IDLLQLBKDCSVEZ-OAHLLOKOSA-N 434.508 4.178 0 50 IIAA CC[C@H](C)n1cc(C(=O)NCc2cc(F)ccc2C)c(=O)c(C(=O)N2CCCCCC2)c1 15000006 NLMADGDKLUPYOF-SFHVURJKSA-N 441.547 4.213 0 50 IIAA COc1ccc(CN2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c(OC)c1OC 19552785 ZBMRJALIRCKUGH-UHFFFAOYSA-N 446.547 4.337 0 50 IIAA CC(=O)N1CCN(c2cccc(NC(=O)c3c4c(nc5ccccc35)CCC4)c2C)C1=O 239359530 AENIJTZLMDMKOV-UHFFFAOYSA-N 428.492 4.073 0 50 IIAA Cc1ccc(CN(C)C(=O)c2cc(Cl)cc(C(=O)N(C)Cc3ccc(C)o3)c2O)o1 253425226 RETWUNVPBKJVCS-UHFFFAOYSA-N 430.888 4.393 0 50 IIAA CCCC1(C(=O)NC[C@@H](NC(=O)c2cncc3nc[nH]c23)c2ccc3ccccc3c2)CC1 1875358809 KPZNQNFQPSIVOM-OAQYLSRUSA-N 441.535 4.279 0 50 IIAA COc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nc3ccccc3c2=O)cc1 633498 SKUAYCYLZBWDPX-UHFFFAOYSA-N 435.480 4.264 0 50 IIAA CCOc1cc(C(=O)NC(=S)Nc2ccc(N(C)C)cc2)cc(OCC)c1OCC 724553 CTKKRPKBMOWXGD-UHFFFAOYSA-N 431.558 4.076 0 50 IIAA CN(C)C(=O)c1ccc(-c2nnc(OCc3nc4ccccc4n3C)c3ccccc23)cc1 801989 BTYXJAKVYJFPBW-UHFFFAOYSA-N 437.503 4.464 0 50 IIAA CCc1ccccc1N(CC(=O)Nc1ccc(F)cc1F)S(=O)(=O)c1ccccc1 1142735 LECFYECADNVXGT-UHFFFAOYSA-N 430.476 4.361 0 50 IIAA Cc1c(C(N)=O)sc(NC(=O)Cc2c(Cl)cccc2Cl)c1C(=O)OC(C)C 2807429 HUSVUIYQIJYDMT-UHFFFAOYSA-N 429.325 4.209 0 50 IIAA O=C(O)c1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3)ccc2Cl)c1 6073413 GWBNCDFIBFXWOQ-UHFFFAOYSA-N 430.869 4.091 0 50 IIAA COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(F)cc4)cc3)CC2)cc1 9190352 MFYUJRHTMWBHEB-UHFFFAOYSA-N 433.483 4.049 0 50 IIAA Cc1ncc2c(c1CNC(=O)c1ccccc1F)CCN(C(=O)c1cccc(Cl)c1)C2 11787838 CKKLFVRHLRJBSS-UHFFFAOYSA-N 437.902 4.311 0 50 IIAA O=C(c1cccc(-c2cn[nH]c2)c1)N1CC[C@]2(CCCN(Cc3ccc(F)c(F)c3)C2)C1 11953250 ZDBZQIJYSAKZPP-VWLOTQADSA-N 436.506 4.483 0 50 IIAA O=C(NCCCc1ccncc1)[C@H]1CC12CCN(C(=O)c1cccc3ccccc13)CC2 12160655 IJLZHJRWECHSHO-XMMPIXPASA-N 427.548 4.226 0 50 IIAA CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C(=O)[C@H](c1cccc(F)c1)N(C)C 12459728 YWIUAURUDHWMNR-DEOSSOPVSA-N 446.010 4.495 0 50 IIAA CN(Cc1cccc(OCCCNC(=O)[C@H]2COc3ccccc3O2)c1)C1CCCCC1 14880003 JUKRNRQOSMBDOO-RUZDIDTESA-N 438.568 4.176 0 50 IIAA Cc1c(CN[C@H]2CCCN(Cc3ccc(CC(C)C)cc3)C2)c(=O)n(-c2ccccc2)n1C 20234707 GWRHBECGUVLAJA-VWLOTQADSA-N 446.639 4.437 0 50 IIAA COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSC(=S)N2CCCC2)cc1 21751157 SPLSRWZILGNPAV-NRFANRHFSA-N 439.606 4.487 0 50 IIAA CSc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c2ccc(C)cc2)cc1 101427691 GRJPOTCYEIKZDS-NPPFBWRTSA-N 444.622 4.217 0 50 IIAA CN(C(=O)N1CCC[C@@H](c2nncn2C2CC2)C1)c1ccc(Br)cc1Cl 225645036 ROYRZFQTCRAMJR-GFCCVEGCSA-N 438.757 4.465 0 50 IIAA O=S(=O)(c1ccc(-c2cc(C(F)(F)F)n[nH]2)o1)N1CCCC[C@@H]1c1nccs1 1506405078 UVKSWQAVXIFCKU-LLVKDONJSA-N 432.449 4.061 0 50 IIAA CC(C)Nc1ncc(CN2C[C@H](c3ccc4c(c3)OCO4)O[C@H](c3ccccc3)C2)cn1 1875241186 QDBGCEQUGZMSAR-BJKOFHAPSA-N 432.524 4.340 0 50 IIAA COc1ccc(C(=O)NC2CC3(CCN(C(=O)c4cn(C)c5ccccc45)CC3)C2)cc1 1875326293 OWOURSFCOUAORJ-UHFFFAOYSA-N 431.536 4.002 0 50 IIAA CCc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccccc2)cc1 1116032 DUBDTGFNYVAABT-UHFFFAOYSA-N 434.561 4.029 0 50 IIAA COc1cc(Cl)c(C)cc1NC(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 1124085 ZKFIIVJJGDZRRW-UHFFFAOYSA-N 432.929 4.069 0 50 IIAA Cc1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)c1C 1178178 ZLRPAVMVMDGABU-UHFFFAOYSA-N 426.513 4.272 0 50 IIAA COc1ccc(C2=N/C(=C/c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)C(=O)O2)cc1 2818565 ASAYYCGWQQSTQI-PXLXIMEGSA-N 449.484 4.116 0 50 IIAA O=C(Nc1ccccc1C(=O)O)c1cccc(NC(=O)c2ccc(Br)o2)c1 4259043 PECBRPNADQVJKH-UHFFFAOYSA-N 429.226 4.245 0 50 IIAA COCCNC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2 9780878 PDUAIQSYECUBEX-JSGCOSHPSA-N 437.249 4.226 0 50 IIAA Cc1cnc(C)c(-c2cc(F)cc3c2O[C@H](CNC(=O)Cc2c[nH]c4ccccc24)C3)n1 12130740 VKAFNDYRMNTTMH-IBGZPJMESA-N 430.483 4.043 0 50 IIAA CS(=O)(=O)c1ccc(-c2cccc3c2O[C@H](CNC(=O)CC2=CCCCC2)C3)cc1 12219086 JCYDSOZBRXLNOR-FQEVSTJZSA-N 425.550 4.067 0 50 IIAA C[C@@H](c1ccco1)N(C)Cc1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)c(=O)[nH]1 14959771 JDPFLDTWRIJWDT-AWEZNQCLSA-N 433.430 4.110 0 50 IIAA O=C1C[C@@H](C(=O)NCCN2Cc3ccccc3O[C@H](c3ccsc3)C2)c2ccccc21 19938965 RIEMAORHGKLVAL-QPPBQGQZSA-N 432.545 4.170 0 50 IIAA CCN(CC)[C@@H]1CCN(Cc2c(C(=O)N3CCCCCCC3)nc3ccc(Cl)cn23)C1 22918693 UXBXUFJPKWKPHO-HXUWFJFHSA-N 446.039 4.310 0 50 IIAA CCCCOc1ccc(-c2nc3s/c(=C/C4=Cc5ccccc5O[C@H]4C)c(=O)n3n2)cc1 26503199 AWIUCVZCBWPXQG-PZBNQXIHSA-N 445.544 4.361 0 50 IIAA COCc1nn2c(nnc3c(=O)n(Cc4ccccc4Cl)ccc32)c1-c1ccc(F)cc1 40392128 CBBOEFIETQQWLL-UHFFFAOYSA-N 449.873 4.093 0 50 IIAA O=C(C[C@H](NC(=O)c1ccc(O)cc1)c1ccccc1)Nc1cc(C(F)(F)F)cnc1O 436906468 DHTICMAVRHLNES-KRWDZBQOSA-N 445.397 4.012 0 50 IIAA C[C@H](NC(=O)NCc1ccnc(Oc2ccccc2F)c1)c1ccc2c(c1)CCC(=O)N2 494688139 SFKLRNLBSYCNDG-HNNXBMFYSA-N 434.471 4.458 0 50 IIAA CC(=O)N[C@H](CC(=O)N(CC[C@H](O)c1ccccc1)Cc1ccccc1)c1cccs1 1875334331 KGWXDAXJDGODTE-PKTZIBPZSA-N 436.577 4.468 0 50 IIAA O=C(C[C@H]1Sc2ccc(Cl)cc2NC1=O)Nc1ncc(C[C@@H]2CCCOC2)s1 1875336959 LMGRUWIJJJLZCI-MEDUHNTESA-N 437.974 4.207 0 50 IIAA CN1C(=O)COc2ccc(NC(=O)c3cc(-c4ccccc4)nc4onc(C5CC5)c34)cc21 2325748897 MTPKJIZWTMFWMN-UHFFFAOYSA-N 440.459 4.375 0 50 IIAA O=C1[C@H](N2CCN(c3cccc(OC(F)F)c3)CC2)CCN1[C@H]1CCCc2ccccc21 2325827292 BIXGDPVURMZUNN-XZOQPEGZSA-N 441.522 4.089 0 50 IIAA Cc1c(NC(=O)c2cnc3c(C)cccn23)cccc1C(=O)N1CCc2sccc2C1 2325873934 ZKASOTVZJYZQEI-UHFFFAOYSA-N 430.533 4.463 0 50 IIAA CCc1ccc(C(=O)N=[S@@]2(=O)CCCN(C(=O)C(C)(C)c3ccc(C)cc3)CC2)s1 2332238973 SDQJLTWTBQKXBP-SSEXGKCCSA-N 446.638 4.437 0 50 IIAA COc1cc2c(cc1OC)C1(CCN(C(=O)c3sc(C(C)C)nc3C)CC1)OCC2 2356165199 XWXUYJJGSWWRNZ-UHFFFAOYSA-N 430.570 4.296 0 50 IIAA COc1ccc(OC)c(C(=O)C[C@@]2(O)C(=O)N(C/C=C/c3ccccc3)c3ccccc32)c1 1059177 BVTBTEOQSKIQDO-HSDHKRTLSA-N 443.499 4.224 0 50 IIAA Cc1ccc(CN(CC(=O)N2CCCCC2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 1112783 ZUGRPNIVJAKTKA-UHFFFAOYSA-N 428.598 4.124 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)Cc2ccccc2)cc1 1175293 XGYCJRTUNRZHSA-UHFFFAOYSA-N 428.941 4.478 0 50 IIAA O=C(/C=C/c1c(F)cccc1Cl)NCCNC(=O)/C=C/c1c(F)cccc1Cl 2767829 GYGSFWJWIKPDGZ-FIFLTTCUSA-N 425.262 4.231 0 50 IIAA Cc1ccsc1CN(C)Cc1cnc(S(=O)(=O)C(C)C)n1Cc1ccccc1F 12307153 KHSDSABRTMSHDQ-UHFFFAOYSA-N 435.590 4.255 0 50 IIAA CCOC(=O)[C@]1(Cc2ccc(F)cc2)CCCN(C(=O)CCc2ccccc2OC)C1 14947904 MBJUFXYRJNQKAB-VWLOTQADSA-N 427.516 4.182 0 50 IIAA COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)c1 16156445 CEVNGYRLZNOVGA-UHFFFAOYSA-N 446.912 4.410 0 50 IIAA Cc1nn(CCCNC(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)c(Cl)c1Cl 20607244 MEOKEPYWKHOCIG-UHFFFAOYSA-N 440.278 4.285 0 50 IIAA COc1ccccc1CCC(=O)N1CCC[C@H]2CN(C(=O)/C=C/c3cccs3)CC[C@@H]21 43609837 WJQZKHXEDNXYQG-XLZMOIKOSA-N 438.593 4.242 0 50 IIAA COc1cc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cccnc4)=NN32)cc(OC)c1OC 169685724 HQQOPEAVYMIZDY-DFBJGRDBSA-N 447.491 4.358 0 50 IIAA Cn1cccc1[C@@H]1CCCCCN1C(=O)c1cc(=O)c2cc(Br)ccc2[nH]1 170626251 HAHBQPFLLAUZGY-IBGZPJMESA-N 428.330 4.387 0 50 IIAA Cc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4Cl)C(=O)[C@H]3[C@@H]3CCCN32)cc1 245328556 UZPHINACJLIIRP-BOLBYERCSA-N 443.330 4.137 0 50 IIAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@@H]2C(=O)N2CCOCC2)cc1F 1775973898 JNLZDULSQJBZQZ-PMACEKPBSA-N 435.499 4.039 0 50 IIAA Cc1cc(O)nc(-c2cccc(NC(=O)CCc3nc(O)c4c(C)c(C)sc4n3)c2)n1 1875256138 ZPINGZBLALCAOD-UHFFFAOYSA-N 435.509 4.056 0 50 IIAA O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)NCc1cccnc1 646627 UBEPHZFIPDZABW-UHFFFAOYSA-N 430.455 4.065 0 50 IIAA CCN(CC)C(=O)c1sc(NC(=S)N2CCc3ccccc3C2)c(C(=O)OC)c1C 1120455 KTOHCXKITOTBRE-UHFFFAOYSA-N 445.610 4.080 0 50 IIAA O=C(NC(=S)Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1)c1ccc(F)cc1 2289449 AJWKSJFHPCFMAA-UHFFFAOYSA-N 425.876 4.340 0 50 IIAA O=S(=O)(c1ccc(F)cc1)c1nc(-c2ccc(F)cc2)oc1NCCCn1ccnc1 2710494 NBQAPHGHYZDODG-UHFFFAOYSA-N 444.463 4.151 0 50 IIAA O=C(Nc1ccc(-c2cc3ccccc3[nH]2)cc1)C1CCN(C(=O)c2cnccn2)CC1 11843915 VQJUKJBUNGOCJQ-UHFFFAOYSA-N 425.492 4.116 0 50 IIAA O=C(CC[C@]1(Cc2ccsc2)CCC(=O)N1)NCc1scnc1-c1ccccc1 11965320 ONOCYBUZLXYVMC-JOCHJYFZSA-N 425.579 4.160 0 50 IIAA O=C(N[C@@H]1CCCc2c1cnn2-c1cc(F)cc(F)c1)c1ccc(N2CCCC2=O)cc1 14951321 LUDZUGODXGIYTN-OAQYLSRUSA-N 436.462 4.085 0 50 IIAA COC(=O)c1ccccc1NC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(Cl)cc1Cl 16448208 WQQWLJIYQWDQMB-QGZVFWFLSA-N 434.279 4.047 0 50 IIAA COCCN1CCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CC1 19837715 FBFVJFCZKCCPFD-UHFFFAOYSA-N 430.552 4.109 0 50 IIAA Cc1cc(C(=O)NC[C@@H](C)Oc2ccc(CN3CCC(c4ccccc4)CC3)cc2)n(C)n1 20861724 MVBNFDNZFMYOOV-OAQYLSRUSA-N 446.595 4.305 0 50 IIAA Cc1cc(-c2ccnc(-n3ncc(C(=O)NCCc4ccccn4)c3C3CC3)n2)c(C)s1 299772940 DEFICXHRRGOBNF-UHFFFAOYSA-N 444.564 4.253 0 50 IIAA C[C@H](CNC(=O)c1cc(-c2nc3ccccc3s2)nc2ccccc12)c1nncn1C 797759245 YMXDUUKYVTVTEM-CQSZACIVSA-N 428.521 4.174 0 50 IIAA O=C(Nc1ccc(Oc2cccnc2)cc1)N1CCC(Oc2cncc(Cl)n2)CC1 808896424 BZBHISXBKPPCCK-UHFFFAOYSA-N 425.876 4.393 0 50 IIAA CN(C)Cc1ccc([C@H]2CCCCN2C(=O)C2CCN(C(=O)C3CCCC3)CC2)cc1 1506399972 KXXCBCFMKYPJDV-XMMPIXPASA-N 425.617 4.231 0 50 IIAA Cc1ccc(NC(=O)c2cc(-c3c[nH]c4nccc-4c3)ccn2)cc1N1CC[C@@H](N(C)C)C1 1875353020 UPIREZDULFEUPY-JOCHJYFZSA-N 440.551 4.278 0 50 IIAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4cccnc4)cs3)cc2)n1 841140 XFUUTASJGNQPSY-UHFFFAOYSA-N 438.538 4.156 0 50 IIAA CCOc1ccc(C(=O)Nc2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCCC3)cc1 908257 TXOLFLCPXRFMAI-KRWDZBQOSA-N 428.554 4.187 0 50 IIAA COc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)c3ccccc3Cl)cc2C1=O 1119925 FVSLLRLIMYZUNF-UHFFFAOYSA-N 449.846 4.189 0 50 IIAA COC(=O)c1cc(NC(=O)Nc2ccc(Br)cc2Cl)cc(C(=O)OC)c1 1121607 MUOYLMZILMIDPZ-UHFFFAOYSA-N 441.665 4.320 0 50 IIAA CCOc1cc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2C)cc(OCC)c1OCC 1156339 RPMVRUBZWMBFSS-UHFFFAOYSA-N 446.525 4.016 0 50 IIAA CCSc1nnc2c(n1)O[C@@H](c1cc(OC)c(OC)c(OC)c1)Nc1ccccc1-2 1191319 VIPVIMLMBKIKRG-IBGZPJMESA-N 426.498 4.180 0 50 IIAA CCCOC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc(C(=O)OCC)c1C 2103155 FXZHDCCAGMRSQL-UHFFFAOYSA-N 443.477 4.159 0 50 IIAA COc1ccc(NC(=S)N[C@@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)cc1 3070974 BQJLYYSSXATKPU-MRXNPFEDSA-N 446.787 4.037 0 50 IIAA CCc1nc2cc(NC(C)=O)cc(C(=O)N(C)Cc3ccsc3)c2n1Cc1cccnc1 11882280 IQWSJQUMVMHHOH-UHFFFAOYSA-N 447.564 4.334 0 50 IIAA Cn1nc2c(c1C(=O)N1CCc3ccc(NC(=O)c4ccccc4Cl)cc3C1)CCCC2 12051984 YABYMOWZQKPNAH-UHFFFAOYSA-N 448.954 4.403 0 50 IIAA COc1ccc(C(=O)[C@H]2CCCN(C(=O)c3cccc(-n4nc(C)cc4C)c3)C2)cc1OC 12058187 GVZJDBQGNJOMGX-NRFANRHFSA-N 447.535 4.241 0 50 IIAA COc1ccccc1-c1cn2c(C(=O)N(C)Cc3n[nH]c4c3CCCCC4)csc2n1 12314069 RLOOTWBYSDWZTD-UHFFFAOYSA-N 435.553 4.336 0 50 IIAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccccc1F)C1CCN(C(=O)/C=C/C(C)C)CC1 15007791 IHWIVQXXRWGXAV-VSFTXHECSA-N 440.607 4.362 0 50 IIAA Cc1ccc(CNC(=O)c2c(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)sc3c2CCC3)cc1 19632095 IZXOFHOHHWROPP-IAGOWNOFSA-N 440.565 4.305 0 50 IIAA Cc1c(NS(=O)(=O)Cc2ccc(Cl)cc2Cl)nnn1Cc1ccccc1F 170617449 XBDHOIMBMUUHRR-UHFFFAOYSA-N 429.304 4.023 0 50 IIAA CCc1noc(-c2cc(Cl)ccc2NS(=O)(=O)c2c(C)nn(C(C)(C)C)c2C)n1 225463836 GWNQFYQLWPAIQM-UHFFFAOYSA-N 437.953 4.322 0 50 IIAA Cn1c(-c2ccc(Br)cc2)cn(CC(=O)c2cccc(Br)c2)c1=N 334157566 MBFPNSMYJKMRTF-UHFFFAOYSA-N 449.146 4.381 0 50 IIAA CC[C@@H](OC(=O)[C@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)Nc1ccc(OC)cc1 390832730 SBOBQFWAJXRXNE-DHIUTWEWSA-N 446.503 4.127 0 50 IIAA Cc1sc(N2CCCOc3cccc(c3)CC[C@@H]3CCCCN3CC2)nc1C(=O)O 1857699706 WFAJRHGUOFYQFG-IBGZPJMESA-N 429.586 4.226 0 50 IIAA O=C(NC1CCCCC1)[C@H](c1cnccn1)N(Cc1ccccc1)C(=O)c1ccccc1 1875362369 BYUIVUPDJFTDNP-DEOSSOPVSA-N 428.536 4.309 0 50 IIAA C=CC(=O)NC[C@H](Cc1ccccc1)[C@H]1CCCCN1C(=O)c1nc2ccccc2s1 1875383375 RDKDFRXFWRIRAQ-PZJWPPBQSA-N 433.577 4.452 0 50 IIAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1N1CCCC1 1135657 MLCCKSGTCWGELQ-UHFFFAOYSA-N 434.359 4.185 0 50 IIAA COc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 1198298 YESQHYQUSNVERM-UHFFFAOYSA-N 430.913 4.183 0 50 IIAA Cc1ccc(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 1209098 WVFKRAWXYGIIBF-UHFFFAOYSA-N 428.941 4.160 0 50 IIAA CC(C)CNS(=O)(=O)c1ccc(CCC(=O)NCc2ccc(Cl)cc2Cl)cc1 2841805 KNXUEOIIGMJKAE-UHFFFAOYSA-N 443.396 4.177 0 50 IIAA COc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCc4ccc(F)cc4)cc3)C2)cc1 9231936 BKFXDWBIKBLDPP-HXUWFJFHSA-N 448.494 4.083 0 50 IIAA CC[C@@H](COC)NC(=O)c1cnn(-c2nccc(-c3cc(C)sc3C)n2)c1C1CC1 12039055 YMPXQEGNNWTJKD-INIZCTEOSA-N 425.558 4.040 0 50 IIAA O=C(c1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C(=O)CCN2CCCCC2=O)C1 12112304 UVQQUZFZTLLHQY-OAQYLSRUSA-N 434.536 4.303 0 50 IIAA CCc1c(C(=O)N2CC=C(c3ccccc3)CC2)c(=O)cc(C)n1C[C@H]1CCCN1CC 12455664 DXABLIDNFTXERN-HSZRJFAPSA-N 433.596 4.133 0 50 IIAA Cc1ccc(NC(=O)Nc2ccccc2)cc1NC(=O)c1cn(C)nc1-c1cnn(C)c1 170602842 IZBTWPRTQOAMSH-UHFFFAOYSA-N 429.484 4.025 0 50 IIAA CCCc1ccc(OC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1 239308793 GZBMSJGLBGTBNB-MRIDXKINSA-N 427.500 4.416 0 50 IIAA COc1ccc2occ([C@H]3CC(=O)Oc4c3c(C)cc3oc(=O)c5c(c43)CCC5)c(=O)c2c1 263586896 ZIXRDYGUZYWEQU-MRXNPFEDSA-N 444.439 4.146 0 50 IIAA biogenic Cc1ccc(CN(CC(=O)N(C)Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 1161716 KJRRQTCANBZJIK-UHFFFAOYSA-N 436.577 4.153 0 50 IIAA O=C(COc1ccc(Br)cc1)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1 1205630 GDEZRFXRTONTLB-UHFFFAOYSA-N 441.260 4.340 0 50 IIAA O=C(CS(=O)(=O)Cc1ccccc1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 2734488 ILAHUZCRQKJMGS-UHFFFAOYSA-N 427.909 4.125 0 50 IIAA CC(C)CC(=O)Nc1ccnn1C1CCN(C(=O)[C@H](C)Oc2cccc(Cl)c2)CC1 11813471 IIIHOALIOHBKQQ-INIZCTEOSA-N 432.952 4.152 0 50 IIAA CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccsc2)CCO3)C1 12001477 KFBHKTZFZDYYFR-JOCHJYFZSA-N 441.641 4.223 0 50 IIAA O=C(Nc1ccc(N2CCC(NCCc3ccco3)CC2)cc1)c1ccc2c(c1)OCO2 12152640 IXZDZYLUBXIMEP-UHFFFAOYSA-N 433.508 4.062 0 50 IIAA CN(Cc1csc(-c2cccs2)n1)C(=O)[C@@H]1CCC(=O)N(Cc2cccc(F)c2)C1 12314266 VVNXSZDGLRAECG-MRXNPFEDSA-N 443.569 4.408 0 50 IIAA COCCN(Cc1ccc(OC)c(OC)c1)CC1CCN(Cc2ccccc2OC)CC1 12430206 MLZANPTXCPZDDX-UHFFFAOYSA-N 442.600 4.073 0 50 IIAA CN(CC1CCN(CCc2ccc(F)cc2)CC1)C(=O)c1ccc2sc(N)nc2c1 12435632 DWTFXVIGYKXIBP-UHFFFAOYSA-N 426.561 4.044 0 50 IIAA COc1ccc(CN(C(=O)c2oc3ccc(Cl)cc3c2C)[C@H]2CCS(=O)(=O)C2)cc1 13494667 RVSITCZQLAMWPE-KRWDZBQOSA-N 447.940 4.233 0 50 IIAA O=C1CC[C@](CCC(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)(Cc2cccs2)N1 19145279 IJWOOAPFCSHPMB-DEOSSOPVSA-N 436.581 4.002 0 50 IIAA CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Cl)cc4)cc3)C(=O)[C@H]2C1 100744964 LCIGVBZDHJDINT-PMACEKPBSA-N 437.879 4.225 0 50 IIAA Cc1nc(-c2ccccc2)n(Cc2nc(-c3cccc(Cl)c3)oc2C)c(=O)c1CCO 169754332 UMBDBSHQFKKEDT-UHFFFAOYSA-N 435.911 4.419 0 50 IIAA O=C(NCC1CCOCC1)[C@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2 169772735 SSNQZXDJOQXEJQ-XMMPIXPASA-N 432.564 4.282 0 50 IIAA COc1cccc([C@@H]2C[C@H]2C(=O)N2[C@H]3CC[C@H]2CC(O)(Cc2ccc(F)cc2F)C3)c1 239359550 AERODBMRJRYPGV-BLKABHOGSA-N 427.491 4.204 0 50 IIAA O=C(Oc1cccc2cccnc12)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1 245377521 MAPLVLOABLTMIV-UCHKQQSZSA-N 436.467 4.012 0 50 IIAA O=C([C@@H]1CCO[C@H]1c1cnn(-c2ccccc2F)c1)N1Cc2ccccc2C(F)(F)C1 1875329259 NFMBUSFSVUHCRL-UTKZUKDTSA-N 427.426 4.223 0 50 IIAA O=C(Nc1nc2ccccc2n1C1CC1)[C@@H]1CN(Cc2ccccc2)C[C@@]12CCCOC2 2325828456 HWSXSTQIGMPSLN-HFZDXXHNSA-N 430.552 4.239 0 50 IIAA COc1cc(CN(CCCO)[C@H]2CCc3ccccc32)c(Br)cc1C(=O)O 2325853654 YBJWXLQQYYPJHR-IBGZPJMESA-N 434.330 4.028 0 50 IIAA CCN(CC)[C@H](CN=c1[nH]nc(C(F)(F)F)cc1Br)c1cccc(OC)c1 2325862334 QMCUXDHLCVQEGP-OAHLLOKOSA-N 447.299 4.183 0 50 IIAA CCOc1ccc(NC(=O)c2c(NC(=O)CCC(=O)O)sc3c2CC[C@H](C)C3)cc1 722408 GKLUOXBVSBKOCK-ZDUSSCGKSA-N 430.526 4.327 0 50 IIAA COc1ccc(CNC(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1 732265 ZTPOXVPRSONXFP-UHFFFAOYSA-N 436.562 4.413 0 50 IIAA COc1ccc(CNC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)cc1 799071 ABFDROKSZAYJRV-UHFFFAOYSA-N 426.398 4.354 0 50 IIAA CCOC(=O)c1ccc(NC2=C(Cl)C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 939640 YBEPPFGAYKGNAL-UHFFFAOYSA-N 438.789 4.318 0 50 IIAA CCOc1ccc(Br)cc1[C@@H]1CC(=O)Nc2cc(OC)c(OC)c(OC)c21 1069362 PRKWRUVEZKJEID-ZDUSSCGKSA-N 436.302 4.348 0 50 IIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)c2ccc(C)cc2)cc1 1167131 STBKHHBHWPFKMS-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA O=C(CCCCC(=O)NCCc1c[nH]c2ccccc12)NCCc1c[nH]c2ccccc12 4014543 PNKBERLLQOTNRD-UHFFFAOYSA-N 430.552 4.227 0 50 IIAA Cc1ccc(C[C@@]2(CCC(=O)N3CCC(Oc4ccc(F)cc4)CC3)CCC(=O)N2)cc1 11869738 FXNWEPYYKQKSME-SANMLTNESA-N 438.543 4.176 0 50 IIAA COc1ccc(CNCCc2ccccc2C)cc1OC[C@H](O)CN(C)Cc1ccccc1 11997386 WHFWJZFFTXQTQN-AREMUKBSSA-N 448.607 4.208 0 50 IIAA CS(=O)(=O)c1ncc(CN2CCCC[C@H]2c2nccs2)n1CCCc1ccccc1 12447250 UKDYNBBIVPWLES-FQEVSTJZSA-N 444.626 4.103 0 50 IIAA Cc1cc(-c2ccnc(-n3ncc(C(=O)N[C@@H]4CCOC(C)(C)C4)c3C)n2)c(C)s1 20271007 HGNJRPORDUWMPT-MRXNPFEDSA-N 425.558 4.003 0 50 IIAA CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1CN(C)C1CC(C)(C)NC(C)(C)C1 23541280 JHECEXUEOKFMAR-UHFFFAOYSA-N 447.627 4.348 0 50 IIAA COc1ccc(-c2nc(CN3CCN(Cc4cccc(C)c4)C(=O)C3)c(C)o2)c(C)c1C 55153694 LHQAITURLZIMME-UHFFFAOYSA-N 433.552 4.428 0 50 IIAA Cc1ccccc1N1CCN([C@H]2CCCN(C(=O)CCc3c[nH]c4ccccc34)C2)CC1 55575264 QKPPKJJERFBBGS-QHCPKHFHSA-N 430.596 4.222 0 50 IIAA COc1ccc(CN(C(=O)c2ccc(Cl)cc2)[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1 100578030 DLAKHDLQSQYGKF-QFIPXVFZSA-N 448.906 4.323 0 50 IIAA CCOc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C([C@H](C)O)(c5ccccc54)[C@@H]3C2=O)cc1 101648680 NKLNEMXFGBGNNF-FLQFKEFXSA-N 439.511 4.017 0 50 IIAA COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)NC[C@@H]1C[C@H]3C=C[C@H]1C3)C(=O)OC2 225413201 ODOWIDUJGXNPKY-YVPDULGYSA-N 439.552 4.280 0 50 IIAA biogenic CCOc1ccc(N2C(=O)C[C@H](N3CCC[C@@H](c4nc5ccccc5s4)C3)C2=O)cc1 229482638 HMTASVQDFLQKID-UZLBHIALSA-N 435.549 4.207 0 50 IIAA Cc1ccc(Cl)cc1NC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239009516 ASYHFXGDDMMZAR-VPUPXHFOSA-N 432.907 4.458 0 50 IIAA CC(C)c1ccc(N2C(=O)N[C@@H](CC(=O)N[C@@H]3CCCc4c3[nH]c3ccccc43)C2=O)cc1 253407803 KEVNEHMMUMZQQG-YADHBBJMSA-N 444.535 4.300 0 50 IIAA biogenic COc1cc2c(cc1OC)CN(Cc1cc(-c3cccs3)ccc1OCC(=O)O)CC2 299756128 CLTIBSZQGIPOJV-UHFFFAOYSA-N 439.533 4.454 0 50 IIAA Cc1cc(NC(=O)c2nn(C)c3ccccc23)ccc1NC(=O)c1n[nH]cc1C1CCC1 1875321292 CAJMBFYZQCOZLD-UHFFFAOYSA-N 428.496 4.377 0 50 IIAA CN(CC(=O)NCCc1nc2ccccc2n1C)[C@H](c1ccccc1)c1ccc(F)cc1 2332239308 GMWXIHBDJXGVAH-AREMUKBSSA-N 430.527 4.093 0 50 IIAA O=C1CS(=O)(=O)[C@@H](c2ccc(Cl)cc2Cl)N1c1ccc(Br)cc1 763024 MVSGLGHALLSFQP-HNNXBMFYSA-N 435.126 4.216 0 50 IIAA COc1cc(OC)cc(C(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2)c1 977654 CPAUMADWWTZLLA-UHFFFAOYSA-N 434.477 4.034 0 50 IIAA CN(Cc1ccccc1)C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 1116458 GSZXLEHBQBESOR-UHFFFAOYSA-N 428.941 4.437 0 50 IIAA COc1ccc(NC(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)c(OC)c1 2698156 FOMHZUSUQSYFLM-MRXNPFEDSA-N 426.416 4.164 0 50 IIAA COc1ccc(Cl)cc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1 2858696 WEHHDENTEUZTAK-UHFFFAOYSA-N 430.913 4.426 0 50 IIAA COc1cccc(CNC(=O)c2cc(COc3cc(C)c(Cl)c(C)c3)on2)c1OC 11714581 FBCVPQGAOOIBSK-UHFFFAOYSA-N 430.888 4.471 0 50 IIAA CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCCN2CCCC2=O)cc1 11768065 FCYJXMYSUSVNAO-HHHXNRCGSA-N 445.563 4.443 0 50 IIAA CN1CCCN(C(=O)[C@@H]2CC23CCN(Cc2cccc(Oc4ccccc4)c2)CC3)CC1 12028135 UBNUXBIWYOHUHO-VWLOTQADSA-N 433.596 4.245 0 50 IIAA CCOC(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)Nc2cc(OC)ccc2OC)C1 12298324 BBYBSCKIVDYVSF-XMMPIXPASA-N 426.513 4.124 0 50 IIAA CCOC(=O)[C@]1(Cc2cccc(OC)c2)CCCN(Cc2c(C)nn(C(C)C)c2C)C1 12710426 FVRFZYFTVPNYCY-VWLOTQADSA-N 427.589 4.477 0 50 IIAA COC(=O)c1sc2nc(CN3CCCC3)ccc2c1NC(=O)/C=C/c1cccc(F)c1 15003103 DJVJSMBMHGBUQH-JXMROGBWSA-N 439.512 4.470 0 50 IIAA Cc1ccc(Cc2cnc(NC(=O)N3CCNC(=O)C[C@H]3c3ccccc3)s2)cc1F 170595105 LCWBIBLNGADWNJ-FQEVSTJZSA-N 438.528 4.277 0 50 IIAA CC[C@H](C(=O)N1CCC(NC(=O)c2cc(C(F)(F)F)ccc2N)CC1)c1ccccc1 170677551 LVQPZRDWBBYOAB-SFHVURJKSA-N 433.474 4.202 0 50 IIAA CCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 226872522 HQSPYXVGXOZEBV-YTFSRNRJSA-N 432.451 4.276 0 50 IIAA CC(C)C(=O)N(C)Cc1ccc(C(=O)N[C@@H](C)c2noc(-c3ccc(Cl)cc3)n2)cc1 430481060 FUJJDYRDKHLLSG-HNNXBMFYSA-N 440.931 4.495 0 50 IIAA Cc1cc(Oc2ncccn2)ccc1NC(=O)NCCOc1ncccc1C(F)(F)F 437798605 VBMDFPUNRVJJLE-UHFFFAOYSA-N 433.390 4.192 0 50 IIAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@H]12 1092966 JLICSMVWCGGRHB-ZQFKLAOWSA-N 427.887 4.480 0 50 IIAA biogenic Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3ccccn3)ccc2Cl)c1 6238721 LPANQYFEAHDOIP-UHFFFAOYSA-N 429.929 4.083 0 50 IIAA O=C(Nc1ccc(Br)cc1)C1CCC(N2C(=O)c3ccccc3C2=O)CC1 9371454 RYVSJHQMIKVSBE-UHFFFAOYSA-N 427.298 4.243 0 50 IIAA CC(=O)Nc1cccc(C(=O)N(C)C[C@H]2CCCN(CCc3ccc(Cl)cc3)C2)c1 12056846 WSEHLDBPOUTHGM-HXUWFJFHSA-N 427.976 4.325 0 50 IIAA Cc1c(CN2CCC(n3c(-c4ccc5c(c4)OCO5)nc4cc(F)ccc43)CC2)cnn1C 12240973 XSSLIOJEIGSWKM-UHFFFAOYSA-N 447.514 4.450 0 50 IIAA C[C@H](Cc1cnccn1)NC(=O)c1csc2nc(-c3cccc(C(F)(F)F)c3)cn12 12300971 WKPCBACININPRK-GFCCVEGCSA-N 431.443 4.233 0 50 IIAA CCOC(=O)[C@@]1(Cc2ccc(F)cc2)CCCN(C(=O)CCc2ccccc2OC)C1 14947901 MBJUFXYRJNQKAB-RUZDIDTESA-N 427.516 4.182 0 50 IIAA CC(C)n1cc(C(=O)NCCC2=CCCCC2)c(=O)c(C(=O)N[C@H](C)c2ccco2)c1 15000035 UKXDCWPFSYMZKH-QGZVFWFLSA-N 425.529 4.134 0 50 IIAA FC(F)(F)c1ccc(-c2noc(CN3CCCN(C4Cc5ccccc5C4)CC3)n2)cc1 19741874 WXMIRNZROBEWFY-UHFFFAOYSA-N 442.485 4.431 0 50 IIAA CCc1nn2c(ncc3c(=O)n(-c4cccc(OC)c4)ccc32)c1-c1ccc(OC)cc1 20733626 YWVLNDJGDXXDFD-UHFFFAOYSA-N 426.476 4.280 0 50 IIAA COc1ccc(-c2cc3c(c(OC)c2)OCCN(Cc2ccc(OC)c(C)c2C)C3)nn1 55099978 OEIXZHSRWRKOJK-UHFFFAOYSA-N 435.524 4.181 0 50 IIAA O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)N3CCCN3[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 138564236 KAKFADBDXSIQQW-RCCFBDPRSA-N 436.726 4.182 0 50 IIAA O=C(c1ccc(Br)o1)N1CCCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1 169752995 YYWPZORREPQNNR-UHFFFAOYSA-N 449.736 4.438 0 50 IIAA CN1CCC(N2CC[C@@H](NC(=O)c3ccc(COc4ccc(C(C)(C)C)cc4)cc3)C2)CC1 299828810 IXSKUBJSHRYGNK-XMMPIXPASA-N 449.639 4.461 0 50 IIAA O=C(Nc1cc(C2CC2)nn1-c1ccccc1)N[C@@H](Cn1ccccc1=O)c1ccccc1 410043311 OTCXEPZRGJUULE-QHCPKHFHSA-N 439.519 4.474 0 50 IIAA Cc1nn(-c2ccccc2)c2ncc(NC(=O)N[C@H]3CCN(c4ncccc4Cl)C3)cc12 1875307359 BUNZSJWJTQAGNI-INIZCTEOSA-N 447.930 4.178 0 50 IIAA CC(C)C[C@@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)N1CC[C@@H]1CC1CC1 1875354525 HHBAKQKBMLFWET-RHSMWYFYSA-N 433.401 4.087 0 50 IIAA CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3cccc(Cl)c3)c2)cc1 670386 BQCOIESWVCUJGG-UHFFFAOYSA-N 443.912 4.352 0 50 IIAA COc1ccc2c(c1)C1=C(CC2)[C@@H](c2cccc(I)c2)NC(=S)N1 1190348 GILCXOPHRYLLAJ-QGZVFWFLSA-N 448.329 4.176 0 50 IIAA O=C(Cn1c2ccc(F)cc2c2nc3n(c(=O)c21)CCS3)Nc1ccc(F)c(Cl)c1 1430261 VAFUFRNVEJDTOT-UHFFFAOYSA-N 446.866 4.027 0 50 IIAA Cc1ccc(S(=O)(=O)N(C[C@@H](O)CN(CC(C)C)CC(C)C)c2cccc(C)c2)cc1 2204342 ZLGXDOQMZOQKQJ-DEOSSOPVSA-N 446.657 4.474 0 50 IIAA Cn1c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)nc2ccccc21 2778383 KYLWIARGYOGTTF-UHFFFAOYSA-N 426.358 4.147 0 50 IIAA CCOc1ccc(CN2CCC(C(=O)N3CCN(c4cccc(C)c4C)CC3)CC2)cc1 4707032 RMMQDNOITGEYJK-UHFFFAOYSA-N 435.612 4.263 0 50 IIAA CC(C)COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(C(=O)O)cc2)cc1 8566774 JNETYGOXVBMQSB-HMAPJEAMSA-N 448.475 4.422 0 50 IIAA O=C(CC[C@@H]1CCCN(CCCC(F)(F)F)C1)N1CCN(Cc2ccccc2)CC1 11874440 JTUCQPXOAUHTQE-NRFANRHFSA-N 425.539 4.166 0 50 IIAA O=C(NCCc1ccccc1)c1ccc(OC2CCN(C(=O)c3ccsc3)CC2)cc1 12023645 JQSVSBASVXCQDJ-UHFFFAOYSA-N 434.561 4.404 0 50 IIAA CN1CCCN(C(=O)[C@H]2CC23CCN(Cc2cccc(Oc4ccccc4)c2)CC3)CC1 12028137 UBNUXBIWYOHUHO-RUZDIDTESA-N 433.596 4.245 0 50 IIAA COc1ccc([C@@H]2C3=C(Oc4c2c(=O)oc2ccccc42)[C@H]2C=CC=C[C@@H]2OC3=O)cc1 15822509 RXPQRHFMXYPCME-XKGZKEIXSA-N 426.424 4.248 0 50 IIAA CCC(=O)Nc1cc(-c2ccc(=O)n([C@H](C)C(=O)Nc3cc(F)cc(F)c3)n2)ccc1C 16651210 WIDPVFZSAQIYAI-CQSZACIVSA-N 440.450 4.045 0 50 IIAA CC(C)c1csc(CN(Cc2ccncc2)CC2CCN(C3CCN(C)CC3)CC2)n1 20203476 CICYTKUIYLHRKF-UHFFFAOYSA-N 441.689 4.470 0 50 IIAA CC(C)(C)OC(=O)N[C@]1(C(=O)O)CCc2c(c3ccccc3n2C(=O)OC(C)(C)C)C1 33414793 SWRSXXABCASEQK-HSZRJFAPSA-N 430.501 4.261 0 50 IIAA in-vitro COCCN(Cc1cc(OC)cc(OC)c1)C[C@H]1CCCN(C2Cc3ccccc3C2)C1 55089858 LVOKHKZEUIKTKU-OAQYLSRUSA-N 438.612 4.032 0 50 IIAA CC(C)(C)OC(=O)N1CC[C@H](CN2CCO[C@H](c3cccc(Br)c3)C2)C1 170637847 ARGICGFFXFBWSL-QAPCUYQASA-N 425.367 4.079 0 50 IIAA C/C(=C\C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCC1)c1ccc(C(F)(F)F)cc1 215010710 MSSKILFZEYHDPB-QGUORLBXSA-N 430.470 4.459 0 50 IIAA CCC1=NN(Cc2ccccc2C)C(=O)[C@H]1CCNC(=O)C(F)(F)c1ccccc1F 225837091 CGPQGMSJTSADGI-KRWDZBQOSA-N 431.458 4.157 0 50 IIAA COc1ccc(-c2noc([C@H]3CCCN3C(=O)Cc3ccc(OC)c(Cl)c3)n2)cc1 263615910 FXDDMWCDMZEIJH-GOSISDBHSA-N 427.888 4.313 0 50 IIAA CS(=O)(=O)c1ccc(CNC(=O)c2ccccc2-c2ncc(-c3ccccc3)o2)s1 470728596 WOKOFDZUCHQZFG-UHFFFAOYSA-N 438.530 4.404 0 50 IIAA O=C(O)[C@H]1CN(Cc2ccccc2OCc2c(F)cccc2Cl)CC12CCOCC2 1857684752 BXICMBAMXCNJJW-GOSISDBHSA-N 433.907 4.371 0 50 IIAA C[S@@](=O)(=NC(=O)c1cnn(C2CCCC2)c1)C1CCN(C(=O)CC2=CCCCC2)CC1 2332238796 LVIUMCGSJIGARQ-HKBQPEDESA-N 446.617 4.118 0 50 IIAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12 1092969 JLICSMVWCGGRHB-QQNJPBSNSA-N 427.887 4.480 0 50 IIAA biogenic COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccccc2C)ccc1OC(C)=O 2181451 GNVHJLROIPKZAN-JCMHNJIXSA-N 444.487 4.339 0 50 IIAA Cc1oc(-c2cccs2)nc1CN1CCC[C@H](CNC(=O)c2ccc3c(c2)OCO3)C1 12297557 YBGLOZQKOAYDAX-MRXNPFEDSA-N 439.537 4.082 0 50 IIAA c1ccc(-c2nc3c(c(N4CCN(Cc5cccn5-c5ccccn5)CC4)n2)CCC3)cc1 12435082 OCYQAYDFLJFGFD-UHFFFAOYSA-N 436.563 4.140 0 50 IIAA COc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3NC(=O)Cn2cc3ccccc3n2)cc1 12718818 VGVCLNWERWOOCR-JOCHJYFZSA-N 429.524 4.061 0 50 IIAA CC[C@H](C)Nc1cnc2c(c1)c(NC(C)=O)c(C(=O)OC)n2CCc1ccc(OC)cc1 14536201 KPUOBKOMFUWONJ-HNNXBMFYSA-N 438.528 4.243 0 50 IIAA Cc1ccc(NC(=O)[C@@H](C)n2nc(-c3ccc(C)c(NC(=O)C(C)C)c3)ccc2=O)cc1 16649182 JTNTTZOOZLQOQI-GOSISDBHSA-N 432.524 4.321 0 50 IIAA CCc1c(C)sc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c1C(=O)NCc1ccccc1 17094953 KFTQTTPLRJRESH-ZWKOTPCHSA-N 426.538 4.154 0 50 IIAA O=C(N[C@@H](NCc1cccnc1)C(Cl)(Cl)Cl)c1ccc(Br)cc1 19316170 SBISOGPNPWSTHJ-CQSZACIVSA-N 437.552 4.060 0 50 IIAA Cc1ccc(N2CCN(S(=O)(=O)c3cc(Br)c(C)cc3C)CC2)cc1C 225539613 ZTFTWDKEHCURJL-UHFFFAOYSA-N 437.403 4.194 0 50 IIAA Cc1cc(C)n(-c2ccc(NC(=O)c3cnn(-c4ccc(F)cc4)c3C(F)(F)F)cn2)n1 498551499 NURCGLHMRPAOGC-UHFFFAOYSA-N 444.392 4.480 0 50 IIAA C[C@@H](c1ccc(Br)cc1)N1CCN(Cc2cnc(-c3ncccn3)s2)CC1 2325720198 WRDAGDPOOVLHKZ-HNNXBMFYSA-N 444.402 4.241 0 50 IIAA C[C@H](C(=O)Nc1nc(-c2ccc(F)cc2)cs1)N1CCO[C@@]2(CCc3ccccc32)C1 2325829699 QBKXVZQOZTUMBZ-GYCJOSAFSA-N 437.540 4.450 0 50 IIAA COc1cc(/C=c2\sc3nc(-c4cccs4)nn3c2=O)ccc1OCc1ccccc1 632333 MTESVQRCLKBJDM-MOSHPQCFSA-N 447.541 4.015 0 50 IIAA O=C(OCC(=O)c1ccccc1Cl)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O 1117695 BIGGIRIBVIBFQY-UHFFFAOYSA-N 437.810 4.319 0 50 IIAA COc1ccc(Cn2c(=S)[nH]c3cc(C(=O)NCc4ccc(F)cc4)ccc3c2=O)cc1 1135694 YZCSJYBXBFEJMW-UHFFFAOYSA-N 449.507 4.185 0 50 IIAA COc1ccc2c(c1)C1=C(CC2)[C@H](c2cccc(I)c2)NC(=S)N1 1190350 GILCXOPHRYLLAJ-KRWDZBQOSA-N 448.329 4.176 0 50 IIAA CS(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1)c1ccc(Cl)c(C(F)(F)F)c1 1194254 WMLRKLVYYZKYDL-UHFFFAOYSA-N 441.258 4.417 0 50 IIAA COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(-c3nc4ncccc4o3)cc2C)c1 2860851 DXCYIDPJWYTIQR-UHFFFAOYSA-N 448.504 4.342 0 50 IIAA OCCOc1cccc(CN(Cc2cccnc2)C[C@@H]2CCCN(C3CCCCC3)C2)c1 11665344 GAURDHUVBCTIRB-VWLOTQADSA-N 437.628 4.500 0 50 IIAA CCN1C(=O)C[C@@](CC(=O)N2CCC[C@@H](c3ccccc3C)C2)(c2ccccc2C)C1=O 12156543 FCMLLMQAWUZORD-ZBLYBZFDSA-N 432.564 4.116 0 50 IIAA Cc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3NC(=O)c2cn(C)c3ccccc3c2=O)cc1 12702533 NPLYNPRWFFJIQI-JOCHJYFZSA-N 440.547 4.476 0 50 IIAA CC[C@H](C)CNc1cc(C(=O)Nc2cccc(OC)c2)cc(S(=O)(=O)N2CCCC2)c1 14732263 ACGOZFHCSWMWIZ-KRWDZBQOSA-N 445.585 4.190 0 50 IIAA CC(C)S(=O)(=O)c1ncc(CN(C)Cc2ccc(F)cc2)n1CCc1ccccc1 55308734 CUNDYARAGGEYFZ-UHFFFAOYSA-N 429.561 4.079 0 50 IIAA NC(=O)c1cc(N2CCCCC2)ccc1NS(=O)(=O)Cc1cc(Cl)cc(Cl)c1 170617457 OSURZRJOVKTVOD-UHFFFAOYSA-N 442.368 4.025 0 50 IIAA O=C(NCc1ccccc1)[C@H](c1ccccc1)N1CCN(C(=O)c2ccccc2Cl)CC1 225495371 XKVWNRXCQNZUER-DEOSSOPVSA-N 447.966 4.156 0 50 IIAA CCCC[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2ON1c1ccccc1 226981366 HZCHVXGZXPEOCQ-CEXWTWQISA-N 429.314 4.318 0 50 IIAA Cc1nc(C(=O)Nc2ccc(OC(F)(F)F)cc2)nn1-c1ccc(OC(F)F)cc1 261490553 HAOSMFNLSUBQJO-UHFFFAOYSA-N 428.317 4.328 0 50 IIAA O=C(Nc1ccc(OC(F)(F)F)cc1)c1nnn2c1CO[C@@H](c1ccc(Cl)cc1)C2 263619034 WOUUNBQTPUSBLM-MRXNPFEDSA-N 438.793 4.354 0 50 IIAA C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1C(=S)Nc1cccc(C(N)=O)c1)OCCO3 1875341126 HIDZDXTXTHFYBB-OAHLLOKOSA-N 437.565 4.142 0 50 IIAA CCN(CC(=O)Nc1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1 1075759 OBQORVLLXUBHRG-UHFFFAOYSA-N 438.549 4.223 0 50 IIAA Cc1ccc(N(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1C 1146712 FOUYNEAGFNESFH-UHFFFAOYSA-N 434.867 4.380 0 50 IIAA O=C1C(Nc2ccc3c(c2)OCCO3)=C[C@H](c2ccccc2)N1c1ccc2c(c1)OCCO2 1151345 JISKSBBOFSLEJL-OAQYLSRUSA-N 442.471 4.313 0 50 IIAA COc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 1171419 JQOBAEXKOFHNFB-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA Cc1ccc(-n2c(SCC(=O)c3ccc4c(c3)OCO4)nc3ccccc3c2=O)cc1 1247025 NJXASFNXNAKEOE-UHFFFAOYSA-N 430.485 4.398 0 50 IIAA C[C@@H]1CN(CC(=O)NCc2nc(-c3ccccc3)cs2)Cc2cc(Cl)ccc2O1 11965040 CQLNNXBURMQOKQ-OAHLLOKOSA-N 427.957 4.363 0 50 IIAA O=C(NCc1nnc(SCC2CCCCC2)n1-c1ccc(F)cc1)c1ccccn1 12247694 ZNNFAXAKRFURMR-UHFFFAOYSA-N 425.533 4.404 0 50 IIAA O=C(Cc1cccc(F)c1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@H]1CCCO1 12297191 YMCSNAOFVUIEBU-XMMPIXPASA-N 442.550 4.427 0 50 IIAA Cc1cc(C)n(CCNC(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)n1 12439240 WBBNAYWNEHHUEI-UHFFFAOYSA-N 446.595 4.016 0 50 IIAA CC(C)C[C@H](NC(=O)c1ccco1)c1nnc2n1CCN(Cc1ccc(Cl)cc1)CC2 14990683 OIZGZMLFUMZUPX-IBGZPJMESA-N 441.963 4.100 0 50 IIAA Cn1c(CCNC(=O)[C@@H]2CC23CCN(CC2=CC[C@H]4C[C@@H]2C4(C)C)CC3)nc2ccccc21 15071279 QCVVJAYQIIDUBC-FKBYEOEOSA-N 446.639 4.327 0 50 IIAA COC(=O)c1c(NC(=O)c2cc(C)on2)sc(C(=O)Nc2ccc(Cl)cc2)c1C 16400276 UZLJZKQMCWPIRD-UHFFFAOYSA-N 433.873 4.298 0 50 IIAA COc1ccc(C)cc1NC(=S)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 16400332 OYJOKLMZINGXNE-UHFFFAOYSA-N 433.599 4.233 0 50 IIAA COc1cc2c(cc1OC)[C@H](C)N(CCN1CCc3cc(OC)c(OC)cc3[C@@H]1C)CC2 23352900 OIOVENDQAWCFQH-ROUUACIJSA-N 440.584 4.259 0 50 IIAA biogenic COc1ccc(-c2nc3s/c(=C/c4cccc(Oc5ccccc5)c4)c(=O)n3n2)cc1 33383859 IXIIAFJVVQBVGS-RCCKNPSSSA-N 427.485 4.167 0 50 IIAA C[C@@H](O)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1 34171280 WQYIETDVEJEHCP-OSPHWJPCSA-N 431.488 4.018 0 50 IIAA in-vitro C[C@@H]1CCC=C2[C@H]3C=C[C@]21[C@@H](S(=O)(=O)c1ccccc1)[C@@H]3S(=O)(=O)c1ccccc1 216475046 UQOAXBMZAMXLTI-WFOZPUHHSA-N 440.586 4.214 0 50 IIAA Cc1nc2c(cc1C(=O)N(Cc1ccccc1)C[C@]1(O)CCc3ccccc31)c(C)nn2C 752463829 IWPVMJZCERKBHD-HHHXNRCGSA-N 440.547 4.062 0 50 IIAA Cc1cc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2Cl)c2ccc(F)cc2n1 1322404096 KFIJYFIXLDXMAQ-UHFFFAOYSA-N 433.892 4.128 0 50 IIAA CC(C)N1CCN(c2ccc(C(=O)Nc3cccc(-c4n[nH]c5c4CCC5)c3)cc2)CC1 2325729076 BCVCWVZIGIEDFR-UHFFFAOYSA-N 429.568 4.348 0 50 IIAA Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C 948402 DFRPEIJOWVGSKJ-UHFFFAOYSA-N 426.504 4.450 0 50 IIAA CC(=O)c1cccc(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c1 1059342 HZUYXLMYIZLXQZ-UHFFFAOYSA-N 449.743 4.254 0 50 IIAA CC(=O)c1nnn(-c2nc(N3CCCC3)nc(N(c3ccccc3)c3ccccc3)n2)c1C 1080755 KMLLHTISSSBXGJ-UHFFFAOYSA-N 440.511 4.033 0 50 IIAA O=C(COc1ccc(C(=S)N2CCOCC2)cc1Cl)Nc1ccccc1Cl 2852919 RMCFIIXJBCTUCS-UHFFFAOYSA-N 425.337 4.019 0 50 IIAA CC[C@H](C)NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 2989017 STNHHFLAVBYTDQ-HNNXBMFYSA-N 443.396 4.407 0 50 IIAA COc1cccc(CN2CCC[C@]3(CCN(C(=O)c4cc(-c5ccc(C)o5)n[nH]4)C3)C2)c1 11664368 ZRZBQNYCCDOJHH-VWLOTQADSA-N 434.540 4.115 0 50 IIAA COc1ccc(OC)c(CN2CCOc3ccc([C@@](C)(O)COc4ccccc4)cc3C2)c1 12135616 ARDKLIDOZVZLSR-MHZLTWQESA-N 449.547 4.385 0 50 IIAA Cc1cc(=O)c(C(=O)N(C)Cc2ccco2)c(CCc2ccccc2)n1Cc1ccccn1 12244426 NJCPIOJRTBRNLM-UHFFFAOYSA-N 441.531 4.250 0 50 IIAA O=C(c1ccc2oc(CCCc3ccccc3)nc2c1)N1CCCN(c2ncccn2)CC1 12386521 NANSJNZYJWWERB-UHFFFAOYSA-N 441.535 4.146 0 50 IIAA O=C(NCCCn1ccnc1)c1cc(-c2ccncc2)nc2ccc(Br)cc12 16392082 WZLXNIKVXFZPCX-UHFFFAOYSA-N 436.313 4.076 0 50 IIAA O=C(Oc1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1)c1ccc(Br)cc1 18247070 XMELEKRXAGYRQJ-HDICACEKSA-N 428.282 4.348 0 50 IIAA CCNC(=O)[C@@H]1C[C@H](NCc2ccccc2C(F)(F)F)CN1C/C=C/c1ccccc1 23339619 XZMOKZDANCOHBL-WDIBLMATSA-N 431.502 4.087 0 50 IIAA C[S@@](=O)Cc1ccc(Cl)c(NS(=O)(=O)Cc2ccc(OC(F)(F)F)cc2)c1 225393983 BMMMMJRIXZHZLX-AREMUKBSSA-N 441.880 4.059 0 50 IIAA COc1ccc(-c2ncc(C(=O)N3CCC(O)(c4c(F)cccc4F)CC3)s2)cc1 779242510 UOWPHMUKQZEOLN-UHFFFAOYSA-N 430.476 4.221 0 50 IIAA C[C@@H]1C[C@H](NC(=O)N2Cc3cnn(-c4ccccc4Cl)c3CC(C)(C)C2)CCN1C 952895314 ZUYKFRAWAIBUML-SJLPKXTDSA-N 429.996 4.102 0 50 IIAA O=C1[C@@H](N2CCC(NCc3ccccc3)CC2)CCCN1Cc1cccc(C(F)(F)F)c1 1307785089 IVDUJAICDZPVFX-QHCPKHFHSA-N 445.529 4.451 0 50 IIAA O=C(NC[C@@H](c1cccs1)N1CCOCC1)c1cc(-c2ccc3ccccc3c2)on1 1775975695 KGOWAAYOJYEKCZ-NRFANRHFSA-N 433.533 4.360 0 50 IIAA Cc1ccc(S(=O)(=O)c2nc(Cc3ccccc3)oc2N2C[C@H](C)O[C@@H](C)C2)cc1 1857800344 DAOZWBSYSXVWCD-ROUUACIJSA-N 426.538 4.020 0 50 IIAA CCSCCCc1nc([C@H]2COCCC2(F)F)n(-c2ccc(OC)c(OC)c2)n1 1875349256 RUOBDPWXVBFFAJ-OAHLLOKOSA-N 427.517 4.109 0 50 IIAA Cc1cc(Cl)ccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1 885099 RSMDZMZNXBEGTL-UHFFFAOYSA-N 428.941 4.478 0 50 IIAA Cc1cc(C)cc(NC(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)c1 1145030 PVONKCBEQMEQLN-IBGZPJMESA-N 438.549 4.360 0 50 IIAA O=C(COc1ccc(-c2ccccc2)cc1)N1CCN(C(=O)c2cccc(Cl)c2)CC1 1201274 ZUBAWOCQWOJMEI-UHFFFAOYSA-N 434.923 4.370 0 50 IIAA COc1ccc(OCC(=O)Nc2cccc(-c3nnc4c5ccccc5c(C)nn34)c2)cc1 1427912 VOGIHVDGTDFNNB-UHFFFAOYSA-N 439.475 4.279 0 50 IIAA O=c1[nH]c2ccc(S(=O)(=O)NC[C@H](Cc3ccccc3F)c3ccccc3)cc2s1 1428848 CNCPMBYXAZZVJQ-KRWDZBQOSA-N 442.537 4.034 0 50 IIAA CCOC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OCC)C1c1ccccc1F 1459566 AWWKNERKTCJJTK-UHFFFAOYSA-N 427.447 4.458 0 50 IIAA CC(C)NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 3003045 XIDOFKTUKCVREK-UHFFFAOYSA-N 449.787 4.362 0 50 IIAA CC1CCC(N2CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](c3ccc(F)cc3)C2=O)CC1 3038620 AOVPMYGYYZHBID-GLVQYQCOSA-N 438.499 4.045 0 50 IIAA O=C(/C=C/c1cc(F)ccc1F)NC[C@H]1Cc2cc(-c3cncnc3)cc(Cl)c2O1 11964630 BLUMTQBORFAOFY-HVTRQVLWSA-N 427.838 4.208 0 50 IIAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)Cc3csc(C(C)=O)c3)C2)c(C)c1 12297363 CWTTZQHLDYGUNZ-SFHVURJKSA-N 442.581 4.468 0 50 IIAA COc1ccc(CN(C)Cc2cc3cc(F)ccc3[nH]2)cc1OC[C@H](O)CN(C)C(C)C 12596854 GMOKQICMMRSOGF-JOCHJYFZSA-N 443.563 4.028 0 50 IIAA CC(C)n1cc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)cn1 15063817 JQGULMKTQQMJKE-UHFFFAOYSA-N 434.588 4.459 0 50 IIAA CCN1CCN(c2ccc(NC(=O)c3cc(Cl)cc(Br)c3O)cc2)CC1 19313635 KSHLWTJIMMMINL-UHFFFAOYSA-N 438.753 4.202 0 50 IIAA O=C(c1nc2ccc(Cl)cn2c1CNCCc1ccccn1)N1CCCCCCC1 19334495 OVLVPJUXWZMKST-UHFFFAOYSA-N 425.964 4.121 0 50 IIAA O=C([C@@H]1COc2ccc(Cl)cc2C1)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1 116493245 MAQDMYONXYMZKW-RDJZCZTQSA-N 441.890 4.486 0 50 IIAA CCCCn1c(SCCCN2CCN(C(C)C)CC2)nc2sc(C)c(C)c2c1=O 170605475 MUMHQFMAYNIIGS-UHFFFAOYSA-N 436.691 4.383 0 50 IIAA CCCC(=O)c1cn(CC(=O)N2CCC[C@@]3(CCc4cnc(C)nc43)C2)c2ccccc12 1704313359 LWGIJYOMCRBECJ-AREMUKBSSA-N 430.552 4.229 0 50 IIAA O=C(CCN1C(=O)NC2(CCCCC2)C1=O)N[C@H](c1cccc2ccccc12)C(F)(F)F 1875258479 PMPULAJDEDDCEY-LJQANCHMSA-N 447.457 4.204 0 50 IIAA O=C(NC[C@@H](NC(=O)c1cncc2sccc12)c1ccc2ccccc2c1)c1cocn1 1875361457 SPHCALQBPWTODG-HXUWFJFHSA-N 442.500 4.339 0 50 IIAA O=C(COC(=O)c1cc(CCc2ccccc2)ccc1O)c1ccc(N2CCCC2=O)cc1 2325862264 OBYGRWYGIZIHLS-UHFFFAOYSA-N 443.499 4.344 0 50 IIAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccccc1I 678878 BWMYXCHQNCKTLD-UHFFFAOYSA-N 446.697 4.080 0 50 IIAA O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1 683423 PGBUTXRQVIJLSL-UHFFFAOYSA-N 432.904 4.309 0 50 IIAA COc1ccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 1078054 GVPDJOIZGHXZDO-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA COC(=O)C1=C(C)NC(=S)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 1087582 MBXGDXOUDQNCJD-FQEVSTJZSA-N 438.940 4.159 0 50 IIAA O=C(N/C(=C/c1ccc(Br)cc1)C(=O)N1CCCCC1)c1ccccc1F 1177343 BJDQRDJXGDNRCC-XMHGGMMESA-N 431.305 4.372 0 50 IIAA CC1(C)CC(NC(=O)c2ccn(COc3ccc(Cl)cc3Cl)n2)CC(C)(C)N1 2794311 QXJSWOOCNTYHNL-UHFFFAOYSA-N 425.360 4.265 0 50 IIAA COc1ccccc1NC(=S)NCC(C)(C)CNC(=S)Nc1ccccc1OC 3253359 LKENPSOHICOTIA-UHFFFAOYSA-N 432.615 4.003 0 50 IIAA COc1ccc(C(=O)/N=c2\sc3c(n2CC(=O)N(c2ccccc2)C(C)C)CCC3)cc1 4531450 ZRGTWDKYHHVUML-QPLCGJKRSA-N 449.576 4.230 0 50 IIAA CCOc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCCN2CCCC2=O)cc1 11768073 FCYJXMYSUSVNAO-MHZLTWQESA-N 445.563 4.443 0 50 IIAA Cc1nn(C)c(Cl)c1CN1CCC(Oc2ccccc2C(=O)N2CCCCC2)CC1 12437508 RISXVZRKJJSZAW-UHFFFAOYSA-N 430.980 4.051 0 50 IIAA CCN(CC)[C@H]1CCN(C(=O)c2cnn(-c3nccc(-c4cccs4)n3)c2C(C)C)C1 12454823 REVUDNLOADPHIZ-KRWDZBQOSA-N 438.601 4.071 0 50 IIAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2cc(OC)c(O)c(OC)c2)CC1 14974090 FBGGUGOXSSGVSV-UHFFFAOYSA-N 447.959 4.451 0 50 IIAA CC(C)NC(=O)[C@@H]1C[C@@H](NC2C3CC4CC(C3)CC2C4)CN1Cc1ccccc1Cl 23360127 JVAAZOPTFODRPO-XOOFUVGUSA-N 430.036 4.222 0 50 IIAA Cc1sc(I)c(Br)c1I 43827708 XBAGZXADGJIDLT-UHFFFAOYSA-N 428.858 4.028 0 50 IIAA in-vitro O=C(CCc1ccc(Cl)cc1)N1CCC[C@H](N2CCN(c3ccc(F)cc3)CC2)C1 55252563 HMKFSLLMQOKBEB-QHCPKHFHSA-N 429.967 4.225 0 50 IIAA COc1ccc(Cl)cc1C(=O)NCc1nnc2ccc(-c3ccc(Cl)cc3)nn12 169778489 BYYSQZSNDXFCAD-UHFFFAOYSA-N 428.279 4.037 0 50 IIAA CC(C)c1nn(C)c2sc(C(=O)N[C@H](C)c3cc(F)ccc3N3CCN(C)CC3)cc12 463636611 BPNRIXCDXGMNIP-OAHLLOKOSA-N 443.592 4.140 0 50 IIAA CC(C)=CC[C@]1(C(=O)N2CCCC2)C[C@H]2CC[C@@H]1N2C(=O)c1nc2ccc(C)cn2c1F 1704312778 AHKUNCMXXFGBPA-WYEJZRMESA-N 438.547 4.124 0 50 IIAA O=C(NC[C@@H](CO)Cc1cccc(F)c1)c1ccccc1-c1ccc(Cn2ccnc2)cc1 1875265149 RPCIQZMZHSHVCP-QFIPXVFZSA-N 443.522 4.319 0 50 IIAA O=C(N=c1cc(-c2cccc(Cl)c2Cl)[nH][nH]1)c1ccc2c(c1)nc(O)n2C1CC1 1875332376 PWJVIDNHWMOOQO-UHFFFAOYSA-N 428.279 4.448 0 50 IIAA O=C(CSCc1cc(=O)n2ccccc2n1)N1c2ccccc2CCc2ccccc21 2325730288 FNZKCFISYHKWAO-UHFFFAOYSA-N 427.529 4.391 0 50 IIAA Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N(C)Cc4cn(C)nc4C)c3n2)cc1 999351 DOOAYMMDWWIAJQ-UHFFFAOYSA-N 442.445 4.038 0 50 IIAA CS(=O)(=O)Nc1ccc(C2=NN(C(=O)C3CCCCC3)[C@H](c3cccc(F)c3)C2)cc1 1053130 CKOOOUJCBSESEQ-QFIPXVFZSA-N 443.544 4.455 0 50 IIAA CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)NC3CCCCC3)nc2s1 1057018 FNRYUITUAKHNRC-UHFFFAOYSA-N 431.583 4.203 0 50 IIAA C[C@@H](NC(=O)c1cc(-c2cccnc2)nc2ccc(Br)cc12)[C@H]1CCCO1 1073730 LGZNFBJQPHHABD-ZUOKHONESA-N 426.314 4.357 0 50 IIAA COc1ccc([C@H]2CC(c3ccc4ccccc4c3OC(C)=O)=NN2C(C)=O)cc1OC 1143534 ICYDNGYENFUFKK-JOCHJYFZSA-N 432.476 4.480 0 50 IIAA COC(=O)[C@@H]1CC(=O)N(C23CC4CC(CC(C4)C2)C3)[C@H]1c1ccc(Br)cc1 8452326 VHYAFUXHXVNYCL-SSKGIWQCSA-N 432.358 4.481 0 50 IIAA CCN(CC)C(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1OC 8666472 VPLXSFQWQCUTHV-NBVRZTHBSA-N 431.330 4.097 0 50 IIAA CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3ccc(Cl)cc3)n2)cc1 8687474 PPKGLFAPTQFTOC-QPJJXVBHSA-N 428.901 4.060 0 50 IIAA O=C(CCc1ccc2c(c1)OCO2)N1CC[C@@]2(CCCN(Cc3ccc(F)c(F)c3)C2)C1 11815220 MCJLZSPMMRRYEI-RUZDIDTESA-N 442.506 4.141 0 50 IIAA Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@H]1CCCN(C(=O)[C@@H]2CCOC2)C1 12279677 OGZLTUCJAATVLL-LEWJYISDSA-N 428.536 4.257 0 50 IIAA CCOC(=O)N1CCC(N2CCC[C@@H](CCC(=O)NCc3ccccc3Cl)C2)CC1 12441565 RDYLDIRXHHVNHD-SFHVURJKSA-N 435.996 4.069 0 50 IIAA CCN(Cc1cc(OC)c2c(c1)OCO2)C[C@@H]1CCCN(CCc2cccc(F)c2)C1 12477990 JKYBSNOPMCAQQC-FQEVSTJZSA-N 428.548 4.340 0 50 IIAA COc1cc(CNCc2cc(C(C)C)no2)ccc1OC[C@H](O)CN(C)C1CCCCC1 12596727 LBFMBKMHPDPJII-OAQYLSRUSA-N 445.604 4.101 0 50 IIAA CN1CCN(C(=O)c2cc(Cl)ccc2NC(=O)c2ccc(Cl)cc2Cl)CC1 15994326 UGCAWVAWJKKZIP-UHFFFAOYSA-N 426.731 4.287 0 50 IIAA O=C(NCc1ccco1)c1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)sc2c1CCCCC2 19636206 SVIOLVAZNDIQBZ-CVEARBPZSA-N 442.537 4.146 0 50 IIAA COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@]32C(=O)N(C)c3ccc(C)cc32)cc1 226945767 HHFCVIJJMXIHEJ-ZEQKJWHPSA-N 425.488 4.377 0 50 IIAA CCOC(=O)c1c(CCO)n(C)c2cc(Br)c(OCc3ccccc3)cc12 230551556 PVJCCDMVWCSVQW-UHFFFAOYSA-N 432.314 4.231 0 50 IIAA CC(C)C[C@@H](NC(=O)[C@H]1CC(=O)N(Cc2ccccc2Cl)C1)c1nc2ccccc2[nH]1 252499978 SKTXFCLGWQPUEU-LAUBAEHRSA-N 438.959 4.468 0 50 IIAA COc1ccc(NC(=O)c2cc3n(n2)CCCC3=O)cc1OCc1ccc2ccccc2n1 1875387605 PMCONUAOSORKGI-UHFFFAOYSA-N 442.475 4.248 0 50 IIAA Cn1ncc(C(=O)NC[C@H]2CN(C(=O)OC(C)(C)C)CC(C)(C)C2)c1Cc1ccccc1 2325825572 VQUKBKDYPBPGFD-IBGZPJMESA-N 440.588 4.024 0 50 IIAA COc1ccccc1[C@@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 638521 DERZLUVZTVSYJV-OAHLLOKOSA-N 436.961 4.014 0 50 IIAA Cc1ccccc1N1C(=O)C(Cl)=C(Nc2ccc(I)cc2)C1=O 949115 ZCEHKQUJJLINJY-UHFFFAOYSA-N 438.652 4.035 0 50 IIAA Cc1ccc(C(=O)N(CCCN(C)C)CC2CCN(C3Cc4ccccc4C3)CC2)s1 11873308 JPEWMDUKIYGQQM-UHFFFAOYSA-N 439.669 4.330 0 50 IIAA Cc1ccc2[nH]c(SCC(=O)NC[C@@H]3Cc4cc(-c5ncccc5C)ccc4O3)nc2c1 11971703 LMMGNTIMISRVEK-IBGZPJMESA-N 444.560 4.454 0 50 IIAA O=C(NCCN1CC[C@H](c2ccccc2)C1)c1cc(COc2cccc3cnccc23)on1 12198867 NMILAYMQNUXDAI-NRFANRHFSA-N 442.519 4.021 0 50 IIAA COC(=O)c1cc(CNC(=O)c2cccc(Cl)c2)cc(NC(=O)Cc2ccsc2)c1 12209162 VEVZFHUTAMIDDG-UHFFFAOYSA-N 442.924 4.299 0 50 IIAA Cc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(-c3cccn3C)n[nH]2)n1 13595211 XSOMZBSGURUWAA-RUZDIDTESA-N 436.519 4.388 0 50 IIAA CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1ccccc1Cl)CC2 14533717 FOPYLFABYMUVAH-UHFFFAOYSA-N 441.959 4.168 0 50 IIAA CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(C/C(C)=C/c1ccccc1)CC2 14748624 WBCJALZQPCJHNF-ZBJSNUHESA-N 446.595 4.236 0 50 IIAA CC(C)n1cc(C(=O)NCC2CCCCC2)c(=O)c(C(=O)N(C)CCc2ccccc2)c1 14990862 XVPMYINGSQCBPS-UHFFFAOYSA-N 437.584 4.054 0 50 IIAA Cc1cc(C)cc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2ccco2)CC3)c1 20917521 ISDXVQLGWDXZTK-QFIPXVFZSA-N 435.572 4.063 0 50 IIAA CCC(=O)Nc1ccc(C)c(NC(=O)N2CCNC(=O)[C@@H]2c2ccccc2C(F)(F)F)c1 170593745 QMDANHBWLWRYRU-IBGZPJMESA-N 448.445 4.067 0 50 IIAA COc1ccc(CNCCC(=O)N(C)Cc2ccccc2Br)cc1Cl 237337325 VSZKDNVAMLOVCS-UHFFFAOYSA-N 425.754 4.249 0 50 IIAA Cc1sc(Br)c(C(=O)N2CCC(CN3C[C@H](C)O[C@H](C)C3)CC2)c1C 241784823 RXAYQWSDHYABQT-BETUJISGSA-N 429.424 4.089 0 50 IIAA C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C(=S)Nc1ccc(C(N)=O)cc1)OCCO3 726453504 IDGHZVLBTHQGJD-HNNXBMFYSA-N 437.565 4.142 0 50 IIAA O=C(c1ccc(COc2ccccc2)cc1)N1C[C@@H](O)[C@H](Cc2ccnc3ccccc23)C1 1704352872 LDZMTZKAJLXTNP-YIXXDRMTSA-N 438.527 4.489 0 50 IIAA C[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)CN1C(=O)c2ccccc2C1=O 832671 AEOYWQXGYLRKDO-VGSWGCGISA-N 425.488 4.261 0 50 IIAA COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=O)c1ccc2c(c1)OCCO2 1065243 UPDYAGVFMMRGHE-UHFFFAOYSA-N 429.428 4.492 0 50 IIAA O=C(CCCCCN1C(=O)c2ccccc2C1=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3 1747128 XCLPNQXKHXTONJ-UHFFFAOYSA-N 445.471 4.044 0 50 IIAA O=C(NCCc1c[nH]c2ccccc12)/C(=C\c1ccc(O)cc1)NC(=O)c1ccccc1 2299917 IVLBHMUTVQNIRO-LFVJCYFKSA-N 425.488 4.003 0 50 IIAA Cc1ccc(Cl)c(OCc2ccc(C(=O)Nn3c(S)nc4ccccc4c3=O)o2)c1 2793234 OPIIFLAGYASLSN-UHFFFAOYSA-N 441.896 4.203 0 50 IIAA CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cccc(Br)c1 2868519 HPUQBWINHDZDNU-UHFFFAOYSA-N 447.358 4.370 0 50 IIAA COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O 3816292 WOSKHXYHFSIKNG-UHFFFAOYSA-N 426.860 4.072 0 50 IIAA fda C[C@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N[C@@H](C(=O)O)c1ccccc1 6142088 OZBPVMCJZLVYJH-UPCLLVRISA-N 443.455 4.169 0 50 IIAA O=C(NC[C@@H]1Cc2c(F)ccc(-c3ncccn3)c2O1)[C@@H]1CCCc2c1[nH]c1ccccc21 11971859 HUTDRTUXNOINCI-MAUKXSAKSA-N 442.494 4.304 0 50 IIAA C[C@@H](Cc1ccc2c(c1)OCO2)CN1CCC2(CCC(=O)N2Cc2ccccc2F)CC1 12280993 BBYCDXQQOLFISO-IBGZPJMESA-N 438.543 4.390 0 50 IIAA CCOC(=O)[C@]1(Cc2ccccc2F)CCCN(C(=O)c2cccc(-n3cccn3)c2)C1 12583231 OPZQNWOUSXBOGY-VWLOTQADSA-N 435.499 4.040 0 50 IIAA COc1ccc(-c2ccc(C(=O)N3C[C@@H]4C[C@H]3C(=O)N4c3ccccc3SC)o2)cc1 14981034 PZQBPLVCTSSBHJ-LPHOPBHVSA-N 434.517 4.307 0 50 IIAA Cc1cnc(-n2ncc(C(=O)N3CCOc4ccccc4C3)c2C)nc1-c1cccs1 14994475 KIQWKMNBXCGYHY-UHFFFAOYSA-N 431.521 4.042 0 50 IIAA COc1ccccc1N1CCN([C@H]2CCCN(C(=O)CCCCc3ccccc3)C2)CC1 15073119 FKOFAFQJIWFMMN-DEOSSOPVSA-N 435.612 4.221 0 50 IIAA O=C([C@H]1CC(c2ccccc2F)=NO1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20328150 CIOLNALRFDAQJG-RUZDIDTESA-N 443.522 4.253 0 50 IIAA COc1ccc(N2C(=O)C[C@@H](SCCC(=O)Nc3ccc(Cl)cc3C)C2=O)cc1 101160274 KRVSAGIETHFAKQ-GOSISDBHSA-N 432.929 4.051 0 50 IIAA COc1ccc(Oc2ccc(S(=O)(=O)N3CCN(C)C[C@H]3c3ccccc3)cc2)cc1 1309016339 GKISFMROBMPRRD-DEOSSOPVSA-N 438.549 4.165 0 50 IIAA O[C@]1(c2ccccc2)CCC[C@@H]2CN(Cc3cccc(OCCCn4ccnc4)c3)C[C@@H]21 1704338364 SNFDFLGADFVGDN-NPAAKHOSSA-N 431.580 4.472 0 50 IIAA C[C@H](c1ccc(Cl)cc1)c1noc(Cn2cnc3ccc(Br)cc3c2=O)n1 1875335250 YPIHMDYRHJXDBO-LLVKDONJSA-N 445.704 4.396 0 50 IIAA CN1C(=O)CN(c2nc3ccccc3c(=NCc3ccc(Cl)cc3)[nH]2)Cc2ccccc21 2325866789 ZWCDHSVONAFZMU-UHFFFAOYSA-N 443.938 4.300 0 50 IIAA COC(=O)c1c(C(=O)OC)c2cc(-c3ccccc3Cl)ncn2c1C(=O)c1ccccc1 632505 KPKOXZBNQZGJCD-UHFFFAOYSA-N 448.862 4.459 0 50 IIAA CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1 755001 CVLABZZAYVPDQK-UHFFFAOYSA-N 437.546 4.466 0 50 IIAA CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3nc(C)cs3)n2CC)cc1 813890 JXDIGFHLKDYDDP-AWEZNQCLSA-N 431.587 4.496 0 50 IIAA Cc1cc(NC(=O)[C@@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)ccc1Br 2878055 TTYUNVNAELELPE-GFCCVEGCSA-N 445.766 4.204 0 50 IIAA O=C(O)c1cc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)ccc1Cl 8443176 MNICPKYMSKCYEN-LIKPIUCQSA-N 429.859 4.435 0 50 IIAA O=C(CSc1ccccc1)NC[C@H]1CCC2(CCN(Cc3ccccc3F)CC2)O1 11880570 YAJLQWKRSWKABK-HXUWFJFHSA-N 428.573 4.248 0 50 IIAA CCOc1cc(C(=O)N[C@H](CC(=O)O)c2cccc(Cl)c2)cc(OCC)c1OCC 12411422 ZICRXIZYDJLYTO-QGZVFWFLSA-N 435.904 4.482 0 50 IIAA CN(C)C(=O)N1CCC(C(=O)N2CCC[C@@H](C(=O)c3ccc(-c4ccccc4)cc3)C2)CC1 12459589 VFCMRNPRYQRYTQ-XMMPIXPASA-N 447.579 4.169 0 50 IIAA CC[C@@H](Sc1nnc(COc2ccccc2C)n1C)C(=O)Nc1ccc(C(C)=O)cc1 13617959 QVUAHHMYNZYKCO-HXUWFJFHSA-N 438.553 4.415 0 50 IIAA CCn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1cc(Cl)ccc1OC 17101943 HHKMQBNSLHNFES-UHFFFAOYSA-N 438.340 4.406 0 50 IIAA CCn1c(CC23CC4CC(CC(C4)C2)C3)nnc1SCc1cc(=O)n2ccsc2n1 19634833 XREPBFXNGFWOGW-UHFFFAOYSA-N 441.626 4.419 0 50 IIAA Cc1c(NS(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)nnn1Cc1ccccc1F 170617446 GXMRBNLSCJLIOH-UHFFFAOYSA-N 448.829 4.247 0 50 IIAA CCOC(=O)C1([C@H](C)NCc2ccc3c(n2)CCCC3)CCN(C(=O)OC(C)(C)C)CC1 252482025 CWVRVKPSRANLMI-SFHVURJKSA-N 445.604 4.019 0 50 IIAA CCOC(=O)c1cnc(O)c2c1OC(=O)C[C@H]2c1ccccc1OCc1ccccc1F 253496582 RNSHWCQHLYKSSZ-INIZCTEOSA-N 437.423 4.123 0 50 IIAA COc1cccc(OCCSc2nc3ccccc3n2CC(=O)NCc2ccco2)c1 334161500 BLCNODBKXFKBAB-UHFFFAOYSA-N 437.521 4.125 0 50 IIAA CC(=O)Nc1cccc2c1ccn2CC(=O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]21 409414213 IKBQBFFWOBRDLO-GNDQFBHHSA-N 446.595 4.021 0 50 IIAA biogenic CCSCc1nnc2sc(-c3cc(I)ccc3Cl)nn12 1772491336 AUTVIABAROTMCH-UHFFFAOYSA-N 436.731 4.364 0 50 IIAA CC1CCN(S(=O)(=O)c2ccc3nc(NC(=O)c4ccc(F)cc4)sc3c2)CC1 1775976791 PXPFZLJQNRTUFV-UHFFFAOYSA-N 433.530 4.108 0 50 IIAA O=C(c1ccco1)N1CCc2nc(=NCc3cccc(Oc4ccccc4)c3)[nH]cc2C1 1857603241 XAFCVIFWETYIAA-UHFFFAOYSA-N 426.476 4.094 0 50 IIAA Cc1[nH]nc(C(=O)N2CCCOc3cccc(c3)CC[C@@H]3CCCCN3CC2)c1Cl 1857707768 ZVZWMQMFWVCKOA-IBGZPJMESA-N 430.980 4.084 0 50 IIAA O=C(N[C@@H]1Cc2ccccc2NC1=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1 2325770877 ZCXKZRAJXPQMIL-OAQYLSRUSA-N 428.517 4.148 0 50 IIAA COc1ccc(C(=O)N2CCC[C@H](NC(=O)[C@H](OCC(C)C)C(C)C)C2)c(C(F)F)c1 2325827359 DDLPHJIOIYTWJA-OXJNMPFZSA-N 440.531 4.051 0 50 IIAA O=C(N[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCCc2ccccc21 986323 LKRAEVAUDLYSIV-HSZRJFAPSA-N 425.488 4.014 0 50 IIAA CCCOc1ccc(-c2nc3s/c(=C\c4ccc(Cl)c(Cl)c4)c(=O)n3n2)cc1 2699615 LBUDBEIZPHXWQG-BOPFTXTBSA-N 432.332 4.461 0 50 IIAA O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)Nc1ccc(F)cc1 2885161 GUARJPNMKUDMKV-UHFFFAOYSA-N 440.924 4.108 0 50 IIAA COCCNC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 2945356 PDUAIQSYECUBEX-OCCSQVGLSA-N 437.249 4.226 0 50 IIAA CCN(CC)CCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl 2987493 KCGYXWBWHBVWJD-UHFFFAOYSA-N 443.857 4.123 0 50 IIAA O=C(Nc1nnc(SCC(=O)N2CCc3ccccc32)s1)c1ccccc1Cl 2997891 OTFJPECDERIZFL-UHFFFAOYSA-N 430.942 4.125 0 50 IIAA CCOC(=O)[C@]1(Cc2cccc(Cl)c2)CCCN(C(=O)CSc2ccncc2)C1 11936880 ODTJGYOLKNAGLW-QFIPXVFZSA-N 432.973 4.242 0 50 IIAA COCCN(Cc1ccc2nsnc2c1)CC1CCN(Cc2ccccc2OC)CC1 12192995 PMZVJMYIXVVLRZ-UHFFFAOYSA-N 440.613 4.061 0 50 IIAA CC[C@H](C)CN1CCC2(CC1)C(=O)N(Cc1cccc(OC)c1)C(=O)N2CCC(C)C 14536626 OYPRTBGIGBOWOF-FQEVSTJZSA-N 429.605 4.386 0 50 IIAA CCOC(=O)C1(C[C@@H]2CCCCO2)CCN(Cc2ccc(CN3CCCC3)s2)CC1 14950684 YQLMGNCOBYCJTA-FQEVSTJZSA-N 434.646 4.448 0 50 IIAA CCCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCC3)nnc1C1CC1 17099157 APBVKXJTGVQAKD-UHFFFAOYSA-N 434.587 4.023 0 50 IIAA O=C(NCCc1ccccc1)C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1 19742678 MKPTVBWRVPEJSU-UHFFFAOYSA-N 426.564 4.208 0 50 IIAA O=c1c2c3c(sc2ncn1Cc1ccccn1)C[C@H](NCc1ccccc1Cl)CC3 19799426 VASYEMSTTHDVSN-MRXNPFEDSA-N 436.968 4.202 0 50 IIAA Cc1cccc(N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccc(Cl)cc2)c1 101471815 IASATCXIEPJJDH-XGHQBKJUSA-N 432.973 4.149 0 50 IIAA O=C(N[C@H]1CCN(c2cc(-c3ccc(F)cc3)n[nH]2)C1)c1cccc(OC(F)(F)F)c1 169754152 WPDDWTJOQGENIM-INIZCTEOSA-N 434.393 4.123 0 50 IIAA CCc1ccc(CN2CCN(C(=O)c3cnccc3NC(=O)OC(C)(C)C)CC2)s1 170602295 WVOQUUZPIHAMBS-UHFFFAOYSA-N 430.574 4.011 0 50 IIAA CS(=O)(=O)Cc1cccc(C(=O)Nc2ccc(C(F)(F)F)c(Br)c2)c1 170605322 KHUDTSCKEIODSZ-UHFFFAOYSA-N 436.249 4.265 0 50 IIAA COc1cc(/C=C/C(=O)O)cc(I)c1OCc1ccc(F)cc1 226335955 GWXZATDJCJOKKY-QPJJXVBHSA-N 428.197 4.116 0 50 IIAA O=C(NC[C@]1(O)[C@H]2[C@H]3C[C@@H]4[C@@H]5[C@H]3[C@H]1[C@@H]5C[C@H]42)c1ccc(-c2ccccc2OC(F)(F)F)o1 427996550 OOUOZJJKSWVOLL-ZLEFWTIJSA-N 445.437 4.084 0 50 IIAA COc1ccc2cc(C(=O)N[C@@H](C)[C@@H](NC(=O)c3coc(C(F)F)c3)C(C)C)n(C)c2c1 2325876871 CTLOMTRWNZEOAW-RBZFPXEDSA-N 447.482 4.290 0 50 IIAA O=C1N([C@H]2CC[C@H](O)CC2)CCC[C@]12CCCN2Cc1ccc2cc(Cl)ccc2n1 2356138104 FAABIAWXCFMDEV-PQNGQFLHSA-N 427.976 4.149 0 50 IIAA COC(=O)c1cc(C)sc1NC(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O 1062463 PKYDPOSMHDCNRC-ZDUSSCGKSA-N 444.456 4.304 0 50 IIAA O=C(c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O)n1nnc2ccccc21 1109945 BMEIDBKANKPBNZ-UHFFFAOYSA-N 433.427 4.079 0 50 IIAA Cc1cccc(C(=O)N2N=C(c3ccc(Br)cc3)C[C@]2(O)C(F)(F)F)c1 1212903 XPOLWBHEMLWILY-KRWDZBQOSA-N 427.220 4.259 0 50 IIAA COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC 2244144 XJRGWWYKCGWQHH-QFIPXVFZSA-N 447.487 4.238 0 50 IIAA in-vitro O=C(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 2508186 OCMZRMNYEXIKQI-QFIPXVFZSA-N 437.492 4.244 0 50 IIAA in-vitro Cc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1C 2840743 WAQIDILOXNVJQP-UHFFFAOYSA-N 435.322 4.423 0 50 IIAA CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nc2sc3c(c2c1=O)CCCC3 9459779 KHETUBNIRIMHDZ-UHFFFAOYSA-N 443.594 4.405 0 50 IIAA CCN1C(=O)C[C@@](CC(=O)N2CCC[C@H](c3ccccc3C)C2)(c2ccccc2C)C1=O 12156551 FCMLLMQAWUZORD-IDISGSTGSA-N 432.564 4.116 0 50 IIAA COC(=O)c1c(NC(=O)c2ccc(OC)cc2)c2cc(NCc3ccc(C)o3)cnc2n1C 14746329 ZQIYXMIPCWYAHY-UHFFFAOYSA-N 448.479 4.134 0 50 IIAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CCC(=O)O)c2C(=O)NCc2ccco2)C1 17098015 PQHYNLWILRRVJG-ZDUSSCGKSA-N 432.542 4.225 0 50 IIAA O=C(NCc1cccc(F)c1F)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 19608157 SBKGJJTWYRUODS-UHFFFAOYSA-N 437.490 4.333 0 50 IIAA O=C(CN1Cc2ccccc2O[C@H](c2ccccc2)C1)N1CCC(c2ccncc2)CC1 39371663 RHDQVUJJSHPBJG-SANMLTNESA-N 427.548 4.424 0 50 IIAA O=C(NCc1cccc(-c2nc(-c3ccncc3)no2)c1)c1ccnc(OC2CCC2)c1 170610176 SMCANTNXDHAVAF-UHFFFAOYSA-N 427.464 4.055 0 50 IIAA O=C(NCc1ccc(Oc2cccc(F)c2)nc1)[C@H]1CC(c2c(F)cccc2F)=NO1 170632917 UXDSOAWWEGJVLJ-LJQANCHMSA-N 427.382 4.101 0 50 IIAA COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccco2)[C@H](c2ccc(Cl)cc2)CN1C 230100389 RRKPADJAYXCCCA-CODAWKSHSA-N 436.895 4.317 0 50 IIAA Cc1c(C2CC2)nc2ccc(Br)cc2c1C(=O)N[C@H](C)CO[C@@H]1CCOC1 440874659 XSZXMSBVFXUEMK-MLGOLLRUSA-N 433.346 4.107 0 50 IIAA Cn1c(O)nc2ncc(-c3cccc(C(=O)N4CCC[C@@]5(C4)OCc4ccccc45)c3)cc21 483840357 OPPARVGFIYMOAT-SANMLTNESA-N 440.503 4.003 0 50 IIAA CCOC(=O)Nc1ccc(NC(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)cc1 726230537 OXYPPFQNAZMYHF-UHFFFAOYSA-N 428.464 4.277 0 50 IIAA Cc1ccc2cccc(C(=O)NC3CC4(CCN(C(=O)c5cc(C6CC6)no5)CC4)C3)c2n1 1875325721 AHTMDONDOLEINZ-UHFFFAOYSA-N 444.535 4.223 0 50 IIAA CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C(=O)OC)cc3)C(=O)[C@@H]12 1092984 OIRVXXYXCOYSQP-MSSGHMPVSA-N 437.495 4.434 0 50 IIAA COc1c(C)cc(Br)cc1C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2 1123438 UOMVRBWQIWSOJO-VIFPVBQESA-N 437.359 4.304 0 50 IIAA O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccc(COc2ccccc2)cc1 1139180 MNGYZXNTRADXRG-UHFFFAOYSA-N 447.560 4.229 0 50 IIAA Cc1ccc(NC(=O)C2=C(c3ccccc3)NC(=S)N[C@@H]2c2ccc3c(c2)OCO3)cc1 1143365 XVPZMZHTLYTSCN-HSZRJFAPSA-N 443.528 4.293 0 50 IIAA CCc1ccccc1N(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 1174016 WZKVPOKMUOJMON-UHFFFAOYSA-N 442.968 4.414 0 50 IIAA COc1ccc(N(CC(=O)Nc2ccccc2F)S(=O)(=O)c2ccccc2)cc1Cl 1174534 JUUSOBPMRCCBND-UHFFFAOYSA-N 448.903 4.322 0 50 IIAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)nc(C)n1 1214849 SJURAENRCFRABK-UHFFFAOYSA-N 438.553 4.444 0 50 IIAA COC(=O)c1ccc([C@H]2[C@@H](Oc3ccc(OC)cc3)C(=O)N2CCc2ccc(F)cc2)cc1 1441258 AQXBQGYAFTXKCN-BJKOFHAPSA-N 449.478 4.195 0 50 IIAA CCOC(=O)c1c(NC(=O)CCSC(C)=O)sc(C(=O)Nc2ccccc2)c1C 2951814 KIDIXVVGFUIVMO-UHFFFAOYSA-N 434.539 4.094 0 50 IIAA COc1cc(C(=O)Nc2ccc(C(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)cc(OC)c1OC 4808908 KPBWXBSOBVVWTG-HOTGVXAUSA-N 426.513 4.368 0 50 IIAA O=S(=O)(c1ccccc1)N(C[C@H](O)CN1CCCCC1)c1cc(Cl)ccc1Cl 6078911 WYOGSECFUCZJIY-QGZVFWFLSA-N 443.396 4.036 0 50 IIAA CN1CCC(N(C)C(=O)CC[C@@H]2CCCN(Cc3ccc(C(F)(F)F)cc3)C2)CC1 12000982 XBNUDTPCTRPKBK-SFHVURJKSA-N 425.539 4.250 0 50 IIAA S=C(Nc1ccc2c(c1)OCCO2)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 17101988 BJBVZDUTBIBHES-UHFFFAOYSA-N 438.380 4.279 0 50 IIAA C[C@@H]1CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Cl)cc4)cc3)C(=O)[C@@H]2C1 17986737 ZJDAOUVKRNSFRV-JSNMRZPZSA-N 439.895 4.305 0 50 IIAA CC[C@H](C)C(=O)N1CCC([C@H](Cc2ccccc2F)N(C)Cc2cn(C)nc2C)CC1 23153548 QFQQAQUHTOLAFJ-UUOWRZLLSA-N 428.596 4.195 0 50 IIAA C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)c1cccc(CSc2nccn2C)c1 170601391 FBCQVUBJENOWBJ-LPHOPBHVSA-N 444.601 4.088 0 50 IIAA COc1ccc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c32)cc1O 217808874 DZMFABCNVCLCEL-QGZVFWFLSA-N 430.412 4.321 0 50 IIAA biogenic COc1ccccc1[C@H](NC(=O)OC(C)(C)C)c1noc([C@H](c2ccccc2)N(C)C)n1 225631385 SIYCBEFRTULGTL-PMACEKPBSA-N 438.528 4.343 0 50 IIAA O=C(COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)N[C@H]1CCCc2ccccc21 239297261 DVLDUQMWGKYIHO-QGGDEUQGSA-N 446.385 4.457 0 50 IIAA CSCC[C@H](NC(=O)C[C@@H](c1ccsc1)n1cccc1)c1nnc2ccccn12 263587556 IFSOZDDERJNFHD-ROUUACIJSA-N 425.583 4.182 0 50 IIAA O=C(NCc1ccc(N2CCCCC2)nc1)N1CCC2(CCN(Cc3ccccc3)CC2)C1 431821767 LURVSOABVNNPQC-UHFFFAOYSA-N 447.627 4.270 0 50 IIAA O=C(NC[C@@H]1CCN(Cc2ccccc2)C1)NC[C@H](O)c1ccc(-c2ccccc2)cc1 792226510 QZKWDTQQYNMKRA-NVQXNPDNSA-N 429.564 4.208 0 50 IIAA O=C(NC[C@H]1CCCN(c2ncccn2)C1)N(Cc1ccccc1F)[C@H]1C[C@H]2CC[C@H]1C2 1875255768 BXZKWPGOTSFXLD-SRYPRDQNSA-N 437.563 4.233 0 50 IIAA O=C(NC[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]1C[C@@H]2C[C@@H]2C1)c1c(F)ccc2ccncc12 1875359176 WVKUXLLSHUEELB-CBPXPLCBSA-N 443.522 4.103 0 50 IIAA Cc1ccc(C)c(C(=O)N2CC[C@H]([C@@H]3CCCN(C(=O)c4cccc5oc(O)nc45)C3)C2)c1 1875361735 ZUWYILYFXMREIQ-MOPGFXCFSA-N 447.535 4.165 0 50 IIAA CCCc1onc(C)c1C(=O)NC1C(C)(C)C(NC(=O)c2c(C)noc2CCC)C1(C)C 2325742667 XSPXJRVXHQBFHA-UHFFFAOYSA-N 444.576 4.147 0 50 IIAA Cc1nc(-c2ccsc2)sc1C(=O)NC1(CNC(=O)[C@H](OCC(C)C)C(C)C)CC1 2325830021 YDMOVRKTSZAWII-QGZVFWFLSA-N 449.642 4.256 0 50 IIAA CSc1nnc2c(n1)O[C@H](c1ccccn1)N(C(=O)c1ccccc1)c1ccccc1-2 1120009 XWYWDMPKOFJQIF-JOCHJYFZSA-N 427.489 4.394 0 50 IIAA CCCCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3SCCC(=O)N32)cc1OC 2508884 WCLWAIXKDAXAFZ-NRFANRHFSA-N 446.569 4.476 0 50 IIAA Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3F)n2C)cc1 2841636 SOTUGBJEWPZGAM-UHFFFAOYSA-N 435.322 4.423 0 50 IIAA COc1cccc([C@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN32)c1OCC(=O)O 9804773 RHLOLFNATCNKJE-GAJHUEQPSA-N 436.489 4.462 0 50 IIAA CCc1noc(C)c1C(=O)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1 11765593 VDGJKCQJFCRZHB-UHFFFAOYSA-N 449.555 4.181 0 50 IIAA O=C(c1cc(COc2ccc(-n3cncn3)cc2)on1)N1CCC[C@H](c2ccccc2)CC1 11816681 TTZRSSFVDDZLHY-FQEVSTJZSA-N 443.507 4.244 0 50 IIAA CCc1n[nH]c(C(=O)N(CC2CCN(Cc3ccccc3C)CC2)C[C@@H]2CCCO2)c1C 12197823 MVGKXOQXJCHCSB-QHCPKHFHSA-N 438.616 4.122 0 50 IIAA Cc1ccc(CN2C[C@@H]3C[C@@H](c4ccc(Oc5ncccn5)cc4)N4CCC[C@@]34C2=O)o1 12570523 CIAQORYXKHBXFF-JTJYXVOQSA-N 430.508 4.108 0 50 IIAA CC(C)(C)NS(=O)(=O)c1cc(NCc2ccco2)cc(C(=O)Nc2cccc(F)c2)c1 14743813 ZRECSIQNULQFCP-UHFFFAOYSA-N 445.516 4.360 0 50 IIAA CCOc1ccccc1[C@H]1NC(=O)NC(C)=C1C(=O)Nc1ccc(Br)cc1 16361642 IKOLZEHSSZAOBI-GOSISDBHSA-N 430.302 4.114 0 50 IIAA CC[C@@H]1CCc2c(sc(NC(=O)CCCC(=O)O)c2C(=O)NCc2ccccc2)C1 17096055 MAMMNSNZBRSHOJ-OAHLLOKOSA-N 428.554 4.386 0 50 IIAA CCOC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1CN(C)[C@H](C)c1ccon1 20351229 PHJOPBKYOMKMKD-OAHLLOKOSA-N 437.525 4.354 0 50 IIAA O=C(NCCN1CCN(c2ccc(Br)cc2)CC1)Nc1cccc(Cl)c1 55551718 FKPUQIOFDNMZQQ-UHFFFAOYSA-N 437.769 4.046 0 50 IIAA Cc1ccc(C)c(-c2cc3c(=O)n(CCNC(=O)c4ccc(F)cc4Cl)ccn3n2)c1 169781055 COJQHVHSDYCXTB-UHFFFAOYSA-N 438.890 4.002 0 50 IIAA Cc1ccc2c(c1)CN(CC(=O)NCc1cn3cc(C)ccc3n1)C[C@H](c1ccsc1)O2 299772200 RXTZWAUQOGHBJJ-HSZRJFAPSA-N 446.576 4.265 0 50 IIAA C[C@H](NC(=O)c1cncc(-c2ccc3c(c2)CCO3)c1)c1noc(Cc2ccccc2)n1 432742798 VGFHBZYNEHNGCJ-INIZCTEOSA-N 426.476 4.148 0 50 IIAA C=C1c2ccccc2C(=O)N1[C@@H](C)C(=O)N1CCC[C@H](c2n[nH]c(C3CCCCC3)n2)C1 777810089 KMWFFADMPOZOCP-HKUYNNGSSA-N 433.556 4.074 0 50 IIAA Cc1nn2ccccc2c1C(=O)N1CC(C[C@H](C)NC(=O)c2cc(Cl)ccc2Cl)C1 1875327512 ZXRTVYZLDJRJIF-ZDUSSCGKSA-N 445.350 4.230 0 50 IIAA O=C(Cc1cn2ccsc2n1)Nc1ccccc1NC(=O)c1ccc2ccccc2n1 2325730268 IXECIZPKHRTWEK-UHFFFAOYSA-N 427.489 4.378 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2cc(C)cc(C)c2)cc1 655804 FBTNDZYWDVCUGA-UHFFFAOYSA-N 448.588 4.392 0 50 IIAA CC(=O)c1ccc(N2C(=O)c3ccc(C(=O)O[C@@H](C)C(=O)c4ccccc4)cc3C2=O)cc1 670108 UJFVCJNVLIEMCM-INIZCTEOSA-N 441.439 4.118 0 50 IIAA O=C(CSc1nc(O)cc(=O)n1-c1ccccc1F)Nc1ccc(Cl)cc1Cl 1106888 CEYIZUAYYFNQFD-UHFFFAOYSA-N 440.283 4.115 0 50 IIAA CCOC(=O)c1c(NC(=O)COc2ccc(C(C)(C)C)cc2)sc(C(=O)OC)c1C 1158364 CLDIQKYHKMOSIM-UHFFFAOYSA-N 433.526 4.335 0 50 IIAA CCCOc1ccc([C@H]2C(C(=O)OC)=C(C)N=C3S[C@H](CC)C(=O)N32)cc1OCC 2502904 PSEBPVGPRWOXPN-MJGOQNOKSA-N 432.542 4.086 0 50 IIAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(C)cc3)cc2)cc1 6296231 YAGDQQYYBBNHHU-QGZVFWFLSA-N 440.521 4.210 0 50 IIAA CCCC(=O)Nc1ccc(Cc2ccc(NC(=O)CCC)c(C(=O)O)c2)cc1C(=O)O 9108869 XQORHADFFBBATL-UHFFFAOYSA-N 426.469 4.151 0 50 IIAA CCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(C(=O)Nc2ccc3c(c2)OCO3)C1 11715993 ROPDKZPTJZZPJN-QHCPKHFHSA-N 446.450 4.113 0 50 IIAA CC(C)CN1CCN(c2cccc3c2C(=O)N(Cc2cccc(C(F)(F)F)c2)C3=O)CC1 11912720 FJYWBECDBHXJDI-UHFFFAOYSA-N 445.485 4.280 0 50 IIAA Cc1cc(C(=O)N(C)[C@@H](Cc2ccccc2)C2CCN(Cc3cccc(F)c3)CC2)n(C)n1 12129988 HCALXJOOWWYLQT-VWLOTQADSA-N 448.586 4.463 0 50 IIAA Cc1cccn2c(CNCC3CCN(C4CCCC4)CC3)c(C(=O)N3CCCCC3)nc12 12317722 OAKYUUKFIOYFNS-UHFFFAOYSA-N 437.632 4.013 0 50 IIAA COc1cc2c(cc1OC)[C@@H](c1cc(Cl)cc(Cl)c1OC(C)=O)N(C(C)=O)CC2 12379450 SOOPXVZHKGPARC-FQEVSTJZSA-N 438.307 4.430 0 50 IIAA Cc1cc(C)n(-c2cccc(CN(C)C(=O)[C@@H]3CCC(=O)N(Cc4ccccc4F)C3)c2)n1 12431314 RKEOSYOBOPWSKZ-JOCHJYFZSA-N 448.542 4.025 0 50 IIAA CC(=O)c1cc(C(=O)N2CC[C@H]3[C@H](CCCN3C(=O)CSc3ccccc3)C2)cs1 15001583 YUKMNEKADRUQNN-XLIONFOSSA-N 442.606 4.196 0 50 IIAA CNC(=O)[C@@H]1C[C@H](NCc2ccccc2C(F)(F)F)CN1Cc1cccc2ccccc12 19882822 IQGGREPBNQGWAN-REWPJTCUSA-N 441.497 4.337 0 50 IIAA COc1ccc2c(C)c(CCC(=O)N(C)[C@@H]3CCCc4nc(C)sc43)c(=O)oc2c1 170624875 HVGPHXOIAZGSNS-LJQANCHMSA-N 426.538 4.344 0 50 IIAA CC(C)(C)OC(=O)[C@@H]1C[C@H]2CC[C@H]1N2Cc1csc(CC(=O)Nc2ccccc2)n1 253427262 DUJHGYLTOHZNNF-GUDVDZBRSA-N 427.570 4.019 0 50 IIAA CN(Cc1ccccc1)C(=O)CNC(=O)NCc1ccc(Oc2ccccc2F)c(F)c1 465696275 UAHIQOFTLUZFCP-UHFFFAOYSA-N 439.462 4.215 0 50 IIAA C[C@@H](NC(=O)c1cc2cc(Br)ccc2[nH]1)c1cccc(N2CCOC2=O)c1 920958498 GYEIIGTUPRINRF-GFCCVEGCSA-N 428.286 4.378 0 50 IIAA O=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(F)cc1Cl 1119543 GSUGXGYUZYXKDE-UHFFFAOYSA-N 428.316 4.096 0 50 IIAA Cc1ccc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1 1177755 KFZIXHMKZJHHDG-UHFFFAOYSA-N 442.968 4.156 0 50 IIAA CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C)ccc1Br 1230405 HFAMSYZTRKQWJS-UHFFFAOYSA-N 425.348 4.040 0 50 IIAA CC[C@@H](Sc1nnc(-c2ccc(N)cc2)n1C)C(=O)Nc1ccc(Br)cc1 2836693 IXUSRQWWRRSUOX-MRXNPFEDSA-N 446.374 4.336 0 50 IIAA CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccc(OC)cc1 2841878 KSQDEYUELODZAL-UHFFFAOYSA-N 425.539 4.314 0 50 IIAA aggregator COc1ccc(CCNC(=S)Nc2cccc(C(=O)NCc3ccccc3)c2)cc1OC 2857727 NRANITYDIXFTGW-UHFFFAOYSA-N 449.576 4.163 0 50 IIAA CCN(CC)C(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 2984516 CRXOBQDNNWSVLN-UHFFFAOYSA-N 429.369 4.053 0 50 IIAA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O 3864270 RFCNSIJLGGXDMA-HOTGVXAUSA-N 431.510 4.430 0 50 IIAA CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(OCc4ccccc4)cc3)cc2)CC1 9246741 JZHKOQIVIBVGJX-UHFFFAOYSA-N 429.520 4.186 0 50 IIAA CCOC(=O)[C@@]1(Cc2cccc(Cl)c2)CCCN(C(=O)CSc2ccncc2)C1 11936879 ODTJGYOLKNAGLW-JOCHJYFZSA-N 432.973 4.242 0 50 IIAA O=C(Nc1ccc(N2CCC(NC[C@H]3COc4ccccc4O3)CC2)cc1)C1CCCC1 12243544 KOPGJKKUALUWEJ-QHCPKHFHSA-N 435.568 4.214 0 50 IIAA COc1ccc(OC)c(CNC(=O)[C@@H]2CC(C(c3ccccc3)c3ccccc3)=NO2)c1 12281064 FHJJKSQCMLEQNX-DEOSSOPVSA-N 430.504 4.297 0 50 IIAA CN(C)c1cccc(C(=O)N2CCC[C@@H](CCC(=O)NCc3ccccc3Cl)C2)c1 12306122 URTJMHAMGWCYJP-SFHVURJKSA-N 427.976 4.355 0 50 IIAA COc1ccc(C(=O)Nc2ccnn2C2CCN([C@H](C)COc3ccccc3)CC2)cc1 12590071 PBYRGRLCYRZIMU-LJQANCHMSA-N 434.540 4.248 0 50 IIAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@H]2NCc1cn(CC(N)=O)c2ccccc12 15077985 XWZWJHFTHTVONV-JOCHJYFZSA-N 441.579 4.424 0 50 IIAA Cc1nn2c(nnc3c(=O)n(-c4ccc(OC(F)(F)F)cc4)ccc32)c1-c1ccccc1 19818900 NXSKJSUMRAPSJO-UHFFFAOYSA-N 437.381 4.302 0 50 IIAA COc1ccc(CCn2ccc3c(nnc4c(-c5ccc(Cl)cc5)cnn43)c2=O)cc1 40392382 SDWVQIFCTWJVRX-UHFFFAOYSA-N 431.883 4.011 0 50 IIAA COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)NC[C@H]1C[C@H]3C=C[C@H]1C3)C(=O)OC2 225413241 ODOWIDUJGXNPKY-SQXWYBHKSA-N 439.552 4.280 0 50 IIAA biogenic O=C(NCc1ccccc1)[C@H](c1ccccc1)N1CCN(C(=O)c2ccc(Cl)cc2)CC1 225501486 WNNHEOCHPJTICV-DEOSSOPVSA-N 447.966 4.156 0 50 IIAA Cc1nc(CCC(=O)NCc2cc(Cl)ccc2N2CCOCC2)oc1-c1ccccc1 225591187 PDPBJNLXYWMJCH-UHFFFAOYSA-N 439.943 4.389 0 50 IIAA CS(=O)(=O)Nc1cccc(C2=NN3[C@H](c4cccs4)Oc4ccccc4[C@H]3C2)c1 245309464 DIVYBXODGRYVEA-NQIIRXRSSA-N 425.535 4.362 0 50 IIAA O=C(NCC[C@@H](c1ccccc1)c1ccco1)[C@@H]1CC(Cc2ccc3c(c2)OCO3)=NO1 299758083 AVLSUAZVKRCINS-RDPSFJRHSA-N 432.476 4.034 0 50 IIAA Cc1ccccc1[C@H]1CN(C(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)[C@H](C)CO1 460388143 QJRFMORHGTVMMT-HOYKHHGWSA-N 440.499 4.398 0 50 IIAA CN(C)CCn1ccc(NC(=O)Nc2ccnc(Oc3ccccc3Br)c2)n1 470428689 KUGQQNPPOVGCOG-UHFFFAOYSA-N 445.321 4.039 0 50 IIAA O=C(O)c1ccc(F)c(S(=O)(=O)Nc2ccccc2SC[C@H](O)c2ccccc2)c1 745978994 OJMHGFGRIJGJLO-SFHVURJKSA-N 447.509 4.150 0 50 IIAA CC(C)(C)c1nnc(NC(=O)N2CCC(O)(c3cccc(OC(F)(F)F)c3)CC2)s1 787995026 XBSKSIPQHXWTBV-UHFFFAOYSA-N 444.479 4.250 0 50 IIAA CCc1nccn1CCC(=O)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 952980390 PIFSFDPSIVAEMW-VWLOTQADSA-N 436.987 4.423 0 50 IIAA CN[C@@H]1CC[C@H](C)C[C@H](OC(=O)C(OCCCO)(c2ccccc2)c2ccccc2)C1 1772491161 IPGKJCQORMTVGZ-ZTCOLXNVSA-N 425.569 4.039 0 50 IIAA O=C(OC[C@H]1CCN(c2ccccc2)C1)c1ccc(NS(=O)(=O)c2cccs2)cc1 1875264894 XVJGEFKVELLOCJ-KRWDZBQOSA-N 442.562 4.232 0 50 IIAA CC(C)(C)c1ccc(C(=O)NCCC(=O)Nc2ccc(OCCn3ccnc3)cc2)cc1 2325723694 ZZZZFHFGEDUTGQ-UHFFFAOYSA-N 434.540 4.018 0 50 IIAA O=C(OC[C@@H]1CSc2ccccc2O1)c1cnn(Cc2ccccc2)c1Br 2325875429 RLKMYIVUFCVHQI-OAHLLOKOSA-N 445.338 4.404 0 50 IIAA O=C(NC(=S)Nc1cccc(Cl)c1N1CCCCC1)c1ccc2c(c1)OCCO2 1051879 KIRFVKQRNBNPPF-UHFFFAOYSA-N 431.945 4.228 0 50 IIAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)o2)sc(C(C)=O)c1C 2843357 ARDPAMXWQAKOCT-UHFFFAOYSA-N 445.522 4.217 0 50 IIAA CCn1c(SCC(=O)Nc2sc(C)c(C)c2C(=O)OC)nnc1-c1ccccc1 9484908 BKTQRQNUDCDKPK-UHFFFAOYSA-N 430.555 4.161 0 50 IIAA CCn1ccnc1CN1CCC(Oc2ccc(C(=O)NC3CCCC3)cc2Cl)CC1 15063241 IDBCARKOKNJBOJ-UHFFFAOYSA-N 430.980 4.272 0 50 IIAA COC(=O)c1c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)sc(C)c1-c1ccc(OC)cc1 17097512 ZXECJYSADASNSH-HZPDHXFCSA-N 431.510 4.348 0 50 IIAA COc1ccc(CCN2CCC[C@H](CN(C)Cc3sc(N(C)C)nc3Cl)C2)cc1 23339805 KCGOWRRVLRKRQM-GOSISDBHSA-N 437.053 4.258 0 50 IIAA O=C(N[C@@H]1CCCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)C1)c1ccc(Br)o1 169753387 XWFXJNRDKBHFND-CQSZACIVSA-N 449.736 4.484 0 50 IIAA O=C(c1cccc(Nc2cnccn2)c1)N1CCO[C@@H](c2ccc(Br)cc2)C1 170634399 FOTOMYLFRZACBF-LJQANCHMSA-N 439.313 4.196 0 50 IIAA Cc1noc(C)c1COC(=O)c1cccc(S(=O)(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c1 252445411 QKDJSMBDLKGCBR-JPYJTQIMSA-N 446.569 4.238 0 50 IIAA CN(CCNC(=O)/C=C/c1nc2ccccc2s1)C(=O)/C=C/c1nc2ccccc2s1 783733145 JLDBHVFPCWLZNE-AQASXUMVSA-N 448.573 4.207 0 50 IIAA O=C(NC[C@@H]1COc2ccccc2C1)N[C@@H](Cn1cnc2ccccc21)c1ccc(F)cc1 916197338 IZEDVLBRKCOWQU-JPYJTQIMSA-N 444.510 4.467 0 50 IIAA Cc1c(Br)ccc2[nH]c(C(=O)N[C@H](C)c3cccc(N4CCNC4=O)c3)cc12 1875311344 VQCBHZNXOMLBGC-CYBMUJFWSA-N 441.329 4.259 0 50 IIAA CC(C)Cn1nc([C@@H]2CCOC2)nc1-c1ccc2c(c1)OCCN2C(=O)OC(C)(C)C 1875348496 SSOKLUMHZKMBEX-QGZVFWFLSA-N 428.533 4.239 0 50 IIAA CC(=O)NCc1ccc(C(=O)[C@H](C)OC(=O)c2cc(-c3ccc4ccccc4c3)[nH]n2)s1 2325873629 NPTKQULCYKTLCY-AWEZNQCLSA-N 447.516 4.356 0 50 IIAA COC(=O)c1c(C(=O)OC)c2cc(-c3ccco3)ncn2c1C(=O)c1ccc(Cl)cc1 632499 CZPYYDWXNAREBN-UHFFFAOYSA-N 438.823 4.052 0 50 IIAA Cc1cc(C)n(-c2nc(Nc3ccc(OC(F)(F)F)cc3)nc(-n3nc(C)cc3C)n2)n1 970323 LENJGMLNJJUIQX-UHFFFAOYSA-N 444.421 4.119 0 50 IIAA O=C(CN1C(=O)c2ccccc2C1=O)O[C@@H](C(=O)c1ccc(Cl)cc1)c1ccccc1 1120582 UZCYCNGTJYZXQT-JOCHJYFZSA-N 433.847 4.103 0 50 IIAA Cc1ccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1200183 OPEXIQAHWUHELP-UHFFFAOYSA-N 442.968 4.156 0 50 IIAA O=C(Nc1ccc(Br)cc1C(F)(F)F)[C@H]1CC(=O)N(c2ccccc2)C1 2853427 DPXOESXHNGOWMT-NSHDSACASA-N 427.220 4.460 0 50 IIAA COc1ccc(S(=O)(=O)Nc2ccc(I)cc2C)cc1Cl 2874479 MCFYXBMNABUHDQ-UHFFFAOYSA-N 437.686 4.062 0 50 IIAA CCN1C(=O)C[C@@](CC(=O)N(C)Cc2cccc3ccccc23)(c2ccccc2C)C1=O 11841328 XCOPLDHRWPCDBG-MHZLTWQESA-N 428.532 4.214 0 50 IIAA Cc1cccn2cc(CN3CCN(C(=O)[C@@H](c4ccccc4)C4CCCC4)CCC3=O)nc12 12151233 INGYSZIZFKBAIR-VWLOTQADSA-N 444.579 4.178 0 50 IIAA CC(=O)N[C@@H](C(=O)N(CC1CCN(CCc2ccccc2C)CC1)C1CCCC1)C(C)C 12193647 MGWOQQXHOIAHJA-AREMUKBSSA-N 441.660 4.181 0 50 IIAA O=C1C[C@H](c2ccc(OCc3ccccc3Cl)cc2)c2c(n3ccsc3nc2=O)N1 12375538 ZIBQCIYLVYZPGO-MRXNPFEDSA-N 437.908 4.463 0 50 IIAA CCO/C(=C/c1sc2cc(OC)c3ccsc3c2[n+]1CCCS(=O)(=O)O)CC 12384031 XJRYAOHQRRFHGU-ACCUITESSA-O 442.604 4.477 0 50 IIAA O=C(NCc1cnn(Cc2ccccc2)c1)c1cn(C(c2ccccc2)c2ccccc2)nn1 12429632 NBAUIHYCPGAIRX-UHFFFAOYSA-N 448.530 4.091 0 50 IIAA CN(C)CCN(C[C@H]1CCCN(Cc2ccccc2F)C1)C(=O)c1cnc2ccccc2c1 12597352 LQVSACKBRQBKKS-NRFANRHFSA-N 448.586 4.290 0 50 IIAA CCS(=O)(=O)c1ncc(CN2CCCC[C@@H]2c2cccnc2)n1CCc1ccccc1 55212176 NFMZEHWSAUYUHN-HSZRJFAPSA-N 438.597 4.042 0 50 IIAA COc1cc(-c2n[nH]cc2CN(C)CCn2c(C)cc3ccccc32)cc(OC)c1OC 55340846 VREZPOHMZVUIME-UHFFFAOYSA-N 434.540 4.498 0 50 IIAA CN(Cc1ccc(OC[C@H]2CCCN(C(=O)c3ccco3)C2)cc1)Cc1nccs1 59314227 OHIIWPTWPRDXID-IBGZPJMESA-N 425.554 4.299 0 50 IIAA COc1cccc2cc([C@@H]3CC(c4ccc(C)cc4)=NN3S(C)(=O)=O)c(Cl)nc12 170612691 JQGSDTKKTHTWAY-SFHVURJKSA-N 429.929 4.316 0 50 IIAA Cc1nn(C)c(Oc2cccnc2)c1CNCc1noc(-c2ccc(Cl)cc2F)n1 253430434 LCEXJQQMXVKTTI-UHFFFAOYSA-N 428.855 4.048 0 50 IIAA CS(=O)(=O)Nc1ccc(-c2csc(=Nc3cccc(OC(F)(F)F)c3)[nH]2)cc1 2325823997 KWKIAFYNDOLZQH-UHFFFAOYSA-N 429.445 4.246 0 50 IIAA Cc1ccc(NC(=O)CSc2nc(N)c3c4c(sc3n2)CO[C@@H](C(C)C)C4)cc1 986181 GMXYBDMQXLCOKL-OAHLLOKOSA-N 428.583 4.410 0 50 IIAA CSc1cccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)c1 2846319 INVHFJOAFWPUCT-UHFFFAOYSA-N 432.611 4.373 0 50 IIAA COCCSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 2865327 WAQYCBOHPWCKLC-UHFFFAOYSA-N 448.610 4.242 0 50 IIAA CC[C@@H](C)NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 3464821 OHNQTPHMMAIRDG-OAHLLOKOSA-N 443.396 4.142 0 50 IIAA CN1CCC[C@H]1CCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21 3871740 LBFDERUQORUFIN-KRWDZBQOSA-N 438.531 4.174 0 50 IIAA in-vivo O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)Nc2cccc(F)c2)ccc1Cl 6075810 XAFFGLMIZMUJEI-UHFFFAOYSA-N 448.859 4.230 0 50 IIAA CCO[C@H]1[C@H](NC(=O)c2ccco2)c2ccccc2C12CCN(CCCSC)CC2 11813731 WGDSKIWDHKSCFV-YADHBBJMSA-N 428.598 4.256 0 50 IIAA Cc1ccccc1-c1cccc(CN2CCC3(CC[C@@H](CNC(=O)[C@@H]4CCCO4)O3)CC2)c1 11995788 XNZSWRMZHGZAHD-AHWVRZQESA-N 448.607 4.471 0 50 IIAA O=C(NC[C@H]1CCC2(CCN(C(=O)c3sccc3Cl)CC2)O1)c1ccccc1F 12097301 MCWGLEDNLITAGU-CQSZACIVSA-N 436.936 4.124 0 50 IIAA Cc1ccc(OC[C@H]2C[C@@H](C(=O)NC3CCCCC3)CN(CCc3ccccc3)C2)cn1 14748475 OCWMSPFWMBQHGP-BJKOFHAPSA-N 435.612 4.399 0 50 IIAA Cc1nn(C)c(C)c1[C@H](C)N(C)C(=O)COc1ccc(-c2ccccc2)cc1CN(C)C 14883562 YGOXYWAWUCEWBL-IBGZPJMESA-N 434.584 4.364 0 50 IIAA COC(=O)c1ccccc1C(=O)N(C)C[C@@H]1CCCN(CCc2ccc(Cl)cc2)C1 15068127 KIVLDCJOCHPCRW-IBGZPJMESA-N 428.960 4.153 0 50 IIAA Fc1ccc(N2CCN([C@H]3CCCN(C4CCN(c5ccccc5F)CC4)C3)CC2)cc1 19595663 SLODYQLLIGDTCA-DEOSSOPVSA-N 440.582 4.220 0 50 IIAA O=C(NCc1ccco1)c1c(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)sc2c1CCCCC2 19636198 SVIOLVAZNDIQBZ-HOTGVXAUSA-N 442.537 4.146 0 50 IIAA C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)N3C[C@H](C)C[C@@H](C)C3)c2)C1 44122823 JIDZJTLPNGYJFY-VQHPVUNQSA-N 427.010 4.125 0 50 IIAA CC1(C)C(=O)[C@]2(C(=O)Nc3ccc(NC(=O)[C@]45CC[C@@H](C4)C(C)(C)C5=O)cc3)CC[C@H]1C2 100770002 JKCABDIROJPADN-ZCBOPKAYSA-N 436.552 4.354 0 50 IIAA COc1ccc(OC)c2c1CN(C(=O)Nc1cccc(N3CCCCCC3)c1)C[C@@H]2O 170637554 MCKWWIMGEOPNKE-FQEVSTJZSA-N 425.529 4.165 0 50 IIAA O=S(=O)(c1cccc(Br)c1)N1CCC(c2nc(-c3ccccc3)no2)CC1 238937201 UDYBUYKFAJPYLT-UHFFFAOYSA-N 448.342 4.067 0 50 IIAA CS(=O)(=O)c1cccc(Oc2ccc(Nc3cc(C(F)(F)F)nc4ncnn34)cc2)c1 301367139 OIUFTOORLMLCEI-UHFFFAOYSA-N 449.414 4.083 0 50 IIAA COc1cc(F)cc2sc(NC(=O)[C@@]3(C)CCCN(C(=O)c4ccccc4)C3)nc12 304102463 YJGMZAHVVMHYOU-QFIPXVFZSA-N 427.501 4.325 0 50 IIAA O=C(Nc1cnc(N2CCOCC2)c(Br)c1)N1CCCC2(CCCCC2)C1 439771509 DNXQZPMMUBRREH-UHFFFAOYSA-N 437.382 4.259 0 50 IIAA Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)N1CCC(n2ccc(C(F)(F)F)n2)CC1 487473626 MURUURBQUFEYRI-UHFFFAOYSA-N 449.452 4.250 0 50 IIAA COc1ccc(-c2onc(N3CCCC3)c2C(=O)NCc2ccc3c(c2)C[C@H](C)O3)cc1 1704308329 HRFHOGWBLMZBEK-INIZCTEOSA-N 433.508 4.204 0 50 IIAA Cc1cccc(C)c1NC(=O)[C@@H](c1ccccn1)N(C(=O)c1ccccc1)c1cnn(C)c1 2325826900 PNLIQNVNDZASTQ-XMMPIXPASA-N 439.519 4.459 0 50 IIAA CCOC(=O)c1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1 1110727 QNVQEVSVEZFECS-UHFFFAOYSA-N 438.505 4.225 0 50 IIAA COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)CC2 1134634 PWRJJUBFUQBKNR-UHFFFAOYSA-N 435.851 4.123 0 50 IIAA COc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2Cl)cc1 2979501 WWCLFPHOZUZCOK-UHFFFAOYSA-N 446.697 4.080 0 50 IIAA CC(C)(C)SCCNC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 2988132 XYGLJWOSNYSYPC-UHFFFAOYSA-N 441.018 4.183 0 50 IIAA CSc1ccc(CC(=O)N2CCC3(CC2)C[C@@H]3C(=O)Nc2ccc(F)c(F)c2)cc1 12162734 LVIMIMINSXZSHS-GOSISDBHSA-N 430.520 4.497 0 50 IIAA CC[C@H](NC(=O)c1cn(CC(C)C)cc(C(=O)N2CCCCCC2)c1=O)c1cccs1 12217427 OEVJONRYEJMPTI-FQEVSTJZSA-N 443.613 4.463 0 50 IIAA COc1ccc2c(c1)C1=NN(C(C)=O)[C@@H](c3cccc(I)c3)[C@@H]1CC2 12379354 HNYAYDDFAAGTEE-XLIONFOSSA-N 446.288 4.170 0 50 IIAA CCN(C[C@H]1CCCN(CCc2cccc(OC)c2)C1)C(=O)c1cc(CC(C)C)on1 12572322 CSTKXBLNEASBAR-NRFANRHFSA-N 427.589 4.299 0 50 IIAA CCN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3cn(C)c4ccccc34)CC2)C1=O 14535007 VRYWLUFQNCHTJQ-UHFFFAOYSA-N 444.579 4.040 0 50 IIAA CC(C)CNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(Cc2ccncc2)C1 14749009 BWKDBBLUBDASMP-VQTJNVASSA-N 449.517 4.390 0 50 IIAA O=C([C@@H]1CC(c2ccc(F)cc2)=NO1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20328076 QWRBQFCSOXAQIB-VWLOTQADSA-N 443.522 4.253 0 50 IIAA COc1ccc(CCN(C)c2cc(C)c3c(OC)c(OC)c(OC)cc3n2)cc1OC 23634576 VZEAHSIOXKPKJK-UHFFFAOYSA-N 426.513 4.265 0 50 IIAA C[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCO2 248130867 QHOPQLKMXPJACK-APWZRJJASA-N 437.565 4.424 0 50 IIAA COc1ccc(-c2cc(C(=O)NC[C@H](c3cccc(C(F)(F)F)c3)N(C)C)no2)cc1 252482977 DRLQYQFHZXYBER-LJQANCHMSA-N 433.430 4.402 0 50 IIAA Cc1nn(CCC(=O)O)c(C)c1[C@@H]1CC(=O)Nc2cccc3c2c1cn3Cc1ccccc1 263587066 BPYZLOWHVXKYRI-LJQANCHMSA-N 442.519 4.452 0 50 IIAA O=C(NC[C@H]1COc2ccccc2C1)N1CCC[C@@H](c2nc(-c3cccc(F)c3)no2)C1 726703364 WKFFNWLGYWJOGH-QFBILLFUSA-N 436.487 4.016 0 50 IIAA COC(=O)Nc1ccc(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1F 783086931 UGOMFTVBHUQOGH-UHFFFAOYSA-N 435.864 4.241 0 50 IIAA O=C(NC(=S)Nc1ccc(I)cc1C(F)(F)F)c1ccco1 2850326 ZDCMCMXMZNAAIC-UHFFFAOYSA-N 440.184 4.030 0 50 IIAA COc1cc(C=O)ccc1OCCOCCOc1ccc(Br)cc1Cl 2985952 UMRCBUYNIAQUKM-UHFFFAOYSA-N 429.694 4.398 0 50 IIAA CC1CCN(S(=O)(=O)c2cccc(C(=O)N(Cc3ccccc3)c3ccccn3)c2)CC1 9631246 BZIKGKIQSYLQQL-UHFFFAOYSA-N 449.576 4.349 0 50 IIAA Cc1nn(C)cc1CN1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(F)ccc32)CC1 11911984 WZVWBCOXECGYJM-UHFFFAOYSA-N 447.514 4.450 0 50 IIAA O=C(N[C@@H](c1ccncc1)c1ccc(Cl)cc1)c1cn(CCCc2ccccc2)nn1 11937432 XSPYILQHICMLBM-HSZRJFAPSA-N 431.927 4.479 0 50 IIAA COc1cc(OC)c(OC)cc1CN1CCOc2ccc([C@H](O)Cc3ccccc3)cc2C1 12041990 SEJCKDLXGBQHKE-HSZRJFAPSA-N 449.547 4.383 0 50 IIAA COc1ccc2cc(CNCc3ccccc3Cl)c(N3CCC[C@H](CO)C3)nc2c1 12047731 QZKOKTKYEMKUPK-KRWDZBQOSA-N 425.960 4.395 0 50 IIAA CCCc1cc(C(=O)NC[C@H]2Cc3cc(-c4ccnc(SC)n4)cc(Cl)c3O2)no1 12193405 DXBWYNKDMIGPPS-OAHLLOKOSA-N 444.944 4.193 0 50 IIAA Cc1cc(C)n(-c2ccc(C(=O)N3CCC[C@@](CO)(CCOc4ccccc4)C3)cc2)n1 12708217 DWPUMOACSZZXLU-AREMUKBSSA-N 433.552 4.173 0 50 IIAA CSc1ccc(C[C@@]2(CCC(=O)NCc3ccc4ncccc4c3)CCC(=O)N2)cc1 14986331 AGYIGKILFXFNNL-RUZDIDTESA-N 433.577 4.245 0 50 IIAA COc1ncc(CN2CCc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C2)cn1 19744689 RGAPCTZICZPMAD-UHFFFAOYSA-N 442.441 4.315 0 50 IIAA O=C(NC[C@@H](c1cccs1)N1CCOCC1)c1cc(-c2ccc3c(c2)CCCC3)on1 21351929 NALMLJDQZFGRBZ-NRFANRHFSA-N 437.565 4.085 0 50 IIAA CC(C)c1c(C(=O)NCC2(c3ccccn3)CC2)cnn1-c1ccc(C(F)(F)F)cn1 170594460 IETQDWXVXUGGRK-UHFFFAOYSA-N 429.446 4.266 0 50 IIAA Cc1c(Cl)cccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 239339268 LXQYALUBDQCBBG-ZBWQPJPKSA-N 436.939 4.229 0 50 IIAA O=C1C[C@H](C(=O)NCCN2Cc3ccccc3O[C@H](c3ccsc3)C2)c2ccccc21 248002516 RIEMAORHGKLVAL-URXFXBBRSA-N 432.545 4.170 0 50 IIAA Cc1ncc2c(n1)CC[C@H](NC(=O)c1cc(-c3ccccc3F)nc3onc(C4CC4)c13)C2 2325708725 HWJAXQFVBWQCLN-INIZCTEOSA-N 443.482 4.292 0 50 IIAA Cc1ccc(NC(=O)C(=O)c2ccc3c(c2)CCCC3)cc1NC(=O)CN1CCCCC1 2325723875 BFECZWOANKCAAQ-UHFFFAOYSA-N 433.552 4.120 0 50 IIAA CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)Cc1cc(=O)n2cc(C)sc2n1 2325852640 NFUWWLUEPIMVHM-UHFFFAOYSA-N 439.368 4.222 0 50 IIAA CCOC(=O)c1c(NC(=O)c2nn(CC)cc2Br)sc2c1CCCCC2 648601 QYKNYORXMYNCKF-UHFFFAOYSA-N 440.363 4.425 0 50 IIAA CCOC(=O)c1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccc(OC)cc2)cc1 658013 IMENSPSBBKUNEY-QJOMJCCJSA-N 444.487 4.282 0 50 IIAA O=C(NCc1ccccc1)c1ccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cc1 679770 MQEAULFNSNXLIE-UHFFFAOYSA-N 431.883 4.103 0 50 IIAA COc1ccc(-c2nnc(NC(=O)c3ccccc3I)s2)cc1 806025 UAQACPOMHSOZEX-UHFFFAOYSA-N 437.262 4.071 0 50 IIAA O=C(Nc1cccc(I)c1)c1cccc(NC(=O)c2ccco2)c1 2826615 UMXASXRVYZEDRF-UHFFFAOYSA-N 432.217 4.389 0 50 IIAA CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1-c1ccccc1F 2874422 IINIJYOIWBRXLB-UHFFFAOYSA-N 442.516 4.400 0 50 IIAA Cc1ccc2c(c1)c1c(c(=O)n(-c3ccccc3C)c(=O)n1Cc1cccc(F)c1)n2C 8591689 KKXUTLJDQMIFSQ-UHFFFAOYSA-N 427.479 4.448 0 50 IIAA Cc1nnsc1C(=O)N1CCC[C@H](CCC(=O)Nc2ccc(C(F)(F)F)cc2)C1 11661416 ZXLJQVIIGOEUTD-CYBMUJFWSA-N 426.464 4.136 0 50 IIAA O=C(Nc1ccnn1C1CCN(C/C=C/c2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2 11880013 ATWZAPKDYFSORR-OWOJBTEDSA-N 448.498 4.354 0 50 IIAA Cc1ccsc1CN(C)Cc1cnc(S(=O)(=O)CC(C)C)n1Cc1ccccc1 12445047 UJQSGEJCENOMAL-UHFFFAOYSA-N 431.627 4.363 0 50 IIAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)COc2ccccc2)C3)s1 14880227 HLIJGYJXTSWQDO-SFHVURJKSA-N 425.481 4.256 0 50 IIAA COC(=O)c1ccc(CN2CCC[C@H](CCC(=O)Nc3cc(OC)cc(OC)c3)C2)cc1 14958154 BUDZVKWIAGJTOE-GOSISDBHSA-N 440.540 4.121 0 50 IIAA Cc1cccc(OC[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1C 22467414 KUEMTKKUVLZVIY-AREMUKBSSA-N 430.592 4.450 0 50 IIAA Cc1cc(NC(=O)c2ccc(Cn3ccn4nc5c(c4c3=O)CCCC5)cc2)ccc1F 169760357 ZTUVOJBUFSPNJG-UHFFFAOYSA-N 430.483 4.123 0 50 IIAA O=C(COc1ccc(Oc2ccccn2)cc1)NC1CCN(Cc2ccc(F)cc2)CC1 170648572 WAMJSVCMHYDYDO-UHFFFAOYSA-N 435.499 4.173 0 50 IIAA O=C(Cc1csc(-c2cccc(Br)c2)n1)NC[C@H]1CC[C@H](C(=O)O)CC1 253394033 NTRQWIOUEBWPRE-JOCQHMNTSA-N 437.359 4.122 0 50 IIAA CC(=O)N1CC2=C(C1=O)[C@@H](c1ccc3nccnc3c1)c1cn(C(C)C)c3cccc(c13)N2 263587814 LOFFBACOWZUBAQ-QHCPKHFHSA-N 437.503 4.366 0 50 IIAA C[C@@H](CNC(=O)[C@@H]1CCCN(c2ncnc3sccc23)C1)Oc1ccc(Cl)cc1 428266892 UJRIDHGHMBAFRV-LSDHHAIUSA-N 430.961 4.145 0 50 IIAA O=C(COc1ccc(CN2CCC(Oc3ccccc3F)CC2)cc1)N1CCCCC1 952974927 CPQQBZMDRPPTCR-UHFFFAOYSA-N 426.532 4.260 0 50 IIAA C[C@H](NC(=O)c1cc2cc(Br)sc2[nH]1)c1cccc(N2CCNC2=O)c1 1875310883 GCWOZTFXNNNAJQ-JTQLQIEISA-N 433.331 4.013 0 50 IIAA CCOC(=O)COc1ccc(OCCSc2nc(N)c3c(C)c(C)sc3n2)cc1 2325842599 BUDHNKCDFAXVLJ-UHFFFAOYSA-N 433.555 4.003 0 50 IIAA O=C(N=[S@@]1(=O)CCCN(c2nc3cccc(F)c3o2)CC1)[C@@H]1CCc2cc(F)ccc21 2332239188 ZRHINJIOOCMIMT-AUMHUTNHSA-N 445.491 4.041 0 50 IIAA COC(=O)c1ccc(NC(=O)CSc2nnc3scc(-c4ccc(C)cc4)n23)cc1 944675 ZDPKHZMULWIOMC-UHFFFAOYSA-N 438.534 4.284 0 50 IIAA CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccccc3)[C@H](c3ccccc3)C2)cc1 1077237 VWZIRVVROBKDIG-QHCPKHFHSA-N 433.533 4.440 0 50 IIAA Cc1ccccc1CN(CC(=O)N1CCC(C)CC1)S(=O)(=O)c1ccc(Cl)cc1 1137375 RZJWYQDTMDARGM-UHFFFAOYSA-N 434.989 4.098 0 50 IIAA O=C(c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1)N1CCC2(CC1)OCCO2 2890808 KLARLECYBZJKAD-UHFFFAOYSA-N 440.503 4.042 0 50 IIAA CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 4417363 USEOXMRMPRBGDU-TZMCWYRMSA-N 446.381 4.474 0 50 IIAA CC(C)(C)c1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2cccs2)cc1 8915425 TZBXUEJPCZJCPS-VCBZYWHSSA-N 426.460 4.150 0 50 IIAA COc1cc(-c2nnc3sc(-c4ccccc4Br)nn23)cc(OC)c1OC 9432005 JYJBHIPPRQBWEM-UHFFFAOYSA-N 447.314 4.308 0 50 IIAA CC(=O)c1cccc(CN2CCC(CCC(=O)N3CCN(c4ccccc4)CC3)CC2)c1 12449249 SETNEMCPEDZTMK-UHFFFAOYSA-N 433.596 4.230 0 50 IIAA COCc1ccc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)o1 12584682 INEXSTLAVJTVND-UHFFFAOYSA-N 436.556 4.421 0 50 IIAA Cn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCc1nc(-c3ccccc3)cs1)C2 14542699 BVUJSJYHOJIDCR-IBGZPJMESA-N 449.624 4.207 0 50 IIAA O=C(NC1CCCC1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(Cc2ccncc2)C1 14745770 LPPSTGDEKZKHPO-XUZZJYLKSA-N 433.596 4.146 0 50 IIAA COc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccccc2F)cc1OCC1(C)COC1 14956766 TYXXHMDHWXFGQW-IBGZPJMESA-N 443.515 4.071 0 50 IIAA C[C@@H](NC(=S)Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1ccccc1 17094543 IUUUJNUPJMUMNO-QGZVFWFLSA-N 425.579 4.213 0 50 IIAA CN(Cc1ccccc1)C1(CNC(=O)CCc2cn3ccccc3n2)Cc2ccccc2C1 19852109 BXEGKNLOZZWSRE-UHFFFAOYSA-N 438.575 4.053 0 50 IIAA CCOC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/C(F)(F)COc1ccccc1 95644660 SPWJIEVPQKMQPO-MSHHKXPZSA-N 438.511 4.295 0 50 IIAA in-vitro Fc1ccccc1[C@H](c1nc(-c2cccc(CN3CCCCC3)c2)no1)N1CCOCC1 170606742 VADRVJONMHBEOQ-HSZRJFAPSA-N 436.531 4.283 0 50 IIAA CO[C@@H]1CCN(C(=O)CCCOc2ccc(Cl)cc2)[C@H](CNC(=O)OC(C)(C)C)C1 225570956 ABYALJYYJUYGSX-PKOBYXMFSA-N 440.968 4.030 0 50 IIAA CCN(Cc1ccc(Br)s1)CN1C(=O)N[C@]2(C1=O)[C@@H](C)CCC[C@H]2C 240551441 GTSUGHWFSYHYJX-MCBXIFIFSA-N 428.396 4.037 0 50 IIAA CN(Cc1ccccc1)[C@H]1CCN(C(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)C1 742789668 CAPKQUXXCPBUJD-AZGAKELHSA-N 440.543 4.487 0 50 IIAA COc1cc2c(C(=O)N3CCCCC3)cn(-c3noc4ccc(C)cc34)c(=O)c2cc1OC 1772572841 QRMYHYZQUGJBBX-UHFFFAOYSA-N 447.491 4.084 0 50 IIAA COc1cc(Br)c(S(=O)(=O)N[C@H](CC(F)(F)F)C2CC2)cc1Cl 1875263127 VWALQPCWAFDFOX-SNVBAGLBSA-N 436.677 4.120 0 50 IIAA CC[C@H](c1ccccc1OC)N(C)C(=O)c1cnn(-c2cccc(Br)c2)n1 1875337433 ZVCYEKZQDYRAHO-GOSISDBHSA-N 429.318 4.262 0 50 IIAA O=C(Nc1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O)C(c1ccccc1)c1ccccc1 713385 JEIDRTRHVSIQNB-OAQYLSRUSA-N 440.499 4.232 0 50 IIAA CC[C@@H](C)[C@H](NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)NC1CCCCC1 784740 PWZIXUNKILABAG-IERDGZPVSA-N 425.529 4.125 0 50 IIAA COc1ccc(/C=C2\SC(=O)N(CCC(=O)Nc3ccccc3C)C2=O)cc1OC 1236502 LCXWKQLOCVHFHQ-UYRXBGFRSA-N 426.494 4.077 0 50 IIAA C[C@H](NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)c1ccccc1 3005331 CBLZXLGEJYMNFT-SFHVURJKSA-N 442.968 4.408 0 50 IIAA COc1cc(Br)c(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC 13152931 KNIHFXMFUCCLGH-UHFFFAOYSA-N 432.270 4.263 0 50 IIAA O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)C1CCN(CCCn2cccn2)CC1 15064228 XHMXUAPCBUOFSW-UHFFFAOYSA-N 428.540 4.167 0 50 IIAA CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3([C@@H](C)O)c3ccccc32)cc1 15659963 NKLNEMXFGBGNNF-RWFVBJDRSA-N 439.511 4.017 0 50 IIAA COC(=O)c1sc(NC(=S)N2CCC(Cc3ccccc3)CC2)c(C(=O)OC)c1C 16346685 FXRKRJVKGQJUAC-UHFFFAOYSA-N 446.594 4.281 0 50 IIAA O=C(CN1C(=O)CN(c2ccc(Br)cc2)C1=O)Nc1ccc2ccccc2c1 16400936 STZYUDTUJDAAAU-UHFFFAOYSA-N 438.281 4.010 0 50 IIAA COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@@H](NC1CC1)C3 20363872 LLZYMUAPMQYPOI-QGZVFWFLSA-N 431.561 4.277 0 50 IIAA COCCn1c(CN(C)Cc2cccc3ccccc23)cnc1S(=O)(=O)CC(C)(C)C 55576471 OUWCAXUQDYZXLU-UHFFFAOYSA-N 443.613 4.135 0 50 IIAA Cc1ccc(NC(=O)C(=O)[C@H](C(=O)c2ccccc2)[C@@H]2OC(=O)c3ccccc32)cc1C 100742160 ZWEYTXMYQKBVKO-XUZZJYLKSA-N 427.456 4.222 0 50 IIAA CC1([C@H]2CC[C@@H]3[C@H]4CC[C@H]5CC6(CC[C@]57C[C@]47C(=O)C[C@]3(C)C2)OCCO6)OCCO1 101132385 MWYMQFWKJZGZAP-OSEGANRHSA-N 430.585 4.475 0 50 IIAA CN(Cc1cccc(Br)c1OCC(C)(C)O)C(=O)c1c(F)cccc1F 225550841 SPXQSXBTIWMXSA-UHFFFAOYSA-N 428.273 4.149 0 50 IIAA COc1cccc([C@H]2C[C@@H]2C(=O)N2[C@H]3CC[C@H]2CC(O)(Cc2ccc(F)cc2F)C3)c1 239359552 AERODBMRJRYPGV-MPJJRAAHSA-N 427.491 4.204 0 50 IIAA Cc1nc(C)c(-c2csc(NC(=O)C(=O)N(Cc3ccccc3)CC(F)F)n2)s1 408518914 JTTYBTDBAYYXCB-UHFFFAOYSA-N 436.509 4.116 0 50 IIAA COc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1NC(=O)c1ccccc1OC 1848442521 RERLVHKWBZSJOP-UHFFFAOYSA-N 446.912 4.410 0 50 IIAA CCOc1ccc(Oc2ccc(NC(=O)COC(=O)c3csc4cncn34)cc2)cc1 2325726486 VGUIKGNQSPYAGL-UHFFFAOYSA-N 437.477 4.382 0 50 IIAA COc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(N3CCCCC3)o2)cc1OC 904480 OPOAQDDBEOPBQM-UHFFFAOYSA-N 428.510 4.182 0 50 IIAA COc1ccc(OC)c(Nc2nc3nonc3nc2Nc2cccc(Br)c2)c1 1063211 WRYICVOGEPNDKU-UHFFFAOYSA-N 443.261 4.280 0 50 IIAA CC(C)c1ccc(OCC(=O)N2CCN(c3ccccc3F)CC2)c(Br)c1 1119719 QFBOJBMVQCNFPG-UHFFFAOYSA-N 435.337 4.439 0 50 IIAA Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)CN1C(=O)CNC1=O 2836673 XREVSHSKTYZVQQ-OAQYLSRUSA-N 439.515 4.196 0 50 IIAA CC(C)CCOC[C@@H]1C[C@]2(C[C@](C)(c3csc(Nc4ccccc4)n3)OC2=O)C(=O)O1 8740387 OJATVTJDPVKGII-IMRHEYAYSA-N 444.553 4.413 0 50 IIAA biogenic Cc1ccc2nc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)sc2c1 8928146 YIZWSHDBLCFBIG-INIZCTEOSA-N 435.958 4.050 0 50 IIAA CCCCn1c(CN2CCCC[C@H]2CCOC)cnc1S(=O)(=O)C1CCCCC1 12300544 IENZJDSCNKGBCD-IBGZPJMESA-N 425.639 4.181 0 50 IIAA COC(=O)Cn1cc(CN[C@H]2CCCc3c2cnn3-c2ccccc2F)c2ccccc21 12430726 SSRBACCTCJKOLA-NRFANRHFSA-N 432.499 4.306 0 50 IIAA CCOC(=O)C1(Cc2ccccc2Cl)CCN(C(=O)c2cc(OC)ccc2OC)CC1 12469042 GCAHZQPMAXGMMR-UHFFFAOYSA-N 445.943 4.385 0 50 IIAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)[C@@H]2Cc3ccccc3O2)CC1 12592997 WUDJIRMOJYPNGH-SANMLTNESA-N 436.596 4.396 0 50 IIAA COCCN(CC1CCN(Cc2ccccc2F)CC1)C(=O)c1ccc2ccccc2n1 12712177 INRQXRAVXDLDAQ-UHFFFAOYSA-N 435.543 4.375 0 50 IIAA CC(C)Cn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](NCCc1ccc(Cl)cc1)C2 14533183 QXHYTIKQCUQTSG-HXUWFJFHSA-N 429.008 4.118 0 50 IIAA Cc1ccc2nc(-c3ccc(N4C(=O)C[C@@H](N5C[C@H](C)O[C@H](C)C5)C4=O)cc3)sc2c1 100619796 FARUWAZGYWCGTG-GQIGUUNPSA-N 435.549 4.013 0 50 IIAA CCOc1cc(CN2C[C@@H](O)[C@H](Cc3ccnc4ccccc34)C2)c(Cl)cc1OC 1529142896 VEMRZZGAHIDESH-XMSQKQJNSA-N 426.944 4.331 0 50 IIAA Cc1ccc(C)c(OCCCN(C)C(=O)[C@@H]2CC(=O)N(c3nc4ccccc4s3)C2)c1 1857718986 APNJDPAGFIWMMF-GOSISDBHSA-N 437.565 4.194 0 50 IIAA C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CN2CC[C@@H](Oc3ccccc3Cl)C2)C1=O 1875289999 FEEIWSZDNWAVQY-NLFFAJNJSA-N 449.938 4.371 0 50 IIAA CCOC(=O)[C@@H](Oc1cc2oc(=O)c(CC(=O)OC)c(C)c2cc1Cl)c1ccccc1 1105757 IUOKABSLWOLPSU-NRFANRHFSA-N 444.867 4.154 0 50 IIAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)c2ccc(C)cc2)cc1 1140340 JGWZFGFKPAMADF-UHFFFAOYSA-N 438.549 4.454 0 50 IIAA Cc1ccc(CNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 1173077 FYEJFFHUDTXCCK-UHFFFAOYSA-N 436.577 4.432 0 50 IIAA CNS(=O)(=O)c1cc(-c2nnc(Nc3ccc(OC)cc3)c3ccccc23)ccc1C 1186738 AYXRYRUQBHZYRF-UHFFFAOYSA-N 434.521 4.266 0 50 IIAA CCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccccc4F)cc3n2)cc1 2303512 ZMTBEPAPFSIOMA-UHFFFAOYSA-N 435.484 4.085 0 50 IIAA CC[C@@H](NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)Nc1ccc(OC)cc1 3146516 RNDYUNJKXTUNEG-OAQYLSRUSA-N 431.492 4.095 0 50 IIAA CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 8452683 DACBJFMYMYLVMU-UHFFFAOYSA-N 430.913 4.392 0 50 IIAA Cc1oc(-c2cccs2)nc1CN1CCC[C@H](CNC(=O)c2n[nH]c3ccccc23)C1 11662696 ROKIMKNFDNEECF-MRXNPFEDSA-N 435.553 4.230 0 50 IIAA CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cccc(-n3cccn3)c2)CC1 11816975 SXOOYBILAWOAID-UHFFFAOYSA-N 433.552 4.487 0 50 IIAA Cc1ccccc1CCN1CCC(CN(C(=O)/C=C/c2cnn(C)c2)C2CCCC2)CC1 11874231 KMNFWEAJDHNWAZ-VAWYXSNFSA-N 434.628 4.468 0 50 IIAA COc1cc(CN(C(=O)c2cccnc2)C2CCCC2)cc(OC)c1OC[C@H]1CCCO1 12218619 BBAGSMVEBMXLHY-OAQYLSRUSA-N 440.540 4.242 0 50 IIAA O=C(NC(NCC12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F)c1cccnc1 12374788 HHIICVCNFIAWHL-UHFFFAOYSA-N 435.412 4.438 0 50 IIAA C/C=C(/C)C(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@H]1OC(=O)/C(C)=C\C 13119573 PNTWXEIQXBRCPS-UWOGZXHISA-N 426.465 4.393 0 50 IIAA biogenic,in-vitro CC(C)n1cc(C(=O)NC2CCCCCCC2)c(=O)c(C(=O)N[C@@H](C)c2ccco2)c1 14969906 UUHOQFVZARMRGG-KRWDZBQOSA-N 427.545 4.356 0 50 IIAA COc1ccc(-n2ncc([C@H](C)NS(=O)(=O)c3ccccc3C(F)(F)F)c2C)cc1 14979977 NYIIEMLHQPBLOJ-ZDUSSCGKSA-N 439.459 4.248 0 50 IIAA CCC(CC)CN1CCN(c2cccc3c2C(=O)N(Cc2ccc(OC)cc2)C3=O)CC1 14993584 WKDLLCWTQJKWNA-UHFFFAOYSA-N 435.568 4.050 0 50 IIAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4cccnc4)cc3n2)cc1C 17094373 QNKXGQYITKWFLU-UHFFFAOYSA-N 425.414 4.357 0 50 IIAA Cc1c(C(=O)N2CCC[C@H]3CN(C(=O)c4ccncc4)CC[C@@H]32)[nH]c2ccc(Cl)cc12 43620171 YBUYLCAKERHHHU-UWJYYQICSA-N 436.943 4.292 0 50 IIAA NC(=O)c1ccn(-c2ccccc2NC(=O)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)n1 170640269 BEUCNVUTDSWONN-UHFFFAOYSA-N 436.393 4.308 0 50 IIAA O=C1NC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1CN1CCC[C@H]2CCCC[C@H]21 229982075 ZFEWDPAJNNOVCY-DNQXCXABSA-N 431.580 4.375 0 50 IIAA CC(=O)c1cc(S(=O)(=O)N(CC(F)(F)F)c2ccccc2)ccc1Br 253430421 ZLXLQNPKYSIETE-UHFFFAOYSA-N 436.249 4.409 0 50 IIAA O=C(c1cccc(N2C(=O)c3ccccc3C2=O)c1)N1CC[C@]2(CCc3ccccc3O2)C1 464665303 QBRSZRFQYCCUGL-HHHXNRCGSA-N 438.483 4.097 0 50 IIAA CSc1nnc2c(n1)O[C@H](c1ccccc1Br)N(C(C)=O)c1ccccc1-2 1171618 LXKJDUTTZGRDJO-GOSISDBHSA-N 443.326 4.467 0 50 IIAA COc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(OC)cc3OC)cc2)c(OC)c1 1230485 HHUPCROBDPVFIF-UHFFFAOYSA-N 436.464 4.226 0 50 IIAA O=C(Cn1cnc2c(Cl)cc(Cl)cc2c1=O)Nc1ccc(Br)cc1 2544876 NWCMOFZKNZDQOO-UHFFFAOYSA-N 427.085 4.105 0 50 IIAA CC(=O)Nc1ccc(S(=O)(=O)Nc2c(C)nn(Cc3cccc4ccccc34)c2C)cc1 2761405 CAJZDGRVBROTJN-UHFFFAOYSA-N 448.548 4.461 0 50 IIAA Cc1ccc(-c2nc3ccccc3c(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c2C)cc1 2767036 OIHLHUBHKJICSQ-UHFFFAOYSA-N 445.544 4.096 0 50 IIAA COc1ccc(C)cc1N(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 2982630 SHUCKGMSZQUMRO-UHFFFAOYSA-N 442.512 4.285 0 50 IIAA COc1ccc(-c2n[nH]cc2CNCc2c(C)nn(-c3ccc(F)cc3)c2C)c(OC)c1 11935142 BLCXJKJVUANFNY-UHFFFAOYSA-N 435.503 4.325 0 50 IIAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)[C@H](C)n2nc(C)cc2C)C3)s1 12079621 BLVOSABFFCZMIZ-KBXCAEBGSA-N 441.528 4.251 0 50 IIAA COCCOC1CCN(Cc2cn(-c3ccccc3)nc2-c2ccc(OC)cc2F)CC1 12587651 GHFCVOYJUXUNOP-UHFFFAOYSA-N 439.531 4.314 0 50 IIAA O=C(/C=C/c1ccco1)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@@H]1CCCO1 12594434 UWNBAWMZSACJNN-OGJPMFGRSA-N 434.580 4.180 0 50 IIAA CCOC(=O)CSc1nc2ccc(Br)cc2c(=O)n1-c1ccc(C)cc1 13609554 YPKDVQBYFRFHRT-UHFFFAOYSA-N 433.327 4.112 0 50 IIAA CC(C)OCCCn1cnc2sc3c(c2c1=O)CC[C@H](NCc1cc(F)ccc1F)C3 14965759 RXEWESQDOKMDCF-KRWDZBQOSA-N 447.551 4.198 0 50 IIAA O=C1c2cccc(N3CCN(Cc4ccco4)CC3)c2C(=O)N1Cc1ccccc1Cl 15072997 MDCDEMYQPUPPJL-UHFFFAOYSA-N 435.911 4.051 0 50 IIAA CCSc1nc2ncc3c(=O)n(-c4ccc(Cl)c(C(F)(F)F)c4)ccc3n2n1 38783743 PUPRYAYACNPNGX-UHFFFAOYSA-N 425.823 4.213 0 50 IIAA CSc1ccc(O[C@H](C)C(=O)Nc2ccc(O)cc2I)cc1 225434519 AQLYTMNCAGXIEG-SNVBAGLBSA-N 429.279 4.125 0 50 IIAA Cc1ccc(Cl)cc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 239331227 KILRLDGJRMFIAY-ZBWQPJPKSA-N 436.939 4.229 0 50 IIAA COc1ccc(-c2noc([C@@H]3CCN(c4ccccc4Br)C3=O)n2)cc1OC 328592960 HRMSGPDDXQSOKU-ZDUSSCGKSA-N 444.285 4.037 0 50 IIAA Cc1nc2cc(N(Cc3cccc(O)c3)Cc3csc(CS(C)(=O)=O)n3)ccc2o1 2325745745 VONQTKCSSABYAX-UHFFFAOYSA-N 443.550 4.050 0 50 IIAA CCOc1ccc(NC(=S)N[C@H](NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)cc1 2707003 UWDUGNMNZBMFDZ-LBPRGKRZSA-N 426.797 4.230 0 50 IIAA COc1ccc(NC(=O)Nc2sc3nc4n(c(=O)c3c2C)CC[C@H](C)CC4)cc1OC 8605160 KFSQKUSQSCIRGB-GFCCVEGCSA-N 442.541 4.400 0 50 IIAA O=C(COc1ccccc1F)Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1 8830890 IRQFKAYTKVGLSK-UHFFFAOYSA-N 445.541 4.167 0 50 IIAA COc1cc(CNCc2cc(F)ccc2C)ccc1OC[C@H](O)CN(C)C1CCCCC1 11841520 OUDWWNXBZOYCJF-XMMPIXPASA-N 444.591 4.437 0 50 IIAA CCc1c(C(=O)NC2CCN(Cc3ccccc3)CC2)c(=O)cc(C)n1Cc1cccs1 12135719 RCJHFWWHMXNDNW-UHFFFAOYSA-N 449.620 4.223 0 50 IIAA COC(=O)c1cc(CNC(=O)C2CCC2)cc(NC(=O)C2(c3ccc(Cl)cc3)CC2)c1 12217183 LGBKSIWZVKYLAM-UHFFFAOYSA-N 440.927 4.213 0 50 IIAA Cc1ccc(C(=O)N2CCC(Oc3cccc(CN(C)Cc4ccon4)c3)CC2)s1 12218778 JUZFTUZNQQNQRS-UHFFFAOYSA-N 425.554 4.360 0 50 IIAA CCc1c(C(=O)NCc2ccccc2C(F)(F)F)c(=O)cc(C)n1C[C@H]1CCCN1CC 12219154 RHJDYPUNSNTBNV-GOSISDBHSA-N 449.517 4.152 0 50 IIAA O[C@H](COc1ccccc1CNCCc1ccccc1C(F)(F)F)CN1CCCCC1 12703475 QHPXNXOCQXMXTC-NRFANRHFSA-N 436.518 4.263 0 50 IIAA COc1ccc(Cl)cc1N1C[C@H](C(=O)OCc2ccc(Br)cc2)CC1=O 16474684 XVYMFFIGDGLYDR-CYBMUJFWSA-N 438.705 4.207 0 50 IIAA CCNc1ccc(S(=O)(=O)C(F)(F)F)cc1NC(=O)c1ccc(OC(F)F)cc1 19880575 XPIZXCHFVVYTLQ-UHFFFAOYSA-N 438.374 4.266 0 50 IIAA CCCCn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1ccc(-n2cccn2)cc1)C3 20996420 VOIQDEXTRRZXAN-GOSISDBHSA-N 433.581 4.091 0 50 IIAA CC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=Cc3cc(Cl)ccc3N1[C@H]2C(=O)c1ccccc1 245257022 VTIPBHAMWXBXQO-BSWAZLHLSA-N 434.923 4.207 0 50 IIAA Cc1nc(Nc2cccc(NC(=O)[C@H](C)n3cccn3)c2)c2cnn(-c3ccccc3)c2n1 917062720 VUTFSXWLCJHXBZ-INIZCTEOSA-N 438.495 4.264 0 50 IIAA C[C@](CC(=O)Nc1ccc([C@@H]2CCC(=O)N2)cc1)(C(=O)O)c1ccc(Cl)c(Cl)c1 1875323216 BPRBCFCOTICXAO-LAUBAEHRSA-N 435.307 4.316 0 50 IIAA CCCCc1oc2ccccc2c1C(=O)NCc1cccc(CN2CCC[C@H](C(N)=O)C2)c1 2325723356 USBCDRBRNYPWBG-NRFANRHFSA-N 447.579 4.403 0 50 IIAA O=C1CCC[C@H](c2ccc(C(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)cc2)N1 2325850632 DBWRCCQUCIUORW-HXUWFJFHSA-N 432.351 4.297 0 50 IIAA COc1ccc(NC(=S)NC(=O)c2cccc(I)c2)cc1Cl 724578 UYSXMIVDJHPBMK-UHFFFAOYSA-N 446.697 4.080 0 50 IIAA COc1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 1137179 ZOZCRMFFRVJNLU-UHFFFAOYSA-N 430.913 4.183 0 50 IIAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(F)(F)F)c1ccc(Cl)c(Cl)c1 1139027 HJWZACVCDJRGEY-UHFFFAOYSA-N 441.258 4.417 0 50 IIAA Cc1ccccc1NC[C@H](O)COc1ccc(OC[C@@H](O)CNc2ccccc2C)cc1 1206381 PRHUXHZQXYFHAA-VXKWHMMOSA-N 436.552 4.007 0 50 IIAA COc1ccc(-c2nc3c4cnn(C)c4ncn3n2)cc1COc1ccc(Cl)c(C)c1 2800111 HCTXLWNRELKPBB-UHFFFAOYSA-N 434.887 4.227 0 50 IIAA COc1ccc(C(=O)Oc2c(S(=O)(=O)c3ccccc3)c(C)nn2-c2ccccc2)cc1 2849458 WERAMXHHJYNCHA-UHFFFAOYSA-N 448.500 4.241 0 50 IIAA CCOC(=O)C1(CCOc2ccccc2)CCN(C(=O)c2n[nH]c3ccc(C)cc23)CC1 11663759 UAASOARIJLAULT-UHFFFAOYSA-N 435.524 4.126 0 50 IIAA CN(C)CCN(C[C@@H]1CCCN(Cc2ccccc2F)C1)C(=O)c1ccc(Cl)cc1 12725724 UCIMUKXLDLVTCK-LJQANCHMSA-N 431.983 4.395 0 50 IIAA Cn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](N(CCc1ccccc1)Cc1ccccc1)C2 14747091 JCUUFBHWUGUVOM-XMMPIXPASA-N 442.607 4.258 0 50 IIAA O=C(NC1CCCCC1)c1cn(C2CC2)cc(C(=O)N2CCCC[C@@H]2c2cccnc2)c1=O 14991318 RMTAUXVCFPUSIQ-HSZRJFAPSA-N 448.567 4.008 0 50 IIAA COc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)c1 16475016 RNAGFBJUCCXHBC-ZDUSSCGKSA-N 443.352 4.041 0 50 IIAA CCn1ccc(CN(CCc2c[nH]c3ccccc23)S(=O)(=O)c2cc(C)ccc2C)n1 20614353 PRFDAXDOGHFJNB-UHFFFAOYSA-N 436.581 4.435 0 50 IIAA CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2coc(CN3CCN(Cc4ccccc4)CC3)n2)C1 20775911 VYRLWMZAFLQGQD-QFQXNSOFSA-N 436.600 4.033 0 50 IIAA CN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc3[nH]ccc3c2)[C@@H]1c1ccc2c(c1)OCO2 40288494 ZNLSSYXXRSTUGW-RPWUZVMVSA-N 439.471 4.446 0 50 IIAA Cc1nc(N2CCCCC2)cc(N2CCN(C(=O)Nc3cccc(Cl)c3C)CC2)n1 67604861 YXMUZDRBTAIHCW-UHFFFAOYSA-N 428.968 4.091 0 50 IIAA COc1cccc(CCC(=O)N2CCCN(c3cc(-c4ccc(C)c(C)c4)n[nH]3)CC2)c1 169753127 VRNNYTHEFHHXPE-UHFFFAOYSA-N 432.568 4.374 0 50 IIAA O=C(Nc1cc(F)c(F)cc1F)C(=O)NC1(c2ccc(Br)cc2)CCCC1 225742228 XTGAKYTWOISDMY-UHFFFAOYSA-N 441.247 4.391 0 50 IIAA Cc1cc(OC(=O)[C@H](c2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1Cl 257371815 FXLOIDRFKSYSIM-ZCNBOXHLSA-N 447.918 4.348 0 50 IIAA COc1cccc(CCC(=O)N2CCC(n3c([C@@H]4CCCO4)nc4cccnc43)CC2)c1 299762321 UDAPBNZLISRNOY-QFIPXVFZSA-N 434.540 4.088 0 50 IIAA COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N[C@@H](c1nc2ccccc2[nH]1)C(C)C 334161842 JNOXWUNKQYIBIW-XMMPIXPASA-N 433.508 4.432 0 50 IIAA COc1cc2c(cc1OC)C1(CCN(C(=O)c3ccccc3OC(F)F)CC1)OCC2 1704336751 OGGDXLASCYIVNZ-UHFFFAOYSA-N 433.451 4.009 0 50 IIAA O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)O[C@H]1CO[C@H](c2ccccc2)C1 1875265169 ZXFGWSQGWKPRIC-QUCCMNQESA-N 432.501 4.198 0 50 IIAA CC(=O)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(C(C)=O)(c5ccccc54)[C@@H]3C2=O)c1 708084 NLIPJTYNAKUCKG-IOXNAGQWSA-N 435.479 4.029 0 50 IIAA COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2Cc2ccccc2)cc1 1184682 JYFCMKRAGKHLNR-JOCHJYFZSA-N 445.544 4.226 0 50 IIAA COc1ccc(C(=O)NC[C@@H](Cc2ccccc2)c2ccc(OC)c(OC)c2)cc1OC 1431411 ZJZAUTVWYGANJT-OAQYLSRUSA-N 435.520 4.477 0 50 IIAA CN(C)C(=O)N[C@@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl 3130763 ROLHJKDTIPXOFL-SECBINFHSA-N 438.595 4.247 0 50 IIAA CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(OC)cc3)cc2)cc1 3362109 IZJQZKNAFJSNKB-UHFFFAOYSA-N 426.494 4.147 0 50 IIAA Cc1cc(=O)[nH]c(SCC(=O)Nc2ncc(Cc3cccc(Cl)c3Cl)s2)n1 6143672 FISVOBBLXAYLPE-UHFFFAOYSA-N 441.365 4.163 0 50 IIAA CCCOC(=O)[C@H](CC(C)C)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 10041374 ZUFHIOAKUMZURY-JNVBVNAASA-N 431.532 4.247 0 50 IIAA O=C(NC[C@@H]1CCC2(CCN(C(=O)c3sccc3Cl)CC2)O1)c1ccccc1F 12097300 MCWGLEDNLITAGU-AWEZNQCLSA-N 436.936 4.124 0 50 IIAA COc1ccc(C(=O)N(CC2CCN(Cc3ccccc3F)CC2)C[C@H]2CCCO2)cc1 15078473 OZKKHRYQHHDOJK-XMMPIXPASA-N 440.559 4.368 0 50 IIAA C[C@H](CNC(=O)c1[nH]nc2c1CCCC2)Oc1cccc(CN(C)Cc2cccs2)c1 20211812 DDLJYZRTKBDLDJ-QGZVFWFLSA-N 438.597 4.179 0 50 IIAA CC(C)(C)OC(=O)N[C@@]1(C(=O)O)CCc2c(c3ccccc3n2C(=O)OC(C)(C)C)C1 33414792 SWRSXXABCASEQK-QHCPKHFHSA-N 430.501 4.261 0 50 IIAA in-vitro CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2cccc(OCCO)c2)CC1 76922242 ZSAPRSNDJHDJGN-UHFFFAOYSA-N 431.960 4.099 0 50 IIAA O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc(C(F)(F)F)ccc1F 471091562 UWRZWFAFKLOCLD-UHFFFAOYSA-N 430.423 4.271 0 50 IIAA O=C(N[C@H]1CCCC[C@@H]1c1ccc(C(F)(F)F)cc1)N[C@H](CCO)C1CCOCC1 1875260651 WVTRJUJDIHYRKV-AQNXPRMDSA-N 428.495 4.208 0 50 IIAA Cn1ncc(C(=O)N[C@H]2C[C@]23CCc2cc(Br)ccc23)c1Cc1ccccc1 2325840456 AVQIQAUGMPKWNZ-GMAHTHKFSA-N 436.353 4.160 0 50 IIAA O=C(Cn1ccc2ccc(Br)cc21)NS(=O)(=O)c1csc2ccccc12 2325853244 JIJLIXVBRMEXBE-UHFFFAOYSA-N 449.351 4.124 0 50 IIAA O=C(O)[C@@H]1c2ccccc2C2(CC2)CN1C(=O)Cc1c[nH]c2cc(Br)ccc12 2325876442 VQWIIQHFMFBRGY-FQEVSTJZSA-N 439.309 4.173 0 50 IIAA O=C(Nc1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O)C(c1ccccc1)c1ccccc1 713388 JEIDRTRHVSIQNB-NRFANRHFSA-N 440.499 4.232 0 50 IIAA Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(C(=O)O)c2)cc1 754646 IGZWBYQSQLIIJW-UHFFFAOYSA-N 434.477 4.181 0 50 IIAA COC(=O)C(=Cc1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1)C(=O)OC 1206041 OOKHZIIRFKESCV-UHFFFAOYSA-N 425.264 4.310 0 50 IIAA Cc1ccc(S(=O)(=O)N(C[C@@H](O)CN(CC(C)C)CC(C)C)c2ccccc2)cc1 2202277 JRJOKRZHFBCWPQ-QHCPKHFHSA-N 432.630 4.165 0 50 IIAA CC(=O)Nc1ccc2nc(SCC(=O)NCCOc3ccc(Cl)cc3)sc2c1 2340230 VHEHRGKJTBXPFB-UHFFFAOYSA-N 435.958 4.195 0 50 IIAA CCc1c(C(=O)NCc2cccc(C(F)(F)F)c2)c(=O)cc(C)n1C[C@H]1CCCN1CC 11869828 LYXZHQZLVYVMHV-LJQANCHMSA-N 449.517 4.152 0 50 IIAA Cn1cc(CCC(=O)N2CCC[C@@H](C(=O)Nc3cccc(-c4ccc(F)cc4)c3)C2)cn1 11873183 CFEBLSHOXCQHCC-OAQYLSRUSA-N 434.515 4.036 0 50 IIAA CC1(C)[C@H]2CC=C(CN3CCC([C@]4(C)NC(=O)N(C5Cc6ccccc6C5)C4=O)CC3)[C@@H]1C2 12034314 JEBINKFECXZPDP-HPJWIMSGSA-N 447.623 4.169 0 50 IIAA CCOC(=O)[C@]1(Cc2ccccc2C)CCCN(C(=O)Nc2ccc(OC)cc2OC)C1 12055487 NAHPFRFJJKIVAL-VWLOTQADSA-N 440.540 4.432 0 50 IIAA O=C(NCc1ccc2ncccc2c1)[C@@H]1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1 12076264 GBQOTDJKFIZPMY-LJQANCHMSA-N 441.453 4.309 0 50 IIAA O=C(NCc1nccs1)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1 12150252 PCBMOBWMJWOGDW-UHFFFAOYSA-N 442.548 4.082 0 50 IIAA Cc1cc(=O)c(C(=O)N2CCC[C@@H](C)C2)c(CCc2ccccc2)n1Cc1ccccn1 12246016 ROCMZJBVJUNWIS-HXUWFJFHSA-N 429.564 4.257 0 50 IIAA COCCN(CC1CCN(Cc2ccccc2F)CC1)C(=O)Cc1ccccc1Cl 12430632 DIVKTXUMFPFQTA-UHFFFAOYSA-N 432.967 4.409 0 50 IIAA CCN(C[C@@H]1CCCN(CCc2cccc(OC)c2)C1)C(=O)c1cccnc1SC 12474154 QHAMFSPQEMQJPC-HXUWFJFHSA-N 427.614 4.229 0 50 IIAA Cn1ncc2c3[nH]n(-c4ccc(F)cc4)c(=O)c3c(-c3cccc(C(F)(F)F)c3)nc21 13839871 WQKVVTLTCHDAST-UHFFFAOYSA-N 427.361 4.425 0 50 IIAA Cc1cccc(-c2noc(CNC(=O)COc3ccc(Cl)cc3Br)n2)c1 13957862 DOCOENGZQFSEAD-UHFFFAOYSA-N 436.693 4.156 0 50 IIAA CCc1c(C)sc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c1C(=O)Nc1ccccc1OC 19636219 AEBPFNHYDOBBQN-HZPDHXFCSA-N 442.537 4.485 0 50 IIAA O=C(Nc1ccccc1)c1ccccc1OS(=O)(=O)c1c(Cl)nc2ccccn12 170643547 JIJLLDUQYAAAJF-UHFFFAOYSA-N 427.869 4.008 0 50 IIAA CCNC(=O)N(C)c1cccc(NC(=O)c2ccc(OCc3cn4ccccc4n3)cc2)c1 225432118 LCHBNBIKALNNSP-UHFFFAOYSA-N 443.507 4.331 0 50 IIAA COc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccc(C)s2)cc1OCC1(C)COC1 299787607 POKZCWIYXIMDFB-IBGZPJMESA-N 445.581 4.302 0 50 IIAA COc1ccc([C@H](CC(=O)NCc2cccc3[nH]ccc23)c2cc3c(cc2O)OCO3)cc1 824654447 JNAXJMULOWOKCR-FQEVSTJZSA-N 444.487 4.449 0 50 IIAA biogenic CC(C)CNC(=O)c1cccc(NC(=O)C2CCN(C(=O)c3cccc(Cl)c3)CC2)c1 952975576 ZHGZDWIVFNQDPK-UHFFFAOYSA-N 441.959 4.217 0 50 IIAA COc1cc(NC(=O)[C@H](c2cccc(Br)c2)N2CCCC2)cc(OC)c1OC 1352539931 SNFZBUOXRNFPFM-IBGZPJMESA-N 449.345 4.251 0 50 IIAA Cc1cnc(O)n1-c1cccc(C(=O)N(C)[C@@H](c2ccc(Cl)cc2)c2cnccn2)c1 1875263612 FQIIBOPNZXFEOU-NRFANRHFSA-N 433.899 4.191 0 50 IIAA O=C(Cn1nc(O)c2ccccc2c1=O)N(CCCCc1ccccc1)c1ccccc1 2325864710 XLCFKYMUHLEHFS-UHFFFAOYSA-N 427.504 4.158 0 50 IIAA C[C@H](c1nccs1)N1C(=O)c2cccc(N3CCN(C4CCCCCC4)CC3)c2C1=O 11787376 ILGYTTZKVPPRNY-QGZVFWFLSA-N 438.597 4.345 0 50 IIAA CCOC(=O)[C@@H]1CCCN(C2CCN(c3ccc(NC(=O)C4CCCC4)cc3)CC2)C1 12056108 SGVMJEDNIILAKV-HXUWFJFHSA-N 427.589 4.059 0 50 IIAA COc1ccccc1CNC(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1CC(C)C 12246141 JSMQKRUBQRXKNV-NQIIRXRSSA-N 438.597 4.079 0 50 IIAA O=S(=O)(c1cc(Cl)c(Cl)cc1Cl)N1CCN(CCc2ccccc2)CC1 17098648 WLTLVHWEPZSZDV-UHFFFAOYSA-N 433.788 4.196 0 50 IIAA Cc1cc(C)c(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(O)cc3)C2=O)c(C)c1 135943963 QDYNHOKMRBDKAV-OEMFJLHTSA-N 428.488 4.369 0 50 IIAA O=S(=O)(Nc1cc(Cl)cnc1Br)c1ccc(Br)cc1 388181267 XQPTULLFXPSTQJ-UHFFFAOYSA-N 426.517 4.061 0 50 IIAA Cc1[nH]c(-c2ccncc2)nc(=O)c1CCC(=O)N[C@@H](C)c1cc(Cl)ccc1Cl 428679568 LAVOWHGTFODCLK-ZDUSSCGKSA-N 431.323 4.257 0 50 IIAA CC1(C)CC(NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)O)CC(C)(C)N1 864333 VEIUFOGBXIUEAX-ZSTXGWIISA-N 432.564 4.020 0 50 IIAA CC(C)[C@@H](NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1ccccc1 1156669 LUYWBCUNBIWMBO-BJKOFHAPSA-N 426.516 4.407 0 50 IIAA O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Br)s1 1747063 BXKGHVYNCZIINW-UHFFFAOYSA-N 444.357 4.020 0 50 IIAA O=C(Nc1cccc(C(=O)O)c1)N[C@@H](OC(=O)c1ccccc1)C(Cl)(Cl)Cl 3168154 UIBDWXOKRNGHCJ-HNNXBMFYSA-N 431.659 4.060 0 50 IIAA C[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)N1c2ccccc2Sc2ccccc21 5225534 LIYSTZCIWVOZKZ-INIZCTEOSA-N 432.501 4.178 0 50 IIAA O=C(COC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1 9660090 RYKXYQQFPQINOW-ZDCBYCKXSA-N 429.944 4.273 0 50 IIAA O=C(CCC1CCN(Cc2nc3c(s2)CCCC3)CC1)Nc1ccc2c(c1)OCCO2 12027308 FOWWPASPCWQIAQ-UHFFFAOYSA-N 441.597 4.424 0 50 IIAA CCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2ccc(OC)c(F)c2)C1 12073175 OYZXALDFFZJTQB-QHCPKHFHSA-N 435.442 4.141 0 50 IIAA COc1ccc(OC2CCN(C(=O)C3CC3)CC2)c(C(=O)NCCC2=CCCCC2)c1 12387496 JLDVJRKBHSLIMS-UHFFFAOYSA-N 426.557 4.095 0 50 IIAA O=C1CC[C@](CCC(=O)N2CCCC[C@@H]2c2nc3ccccc3[nH]2)(Cc2cccs2)N1 14992489 PKTJXEJZEDXEMH-YKSBVNFPSA-N 436.581 4.350 0 50 IIAA O=C(CCN1Cc2ccccc2O[C@H](c2ccccc2)C1)NCCc1cn2ccccc2n1 14998972 VPOJOZLVNDYPSW-VWLOTQADSA-N 440.547 4.019 0 50 IIAA CS(=O)(=O)N(CC(=O)N1CCC(Cc2ccccc2)CC1)c1cccc2ccccc12 16248266 XHYLKQRUFPYEDH-UHFFFAOYSA-N 436.577 4.087 0 50 IIAA COC(=O)c1c(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)sc(C)c1-c1ccc(OC)cc1 17097513 ZXECJYSADASNSH-JKSUJKDBSA-N 431.510 4.348 0 50 IIAA Cc1c(Cl)cccc1NC(=O)Cn1c(=O)cc(C(=O)N2CCCCC2)c2ccccc21 20295677 LUVZRQVPIWGLHW-UHFFFAOYSA-N 437.927 4.228 0 50 IIAA C[C@@H]1Oc2ccc(NC(=O)c3ccc(Sc4ccccc4Cl)nn3)cc2NC1=O 170639228 RPVMGEALDZULNO-NSHDSACASA-N 426.885 4.253 0 50 IIAA CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)N1CCC[C@@H]1C[C@@H](O)c1ccccc1 229334242 NGFGCSBIBZJMKU-QIJUGHKUSA-N 428.960 4.209 0 50 IIAA O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)N[C@@H]1CCC[C@@H](c2ccccc2)C1 486259149 XOMGOGFAYSLHKH-FYYLOGMGSA-N 441.535 4.392 0 50 IIAA Cc1noc2nc(-c3cccc(Cl)c3)cc(C(=O)Nc3ccc4c(c3)NC(=O)CO4)c12 2325702125 AHZZQXUOQUJLOV-UHFFFAOYSA-N 434.839 4.435 0 50 IIAA COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2C)ccc1OCC(C)C 1132954 OKWOBAYYNVCYST-JOCHJYFZSA-N 439.581 4.470 0 50 IIAA CCN(CC)C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Br)cc1 1248146 OUBZSZHYHVFMOC-UHFFFAOYSA-N 446.374 4.052 0 50 IIAA C[C@@H]1C[C@@H](N(C(=O)CN2C(=O)c3ccccc3C2=O)c2ccccc2)c2ccccc2N1 2278809 HGVQCFIVBPDTEZ-UZUQRXQVSA-N 425.488 4.261 0 50 IIAA COC(=O)c1ccc(CNC2CCN(c3ccc(NC(=O)C4CCCC4)cc3)CC2)cc1 12242735 KYRDMOZVEBNHNU-UHFFFAOYSA-N 435.568 4.361 0 50 IIAA CC(=O)c1ccc(C(=O)N(CCN(C)C)C[C@@H]2CCCN(Cc3ccccc3F)C2)s1 12479961 SMWDYOCSEMHILG-LJQANCHMSA-N 445.604 4.006 0 50 IIAA c1ccc(-c2nc3c(c(N4CCN(Cc5nc6c(s5)CCCC6)CC4)n2)CCC3)cc1 12579371 ZJPWHAJGZUFJNC-UHFFFAOYSA-N 431.609 4.290 0 50 IIAA CCOc1ccc(NC(=O)[C@H]2[C@@H](c3ccccc3)N(c3ccccc3)O[C@H]2C(=O)O)cc1 15022536 LWVYEWWEIPRHFH-YTFSRNRJSA-N 432.476 4.286 0 50 IIAA Cc1ccc(-n2cc(CN3CCC(N4CCC[C@H](O)C4)CC3)c(-c3ccc(F)cc3)n2)cc1 20212044 MUKZVHRYADTBBA-SANMLTNESA-N 448.586 4.408 0 50 IIAA COc1cc(Cl)c(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1Cl 20321796 NRYASVIMRGPMFS-VMPITWQZSA-N 441.380 4.022 0 50 IIAA CN(C)c1ncc(CN(CCN2CCCCC2)C[C@H]2CCCN(C3CCCC3)C2)s1 20912481 PCYRRVOHANYCBV-OAQYLSRUSA-N 433.710 4.152 0 50 IIAA Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc2nc(N3CCNCC3)ccc2c1 144476421 VURDNNVAYZDGDK-UHFFFAOYSA-N 429.549 4.207 0 50 IIAA CCOc1ccccc1N1CCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2C)CC1 225539516 GFNKXWVEWDSMGG-UHFFFAOYSA-N 429.369 4.211 0 50 IIAA O=C(Nc1ncc(Cc2ccccc2Cl)s1)c1ccc(NN2C(=O)CCC2=O)cc1 225579980 QXFWUSKDWCSQAF-UHFFFAOYSA-N 440.912 4.116 0 50 IIAA CC1(C)[C@@H]2OCC[C@H]2[C@H]1OC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 230215646 UJHQVTDISVFIBZ-FVQBIDKESA-N 432.870 4.327 0 50 IIAA CCOC(=O)COc1cccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(C)=O)c1 253433335 VVQMYMCDKCWRTJ-FQEVSTJZSA-N 445.313 4.089 0 50 IIAA O=C(CCCc1ccc2nc(O)[nH]c2c1)N[C@@H](CO)c1ccc(Cl)cc1C(F)(F)F 478486118 UZCNBDOWSQABNO-KRWDZBQOSA-N 441.837 4.113 0 50 IIAA Brc1cnccc1CCN1C[C@H]2CC[C@H]1[C@H]1CN(Cc3ccccc3)C[C@@H]21 2325879893 LOZDXYLYPKYODJ-FBPBVXOASA-N 426.402 4.229 0 50 IIAA CCCNC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1 2838089 HWYPFZACYTXZSA-UHFFFAOYSA-N 438.549 4.231 0 50 IIAA CN(C)C(=O)N[C@@H](NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl 3130755 LAEARUPEIPEWQE-SECBINFHSA-N 438.595 4.247 0 50 IIAA C[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C12CC3CC(CC(C3)C1)C2 4075810 BSKFZWHCIZKYAN-QZGUCNERSA-N 430.614 4.196 0 50 IIAA COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1ccc(C)cc1 8702211 WOZYDDOCRRZBQK-UCQKPKSFSA-N 428.513 4.353 0 50 IIAA COc1cccc(C[C@]2(CCC(=O)NCc3cccc(C(F)(F)F)c3)CCC(=O)N2)c1 12167823 KJUZFSAWHAJXJX-QFIPXVFZSA-N 434.458 4.002 0 50 IIAA COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCc2cnn(C)c2)c1OC 12373481 KRPHNAIZOIEVLK-RUZDIDTESA-N 444.535 4.026 0 50 IIAA COc1cc(CN(C)Cc2csc(C)n2)ccc1OC[C@@H](O)CN(C)C1CCCCC1 12596099 KNJIHIYMPCGTRK-QFIPXVFZSA-N 447.645 4.096 0 50 IIAA COc1cccc(-c2nn(-c3ccccc3)cc2CN2CCCC[C@H]2CCNC(C)=O)c1 12718259 ARDKMSQFALDPKT-QHCPKHFHSA-N 432.568 4.429 0 50 IIAA CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Cl)c1O 14009058 GIKDUOJRUFZKBU-YVLHZVERSA-N 446.912 4.428 0 50 IIAA O=C(NCc1cccs1)c1cc2cc(C3(O)CCN(Cc4cccnc4)CC3)ccc2o1 15003172 DVIPLAREAVQNEE-UHFFFAOYSA-N 447.560 4.303 0 50 IIAA Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCc3cccnc3)ccc2Cl)c1 16474690 CJHPDUJMVQFUNJ-UHFFFAOYSA-N 429.929 4.083 0 50 IIAA O=C1C(Nc2ccc(Nc3ccccc3)cc2)=C(N2CCOCC2)C(=O)c2ccccc21 16663507 FBDDXIPOFMBCRC-UHFFFAOYSA-N 425.488 4.465 0 50 IIAA COc1ccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1Cl 169621103 UVPMDKYSPLDFQE-QFIPXVFZSA-N 448.910 4.310 0 50 IIAA Cc1nc(-c2cccc(Cl)c2)n(Cc2nc(-c3ccccc3)oc2C)c(=O)c1CCO 169754406 ZIYYPMXOLQGYJL-UHFFFAOYSA-N 435.911 4.419 0 50 IIAA O=C(NC[C@H]1CN(Cc2ccccc2)CCCO1)c1[nH]c2ccc(Cl)cc2c1Cl 430106215 QTEDCEVGPWXNCK-KRWDZBQOSA-N 432.351 4.496 0 50 IIAA CC(C)c1ccc(-n2cnnc2SCC(=O)N(CCN(C)C)Cc2cccs2)cc1 438467876 VHFKCJCUHAOUIV-UHFFFAOYSA-N 443.642 4.135 0 50 IIAA O=C(Nc1cccc(-c2nc([C@H]3COc4ccccc4O3)no2)c1)[C@@H]1Cc2ccccc2O1 445484004 UNONCFYGBOLWSH-FCHUYYIVSA-N 441.443 4.191 0 50 IIAA Cc1ccc([C@@H](OC[C@H](O)CN2CCc3cc(C(=O)N(C)C)ccc32)c2ccccc2)cc1 1875264729 ZDACSIHJDVLCPP-VPUSJEBWSA-N 444.575 4.226 0 50 IIAA Nc1cc(=O)nc(SCC(=O)N(C2CCCCC2)C2CCCCC2)n1-c1ccccc1 1069764 RSOVXZFNYOGIRI-UHFFFAOYSA-N 440.613 4.401 0 50 IIAA O=C1N[C@H](c2ccccc2Cl)[C@@H](C(=O)c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1 8915410 RWECVCFVBJZYFD-VBQJREDUSA-N 433.213 4.097 0 50 IIAA Cc1ccccc1[C@@H]1CCCN(C(=O)CC[C@@]2(Cc3ccc4c(c3)OCO4)CCC(=O)N2)C1 12034525 BBPVKEMEMYRUQT-JIPXPUAJSA-N 448.563 4.101 0 50 IIAA CC(=O)N1CC[C@H]2[C@H](CCCN2C(=O)c2c(-c3ccccc3)nn(-c3ccccc3)c2C)C1 12035218 HUTOFANWXDSOKY-VWNXMTODSA-N 442.563 4.321 0 50 IIAA O=C(NCCc1ccccc1)c1ccc(OC2CCN(C(=O)[C@H]3CC=CCC3)CC2)cc1 12057931 GISIHHOBYPWTGC-QHCPKHFHSA-N 432.564 4.385 0 50 IIAA CCOC(=O)C1=C(CSc2ccc(OC)cc2)NC(=O)N[C@H]1c1cc(C)ccc1C 12412528 ZLVYXPCYBVNWDJ-NRFANRHFSA-N 426.538 4.275 0 50 IIAA COc1cccc2c1OCC(CN1CCC(C(=O)Nc3ccc(-n4cccn4)cc3)CC1)=C2 12458655 JHPQBYDSWMVRKJ-UHFFFAOYSA-N 444.535 4.007 0 50 IIAA CN(Cc1ccccc1CN1CCCC1)C(=O)[C@H]1CCC(=O)N(CC2CCCCC2)C1 12712981 YTIDRDRBMJMXCW-DEOSSOPVSA-N 425.617 4.060 0 50 IIAA O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](CCc3ccccc3)N2C(=O)CN1Cc1ccco1 16042310 PTDDFBWIBIEQFY-BJKOFHAPSA-N 439.515 4.231 0 50 IIAA biogenic CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3csc(CC)c3)n2CC)cc1 19641618 JOLGFTCPQVXGTD-UHFFFAOYSA-N 444.582 4.496 0 50 IIAA Cc1ccc(-c2cc(C(=O)N3CCC[C@@H](N4CCN(c5ccccc5C)CC4)C3)[nH]n2)s1 32523839 HWLPPWOUELTCOS-HXUWFJFHSA-N 449.624 4.182 0 50 IIAA O=C(CS[C@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O)Nc1ccccc1F 100273228 LWDLZTZNGRRBRN-HNNXBMFYSA-N 427.284 4.136 0 50 IIAA O=C(CCSCc1ccccn1)N(CCc1ccc(Cl)cc1)C[C@H](O)C(F)(F)F 253429796 DGSFOUSLLOJLPW-SFHVURJKSA-N 446.922 4.353 0 50 IIAA O=C(CCc1ccc2c(c1)OCO2)N1CCC(n2c(C3CCC3)nc3cccnc32)CC1 299767743 KGAACKHLTWZEBC-UHFFFAOYSA-N 432.524 4.224 0 50 IIAA COc1ccc(NC(=O)C(=O)N[C@H](C)c2ccc(-c3ccccc3OC)cc2)cc1OC 442136095 VDXXUGYBGUTTSN-MRXNPFEDSA-N 434.492 4.195 0 50 IIAA CN(Cc1cccc(O)c1)C(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1Cl 725887104 GOPNKVGHAHVQLO-UHFFFAOYSA-N 444.940 4.143 0 50 IIAA O=C(OCc1nc(-c2nc[nH]n2)no1)c1cc(-c2ccc(Cl)s2)nc2ccccc12 787579821 ONZVKIAVILVDHQ-UHFFFAOYSA-N 438.856 4.142 0 50 IIAA Cc1cc(=O)c(O)c(C2(CC(=O)NCCc3ccc4ccccc4c3)CCSCC2)o1 1776111777 PHVBFLPUHZQKKV-UHFFFAOYSA-N 437.561 4.321 0 50 IIAA CCc1cnc(Cl)[nH]c1=N[C@@H]1CC[C@H]2CN(C(=O)C3(Cc4ccccc4)CC3)C[C@@H]2C1 1875336411 CXJYGPUHUDWKKG-PCCBWWKXSA-N 439.003 4.176 0 50 IIAA O=C(c1ccccc1NS(=O)(=O)c1cccs1)N1CCC(c2ccc(O)cc2)CC1 2325720749 PIDSAUUPTYNIFG-UHFFFAOYSA-N 442.562 4.274 0 50 IIAA Cc1ccc(-c2cnc(NC(=O)[C@H](C)NC(=O)c3cc4c(C)nn(C)c4s3)s2)cc1 2325854800 VOULDRSGAXHJJK-ZDUSSCGKSA-N 439.566 4.132 0 50 IIAA COC(=O)c1cc(C[C@H]2CCCCN2C(=O)c2[nH]c3ccc(Cl)cc3c2Cl)on1 2325875574 WUALPGVLROPXEF-GFCCVEGCSA-N 436.295 4.487 0 50 IIAA O=C(Nc1cccc(F)c1)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1 826768 ISAOBGORZMSZEL-UHFFFAOYSA-N 441.322 4.015 0 50 IIAA Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1 1161526 MLWQMAWIMAXSFI-UHFFFAOYSA-N 430.551 4.213 0 50 IIAA Cc1cccc(C(=O)N[C@H](NC(=S)Nc2ccccc2O)C(Cl)(Cl)Cl)c1 3137259 CBXKVXAKJWMYMY-OAHLLOKOSA-N 432.760 4.113 0 50 IIAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cccnc4)c3N2)cc1OC 9411164 JWRGWIDJVMEGML-CRAIPNDOSA-N 447.417 4.208 0 50 IIAA COc1ccccc1CCN1CCC[C@@H](CN(C)C(=O)Cc2cn(C)c3ccccc23)C1 11821442 QVAATPOKFFMTTP-NRFANRHFSA-N 433.596 4.143 0 50 IIAA CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccccc2)CCO3)C1 14958908 RBICZGAHVDWGTG-XMMPIXPASA-N 435.612 4.162 0 50 IIAA COc1cc(NC(=O)CCC(=O)Nc2cc(OC)cc3cccnc23)c2ncccc2c1 39427499 PEZADRCSNVHMPS-UHFFFAOYSA-N 430.464 4.158 0 50 IIAA CC(C)Cn1ccc2cc(NC(=O)CC[C@H]3N=C(O)N(Cc4ccccc4)C3=O)ccc21 252571991 YRIXFETUUQWUAS-OAQYLSRUSA-N 432.524 4.341 0 50 IIAA 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 257347267 BPYSIBBIDTVCQX-LETYXPQCSA-N 434.617 4.135 0 50 IIAA O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCn2c(cc3ccc(Cl)cc32)C1 487243382 VJSWYNZRPUJCCA-UHFFFAOYSA-N 446.938 4.387 0 50 IIAA O=C(NC[C@@H]1CCC2(CCCCC2)O1)c1cc(C2CC2)nc2c1cnn2Cc1ccncc1 1875262629 VGNKKJMWPAVEPZ-FQEVSTJZSA-N 445.567 4.364 0 50 IIAA CCOc1ccc(S(=O)(=O)N[C@H](CCc2cccc(F)c2)C(C)(C)C)cc1C(=O)O 2325875819 CQFWQXKPCDSMOP-HXUWFJFHSA-N 437.533 4.248 0 50 IIAA CCN(CC)c1ccc(NC(=S)NC(=O)COc2ccc(Br)cc2)cc1 1155590 OGDIIAANIIHLTE-UHFFFAOYSA-N 436.375 4.187 0 50 IIAA O=C(CNC(=O)c1ccccc1)Nc1ccc(Br)cc1C(=O)c1ccccc1 1198928 MAFOGJUKLWZOFE-UHFFFAOYSA-N 437.293 4.049 0 50 IIAA COc1cc(NC(=O)/C(=C/c2ccc(C)o2)NC(=O)c2ccccc2)cc(OC)c1OC 2152397 AFRYEDBXMSNZDI-RGEXLXHISA-N 436.464 4.023 0 50 IIAA COc1ccc(CN2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)cc1C 11761589 GPCVVOWIYPIBDE-UHFFFAOYSA-N 448.523 4.018 0 50 IIAA Cc1ccc(C(=O)N(CC2CCN(Cc3ccccc3F)CC2)C[C@H]2CCCO2)cn1 12194382 SCSVEQJTUDGOFE-HSZRJFAPSA-N 425.548 4.063 0 50 IIAA C[C@H](NC(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1)c1ccncn1 14978979 LCZODDUEERLERA-FQEVSTJZSA-N 430.552 4.054 0 50 IIAA CCOC(=O)[C@]12C(=O)Oc3ccc(Br)cc3[C@@H]1[C@@]2(C)C(=O)c1ccc(C)cc1 100143911 BFZUDWWDMZJZKM-WTNAPCKOSA-N 443.293 4.212 0 50 IIAA COc1ccc(N2C(=O)C[C@@H](N(CCc3cccs3)C(=O)Nc3ccccc3)C2=O)cc1 101155738 BTPGMIPDVXQJJH-OAQYLSRUSA-N 449.532 4.165 0 50 IIAA O=C(Cc1ccccc1Br)N[C@H]1CCCN(c2cc(-c3ccccc3)n[nH]2)C1 169753307 ZYHBYRJPUXCHMM-SFHVURJKSA-N 439.357 4.167 0 50 IIAA COc1cc(OC)c2cc(C(=O)N3C[C@H](c4ccccc4Cl)OC[C@H]3C)[nH]c2c1OC 170625002 WLSXCONGHQYKJL-ZUOKHONESA-N 444.915 4.449 0 50 IIAA CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCC(C)(C)C(F)(F)F)cc2)cc1 225767241 PNSLHLDWMZUWGO-UHFFFAOYSA-N 444.475 4.204 0 50 IIAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@H](c3cnn4cccnc34)C2=C1O 409414103 OAQMXWJSHVSKJO-FQEVSTJZSA-N 426.480 4.115 0 50 IIAA Cc1ccn(-c2ccccc2NC(=O)[C@H]2CC(=O)Nc3ccc(Br)cc32)n1 486330662 VJABKBAPQNTDDV-HNNXBMFYSA-N 425.286 4.008 0 50 IIAA COc1ccc(-c2cc(C(=O)NC[C@@H](c3cccs3)N3CCCCC3)no2)cc1OC 1775974987 AMKUUDFYZCKTCB-SFHVURJKSA-N 441.553 4.377 0 50 IIAA CCS(=O)(=O)c1cccnc1C(=O)Nc1nc(C2CC2)c(Cc2ccccc2F)s1 1875355028 XSOWHIDPKITLQL-UHFFFAOYSA-N 445.541 4.191 0 50 IIAA O=C(N[C@@H]1CC[C@H](NC(=O)[C@H]2C[C@@H]2Cc2ccccc2)C1)c1sccc1Br 2325829367 HXAGXDMWKFECKJ-NXOAAHMSSA-N 447.398 4.157 0 50 IIAA CCOc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 1206206 GODBOYYNFLTIJG-UHFFFAOYSA-N 442.512 4.367 0 50 IIAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cccnc4)c3N2)cc1OC 9411166 JWRGWIDJVMEGML-QAPCUYQASA-N 447.417 4.208 0 50 IIAA O=C(NCc1ccccn1)c1cccc(OC2CCN(C(=O)CC3=CCCCC3)CC2)c1 11665117 DPTKJKKNEMHUQW-UHFFFAOYSA-N 433.552 4.272 0 50 IIAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)CCc3nc4ccccc4[nH]3)C2)c(C)c1 12307352 NIMGQFRZWCOACX-IBGZPJMESA-N 448.567 4.470 0 50 IIAA COc1cccc(CCn2cnc3sc4c(c3c2=O)CC[C@@H](NC2CCCCC2)C4)c1 12333268 RFMZAJIGORXHPZ-LJQANCHMSA-N 437.609 4.489 0 50 IIAA COCCN(Cc1ccc(-n2cccn2)cc1)C[C@H]1CCCN(C2Cc3ccccc3C2)C1 12750760 IYDNYOXCODPNGG-XMMPIXPASA-N 444.623 4.200 0 50 IIAA CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2sc3c(c2C(=O)NC2CCCC2)CCC3)C1 17097123 BCBBDAMMUJMBBE-DLBZAZTESA-N 430.570 4.295 0 50 IIAA COc1ccccc1Cn1cnc2sc3c(c2c1=O)CC[C@@H](NCCc1ccccc1)C3 20272108 LPWFGZIHUQZZAU-HXUWFJFHSA-N 445.588 4.205 0 50 IIAA C[C@@H]1CN(Cc2ccccc2)CCN1C(=O)Nc1ccc(C(=O)N2CCCC[C@H]2C)cc1 252671671 NXYNKVNHFOSILY-NHCUHLMSSA-N 434.584 4.439 0 50 IIAA CC(C)c1nn(C)c2sc(C(=O)N[C@@H](C)c3cc(F)ccc3N3CCN(C)CC3)cc12 463636610 BPNRIXCDXGMNIP-HNNXBMFYSA-N 443.592 4.140 0 50 IIAA Cc1ccc(-n2nc(-c3cc[nH]n3)nc2CC2CC3(C2)CN(C(=O)OC(C)(C)C)C3)cc1C 1875349073 LQLRSWQCYBJKDK-UHFFFAOYSA-N 448.571 4.464 0 50 IIAA C[C@H](OC(=O)[C@@H]1CC(=O)N([C@H](C)c2ccccc2)C1)c1nc2cc(Cl)ccc2n1C 2325745093 DQZOFBWKJWQGIO-HLLBOEOZSA-N 425.916 4.441 0 50 IIAA CSc1cccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1 714214 LNTAJDUHGUWXDO-UHFFFAOYSA-N 444.553 4.377 0 50 IIAA O=C(c1cc2cc(Br)cc(Br)c2oc1=O)N1CCCCCC1 755711 NURMBLMPSIMYFC-UHFFFAOYSA-N 429.108 4.334 0 50 IIAA CCOC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(O[C@H](C)CC)c(OC)c2)C1=O 979824 PEGIRFMXKVZJSR-BTAWCLGRSA-N 427.906 4.125 0 50 IIAA CC[C@H](C(=O)c1ccccc1)[C@H]1c2cc(Br)ccc2OC(=O)[C@H]1C(=O)OC 1135191 LBDNUGYUWMXUKV-JCGIZDLHSA-N 431.282 4.150 0 50 IIAA CCOc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3cccc(OCC)c3)n2C)cc1 1160227 MCCICACOCLDEFQ-HNNXBMFYSA-N 426.542 4.399 0 50 IIAA CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 4417375 USEOXMRMPRBGDU-JSGCOSHPSA-N 446.381 4.474 0 50 IIAA CCCCCCn1c(SCc2cccc3ccccc23)nc2c1c(=O)n(C)c(=O)n2C 5356216 HVHRQDQWMGSTJW-UHFFFAOYSA-N 436.581 4.460 0 50 IIAA Cc1cnc(C)c(-c2ccc(F)c3c2O[C@@H](CNC(=O)c2cc4ccccc4n2C)C3)n1 11782319 VYIFXVXZWQHNMY-QGZVFWFLSA-N 430.483 4.125 0 50 IIAA CSc1ccc(C[C@]2(CCC(=O)NCCc3c[nH]c4ccccc34)CCC(=O)N2)cc1 11976334 WESROKSBXHEEAJ-VWLOTQADSA-N 435.593 4.220 0 50 IIAA COc1ccc(C(=O)[C@@H]2CCCN(C(=O)c3cccc(-n4nc(C)cc4C)c3)C2)cc1OC 12058185 GVZJDBQGNJOMGX-OAQYLSRUSA-N 447.535 4.241 0 50 IIAA COc1ccc(CNCCc2ccccc2)cc1OC[C@@H](O)CN1CCCCCCC1 12076664 FCCTYAQHGSLIAT-DEOSSOPVSA-N 426.601 4.033 0 50 IIAA Cc1ccccc1CN1C[C@@H]2C[C@@H](c3cn[nH]c3-c3ccc(F)cc3)N3CCC[C@@]23C1=O 12314183 RMFCVBYMXICUJN-CHZKFRDHSA-N 430.527 4.462 0 50 IIAA O=C(CC[C@@H]1CCCN(C(=O)CSc2ccccc2)C1)NCc1ccc(F)c(F)c1 15064929 AESQLKZRLCPMRP-KRWDZBQOSA-N 432.536 4.392 0 50 IIAA CCC(=O)Nc1cc(-c2ccc(=O)n(CC(=O)Nc3c(C)cccc3Cl)n2)ccc1C 16651481 XVYSWUKADLUOMD-UHFFFAOYSA-N 438.915 4.168 0 50 IIAA Clc1ccc([C@@H]2Cn3nnc(-c4noc(Cc5ccccc5Cl)n4)c3CO2)cc1 169769243 XEOAZTVYELWLOJ-KRWDZBQOSA-N 428.279 4.497 0 50 IIAA CC(C)C[C@H](C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 242048134 VTCSVXFOFPNEFY-GUDVDZBRSA-N 438.524 4.033 0 50 IIAA COc1ccc([C@@H](CC(=O)Nc2ccc(Cl)cc2)c2c(O)cc(C)oc2=O)cc1O 253471577 VKIWKGGJGFCFJS-MRXNPFEDSA-N 429.856 4.182 0 50 IIAA CCOc1ccc([C@@H]2Cn3nc(-c4nc(-c5ccc(OC)cc5OC)no4)cc3CO2)cc1 263619124 WZYRPLLCJYIJDP-QFIPXVFZSA-N 448.479 4.288 0 50 IIAA COc1ccc(/C=C/C(=O)N2CCC(=O)N(Cc3ccc4ccccc4c3)CC2)cc1OC 299783749 WUOMJRWSLOISIT-FMIVXFBMSA-N 444.531 4.131 0 50 IIAA O=C(NCCn1c2ccccc2c2ccccc21)N[C@@H](CO)Cc1c[nH]c2ccccc12 1875333876 OLRHDNUEHVCQMS-LJQANCHMSA-N 426.520 4.179 0 50 IIAA O=C(N[C@@H](Cc1ccccc1)C(=O)NCCc1cc(Cl)ccc1Cl)c1ccco1 2325731827 FSKFMUVCMSVQGY-IBGZPJMESA-N 431.319 4.286 0 50 IIAA O=C(c1cc2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)n2n1)N1CCOCC1 1217187 QIEXKPZOVALGBF-UHFFFAOYSA-N 445.228 4.194 0 50 IIAA C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1 2855881 FXHJPNNNTWYDCZ-HNNXBMFYSA-N 430.913 4.438 0 50 IIAA O=C(OC12CC3CC(CC(C3)C1)C2)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 4583756 BTXMZTWROTVEOU-OZZUTDSSSA-N 429.516 4.406 0 50 IIAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(C)cc3)cc2)cc1 6296230 YAGDQQYYBBNHHU-KRWDZBQOSA-N 440.521 4.210 0 50 IIAA CSCCCNC(=O)c1cc(NC(=O)C(C)C)cc2nc(C)n(Cc3ccccc3)c12 11785223 QFIQNASGZUCOJQ-UHFFFAOYSA-N 438.597 4.470 0 50 IIAA COC(=O)c1ccccc1-c1cc(C)cc2c1O[C@@H](CNC(=O)CSc1ccncc1)C2 11909338 HCAHCZMZSSHNRC-GOSISDBHSA-N 448.544 4.056 0 50 IIAA C[C@@H](CN1CCC2(CC1)C[C@@H]2C(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1 12203280 HIFKRXUOZDUXHG-JYFHCDHNSA-N 431.624 4.237 0 50 IIAA O=C(NC1CCCC1)c1ccc(N2CCC(NCCCn3ncc4ccccc43)CC2)cc1 12243701 YODNQSRRSGQCEN-UHFFFAOYSA-N 445.611 4.357 0 50 IIAA COc1cc(CN(C)Cc2ccccc2)ccc1OC[C@H](O)CN1CCCCCCC1 12457806 OEBJTPQEBVEBPR-XMMPIXPASA-N 426.601 4.333 0 50 IIAA CCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN(Cc1ccncc1)CC2 14748166 NEGUSOMXGQAJEB-UHFFFAOYSA-N 428.536 4.054 0 50 IIAA COc1ccc(CCCc2nnc(SCC(=O)Nc3ccccc3F)n2C)c(C)c1 16425508 OISLAPHBUZLOMU-UHFFFAOYSA-N 428.533 4.177 0 50 IIAA COc1cc(Br)c(CN2CCN(C/C=C/c3ccccc3)CC2)cc1OC 23280651 GMSWLKMEGUYITD-RMKNXTFCSA-N 431.374 4.297 0 50 IIAA Cc1ccc(NC(=O)N2CCN(c3cc(C)nc(N4CCCCC4)n3)CC2)c(Cl)c1 65362089 KNIUFDATOOPDOW-UHFFFAOYSA-N 428.968 4.091 0 50 IIAA COCC1(C(=O)NCCc2c(Cl)cccc2Cl)CCN(C(=O)OC(C)(C)C)CC1 225417154 VXSUBMAWOZACCU-UHFFFAOYSA-N 445.387 4.316 0 50 IIAA COC(=O)c1cc(NC(=O)c2cnc(-c3ccccn3)s2)cc(Br)c1F 225459973 YMIVDGIZQNMQFJ-UHFFFAOYSA-N 436.262 4.146 0 50 IIAA O=C(CN1CCCCCCC1)Nc1ccc(NC(=O)c2cccc(Cn3ccnc3)c2)cc1 727325386 ZVRIXJRAQGEFBV-UHFFFAOYSA-N 445.567 4.388 0 50 IIAA Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)N1CCN(C(=O)c2ccc[nH]2)CC1 952981481 WWSZPLORXHWFEO-UHFFFAOYSA-N 443.503 4.247 0 50 IIAA O=C(Nc1cccc(COCC(F)(F)F)c1)N[C@@H]1CC(=O)N([C@@H]2C[C@H]2c2ccccc2)C1 1875264554 RWYXWEOAZWVIIA-HSALFYBXSA-N 447.457 4.044 0 50 IIAA CC1(C)COc2c(S(=O)(=O)NC3(Cc4ccc(Cl)cc4Cl)CCC3)cnn2C1 2325820128 ACGYAZWNHXOSEZ-UHFFFAOYSA-N 444.384 4.052 0 50 IIAA COC(=O)c1ccc(NC(=O)CSc2nnc3c4ccccc4n(C(C)C)c3n2)cc1 1080525 ATEUHXLEZSEITB-UHFFFAOYSA-N 435.509 4.078 0 50 IIAA C[C@H](Oc1ccc(I)cc1)C(=O)NCc1ccc(-n2cccc2)cc1 1426629 AGYXBWRGQVCVRH-HNNXBMFYSA-N 446.288 4.166 0 50 IIAA CCN(CC)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1 2990565 HYJUYSLGZKDODN-UHFFFAOYSA-N 448.894 4.423 0 50 IIAA O=C1NC(=O)[C@@](CCc2ccccc2)(C2CCN(Cc3cccc(-c4ccco4)c3)CC2)N1 12036577 VGAPDDGGYMHLSZ-HHHXNRCGSA-N 443.547 4.370 0 50 IIAA O=C(NCc1cccnc1)c1ccc(N2CCC(NCc3cc4ccccc4[nH]3)CC2)cc1 12152704 HVYQBFORINSKDU-UHFFFAOYSA-N 439.563 4.252 0 50 IIAA COc1cccc(CCn2cnc3sc4c(c3c2=O)CC[C@H](NC2CCCCC2)C4)c1 12333265 RFMZAJIGORXHPZ-IBGZPJMESA-N 437.609 4.489 0 50 IIAA COC(=O)c1cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(Br)c1 76818148 ZXXWHLITCFFHLA-UHFFFAOYSA-N 431.283 4.307 0 50 IIAA in-vitro CCc1c(C(=O)NC[C@@H]2C[C@H]3C=C[C@H]2C32CC2)c(=O)cc(C)n1Cc1ccc(OC)cc1 104313859 WHGSGIHROAZTTA-TUNNFDKTSA-N 432.564 4.108 0 50 IIAA CC1(C)[C@@H]2OCC[C@@H]2[C@H]1OC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 230215651 UJHQVTDISVFIBZ-NUEKZKHPSA-N 432.870 4.327 0 50 IIAA COc1cc(C(=O)Nc2cccc(-c3nc4ccccc4c(=O)o3)c2)cc(OC)c1OC 839420 ZXVCSSVGDRFHFP-UHFFFAOYSA-N 432.432 4.133 0 50 IIAA COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(-c2nc3ccccc3o2)c(O)c1 1076411 UTNVTEFWLBDWAP-UHFFFAOYSA-N 449.488 4.344 0 50 IIAA Cc1c(N(C(=O)c2ccc(Br)cc2)C(C)C)c(=O)n(-c2ccccc2)n1C 1215324 LEEQMCFHCIOUEB-UHFFFAOYSA-N 428.330 4.302 0 50 IIAA COc1ccc(OC)c([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2cc(Cl)ccc2C)c1 1217204 XUEVWUBLCJGSLI-IBGZPJMESA-N 431.945 4.097 0 50 IIAA COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCc2c(C)[nH]c3ccccc23)cc1 3626741 NXFICBFQXYEHSU-JLPGSUDCSA-N 443.503 4.208 0 50 IIAA biogenic,in-vitro CCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(OC)c1)N(C(C)=O)c1ccccc1-2 3640702 GGYRFXQSLSNJAJ-NRFANRHFSA-N 438.509 4.112 0 50 IIAA Cc1ccc(-c2ccc(=O)n([C@H](C)C(=O)Nc3ccccc3F)n2)cc1NC(=O)C(C)C 16626732 NTLWGWXCJBBWDV-MRXNPFEDSA-N 436.487 4.152 0 50 IIAA COc1ccc(C2(C(=O)NC[C@H](O)c3ccc(-c4ccccc4)cc3)CCOCC2)cc1 768562957 YBMPORUVOIFRSC-VWLOTQADSA-N 431.532 4.260 0 50 IIAA COc1cc(OC)cc([C@H](NC(=O)N2CCCc3cc(F)cc(C)c32)c2nccn2C)c1 1875264291 MTRWIUKOIDFXPV-NRFANRHFSA-N 438.503 4.137 0 50 IIAA CCOc1ccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 642157 XWVOZCMYLIFEIV-UHFFFAOYSA-N 442.512 4.054 0 50 IIAA Cc1nn(C)c(C(=O)Nc2c(F)cc(Br)cc2Br)c1Cl 680010 RIMOJJIVOUJNJT-UHFFFAOYSA-N 425.483 4.298 0 50 IIAA CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2cc(OC)cc3cccnc23)cc1 1088370 GRPFMFUSWIZEFU-UHFFFAOYSA-N 441.553 4.306 0 50 IIAA COc1ccc(OC)c(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2c(OC)ccc3ccccc23)c1 1157018 LVCNXEGERPCDBF-QHCPKHFHSA-N 447.491 4.132 0 50 IIAA CCOc1ccccc1-c1cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2n1 2763773 SQVAKYMNOMNWIK-UHFFFAOYSA-N 447.516 4.200 0 50 IIAA COc1cc(C(=O)N[C@@H](C)c2nccs2)ccc1OC1CCN(C2CCCC2)CC1 11843324 XAIUKJPEOYPXHD-INIZCTEOSA-N 429.586 4.429 0 50 IIAA C[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)c2C(=O)NCc2ccco2)C1 19636265 OCUXDLNCESLBAS-BMFZPTHFSA-N 442.537 4.001 0 50 IIAA CC(C)NC[C@@H](O)C[C@]1(c2ccccc2)C(=O)N(c2ccccc2)N=C1c1ccccc1 96028166 IIVNNPIJYWKFSK-RPLLCQBOSA-N 427.548 4.125 0 50 IIAA COc1ccc(-c2cc(N3CCC[C@H](NC(=O)c4nccc5ccccc45)C3)[nH]n2)cc1 169753680 ALVXYUXGDZFFPB-IBGZPJMESA-N 427.508 4.032 0 50 IIAA Cc1nc([C@H]2CN([C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)c3ccccc3)CCO2)no1 222187531 GFKZSJRLFVFAOW-RTBURBONSA-N 447.322 4.438 0 50 IIAA Cc1ccc(Cl)cc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 239235620 WIPIRCTZLBMGKF-ZBWQPJPKSA-N 434.923 4.005 0 50 IIAA C[C@H](NC(=O)c1n[nH]c(C2CC2)c1Br)c1noc(-c2ccc(Cl)cc2)n1 430752221 BAUQHKMEQXOMJK-QMMMGPOBSA-N 436.697 4.244 0 50 IIAA O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CCCN4c5ccccc5C[C@H]4C3)ccc21 810826204 WQSQAHUHADUTLO-JYFHCDHNSA-N 438.527 4.418 0 50 IIAA COc1ccc(-c2cc(C(=O)NC[C@H](c3cccs3)N3CCCCC3)no2)cc1OC 1775974986 AMKUUDFYZCKTCB-GOSISDBHSA-N 441.553 4.377 0 50 IIAA Cn1cc([C@H]2CCN(C(=O)CCNC(=O)NC34CC5CC(CC(C5)C3)C4)C2)c2ccccc21 1875261432 CZGXBQCBXNNNEW-RRKYIATISA-N 448.611 4.152 0 50 IIAA Cc1ccc(-c2nc(-c3ccc(N(C)C)nc3)nn2Cc2ccc3ccccc3n2)c(O)n1 1875348051 GVMJYPQHAKIRLN-UHFFFAOYSA-N 437.507 4.079 0 50 IIAA CCc1sc(C(=O)N2CCC3(CC(NC(=O)c4nc(Cl)ccc4F)C3)C2)cc1C 1875383035 CZYDIIVGCUBRKY-UHFFFAOYSA-N 435.952 4.231 0 50 IIAA Cn1nc(-c2nnc(C(C)(C)Oc3ccc(C(F)(F)F)cc3)o2)c2ccccc2c1=O 2325901777 XMQHQZPRSVYWGO-UHFFFAOYSA-N 430.386 4.316 0 50 IIAA O=C(Nc1ccc2c(c1)OCO2)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1 974384 RDFPAPUWYWKHCD-UHFFFAOYSA-N 432.770 4.258 0 50 IIAA Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2ccco2)cc1 1057995 NMDHSEKOYMZZML-UHFFFAOYSA-N 434.477 4.295 0 50 IIAA CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccccc3)[C@@H](c3ccccc3)C2)cc1 1077235 VWZIRVVROBKDIG-HSZRJFAPSA-N 433.533 4.440 0 50 IIAA C[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1 1085857 AWOILOWDMAVSEW-LBPRGKRZSA-N 428.888 4.434 0 50 IIAA COc1ccccc1N1CCN(C2CCN(Cc3ccccc3Br)CC2)CC1 2734438 DYFHRZGDOMDCCZ-UHFFFAOYSA-N 444.417 4.244 0 50 IIAA C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O 3775162 IAIDUHCBNLFXEF-MNEFBYGVSA-N 429.563 4.043 0 50 IIAA in-man COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2CCc2cccs2)cc1 8682825 JZOFFLLTCAGOLH-OAQYLSRUSA-N 449.532 4.165 0 50 IIAA COc1cccc(CNC(=O)CC[C@H]2CCCN(C(=O)c3ccc4cccc(F)c4n3)C2)c1 11878890 LQEWBYDYFLIGPT-GOSISDBHSA-N 449.526 4.331 0 50 IIAA COc1ccc(CN2CCN(C(=O)C3(c4ccc(Cl)cc4)CCC3)CCC2=O)cc1 12513566 GTWWLOJJTQZLHF-UHFFFAOYSA-N 426.944 4.031 0 50 IIAA CCN(CC)C(=O)[C@@H]1CCCN(Cc2nc(-c3ccc(OC)c(C)c3OC)oc2C)C1 12587381 SDSURDCXCJAGMA-GOSISDBHSA-N 429.561 4.056 0 50 IIAA O=c1c2c3c(sc2ncn1CCCc1ccncc1)C[C@@H](NCc1ccccc1)CC3 19939844 YEULQQXNDGCAMW-FQEVSTJZSA-N 430.577 4.133 0 50 IIAA Cc1nc(-c2cccc(NC(=O)NCc3ccccc3CN3CCC[C@@H]3CO)c2)oc1C 170609696 QMNJGDLIGQNFSY-HSZRJFAPSA-N 434.540 4.237 0 50 IIAA CCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(c2ccc(C)c(Cl)c2)CC1 170623980 VLKFXTBDRYNYII-UHFFFAOYSA-N 429.369 4.211 0 50 IIAA CSCC[C@@H](NC(=O)[C@@H](C(C)C)N1Cc2ccccc2C1=O)c1nc2ccccc2[nH]1 252523285 CGPPVHQYHADQBL-NHCUHLMSSA-N 436.581 4.154 0 50 IIAA CCc1nc(NC(=O)CNC2(c3cccc(OC(F)(F)F)c3)CCOCC2)sc1C 447319770 ZTCHECCHPDFZDX-UHFFFAOYSA-N 443.491 4.147 0 50 IIAA O=C(c1cc2ccccc2c(=O)s1)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1 828147261 DDTSWUMOPIIERL-UHFFFAOYSA-N 433.451 4.404 0 50 IIAA COc1cc(C(=O)O)ccc1OCCNC(=O)OCC1c2ccccc2-c2ccccc21 1857781078 JJOXTLZVJDHHON-UHFFFAOYSA-N 433.460 4.311 0 50 IIAA CN(C(=O)[C@H]1CCCN(C(=O)c2ccc3n[nH]cc3c2)C1)[C@@H](c1ccc(F)cc1)C1CC1 1875259939 ATWLGLGRPVNOPU-WMZHIEFXSA-N 434.515 4.164 0 50 IIAA CSc1ccc2c(c1)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)CCO2 2325875883 DQHGXTKSDSATTH-XZOQPEGZSA-N 446.572 4.390 0 50 IIAA CCOc1ccc(N(CC(=O)Nc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 682008 CEWLCHAKELDUJY-UHFFFAOYSA-N 442.512 4.367 0 50 IIAA CC[C@@H](C)NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Br 707241 MSIKHESDQJPTLF-MRVPVSSYSA-N 431.212 4.299 0 50 IIAA O=C(c1cc2cc(Br)ccc2oc1=O)N1CCN(c2cccc(Cl)c2)CC1 719808 MZGRJKSOKJYOLJ-UHFFFAOYSA-N 447.716 4.171 0 50 IIAA O=C(NCCc1ccccc1)c1ccccc1NS(=O)(=O)Cc1ccccc1Cl 1124219 ZLLUXIWRTVGIFA-UHFFFAOYSA-N 428.941 4.254 0 50 IIAA COc1ccccc1NC(=O)CSc1nc(N)c2c3c(sc2n1)CO[C@@H](C(C)C)C3 2365280 CYKQXRNQQDEQSZ-OAHLLOKOSA-N 444.582 4.110 0 50 IIAA O=C(CCOc1ccccc1)Nc1ccnn1C1CCN(C(=O)CC2=CCCCC2)CC1 11774151 XTUWNWRXCKNIIT-UHFFFAOYSA-N 436.556 4.345 0 50 IIAA COc1ccc(OCc2ccc(C)cc2)c(/C=c2\sc3nc4ccccc4n3c2=O)c1 16225231 XRDPYBDCXXYZNE-UCQKPKSFSA-N 428.513 4.353 0 50 IIAA Cc1cccc(NC2CCN(C(=O)c3cc(=O)c4cc(Br)ccc4[nH]3)CC2)c1 170638090 IUWJHIJLLQFKSS-UHFFFAOYSA-N 440.341 4.316 0 50 IIAA O=C(Nc1nc(CCNC(=O)[C@@H]2C[C@H]2c2ccccc2)cs1)[C@@H]1C[C@@H]1c1ccccc1 225629337 RUSBALDBXGUUSG-DXBBTUNJSA-N 431.561 4.348 0 50 IIAA COc1ccc([C@H](CC(=O)NCCc2ccccn2)c2ccc3cccnc3c2O)cc1 1776111505 CADZHANZZXTAEB-QHCPKHFHSA-N 427.504 4.225 0 50 IIAA Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3c(c2)OCCO3)cc1 1059154 JRDCGRSVUNUHIX-UHFFFAOYSA-N 448.504 4.254 0 50 IIAA O=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1ccccc1 1161188 KJQTWHXDZNGJHB-HSZRJFAPSA-N 436.305 4.457 0 50 IIAA CC(C)(C)OC(=O)C[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 2386820 XXXSUGLINJXRGT-OAHLLOKOSA-N 425.481 4.100 0 50 IIAA Cc1ccc(Cn2nc(C)c(-n3c(S)nnc3[C@@H](C)n3cc(Cl)cn3)c2C)cc1 2731472 JSAZLYCDHXKMKH-OAHLLOKOSA-N 427.965 4.185 0 50 IIAA Cc1cc(C)cc(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)o2)c1 8594754 MPEXHFJQGDIULH-UHFFFAOYSA-N 448.907 4.140 0 50 IIAA CCN(CC)C(=O)c1cnn2c1N[C@@H](c1ccc(OC)c(OC)c1)C[C@H]2C(F)(F)F 9435581 MIUFQIUOOJDZJW-PBHICJAKSA-N 426.439 4.043 0 50 IIAA O=C(Nc1ccnn1C1CCN(Cc2c[nH]c3ccccc23)CC1)c1ccc2c(c1)OCO2 12049202 SHOGAGPOEGQJMG-UHFFFAOYSA-N 443.507 4.183 0 50 IIAA COc1ccc(OC)c2nc(N3CCOCC3)c(CNCc3ccccc3Cl)cc12 12148886 KVWOENDOOPJJJY-UHFFFAOYSA-N 427.932 4.032 0 50 IIAA O=C(CCC1CCN(C(=O)[C@@H]2CC23CCCCC3)CC1)N1CCN(c2ccccc2)CC1 12320865 ILVADQOUOWXBBO-DEOSSOPVSA-N 437.628 4.324 0 50 IIAA CCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2cc(OC)ccc2OC)C1 12712875 WUEVRZMKQGEKGY-XMMPIXPASA-N 447.478 4.010 0 50 IIAA CCCCN1C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc(Cl)cc4C=C[C@H]3[C@@H]2C1=O 245255474 IOTZCKSJUFVLPC-CMOCDZPBSA-N 434.923 4.208 0 50 IIAA O=C(c1ccc(-c2noc(C(F)(F)F)n2)cc1)N1CCC(c2ncc3n2CCCC3)CC1 469122896 UMFVATITFRMRON-UHFFFAOYSA-N 445.445 4.308 0 50 IIAA CCOC(=O)N1CCC[C@H]([C@@H](C)NC(=O)NCc2ccnc(Oc3ccccc3F)c2)C1 787317276 CNFMJLZHIBMUIM-AEFFLSMTSA-N 444.507 4.069 0 50 IIAA CCOc1ccc2oc(-c3ccccc3)c(C(=O)N(CC(=O)O)Cc3[nH]cnc3C)c2c1 1772700469 FDRWQPYUXGDVRH-UHFFFAOYSA-N 433.464 4.257 0 50 IIAA Cc1ccccc1-n1c(S[C@H](C(=O)O)c2cccc(C(=O)O)c2)nnc1-c1cccnc1 1776004805 YAEJOMGIOJBTLK-IBGZPJMESA-N 446.488 4.254 0 50 IIAA COc1cccc(-n2c(SCCOCC3CC3)nc3sc4c(c3c2=O)CCC4)c1 1875315003 DQQWNPHQSCGYHN-UHFFFAOYSA-N 428.579 4.463 0 50 IIAA C[C@@H](NC(=O)Cc1ccc(CNc2nccs2)s1)[C@@H](O)c1c(F)cccc1Cl 2325860288 BIWCXYMCLCMFNK-ADLMAVQZSA-N 439.965 4.390 0 50 IIAA Cc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 790783 VABLAQXSRAGZNU-HNNXBMFYSA-N 445.928 4.250 0 50 IIAA O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21)c1ccncc1 1068528 QPORNLCHUMZVFI-QFIPXVFZSA-N 427.287 4.396 0 50 IIAA O=C(Nc1ccccc1)c1cc(S(=O)(=O)N2CCC(=O)[C@H]3CCCC[C@H]32)ccc1Cl 1083584 ROOGAUYECSHAAP-FXAWDEMLSA-N 446.956 4.115 0 50 IIAA Cc1nc2ccc(I)cc2c(=O)n1-c1ccccc1C(F)(F)F 1126745 RPODTASHYXEMDS-UHFFFAOYSA-N 430.167 4.318 0 50 IIAA COc1cccc(NC(=S)NCC(C)(C)CNC(=S)Nc2cccc(OC)c2)c1 2876088 UYHSQVURRGHBLE-UHFFFAOYSA-N 432.615 4.003 0 50 IIAA COCCN(Cc1ccc(OC)c(OC)c1)C[C@H]1CCCN(C2Cc3ccccc3C2)C1 11818839 FRMNMIDBGBERQY-JOCHJYFZSA-N 438.612 4.032 0 50 IIAA COc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3csc(C(C)=O)c3)C2)c(OC)c1 11878388 FBIXUFFHGSQSBH-GOSISDBHSA-N 444.597 4.277 0 50 IIAA C[C@H](CNC(=O)Cc1cccs1)Oc1ccc(CN2CCN(c3ccccc3)CC2)cc1 12247920 XVOKTLZAIQJWDT-OAQYLSRUSA-N 449.620 4.197 0 50 IIAA Cc1ccc(C)c(NC(=O)Cn2c(=O)cc(C(=O)NCc3ccccc3)c3ccccc32)c1 12447282 RWFRMMLTTTXIFX-UHFFFAOYSA-N 439.515 4.187 0 50 IIAA biogenic,in-vitro O=C(Cc1ccc(N2CCC(NCCc3ccco3)CC2)cc1)NCCc1cccc(F)c1 15006962 BHFFMQNDLZZHLM-UHFFFAOYSA-N 449.570 4.121 0 50 IIAA CCOC(=O)[C@@H]1C(=O)C[C@](O)(c2cccc(Br)c2)C[C@@H]1C=C(Cl)Cl 15635983 CNCGTYXOBKCLEY-QXKQMHMISA-N 436.129 4.114 0 50 IIAA Cc1ccc(SCCNC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)cc1 16310990 HCKRLHYJEZKKLS-UHFFFAOYSA-N 426.563 4.318 0 50 IIAA COc1ccc(CN[C@@H]2C[C@@H](C(=O)NC(C)C)N(Cc3ccc(Cl)cc3)C2)c(C)c1C 20998437 PMXMSZCYBXBVPT-PKTZIBPZSA-N 444.019 4.223 0 50 IIAA COc1ccc(CCN2CCC[C@H](CN(C)Cc3cc(OC)c(OC)c(OC)c3)C2)cc1 55168596 ZTOVWRXTPPDPFH-OAQYLSRUSA-N 442.600 4.108 0 50 IIAA CN(CC(=O)OC(C)(C)C)C1CCN(C(=O)C2c3ccccc3Oc3ccccc32)CC1 170613043 UFOOOFOLFMRVQS-UHFFFAOYSA-N 436.552 4.189 0 50 IIAA Cc1ccccc1C(=O)N1N=C(c2ccccc2NS(C)(=O)=O)C[C@H]1c1cccs1 225495542 WTGSBUACTYSRQR-FQEVSTJZSA-N 439.562 4.420 0 50 IIAA O=C1N[C@]2(Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)S/C1=C/c1cccnc1 229526062 YTXYVYAVOMNEFO-WVEXNBMASA-N 426.501 4.141 0 50 IIAA CCN(CC(=O)N1CCCCCC1)C(=O)c1cc(C)nc2cccc(Br)c12 239352349 ABVIDMWPSFOOJW-UHFFFAOYSA-N 432.362 4.170 0 50 IIAA CCN(Cc1ccc(Br)s1)CN1C(=O)NC2(C1=O)[C@H](C)CCC[C@H]2C 240551440 GTSUGHWFSYHYJX-CHWSQXEVSA-N 428.396 4.037 0 50 IIAA CCOC(=O)C1([C@@H](C)NCc2ccc3c(n2)CCCC3)CCN(C(=O)OC(C)(C)C)CC1 252482024 CWVRVKPSRANLMI-GOSISDBHSA-N 445.604 4.019 0 50 IIAA CN1C(=O)CC[C@H](C(=O)NCc2c(F)c(F)cc(F)c2F)[C@@H]1c1cccc(Cl)c1 2325738334 BVPNZJZGHJZGDF-BUXKBTBVSA-N 428.813 4.122 0 50 IIAA COc1ccc(OC)c(C(=O)C[C@]2(O)C(=O)N(C/C=C/c3ccccc3)c3ccccc32)c1 1059175 BVTBTEOQSKIQDO-HWOQGQEBSA-N 443.499 4.224 0 50 IIAA CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccc(Cl)c1 2446048 ISDUYOWRKDHKJC-UHFFFAOYSA-N 430.917 4.120 0 50 IIAA O=C(c1cn(CCCc2ccccc2)nn1)N1CCCC[C@H]1c1nc2cc(F)ccc2[nH]1 11663579 OPGMAAKXJDEGRI-QFIPXVFZSA-N 432.503 4.294 0 50 IIAA CCc1nnc(SCC(=O)N2CCC[C@H](C(=O)c3ccc4c5c(cccc35)CC4)C2)o1 11841075 RLBYNJFSMLKMJL-KRWDZBQOSA-N 435.549 4.097 0 50 IIAA COc1ccc(C(=O)N2CCC(n3nccc3NC(=O)c3cccc(F)c3)CC2)cc1C 11933441 XXMSGPPDXQGKRU-UHFFFAOYSA-N 436.487 4.069 0 50 IIAA COc1cc(CN(C)Cc2ncccc2C)ccc1OC[C@H](O)CN1CCCCCCC1 11937908 UXUYCUKVSFZECK-HSZRJFAPSA-N 441.616 4.036 0 50 IIAA Cn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCc1cccc(C(F)(F)F)c1)C2 14743553 KFVKACNZPZJUPP-GOSISDBHSA-N 434.506 4.102 0 50 IIAA O[C@H](COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)CN1CCN(c2ccccn2)CC1 15659154 HYRIWUUVLRNBPQ-SPHKWJJASA-N 447.623 4.111 0 50 IIAA CCC(=O)N1CCN(c2ccccc2NC(=O)c2cc(Cl)cc(Cl)c2OC)CC1 16285952 XMGRLLSLRRLLFN-UHFFFAOYSA-N 436.339 4.313 0 50 IIAA CCOCc1cc(CN2CCC[C@H](N3CCN(c4ccccc4F)CC3)C2)ccc1OC 19733174 CHSZDBVHLCYGMB-QHCPKHFHSA-N 441.591 4.157 0 50 IIAA Cc1ccc(C[C@@]2(CCC(=O)N3CCC[C@@H](c4nc5ccccc5[nH]4)C3)CCC(=O)N2)cc1 20542377 YQWZORYZAVJFGU-ZBLYBZFDSA-N 444.579 4.249 0 50 IIAA Cc1sc2[nH]c(CCC(=O)NC3(c4cccc(Br)c4)CC3)nc(=O)c2c1C 170636973 HPXCMBOQHZRGHL-UHFFFAOYSA-N 446.370 4.102 0 50 IIAA COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)[C@@H](C(C)C)N1Cc2ccccc2C1=O 334161920 KSSWRUXVLNZVCO-ISKFKSNPSA-N 431.536 4.351 0 50 IIAA Cc1cc(NC(=O)CCc2c(C)[nH]c(-c3ccncc3)nc2=O)cc(C)c1Br 427800695 HUUPXIKGTLCCCS-UHFFFAOYSA-N 441.329 4.091 0 50 IIAA O=C(NCc1cccc(O)n1)N1CCC[C@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1857531036 IKSGFIQGXZYWLT-JOCHJYFZSA-N 449.382 4.292 0 50 IIAA O=C(NCc1cccc(O)n1)N1CCC[C@@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1857531037 IKSGFIQGXZYWLT-QFIPXVFZSA-N 449.382 4.292 0 50 IIAA CCn1nccc1-c1cc(CNc2ccc(N(C)C3CCN(C)CC3)cc2)cc2c1OCO2 2325756260 OBHFWNIWEDOMFB-UHFFFAOYSA-N 447.583 4.441 0 50 IIAA C[C@H](C(=O)NC1(CNC(=O)c2cnn3ccccc23)CCC1)[C@H](C)c1ccc(Cl)cc1 2325827925 UPEQJJFUBZCMQE-IRXDYDNUSA-N 438.959 4.196 0 50 IIAA C[C@H](CN(C)[C@H](C)C(=O)Nc1ccc2c(c1)OCO2)Oc1ccc(Cl)c(Cl)c1 2325853051 BNPLSUARUAWXIQ-CHWSQXEVSA-N 425.312 4.448 0 50 IIAA O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)NCc1cccs1 667126 LPKIIFJQYRHCIR-UHFFFAOYSA-N 426.592 4.390 0 50 IIAA CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc(OC)c1OCc1ccccc1Cl 1114099 MFVJQXFDJCTTHT-IBGZPJMESA-N 430.888 4.119 0 50 IIAA CCOc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 1128045 NZMRBKUSSNJPIJ-UHFFFAOYSA-N 428.485 4.058 0 50 IIAA O=C(CCC(=O)OCC(=O)c1ccc(Br)cc1)Nc1cccc2cccnc12 1849570 HAFRIRVSDIUKEJ-UHFFFAOYSA-N 441.281 4.142 0 50 IIAA Cc1cccc(-c2cccc(NC(=O)[C@@H]3CCCN(C(=O)CCc4cnccn4)C3)c2)c1 11813759 REBYUCQVHDFYNX-JOCHJYFZSA-N 428.536 4.262 0 50 IIAA COc1ccc(-c2ccc(C(=O)N3CC[C@H]4[C@H](CCC(=O)N4Cc4cccnc4)C3)o2)cc1 12049132 FNDZKGKACDQHJU-IRLDBZIGSA-N 445.519 4.004 0 50 IIAA Cc1ccc(-c2cccc(C(=O)N3CCOc4ccc([C@](C)(O)CN(C)C)cc4C3)c2)o1 12055023 NCRSKQSEBLGLLC-AREMUKBSSA-N 434.536 4.059 0 50 IIAA Cc1ccccc1CN[C@@H]1CCc2c(sc3ncn(CCc4ccccn4)c(=O)c23)C1 14981206 JLAQNWVACZOEKH-HXUWFJFHSA-N 430.577 4.051 0 50 IIAA CC(=O)c1cccc(CN(CCN(C)C)C[C@H]2CCCN(Cc3ccccc3F)C2)c1 20542357 ZKKVCEALIMPOTL-QHCPKHFHSA-N 425.592 4.304 0 50 IIAA CCN(CC)[C@@H]1CCN(Cc2cn(Cc3ccccc3)nc2-c2ccc3c(c2)OCO3)C1 22919626 MXDLGZVZHNIDQF-HSZRJFAPSA-N 432.568 4.243 0 50 IIAA CSc1ccc(CN[C@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(CC(C)C)C2)cc1 32520334 OHRNTJJRDQPDQF-URXFXBBRSA-N 443.632 4.095 0 50 IIAA Cc1ccc(N2CCN(Cc3cnc(S(=O)(=O)C(C)C)n3CCC(C)C)[C@H](C)C2)cc1 39485194 DVGHSBOTHAZXGJ-OAQYLSRUSA-N 446.661 4.130 0 50 IIAA Cc1c(C)n(C[C@H]2CCCO2)c2ncnc(NC(=O)N3CC[C@H](Cc4ccccc4)C3)c12 225679378 NNTHKRCDSYYBQU-NHCUHLMSSA-N 433.556 4.324 0 50 IIAA C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N[C@H]3CCCc4ccccc43)c2)C1 239415198 TZGKMSQFCKBARW-IXFSTUDKSA-N 426.582 4.161 0 50 IIAA O=C(Cn1cc(C(=O)N[C@H]2C[C@H](c3cccc(C(F)(F)F)c3)C2)cn1)NC1CCCCC1 437470542 HSIGGVXRBSDKHK-UKIBZPOASA-N 448.489 4.027 0 50 IIAA O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)N[C@H]1CC[C@H](c2cccc(F)c2)C1 475517395 IXGWDHUQGGBNNC-UGKGYDQZSA-N 445.498 4.141 0 50 IIAA C[C@H](NC(=O)Cn1cnc2c(N)ncnc21)c1ccc(-c2ccc(C(F)(F)F)cc2)s1 482156826 MVJKIBHIYVSKGF-NSHDSACASA-N 446.458 4.033 0 50 IIAA Cc1ccc2nc(SCCC(=O)N3CCCN(Cc4ccncc4)CC3)cc(C)c2c1 1506423382 ICVLTONSMICAOJ-UHFFFAOYSA-N 434.609 4.463 0 50 IIAA NC(=O)COc1ccc(CNC(=O)c2cc(F)ccc2-c2cccc(C(F)(F)F)c2)cc1 1875256492 VPZCCOAHUXIMJR-UHFFFAOYSA-N 446.400 4.306 0 50 IIAA O=C(C[C@@H]1CCN(Cc2ccccc2)C1)NC[C@@](O)(c1ccc(Cl)cc1)C(F)(F)F 1875264168 JRWZGXDSNUMQSU-LAUBAEHRSA-N 440.893 4.118 0 50 IIAA Cc1cc(Br)c(F)c(-c2nc(Cn3cncn3)nn2[C@H](C)c2ccccc2)c1 1875346972 FZYHOKVUAKPXOM-CQSZACIVSA-N 441.308 4.404 0 50 IIAA Cc1cnc(F)cc1C(=O)NC[C@]1(c2ccccc2)C[C@@H](NC(=O)c2ccoc2Cl)C1 1875383330 OZXXWZUULRRSIB-PAVFIEEWSA-N 441.890 4.036 0 50 IIAA Cc1cc(C2CCN(C(=O)C(=O)Nc3cc(Cl)c(OC(F)F)c(Cl)c3)CC2)on1 2325819029 OAIZPBMGYYYRQQ-UHFFFAOYSA-N 448.253 4.236 0 50 IIAA O=C(Nc1ccc(Br)cc1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 637064 LELLDCYVIKCGGG-FQEVSTJZSA-N 449.304 4.295 0 50 IIAA CC[C@H](C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 676830 NVCFZDQTYGBGKS-SFHVURJKSA-N 430.570 4.392 0 50 IIAA COc1cc(-c2ccc(NC(=O)C(F)(F)F)c(OC)c2)ccc1NC(=O)C(F)(F)F 755522 PREGTZWJZDWYIG-UHFFFAOYSA-N 436.308 4.372 0 50 IIAA CC(=O)Oc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(OC(C)=O)cc3)cc2)cc1 819835 XKCUSBJSPCTSHM-UHFFFAOYSA-N 432.432 4.042 0 50 IIAA CC(C)c1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(Br)cc3)CC2=O)cc1 1155369 DYWKMNOJMPJPKR-QGZVFWFLSA-N 444.325 4.352 0 50 IIAA CCOC(=O)c1c(NC(=S)NC(=O)CSc2ccccc2)sc2c1CCCC2 2840360 AHJIWWKCHJBTOM-UHFFFAOYSA-N 434.608 4.409 0 50 IIAA O=C(CSc1nnc(NC(=O)CCc2ccccc2)s1)Nc1ccc(Cl)cc1 9013837 QLWSTAMLHJJPLT-UHFFFAOYSA-N 432.958 4.494 0 50 IIAA CC[C@H](C)CN1CCC(O)(c2ccc3oc(C(=O)N(C)Cc4cscn4)cc3c2)CC1 11967194 REZVHIJRVTYGSX-KRWDZBQOSA-N 441.597 4.491 0 50 IIAA COc1cc2nc(N(C)C)c(CNCCc3cccc(Cl)c3)cc2c(OC)c1OC 14993546 XKXARIUVWHAJBJ-UHFFFAOYSA-N 429.948 4.312 0 50 IIAA Cc1ccc(C[C@@]2(CCC(=O)N3CCC(OCc4ccccc4)CC3)CCC(=O)N2)cc1 14999567 BGPZDXOYAKMDDG-MHZLTWQESA-N 434.580 4.174 0 50 IIAA Cc1ccc(Nc2nc(C)cc(N3CCN(C(=O)Nc4ccc(F)cc4F)CC3)n2)cc1 67612499 AMPIUPPEAIODLY-UHFFFAOYSA-N 438.482 4.469 0 50 IIAA C[C@H](Sc1nnc(-c2cccs2)n1[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2)C(=O)N1CCNC1=O 251921347 AVBAIGAJXSPGDG-UVPYHEFZSA-N 445.614 4.036 0 50 IIAA COc1ccc([C@@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C(C)C)cc1O 263585372 HWSCDVBEMQCQRT-QFIPXVFZSA-N 431.492 4.137 0 50 IIAA biogenic COc1ccc(CNC(=O)C2CCN(c3nc(C)c4cc(C)c(C)cc4n3)CC2)c(OC)c1 299758638 LLKPPXLVOXYTJO-UHFFFAOYSA-N 448.567 4.105 0 50 IIAA COc1ccc(-c2noc(CCCC(=O)N3CCCC[C@H]3c3cccnc3)n2)cc1OC 390827252 FWJGVORBJNGJFZ-IBGZPJMESA-N 436.512 4.225 0 50 IIAA biogenic Cc1nc(C)c(C(=O)N2CCCCN3CCCC[C@@H]3CCc3cccc(c3)OCC2)o1 1857698594 ZIVSKGZNFNCFLN-JOCHJYFZSA-N 425.573 4.394 0 50 IIAA Cc1ccc(CC(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N2[C@H]3Cc2ccccc2)cc1F 2356134103 YFUKBFKREITNAS-NJRQHTIISA-N 434.555 4.147 0 50 IIAA CC(C)CNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Br 707239 XXGHOVICNJQPIV-UHFFFAOYSA-N 431.212 4.156 0 50 IIAA CC(=O)c1cccc(N2C(=O)c3ccc(C(=O)O[C@H](C)C(=O)c4ccccc4)cc3C2=O)c1 971916 VYKFKCDETFIAEX-MRXNPFEDSA-N 441.439 4.118 0 50 IIAA CC(C)(C)OC(=O)NCCC(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1 1808153 HUMXNRYZBWKJJV-UHFFFAOYSA-N 425.437 4.406 0 50 IIAA biogenic Cc1cccc(CN(CC(=O)N2CCC(C)CC2)S(=O)(=O)c2ccc(Cl)cc2)c1 2995026 QSERQJMZLOZYCM-UHFFFAOYSA-N 434.989 4.098 0 50 IIAA Cc1oc(-c2ccccc2NS(C)(=O)=O)nc1CN(C)CC1=CC[C@H]2C[C@@H]1C2(C)C 11790098 KUZOTAHKVPXBIZ-HKUYNNGSSA-N 429.586 4.446 0 50 IIAA COCC(=O)Nc1cc(C(=O)NCc2ccc(C)cc2)cc2nc(-c3ccccc3)n(C)c12 11913512 YIHMZPCQNWXLEA-UHFFFAOYSA-N 442.519 4.064 0 50 IIAA CCO[C@@H](c1ccccc1)c1ccc2c(c1)CN(C(=O)c1ccc(OC)nc1OC)CCO2 12051208 XOVKMTDSTCWTJN-DEOSSOPVSA-N 448.519 4.260 0 50 IIAA O=C(c1cc2ccccc2o1)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2ccncc2)C1 14535054 NQCSLSVSOQUNIS-JOCHJYFZSA-N 447.535 4.030 0 50 IIAA CSc1ccccc1C(=O)N1CCc2c(cnc(C)c2CNC(=O)c2cccs2)C1 14992375 ALBAMDGNLJQISI-UHFFFAOYSA-N 437.590 4.302 0 50 IIAA CCc1nnc(SCC(=O)N[C@@H]2CCCc3c2cnn3-c2ccc(C(C)(C)C)cc2)o1 15078992 LSPHWOPSYIWBIV-GOSISDBHSA-N 439.585 4.401 0 50 IIAA COC(=O)c1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c1C 16310648 YLDIAAGWXWOPDI-UHFFFAOYSA-N 438.505 4.143 0 50 IIAA CCOC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1CN[C@H](C)c1nccs1 19299824 CFYYFVVDOKJFTB-CQSZACIVSA-N 439.566 4.480 0 50 IIAA COc1ccccc1N1CCN(C(=O)c2ccc(-c3ccccc3C)nc2N(C)C)CC1 20601555 CVVDCYZNJZWPFT-UHFFFAOYSA-N 430.552 4.094 0 50 IIAA COc1ccc(CN2CCN(CCCCOc3ccc(C)cc3C)CC2)c(OC)c1OC 22942776 JKZFGXQQWQRICK-UHFFFAOYSA-N 442.600 4.306 0 50 IIAA CC[C@H](C)C(=O)N1CCC([C@@H](Cc2ccccc2F)N(C)Cc2cn(C)nc2C)CC1 23153546 QFQQAQUHTOLAFJ-MHECFPHRSA-N 428.596 4.195 0 50 IIAA CC(C)NC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccc(F)c(F)c1 52595899 QHEADXMUDOQCNX-YWZLYKJASA-N 430.524 4.101 0 50 IIAA COCCN(Cc1cccc(OC)c1OC)C[C@@H]1CCCN(C2Cc3ccccc3C2)C1 55072497 AHVKVBFKKKUFCB-NRFANRHFSA-N 438.612 4.032 0 50 IIAA O=C(COc1cccc(-c2nnc3n2CCCC3)c1)Nc1ccc(Br)cc1 169755568 ZZKPUZNRYZEUBN-UHFFFAOYSA-N 427.302 4.061 0 50 IIAA COC(=O)c1cn(C[C@H](c2ccccc2)c2c(C)[nH]c3ccccc23)cc2c(=O)[nH]nc1-2 263588244 QTTIBODKTBVUSA-GOSISDBHSA-N 426.476 4.085 0 50 IIAA COc1ccc(Cc2ncc3c(n2)CN(C(=O)c2ccc(N4CCCC4)c(Cl)c2)C3)cc1 952985804 HKNXURJTPLVITN-UHFFFAOYSA-N 448.954 4.486 0 50 IIAA CN(Cc1ccc2ncccc2c1)C(=O)C1(c2ccc(S(C)(=O)=O)cc2)CCCCC1 1506420886 BNLOBOXQVFCXRE-UHFFFAOYSA-N 436.577 4.499 0 50 IIAA C[C@@H](CC(=O)Nc1cccc(N2CCCC2)c1)NC(=O)Cn1c(C2CC2)nc2ccccc21 1875252748 ULCBXQKFGATKCR-SFHVURJKSA-N 445.567 4.047 0 50 IIAA O=C(CSc1nc2ccccc2c(=O)n1CCc1ccccc1)N1CCc2ccccc21 1125164 JYJJWRRDOKINQT-UHFFFAOYSA-N 441.556 4.321 0 50 IIAA O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)Nc1ccc(F)c(Cl)c1 2871824 ZWDBWMYKSFFRIM-UHFFFAOYSA-N 434.876 4.297 0 50 IIAA CCOC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(C)c2ccccc21 2967502 WUUMRXLAYWDUKN-MSRUFZRRSA-N 437.495 4.434 0 50 IIAA CN(C)C(=O)N[C@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl 3130762 ROLHJKDTIPXOFL-VIFPVBQESA-N 438.595 4.247 0 50 IIAA O=C(O)c1cc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)ccc1Cl 8443179 MNICPKYMSKCYEN-UJKMTWAASA-N 429.859 4.435 0 50 IIAA Cc1c2c(=O)n(-c3ccc(F)cc3)n(Cc3ccccc3)c2cc(=O)n1Cc1ccccc1 10493843 IBEKNFNDBLPMHM-UHFFFAOYSA-N 439.490 4.498 0 50 IIAA CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccccc2F)CC1 11909254 BDDSGTDHYMFSNP-VWLOTQADSA-N 434.559 4.155 0 50 IIAA CC(=O)Nc1ccc(CN2CCC[C@@H](CCC(=O)NCc3ccc(F)c(F)c3)C2)cc1 12201233 GWEWFMIBHNDXSU-SFHVURJKSA-N 429.511 4.232 0 50 IIAA COCc1ccc(C(=O)N2CCC[C@H](CCC(=O)Nc3cc(Cl)ccc3OC)C2)o1 12208596 XZKOZIPPGYXUEM-OAHLLOKOSA-N 434.920 4.359 0 50 IIAA COc1ccc(CNC(=O)CC[C@H]2CCCN(C(=O)CC3=CCCCC3)C2)c(OC)c1 12297273 YTWFZNXCYCLGIH-HXUWFJFHSA-N 428.573 4.229 0 50 IIAA COc1ccc(/C=C/C(=O)N2CCC(n3c([C@@H]4CCCO4)nc4cccnc43)CC2)cc1 12508366 IVEWWWPKQOPSDJ-NJTIBFSMSA-N 432.524 4.168 0 50 IIAA COc1cc(CNC2(c3ccccc3)CC2)ccc1OC[C@H](O)CN1CCCCCCC1 14963301 NALDOMRMMYZMHY-XMMPIXPASA-N 438.612 4.480 0 50 IIAA COCCNC(=O)c1ccc(OC2CCN(C/C=C/c3ccccc3)CC2)c(Cl)c1 14977976 IQXDHZLPYZKWID-VMPITWQZSA-N 428.960 4.273 0 50 IIAA CCN1CCC[C@@H]1CNC(=O)CCC1CCN(Cc2[nH]c3ccc(OC)cc3c2C)CC1 15074977 QRGBIAUVAZGENO-OAQYLSRUSA-N 440.632 4.078 0 50 IIAA CCOC(=O)c1ccc(NC(=O)/C(=C\c2ccc(OC)cc2)NC(=O)c2ccccc2)cc1 15746757 MZMOFQOIYGPKNO-HAVVHWLPSA-N 444.487 4.282 0 50 IIAA Cc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1S(=O)(=O)N(C)C 17721200 BLAQRRMQWNRFKY-UHFFFAOYSA-N 434.521 4.305 0 50 IIAA O=C(OCc1ccc(Br)cc1)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1 100346931 GWDLNWLYRGHGEZ-OALUTQOASA-N 440.293 4.262 0 50 IIAA Cn1c(=O)n2n(c1=O)[C@H]1C=C[C@H]2C1C1(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 101047803 HJXOYPOZEUPAFB-GOTSBHOMSA-N 445.522 4.193 0 50 IIAA O=C(c1cnn(-c2nccc(-c3ccccc3F)n2)c1-c1ccco1)N1C[C@H]2CC[C@H]1C2 102404073 QGKHWKKZKCMVHJ-HOTGVXAUSA-N 429.455 4.353 0 50 IIAA O=S(=O)(c1ccccc1)[C@H]1[C@H]2C[C@@H](C3=C2[C@H]2CC[C@H]3C2)[C@H]1S(=O)(=O)c1ccccc1 257358536 VAVAFWIRZBASEP-JURQNWDQSA-N 440.586 4.048 0 50 IIAA CO[C@H](c1ccccc1Cl)[C@@H](C)NCC(=O)Nc1cc(C)ccc1-c1n[nH]c(C)n1 481352260 SQWLJYFIKSFXJL-SZNDQCEHSA-N 427.936 4.046 0 50 IIAA CN(C(=O)CNC(=O)c1ccccc1)[C@@H](c1ccccc1)c1ccccc1Br 1471707890 GJMRCNXHMMTKDT-QFIPXVFZSA-N 437.337 4.427 0 50 IIAA CC(=O)Nc1ccc(-c2cs/c(=N\c3ccccc3)n2CCOC[C@@H]2CCOC2)cc1 1875257182 ZLEKLSSHXCHELK-WJHCFOETSA-N 437.565 4.461 0 50 IIAA CSc1cccc(NC(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2Cl)c1 667230 IKPQSWDXHNGNKX-UHFFFAOYSA-N 442.990 4.014 0 50 IIAA O=C(N[C@@H](NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl)c1ccco1 808646 HCWCLTNWEKCHPG-LBPRGKRZSA-N 427.140 4.346 0 50 IIAA COC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C)c(C)c2)C3=O)c1 829487 GHPAIAVSKJOEFK-UHFFFAOYSA-N 428.444 4.143 0 50 IIAA O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21)c1ccncc1 1068529 QPORNLCHUMZVFI-JOCHJYFZSA-N 427.287 4.396 0 50 IIAA CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)C1=O 8396023 YVEXZWIEXXRZRO-JSJZUPIVSA-N 449.868 4.286 0 50 IIAA O=C(Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1)c1ccc(Cl)cc1 8673786 DABPIAIPUNPBFD-UHFFFAOYSA-N 447.969 4.153 0 50 IIAA Cc1cnc(C)c(-c2ccc(F)c3c2O[C@@H](CNC(=O)c2ccc(OC(C)C)cc2)C3)n1 11976002 WSAOUTCKTPLENQ-LJQANCHMSA-N 435.499 4.420 0 50 IIAA CCO[C@H](c1ccccc1)c1ccc2c(c1)CN(C(=O)c1ccc(OC)nc1OC)CCO2 12051210 XOVKMTDSTCWTJN-XMMPIXPASA-N 448.519 4.260 0 50 IIAA CN(Cc1cccc(-n2cccn2)c1)Cc1nc(Cc2cccc(C(F)(F)F)c2)no1 12093975 VFURWHSLPUAOBN-UHFFFAOYSA-N 427.430 4.497 0 50 IIAA Fc1ccc(-n2cc(CNCCCN3CCOCC3)c(-c3ccccc3Cl)n2)cc1 12571882 BWRPNPBWXOXEHH-UHFFFAOYSA-N 428.939 4.144 0 50 IIAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccccc1F)C1CCN(C(=O)C2CCCC2)CC1 14972107 BSUSYBDJTQHQPR-RUZDIDTESA-N 440.607 4.340 0 50 IIAA Fc1ccc([C@@H]2Cn3nnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)c3CO2)cc1 169773164 OCQKHZSCNZXUTR-INIZCTEOSA-N 431.349 4.425 0 50 IIAA C[C@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)N[C@H]2CCSc3ccccc32)c1 248076055 HLQAYICDVSFFDD-JXFKEZNVSA-N 430.595 4.217 0 50 IIAA O=C(c1cc2ncccn2n1)N(Cc1cccc(OCc2ccsc2)c1)C[C@H]1CCCO1 299760144 NUJVHGPEBSXSCQ-OAQYLSRUSA-N 448.548 4.191 0 50 IIAA CN1CCC(N2CC[C@H](NC(=O)c3ccc(COc4ccc(C(C)(C)C)cc4)cc3)C2)CC1 299828808 IXSKUBJSHRYGNK-DEOSSOPVSA-N 449.639 4.461 0 50 IIAA Cc1ccc([S@](=O)(O)=Nc2nc3ccccc3nc2-[n+]2ccn(-c3ccccn3)c2)cc1 334157871 RGQVVFLHZIUUNW-UHFFFAOYSA-O 443.512 4.032 0 50 IIAA Cc1c(C(=O)N2CCN(C(=O)c3ccnc(N4CC[C@@H](C)C4)c3)CC2)sc2ccccc12 437687398 KLNHXFCBHCNQTI-QGZVFWFLSA-N 448.592 4.049 0 50 IIAA Cc1ccccc1-n1ncc(C(=O)Nc2cc([C@@H]3CCCOC3)nn2C)c1C(F)(F)F 468607262 BRWADALFWDKNBF-CQSZACIVSA-N 433.434 4.079 0 50 IIAA C[C@]1(c2cccc(Br)c2)NC(=O)N(Cc2nc(Cl)ccc2Cl)C1=O 762469861 AMGUYZIQRQRBOV-MRXNPFEDSA-N 429.101 4.118 0 50 IIAA CN(C(=O)Cn1c(SC2CCCCC2)nc2ccccc21)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1 1529154170 IANYKNJCQFUAPH-QGFMHUBQSA-N 427.614 4.469 0 50 IIAA N[C@@H]1CCO[C@H](C2CCN(C(=O)c3cnc(-c4c(Cl)cccc4Cl)s3)CC2)C1 1775988856 MQODPTJQBJINIU-CJNGLKHVSA-N 440.396 4.475 0 50 IIAA O=C(CNC(=O)c1cc2c(s1)CCCC2)Nc1ccc(-n2cnc3ccccc32)cc1 1875337218 QQCIPWQEYRVMAN-UHFFFAOYSA-N 430.533 4.334 0 50 IIAA CC(=O)N(c1nc(Cn2cc(-c3nccc4occc34)nn2)cs1)c1ccccc1F 1875387619 PTNFLHUAMXQVIA-UHFFFAOYSA-N 434.456 4.415 0 50 IIAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc1 671413 QYERRFPWZFCWTQ-CYBMUJFWSA-N 445.368 4.430 0 50 IIAA COC(=O)c1c(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)sc(C(N)=O)c1C 1068312 KLNGHGWTKBUFTK-UHFFFAOYSA-N 445.500 4.410 0 50 IIAA CCOC(=O)c1ccc(NC(=O)[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)cc1 4821425 VILWSOWVWZMYKA-HJFDCUHHSA-N 426.557 4.159 0 50 IIAA O=C(c1ccc(F)cc1)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@@H]1CCCO1 11880042 HHNJDVWRBUXMLS-SANMLTNESA-N 436.571 4.326 0 50 IIAA COc1cc(CN(Cc2cccnc2)C(=O)Cc2ccsc2)ccc1O[C@H]1CCOC1 14985027 IBSMVPOTRMGODE-NRFANRHFSA-N 438.549 4.091 0 50 IIAA COc1ccc(N2C(=O)C[C@H](SCCC(=O)Nc3ccc(Cl)cc3C)C2=O)cc1 16448569 KRVSAGIETHFAKQ-SFHVURJKSA-N 432.929 4.051 0 50 IIAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1C=C[C@H]3[C@]34C=C[C@@]13C=Cc1ccccc14)C2 248330775 GIIRPVKLFDBSEJ-WXJFZYSBSA-N 439.559 4.385 0 50 IIAA CN(C(=O)[C@H]1CN(Cc2ccccc2)C[C@H]1C(F)(F)F)c1ccc(-c2ccccc2)nn1 252515179 HTXWGUPEFBIFNJ-VQTJNVASSA-N 440.469 4.417 0 50 IIAA Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)N1CCn2c(C3CCCC3)nnc2[C@H]1C 476963811 RXPFZINIIJTHNW-LJQANCHMSA-N 447.587 4.084 0 50 IIAA Cc1cc(C(=O)O)cc(C(=O)N2CCC[C@H](n3cc(-c4cc(F)ccc4C)nn3)CC2)c1 1875354066 PSRKFFKJDFDJNW-FQEVSTJZSA-N 436.487 4.267 0 50 IIAA CCOc1ccc(N(CC(=O)NC2CCCC2)S(=O)(=O)c2ccc(SC)cc2)cc1 654084 MODGNVDDFQOOER-UHFFFAOYSA-N 448.610 4.061 0 50 IIAA Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(c3ncnc4sc(C)c(C)c34)CC2)c1C 952974 WNOGVDJFMSEEEP-UHFFFAOYSA-N 444.626 4.053 0 50 IIAA Cc1ccc(N2C[C@H](C(=O)OCc3cccc(C(=O)Oc4ccccc4)c3)CC2=O)cc1 1124792 BBKJRYGCKCPWSV-OAQYLSRUSA-N 429.472 4.311 0 50 IIAA Cc1cc(I)ccc1NC(=S)NC(=O)Cc1ccc(Cl)cc1 1154809 UCCQEFFHFCPCRG-UHFFFAOYSA-N 444.725 4.309 0 50 IIAA CCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(OC)c3OC)N2C1=O 2496356 HONZJKPUWITUTD-UGKGYDQZSA-N 433.508 4.264 0 50 IIAA COc1ccccc1N[C@H](CC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc(C)cc1 2818528 LBUMGRBKUJYGCG-JOCHJYFZSA-N 431.488 4.483 0 50 IIAA CCn1ccnc1CN(C)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2 11933966 SAISQQXRMRWJHR-UHFFFAOYSA-N 429.524 4.176 0 50 IIAA O=C1C[C@@H](c2ccc(OCc3ccccc3Cl)cc2)c2c(n3ccsc3nc2=O)N1 12375537 ZIBQCIYLVYZPGO-INIZCTEOSA-N 437.908 4.463 0 50 IIAA COc1cccc(CNC(=O)CC[C@@H]2CCCN(C(=O)Nc3cc(C)ccc3OC)C2)c1 67773151 KBNIFKFTCNGORP-IBGZPJMESA-N 439.556 4.353 0 50 IIAA O=C(N[C@@H]1CCCN(c2cc(-c3ccccc3)n[nH]2)C1)c1cccc(Br)c1 169753347 PFQUDCCKEMDGFN-GOSISDBHSA-N 425.330 4.238 0 50 IIAA CC(C)(C)OC(=O)N[C@@](C)(C(=O)Nc1ccc(O[C@@H]2CCOC2)cc1)c1ccccc1 170614960 MRIIVWCRATZRMC-HYBUGGRVSA-N 426.513 4.233 0 50 IIAA O=C(c1cn[nH]c1)N1CCC(n2c([C@@H]3CCCO3)nc3cc(C(F)(F)F)ccc32)CC1 299768132 GJWCLSPKRBBYQG-SFHVURJKSA-N 433.434 4.107 0 50 IIAA CC[C@H](CC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1c1nccn1C)c1ccccc1 328590624 UXXCHQCFFVYXRE-QUCCMNQESA-N 426.561 4.124 0 50 IIAA O=C(c1ccnc(SCC(F)(F)F)c1)N(CCc1ccccn1)Cc1cccnc1 328591368 RPWYBWULNJCGKX-UHFFFAOYSA-N 432.471 4.411 0 50 IIAA CC[C@H](C)n1ncc(C(=O)Nc2cc(NC(=O)CN3CCCC[C@@H]3C)ccc2F)c1C 478644313 MHQZKEPRZWJUPG-HOTGVXAUSA-N 429.540 4.367 0 50 IIAA COC(=O)c1ccccc1CC(=O)N[C@H](c1ccc(F)c(F)c1)C(C)(C)N1CCCC1 486579683 ZEVGINNCFZGQPU-JOCHJYFZSA-N 430.495 4.026 0 50 IIAA O=C(Nc1ccc(S(=O)(=O)C2CCCC2)cc1)NC1CCC(N2CCCCC2)CC1 750988198 CLFRHGCOOHUPHL-UHFFFAOYSA-N 433.618 4.322 0 50 IIAA CCNC(=O)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2Cc1ccc(OCC)c(Cl)c1 1704339680 WIJHPYTUPJYQKC-AGHHOFFYSA-N 434.005 4.297 0 50 IIAA CC(=O)Oc1ccc([C@]2(C)CC(C)(C)Oc3cc(OC(C)=O)ccc32)c(OC(C)=O)c1 675748 XNHDPJUIDZMLNF-DEOSSOPVSA-N 426.465 4.330 0 50 IIAA COc1cc(NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c(OC)cc1Cl 951164 NYIDBQIRPCBQHD-UHFFFAOYSA-N 436.851 4.410 0 50 IIAA CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C)cc2)cc1 1044295 WEOHILQJNAZMNX-UHFFFAOYSA-N 447.520 4.441 0 50 IIAA CCc1ccc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1 1142723 SOXKNZCPDGQQOS-UHFFFAOYSA-N 434.867 4.326 0 50 IIAA O=C1S/C(=C\c2ccc(O)c(I)c2)C(=O)N1Cc1ccccc1 1180598 NEHWRFJBDWZQEA-DHDCSXOGSA-N 437.258 4.233 0 50 IIAA COCCN(Cc1cc(OC)cc(OC)c1)CC1CCN(Cc2ccccc2OC)CC1 11711831 VBZHEUBOEPTTLI-UHFFFAOYSA-N 442.600 4.073 0 50 IIAA C[C@H]1S[C@@]2(C(=O)N(CN3CCCCC3)c3ccccc32)N(c2cccc(Cl)c2)C1=O 12416927 FWCUDIPRIOFEOS-MWTRTKDXSA-N 441.984 4.451 0 50 IIAA O=C(CC[C@H]1CCCN(Cc2ccc(F)c(F)c2)C1)N1CCN(Cc2ccccc2)CC1 12432393 GXVPDWJKFZMJJU-JOCHJYFZSA-N 441.566 4.301 0 50 IIAA CCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN([C@H](C)CSC)CC2 14539355 ILGMYYFKWIWCDQ-GOSISDBHSA-N 425.598 4.210 0 50 IIAA O=C(NC12CC3CC(CC(C3)C1)C2)N1CCN(Cc2cccc(Br)c2)CC1 17097883 MZVCCDFAOIPBRS-UHFFFAOYSA-N 432.406 4.245 0 50 IIAA COc1ccc(OCCOc2ccc(Br)cc2/C=C2\SC(=N)NC2=O)cc1 22228998 AMKOGUXCFNRJDG-BOPFTXTBSA-N 449.326 4.054 0 50 IIAA COCCN(Cc1ccc2nsnc2c1)C[C@H]1CCCN(C2Cc3ccccc3C2)C1 55226825 IPBOPSDHNXYMPS-HXUWFJFHSA-N 436.625 4.019 0 50 IIAA COc1ccccc1CNCc1cc2cc3c(cc2n(Cc2cccnc2)c1=O)CCC3 64024084 GIGXFQIBBBUMFS-UHFFFAOYSA-N 425.532 4.232 0 50 IIAA O=C(Oc1ccc(Br)cc1)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1 100918644 MEWAYXKVWYLCJQ-OYUDYFSCSA-N 440.293 4.204 0 50 IIAA Cc1ccc(N2C(=O)C[C@H](SCCC(=O)Nc3cccc(Br)c3)C2=O)cc1 101160317 XIRYUTSKFRGYGM-KRWDZBQOSA-N 447.354 4.151 0 50 IIAA C[C@@H]1Oc2ccccc2[C@@H]1NC(=O)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 808813218 FGTWUAGJPNDVAS-YCRPNKLZSA-N 436.537 4.290 0 50 IIAA Brc1cnccc1CCN1C[C@H]2CC[C@H]1[C@@H]1CN(Cc3ccccc3)C[C@H]21 2325879894 LOZDXYLYPKYODJ-FQOCKNPQSA-N 426.402 4.229 0 50 IIAA CCOC(=O)c1c(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)sc2c1CCCC2 711404 IENRDYPFLABBLW-FMIVXFBMSA-N 432.542 4.469 0 50 IIAA COc1ccc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)c(OC)c1 1216573 ZTQDOHWIPRPROV-UHFFFAOYSA-N 432.358 4.278 0 50 IIAA Cc1nn(C)cc1-c1cc(C(F)(F)F)n2ncc(C(=O)N3c4ccccc4C[C@@H]3C)c2n1 2778733 FOFQLVITZGGYFG-LBPRGKRZSA-N 440.429 4.048 0 50 IIAA CCn1cc(Cl)c(C(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)n1 8455328 WZQXJIAGALVXJW-UHFFFAOYSA-N 447.795 4.366 0 50 IIAA O=C(O)c1ccccc1S[C@@H]1CC(=O)N(c2ccc(SC(F)(F)F)cc2)C1=O 9082945 WASRIFCQGFAZSZ-CQSZACIVSA-N 427.425 4.421 0 50 IIAA Cc1ccccc1-n1cc(CN(C)C(=O)c2cn(Cc3cccc4ccccc34)nn2)cn1 11703026 WGFKVOZVWCKDBB-UHFFFAOYSA-N 436.519 4.246 0 50 IIAA O=C(c1cccs1)[C@@H]1CCCN(C(=O)c2cn(Cc3cccc4ccccc34)nn2)C1 11842378 JZGVWAMICJWSLC-LJQANCHMSA-N 430.533 4.276 0 50 IIAA COc1ccc(-c2cc3c(c(OC)c2)OCCN(C(=O)c2cccc4ccccc24)C3)nn1 12244214 IVWIWDXAALSNPN-UHFFFAOYSA-N 441.487 4.349 0 50 IIAA CN1CCC(N(C)Cc2cccc(OC[C@@H]3CCCN(C(=O)C4CCCCC4)C3)c2)CC1 12279361 GIAUAMXYNKGNRH-HSZRJFAPSA-N 441.660 4.410 0 50 IIAA CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CSc2ccncc2)CC1 12429816 NWJHHNKDCVOSEY-UHFFFAOYSA-N 426.582 4.369 0 50 IIAA CCCOC(=O)/C(=C\c1ccccc1)NC(=O)c1ccccc1I 16212608 NVERVNKRKFIQOR-GHRIWEEISA-N 435.261 4.015 0 50 IIAA COC(=O)c1ccsc1NC(=O)CSc1nnc(-c2csc3c2CCCC3)n1C 19647995 BJPSXJSJHKEVHG-UHFFFAOYSA-N 448.595 4.001 0 50 IIAA O=c1[nH]c(=S)n(C[C@H]2CCCO2)c2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c12 20603734 TTYFHCVEHWBDLG-GFCCVEGCSA-N 425.407 4.458 0 50 IIAA O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CC=C(c4ccc(F)cc4)CC3)ccc21 216539832 MMIGAXJMLADRMW-UHFFFAOYSA-N 447.487 4.132 0 50 IIAA COc1ccc(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@H](c4cccs4)[C@H]3C2=O)cc1 238937459 VOOMCSJTSLNGRL-VAMGGRTRSA-N 440.908 4.461 0 50 IIAA N[C@@H]1CCO[C@H]([C@@H]2CCCN(C(=O)c3csc(-c4ccc(Cl)cc4Cl)n3)C2)C1 1775988956 UVADMDMBBNVPOC-DFHBCGBQSA-N 440.396 4.475 0 50 IIAA O=C1N[C@@H](Cc2cc3ccccc3o2)C(=O)N1Cc1ccc(-n2cnc3ccccc32)cc1 2325875140 HWAYYCDGYVFAKW-QFIPXVFZSA-N 436.471 4.435 0 50 IIAA CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3nc(C)cs3)n2CC)cc1 813891 JXDIGFHLKDYDDP-CQSZACIVSA-N 431.587 4.496 0 50 IIAA CC1CCN(C(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)CC1 1171501 CWVZDNMWEDZJPI-UHFFFAOYSA-N 441.380 4.447 0 50 IIAA COc1cccc(NC(=S)N[C@@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c1 1187797 ZVBPTLPOBSQRQG-OAHLLOKOSA-N 432.760 4.108 0 50 IIAA CCN(CC)CCCNC(=O)c1cc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)n2n1 2300045 PZSJDJBMMXUMAT-UHFFFAOYSA-N 433.478 4.185 0 50 IIAA O=C(Nc1ccn(Cc2ccccc2F)n1)c1cc2nc(C3CC3)cc(C(F)F)n2n1 2784966 YEGWOXWGOXGRPH-UHFFFAOYSA-N 426.402 4.181 0 50 IIAA CN(Cc1sc(N(C)C)nc1Cl)C[C@H]1CCCN(CCc2ccc(F)cc2)C1 11933434 NTSWMXXZHBXDHK-QGZVFWFLSA-N 425.017 4.388 0 50 IIAA Cc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3NC(=O)c2cc3c([nH]c2=O)CCCC3)cc1 12592988 DHVRPHFZHQYTBW-QFIPXVFZSA-N 430.552 4.191 0 50 IIAA COc1cc2cc(CNCc3cnn(C)c3)c(OCc3ccc(C)cc3)nc2cc1OC 14888985 UIBSGBOFLZRPMJ-UHFFFAOYSA-N 432.524 4.163 0 50 IIAA CN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(Br)c3)N2C1=S 22018267 MZZWNOPNFDBNIA-AEFFLSMTSA-N 426.339 4.003 0 50 IIAA Cc1ccc(-n2cc(CN3CCN(c4nonc4C)CC3)c(-c3ccc(F)cc3)n2)cc1 55154430 DMYCUZQQQXHVGZ-UHFFFAOYSA-N 432.503 4.000 0 50 IIAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)c1nc(-n2cccc2)sc1C(C)C 409413607 JKICIJUVTRGFOR-VQTJNVASSA-N 444.645 4.410 0 50 IIAA biogenic C=CC(=O)Nc1cc(NC(=O)c2cnn(-c3ccc(Br)cc3)c2)ccc1F 758281253 WIOUEDFFYLWGSM-UHFFFAOYSA-N 429.249 4.151 0 50 IIAA Cc1cccc(N2CCN(C(=O)c3sc4ccccc4c3C[S@@](C)=O)C[C@@H]2C)c1 1875253769 HJBGVJULPAVQAW-SFNQZPIRSA-N 426.607 4.439 0 50 IIAA O=C(N[C@H]1CCCC[C@H]1c1ccc(C(F)(F)F)cc1)N[C@H](CCO)C1CCOCC1 1875260654 WVTRJUJDIHYRKV-ZCNNSNEGSA-N 428.495 4.208 0 50 IIAA O=C(Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)N[C@@H]1CCNC12CCC2 2325850186 OPHCOCDELIMPEF-GOSISDBHSA-N 432.446 4.364 0 50 IIAA Cc1ccc(-n2c(SCC(=O)c3ccc4c(c3)OCO4)nnc2-c2ccncc2)cc1 949960 FOKREUDJOHPKMN-UHFFFAOYSA-N 430.489 4.341 0 50 IIAA CC[C@]1(C)Cc2c(sc3c2c(=O)n(C)c2nnc(SCCc4ccccc4)n32)CO1 986186 XJNQOXPPJPGDRX-JOCHJYFZSA-N 440.594 4.219 0 50 IIAA Cc1cccc(C)c1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 1146722 BURKIUPCUYECHN-UHFFFAOYSA-N 434.514 4.044 0 50 IIAA Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(O)cc1)N(Cc1ccc2c(c1)OCO2)C3=O 2704078 PJIJHBVTKCTXOK-QHCPKHFHSA-N 441.439 4.281 0 50 IIAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@H](C)Sc2ccc(Cl)cc2)cc1 2851320 XQLIOGQKDDTFPF-AWEZNQCLSA-N 426.991 4.490 0 50 IIAA O=C(NCc1ccccn1)c1ccc(OC2CCN(CCCc3ccccc3)CC2)cc1 11665213 SXAODBSLYWDMCZ-UHFFFAOYSA-N 429.564 4.488 0 50 IIAA CN(Cc1ccc(F)cc1)C(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C)C1=O 12134624 CUQSOPPGEBWVSM-HHHXNRCGSA-N 444.506 4.168 0 50 IIAA Cc1cnc(SCc2ccccn2)nc1[C@@H]1CCCN(C(=O)COc2ccccc2)C1 12509601 BNCRPRASWFQBQY-LJQANCHMSA-N 434.565 4.257 0 50 IIAA COc1ccc(CN2CCC(n3nccc3NC(=O)[C@@H](OC)c3ccccc3)CC2)cc1C 12712086 OZWCOIALNOIWAE-VWLOTQADSA-N 448.567 4.363 0 50 IIAA COc1ccc(Cc2noc(CN(C)Cc3cccc(-n4nc(C)cc4C)c3)n2)cc1OC 12835309 UISVDZZAULWJNE-UHFFFAOYSA-N 447.539 4.112 0 50 IIAA O=C(Nc1cc(C(=O)NCCn2ccnc2)c2c(c1)ncn2C1CCCC1)c1ccccc1 15003502 UTYORODUTJTOTI-UHFFFAOYSA-N 442.523 4.030 0 50 IIAA CCC(=O)N1CCN(CCOc2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)CC1 15005282 JBIXTCHXJIVIPW-UHFFFAOYSA-N 449.639 4.074 0 50 IIAA C[C@@H](CCn1cccn1)N1CCC2(CC1)C[C@@H]2C(=O)NCC1(c2ccccc2)CCCC1 15070387 ZDTGLPQVDIKEPC-LADGPHEKSA-N 434.628 4.392 0 50 IIAA COc1ccc([C@@H]2C3=C(Oc4c2c(=O)oc2ccccc42)[C@@H]2C=CC=C[C@@H]2OC3=O)cc1 15822503 RXPQRHFMXYPCME-IMFGXOCKSA-N 426.424 4.248 0 50 IIAA CC(C)N1CCC(N2CCN(Cc3ccc(-c4ccc(Cl)cc4)o3)C[C@@H]2CCO)CC1 19835447 MDPMYGUAEAFIOS-QHCPKHFHSA-N 446.035 4.341 0 50 IIAA O[C@H](COc1ccc(CN2CCc3sccc3C2)cc1)CN1CCc2ccccc2C1 20535009 CDLSSNUKNTVACC-DEOSSOPVSA-N 434.605 4.104 0 50 IIAA CN(Cc1nc2ccccc2s1)C(=O)c1cc(S(=O)(=O)C2CCCC2)ccc1F 225486135 UISYKYPETJATAD-UHFFFAOYSA-N 432.542 4.424 0 50 IIAA NC(=O)CCCc1nc(-c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)no1 241139410 JQQLVACVOLBHTF-UHFFFAOYSA-N 426.782 4.404 0 50 IIAA COc1ccc(-c2cc(C(=O)O[C@@H]3CCO[C@H]([C@@H]4CCOC4)C3)nn2-c2ccccc2)cc1 763095195 INWXJNOLBTYIFK-QNIAMRLHSA-N 448.519 4.289 0 50 IIAA CO[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccccc1 1129085 LMRMQYXMVXLSKA-HXUWFJFHSA-N 430.913 4.467 0 50 IIAA CCSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4 1204998 NKRMZQLXNDAEIH-UHFFFAOYSA-N 442.566 4.067 0 50 IIAA CCOC(=O)CCc1c(C)c2ccc(OCC(=O)c3ccc(OC)cc3)c(C)c2oc1=O 2826407 BJSOUWAGKQSPRB-UHFFFAOYSA-N 438.476 4.176 0 50 IIAA biogenic Cc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 6229148 DQUPTQLNLVRLDL-CQSZACIVSA-N 433.580 4.372 0 50 IIAA Cc1ccc2nc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)sc2c1 8928147 YIZWSHDBLCFBIG-MRXNPFEDSA-N 435.958 4.050 0 50 IIAA Cc1cc(C)nc(N2CCN(c3cc(C)nc4c(-c5ccc(Cl)cc5)c(C)nn34)CC2)n1 9410403 YXHOBHXHSXULJR-UHFFFAOYSA-N 447.974 4.400 0 50 IIAA CCN1C(=O)C[C@](CC(=O)N(C)Cc2cccc3ccccc23)(c2ccccc2C)C1=O 11841330 XCOPLDHRWPCDBG-HHHXNRCGSA-N 428.532 4.214 0 50 IIAA Cc1ccc(C(=O)N(CCN(C)C)Cc2cc3cc4c(cc3nc2N(C)C)CCC4)cc1 12025787 ZZPVJQSROJMISD-UHFFFAOYSA-N 430.596 4.302 0 50 IIAA CN(C)C(=O)N1CCC(C(=O)N2CCC[C@H](C(=O)c3ccc(-c4ccccc4)cc3)C2)CC1 12459591 VFCMRNPRYQRYTQ-DEOSSOPVSA-N 447.579 4.169 0 50 IIAA Cc1cc(=O)c(C(=O)N2CCC(C)CC2)c(CCc2ccccc2)n1Cc1ccccn1 14990538 DRLFFXKXOXYGHD-UHFFFAOYSA-N 429.564 4.257 0 50 IIAA COc1cc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2)ccc1O 15969236 BKGNLSHFTSZWQC-CTUHWIOQSA-N 444.959 4.361 0 50 IIAA biogenic O=C(NCCCn1ccnc1)c1cc(-c2ccccn2)nc2ccc(Br)cc12 16392508 PTUSWPNVCDWULI-UHFFFAOYSA-N 436.313 4.076 0 50 IIAA COc1ccccc1NC(=O)c1c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)sc2c1CCC2 19636259 CIHSSMSITUMPGT-ZIAGYGMSSA-N 442.537 4.327 0 50 IIAA CCCOc1cccc(-c2cc(C(=O)NCCCN3CCOCC3)c3ccccc3n2)c1 20562271 HOZBUZBMUJQATJ-UHFFFAOYSA-N 433.552 4.143 0 50 IIAA CC(C)Oc1ccc(C(=O)N2CCC[C@H](N3CCN(c4ccccc4F)CC3)C2)cc1 55154373 HSSTWPAWTADXAS-NRFANRHFSA-N 425.548 4.040 0 50 IIAA CN(Cc1ccc(F)cc1F)Cc1nnc(SCc2ccccn2)n1C[C@@H]1CCCO1 64024142 DADAZRBPNHRLKU-IBGZPJMESA-N 445.539 4.055 0 50 IIAA C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)N[C@H](Cc1ccccc1)[C@H](O)C(F)F 478654756 AKZCWPKCPFJQPU-XWIAVFTESA-N 430.417 4.173 0 50 IIAA NS(=O)(=O)c1ccc(N2CCC[C@H](c3nc4c(s3)CCCC4)C2)c(C(F)(F)F)c1 490125014 GVWYIUUAUNCBOO-LBPRGKRZSA-N 445.532 4.072 0 50 IIAA Cc1cc(C(=O)COC(=O)c2nnc(O)c3ccccc23)c(C)n1CCc1ccccc1 745884083 YWSATJAJDXZYDU-UHFFFAOYSA-N 429.476 4.036 0 50 IIAA Cc1ccc(N2C(=O)/C(=C\Nc3cccc4c3oc(=O)n4C)c3ccccc3C2=O)cc1 753644809 MPBSMLNJDCMQDP-RGEXLXHISA-N 425.444 4.080 0 50 IIAA CN(Cc1nc(O)c2cc(-c3ccccc3)sc2n1)Cc1nc(-c2ccccc2)n[nH]1 1875351825 KNSXZEAFISWAOL-UHFFFAOYSA-N 428.521 4.481 0 50 IIAA CC(C)Oc1cccc([C@H](O)CNC(=O)c2cc(-c3ccccc3)n(-c3ccccn3)n2)c1 2325732500 KTFRLBBHCJGFIP-XMMPIXPASA-N 442.519 4.185 0 50 IIAA NCc1ccc2c(c1)CCC[C@@H]2NC(=O)c1cn(Cc2ccccc2)nc1-c1cccnc1 2325869176 BHHFNXAGUUWKJK-VWLOTQADSA-N 437.547 4.260 0 50 IIAA O=C(N=[S@]1(=O)CCCN(C(=O)c2csc(C3CC3)n2)CC1)C1[C@H]2CCCCCC[C@H]12 2332238557 CLBMBSNKTDSXDK-WGGUYMNQSA-N 449.642 4.077 0 50 IIAA COc1ccc(N2CN(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc32)cc1 636332 YXZQVRUKGQOZIP-UHFFFAOYSA-N 432.505 4.251 0 50 IIAA CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccc(Br)o2)cc1 1004038 UEHGLGAIWYHOSR-UHFFFAOYSA-N 435.299 4.120 0 50 IIAA C[C@H](C(=O)Nc1ccc(F)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1137200 MUCRBPKDJNOEHC-MRXNPFEDSA-N 428.485 4.411 0 50 IIAA CNC(=O)c1nn(C)cc1NC(=O)c1ccc(COc2cc(C)c(Cl)cc2C(C)C)o1 2805328 QCNWLZUOYGBWOM-UHFFFAOYSA-N 444.919 4.289 0 50 IIAA O=C(NCc1cccnc1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 6456823 NTSILHIQKQNXJG-UHFFFAOYSA-N 437.834 4.455 0 50 IIAA FC(F)(F)COCn1cc(NC(=S)Nc2cnn(Cc3cccc(Cl)c3)c2)cn1 8782441 UHNGBGGLNCMNNW-UHFFFAOYSA-N 444.870 4.127 0 50 IIAA COc1cc(C=O)cc(Br)c1Oc1cnn(-c2ccccc2)c(=O)c1Cl 12394226 YUALNIKGFAENMI-UHFFFAOYSA-N 435.661 4.262 0 50 IIAA CCCN(C[C@H]1CCCO1)C(=O)CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1 12575957 QOOUJTDNUIFZCY-QGZVFWFLSA-N 425.451 4.029 0 50 IIAA O=C(Nc1ccc2c(c1)CN(C(=O)CN1CCCCC1)CC2)c1ccc(C(F)(F)F)cc1 12583027 BNXICWKUACGJJZ-UHFFFAOYSA-N 445.485 4.328 0 50 IIAA Cc1ccc(CN2CCC(Oc3ccc(C(=O)NCCN(C)C)cc3Cl)CC2)s1 12715477 GGICYGBUQQTKCJ-UHFFFAOYSA-N 436.021 4.045 0 50 IIAA CC(C)CCN1C(=O)N(CCCc2ccncc2)C(=O)C12CCN(Cc1ccccc1)CC2 14534984 MSSIZEMKHRWIHX-UHFFFAOYSA-N 448.611 4.359 0 50 IIAA Cc1cccc(N2CCN(Cc3cccc(OCCCNC(=O)c4ccco4)c3)CC2)c1C 55182538 CDICJYMORJZMEF-UHFFFAOYSA-N 447.579 4.418 0 50 IIAA C[C@H](Oc1ccc2cc(-c3ccccc3)c(=O)oc2c1)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1 238900480 ITGDFJSZWWNVPR-LNLFQRSKSA-N 449.503 4.235 0 50 IIAA CCCCc1cc(=O)oc2cc(C)cc(O[C@H](C)C(=O)N3CC[C@]4(O)CCCC[C@H]4C3)c12 238937270 UVNDARASZBRXGJ-ZTEVPRNISA-N 441.568 4.365 0 50 IIAA biogenic CN1CCC[C@H](CN=c2cc(C(N)=O)c3ccccc3[nH]2)[C@H]1c1ccc(C(F)(F)F)cc1 1875259271 YSXAGCJVAZYZFM-OPAMFIHVSA-N 442.485 4.269 0 50 IIAA O=C(N[C@@H]1CC[C@H](NC(=O)[C@@H]2C[C@@H]2Cc2ccccc2)C1)c1sccc1Br 2325829366 HXAGXDMWKFECKJ-MWDXBVQZSA-N 447.398 4.157 0 50 IIAA CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)Cc1ccccc1)c1cccc(Cl)c1 817309 CGKLEQDUNZAEMQ-UHFFFAOYSA-N 442.968 4.335 0 50 IIAA COc1cc(Cl)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1Cl 1073025 XDVKPTOTRHDSAJ-UHFFFAOYSA-N 429.369 4.130 0 50 IIAA CS(=O)(=O)c1ccc2nc(NC(=O)/C=C/c3ccc(Br)cc3)sc2c1 1114646 RBEIMQMAUPGYMZ-RUDMXATFSA-N 437.340 4.114 0 50 IIAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)Cc2csc(C)n2)CC1 11662096 VOLPTPPYYYQDBO-UHFFFAOYSA-N 429.630 4.399 0 50 IIAA CC1(C)Cc2c(cnn2-c2ccccc2)[C@H](NC(=O)c2cccc(N3CCCC3=O)c2)C1 11662950 PHXZMKHKBOAZGV-JOCHJYFZSA-N 428.536 4.443 0 50 IIAA O=C(CCc1nnc(Cc2ccc3c(c2)OCO3)o1)NC1c2ccccc2-c2ccccc21 12112171 IAXBPJGYKIKZBS-UHFFFAOYSA-N 439.471 4.208 0 50 IIAA Cc1nccn1CC[C@@H](NCc1cn(C)nc1-c1ccc2c(c1)OCCO2)c1ccccc1 12430994 QEQRHYPYIGEALF-HSZRJFAPSA-N 443.551 4.284 0 50 IIAA O=C1CC[C@@H](CCNCc2cccc(C(F)(F)F)c2)N1[C@H]1CCN(Cc2ccccc2)C1 14888594 OVSAVFPCSWXTAE-GOTSBHOMSA-N 445.529 4.451 0 50 IIAA CCOc1ccc2nc(S[C@H]3CC(=O)N(c4ccc(OC)c(OC)c4)C3=O)sc2c1 96318800 JDZALISVOYWRML-SFHVURJKSA-N 444.534 4.136 0 50 IIAA O=C(c1occc1Br)N1CCC(O)(c2cccc(OC(F)(F)F)c2)CC1 225749501 YKCNVGOMTITRSM-UHFFFAOYSA-N 434.208 4.065 0 50 IIAA COCc1c(C(=O)N[C@H]2CCCN(C(=O)Cc3ccccc3)C2)sc2cccc(F)c12 328589595 SZNFEJSREOOSEW-KRWDZBQOSA-N 440.540 4.150 0 50 IIAA C(=C/c1cn(Cc2ccccc2)nc1-c1cccnc1)\c1nc([C@H]2CN3CCC2CC3)no1 1875260396 OYYHUPRTKSALBS-YVSHKSEASA-N 438.535 4.356 0 50 IIAA C[C@H](c1ccc(N2CCCS2(=O)=O)cc1)N(C)C(=O)c1ccc(-c2ccsc2)nc1 1875327790 LLCYLHOQBPZCRX-MRXNPFEDSA-N 441.578 4.183 0 50 IIAA O=C(COc1ccc2ccccc2c1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 670887 GNUHIBQJDNUIFC-UHFFFAOYSA-N 438.549 4.422 0 50 IIAA aggregator COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc1OC 1066880 PZFOUGLLIYYGPJ-UHFFFAOYSA-N 449.532 4.012 0 50 IIAA O=C(NC[C@@H]1CCCO1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 2248955 QJGLQFUVLCTTKD-VIFPVBQESA-N 430.839 4.039 0 50 IIAA CCn1cc(NC(=O)c2ccc(COCC(F)(F)F)cc2)c(C(=O)Nc2ccccc2)n1 2800013 MUXCUIOJUMJNEW-UHFFFAOYSA-N 446.429 4.487 0 50 IIAA Cc1ccc(OCCN2C(=O)S/C(=C\c3ccc(OCC(=O)O)c(Cl)c3)C2=O)cc1 9296076 LOJPXWSXDPFRSZ-WQRHYEAKSA-N 447.896 4.227 0 50 IIAA CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(NC(=O)c3ccccc3)s2)cc1 12380791 LXDBYUHOPMPUKP-CYBMUJFWSA-N 426.523 4.112 0 50 IIAA C[C@H](Cc1cccnc1)N1CCC(Oc2cccc(C(=O)NCc3ccccc3)c2)CC1 12434463 LKYIFFHYRIKFMU-OAQYLSRUSA-N 429.564 4.486 0 50 IIAA Cc1nn(-c2ccc(N3CCCC3)nn2)c2c1[C@@H](c1ccccc1C(F)(F)F)CC(=O)N2 65362628 AAPGJLRCSANVSG-OAHLLOKOSA-N 442.445 4.064 0 50 IIAA CCCCOc1ccc(-c2nn(-c3ccccc3)cc2CNc2nnc(CO)o2)cc1F 225425843 DQYSJFOMYKUOEU-UHFFFAOYSA-N 437.475 4.345 0 50 IIAA C[C@H](CNC(=O)c1cc(-c2cccnc2)nc2onc(C3CC3)c12)N(C)c1ccccc1 1875254896 VZDPJQVJHCEZIR-MRXNPFEDSA-N 427.508 4.417 0 50 IIAA COc1ccc(-c2cc(C(=O)NCc3cnc(NC(=O)OC(C)(C)C)s3)no2)c(F)c1 1875353209 XTZAXLXWKXJMJU-UHFFFAOYSA-N 448.476 4.223 0 50 IIAA O=C(NCc1ccc(Oc2ccccc2C(F)(F)F)nc1)c1cccc2c1CNC2=O 2325898888 BUCQOQBKDRMVGT-UHFFFAOYSA-N 427.382 4.066 0 50 IIAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)c2ccc(C)c(Cl)c2)cc1 656526 MIAUUFHIMKBONU-UHFFFAOYSA-N 432.929 4.062 0 50 IIAA CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 1093869 XXCLWXJDJQXGHL-UHFFFAOYSA-N 442.924 4.074 0 50 IIAA CC1=C(C(=O)Nc2ccc(F)c(F)c2)[C@H](c2ccccc2Br)NC(=S)N1 1162473 FRILGEYCKVDRAV-INIZCTEOSA-N 438.297 4.159 0 50 IIAA O=C1[C@H]2C3c4ccccc4C(C(=O)O)(c4ccccc43)[C@H]2C(=O)N1c1ccc2ccccc2c1 1220860 JVGQDQDURUBNNW-UTNLWQBASA-N 445.474 4.475 0 50 IIAA Cc1cc(C(F)(F)F)nn1C[C@@H](C)c1nnc(S)n1-c1cnn(Cc2ccccc2)c1 2808781 LOEFRDRUBKFZQK-CYBMUJFWSA-N 447.490 4.128 0 50 IIAA O=C(CN1CCCCC1)Nc1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O 9168154 XVUXGOBKQZMFRR-UHFFFAOYSA-N 440.341 4.382 0 50 IIAA O=C(c1ccncc1)N1CC[C@H]2[C@H](CCC(=O)N2CC(c2ccccc2)c2ccccc2)C1 12185810 UHVXRSDXHXOHQO-RSXGOPAZSA-N 439.559 4.367 0 50 IIAA O=C(c1ccc(OC2CCN(Cc3cccc(-n4cccn4)c3)CC2)cc1)N1CCCC1 12209281 INOXTUVAGSBGGK-UHFFFAOYSA-N 430.552 4.152 0 50 IIAA COc1cccc(CN2C[C@H](C(=O)N3CCC4(C=Cc5ccccc54)CC3)CCC2=O)c1 12707945 CJLYBOKRSYVSGI-JOCHJYFZSA-N 430.548 4.021 0 50 IIAA C/C=C(\C)CNc1cnc2c(c1)c(NC(=O)[C@@H](C)CC)c(C(=O)OC)n2C[C@@H]1CCCO1 14532827 KXEBZTNGPANWRD-IMFZCRRTSA-N 442.560 4.365 0 50 IIAA Cc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc2n1 18265172 ZTRKDZCGXASXFH-UHFFFAOYSA-N 436.364 4.361 0 50 IIAA CCOC(=O)c1sc(NC(=O)CSc2nc3ccccc3[nH]2)c(C(=O)OCC)c1C 20168065 COLAQGLFZPYLDT-UHFFFAOYSA-N 447.538 4.017 0 50 IIAA O=C(CSc1n[nH]c(-c2ccccc2O)n1)N1Cc2ccccc2[C@@H](c2ccccc2)C1 436650817 CASWSBHALYAZDQ-OAQYLSRUSA-N 442.544 4.444 0 50 IIAA CC[C@@H](C)N(CC(=O)O)C(=O)CCc1c(-c2ccc(OC)cc2OC)[nH]c2ccccc12 446915834 GWCNMMIYLHXYIQ-MRXNPFEDSA-N 438.524 4.496 0 50 IIAA COC(=O)c1c(N[C@@H](NC(=O)c2ccco2)C(=O)c2ccccc2)sc2c1CCCC2 939585 KOICUPOJCZVXPB-HXUWFJFHSA-N 438.505 4.057 0 50 IIAA C[C@@H]1CCCCN1C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3 944653 PJWRMWAWHKEMFG-OAHLLOKOSA-N 439.606 4.429 0 50 IIAA COc1cc2c(cc1OC)[C@H](CCCC[C@@H]1NCCc3cc(OC)c(OC)cc31)NCC2 4212159 CYVSPLIJDCJRGR-VXKWHMMOSA-N 440.584 4.355 0 50 IIAA in-man COc1ccc(C2(C(=O)NC[C@H]3Cc4cc(-c5cnccn5)ccc4O3)CCCC2)cc1 11815840 ZFMYZIRMRWEFCC-JOCHJYFZSA-N 429.520 4.084 0 50 IIAA COCCN(CC1CCN(Cc2ccccc2F)CC1)C(=O)c1ccc(OC)c(C)c1 11844264 LXAZEKBGCQILDQ-UHFFFAOYSA-N 428.548 4.144 0 50 IIAA COc1ccccc1CN1CCC[C@@H](CN(CCN(C)C)C(=O)c2cc3ccccc3o2)C1 12056889 UUJOQRQVOHMWTE-OAQYLSRUSA-N 449.595 4.357 0 50 IIAA COc1ccc(C(=O)N2CCC[C@@H](CCC(=O)NCc3ccc(F)c(F)c3)C2)cc1F 12385204 HWVJIDIYJWJORC-HNNXBMFYSA-N 434.458 4.061 0 50 IIAA Cc1c(-c2cc(C(=O)Nc3sc4c(c3C(=O)OC(C)C)CCCC4)on2)cnn1C 13641881 WZFKNFQLEWHHLI-UHFFFAOYSA-N 428.514 4.141 0 50 IIAA Cn1nc(C2CC2)c2c(C(=O)Nc3cnn(Cc4ccccc4F)c3)cc(C3CC3)nc21 13960945 FHJXMIZGSBJUNX-UHFFFAOYSA-N 430.487 4.359 0 50 IIAA O=C(c1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C(=O)CSc2ncccn2)C1 14955773 NVESCGWFGTXSOG-LJQANCHMSA-N 433.533 4.483 0 50 IIAA CC(=O)c1ccc(OCC(=O)N[C@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)cc1 15077943 HNVNNNQYQIQRQO-QFIPXVFZSA-N 435.499 4.423 0 50 IIAA CCc1c(C)sc(NC(=O)[C@@H]2C3CCC(CC3)[C@H]2C(=O)O)c1C(=O)NC1CCCC1 17098110 FPNWZPLAVVKTCI-VKYMVXLJSA-N 432.586 4.367 0 50 IIAA O=C(c1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C(=O)c2cnn3cccnc23)C1 67846784 HBBGYSQBHWPFGO-LJQANCHMSA-N 426.476 4.257 0 50 IIAA CC(C)Cn1c(COCc2ccccc2)nnc1N1CCC(Oc2ncccc2F)CC1 241784872 RXKBDNHHHDVAON-UHFFFAOYSA-N 439.535 4.233 0 50 IIAA C[C@@H]1C[C@@H]1C(=O)Nc1ccc(C(=O)N(C)C2C[C@@H]3CC[C@H](C2)N3C(=O)OC(C)(C)C)cc1 242047928 VRIUPVAZXAIFQG-DXEDAVMJSA-N 441.572 4.284 0 50 IIAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1C=C[C@H]3[C@]34C=C[C@@]13CCc1ccccc14)C2 248327869 AQWIAAMMLAJPQK-WXJFZYSBSA-N 441.575 4.305 0 50 IIAA COC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 252517324 FTQVBKGOZCWNKB-JNYODMONSA-N 438.406 4.443 0 50 IIAA CC(=O)[C@@H](Cc1cccc(Cl)c1F)OC(=O)C[C@H](c1ccccc1)N1CCOC1=O 768678938 OAQQDROGJHEQAK-RTBURBONSA-N 433.863 4.106 0 50 IIAA Cc1noc2nc(-c3ccco3)cc(C(=O)NCc3ccc(-n4ccnc4C)c(F)c3)c12 1875252011 WZSUNMLDEAAQCX-UHFFFAOYSA-N 431.427 4.354 0 50 IIAA Cc1ccc(Cl)c(OC[C@H](O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)c1 1875290012 GPZCUSQUWCACME-DVECYGJZSA-N 438.911 4.009 0 50 IIAA O=C(/C=C/c1c(Cl)nc2sccn12)N1CC[C@]2(CCN(Cc3ccccc3)C2)C1 2325721291 YCBHQLDBCXFBJI-WMWRJIBUSA-N 426.973 4.187 0 50 IIAA CCOc1ccc(-n2nc3ccc(NC(=O)c4ccc(Br)o4)cc3n2)cc1 885996 SJMOGJWJGNOCQK-UHFFFAOYSA-N 427.258 4.427 0 50 IIAA O=C(c1ccc(F)cc1)N1N=C(c2ccc(Br)cc2)C[C@@]1(O)C(F)(F)F 1152061 JSFNLGVPEVXFGR-MRXNPFEDSA-N 431.183 4.089 0 50 IIAA COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1OC 1156331 LKFLSHGITZKJMY-UHFFFAOYSA-N 436.493 4.191 0 50 IIAA Cc1ccc(C(=O)COc2ccc3c(C)cc(=O)oc3c2I)cc1 1215950 TYXITXHYMFEILI-UHFFFAOYSA-N 434.229 4.276 0 50 IIAA CCc1c(C)sc(NC(=O)[C@@]2(C)CC2(Br)Br)c1C(=O)OC 2103369 FSRDBZVIQANTQW-CYBMUJFWSA-N 439.169 4.240 0 50 IIAA Cc1cnn([C@H](C)c2nnc(S)n2-c2cnn(Cc3ccc(Cl)cc3Cl)c2)c1 2808563 RTXDOORFYWZYPI-GFCCVEGCSA-N 434.356 4.222 0 50 IIAA Cc1cc(C)cc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1 2855492 RMHAZNUGZZEOLW-UHFFFAOYSA-N 437.487 4.286 0 50 IIAA CCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1OC)C(Cl)(Cl)Cl 3118624 OJRJOKMMJSFOEE-CQSZACIVSA-N 426.797 4.374 0 50 IIAA CCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2ccccc2C(C)=O)C1 11817738 LJMBONUEWSSZTA-XMMPIXPASA-N 429.463 4.196 0 50 IIAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3ccc(F)c(OC)c3)C2)c(OC)c1 11879900 SHZGRWNKCGPRQG-SFHVURJKSA-N 444.547 4.160 0 50 IIAA O=C(Cc1cccs1)NCC12CC3CC(C1)CC(CNC(=O)Cc1cccs1)(C3)C2 13603158 BCMPOXIJLNIMLI-UHFFFAOYSA-N 442.650 4.414 0 50 IIAA COCCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN(CC(C)(C)C)CC2 14534089 NGDQNKSEGUTRAJ-UHFFFAOYSA-N 437.584 4.131 0 50 IIAA c1ccc(-c2nc3c(c(N4CCN(Cc5cccn5-c5cccnc5)CC4)n2)CCC3)cc1 23478957 OJKGEXHDPMCGMO-UHFFFAOYSA-N 436.563 4.140 0 50 IIAA O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)cc1Cl)N1CCCN1[C@H]2c1ccc(Cl)cc1 138560574 RNYKEFUCTFADGF-OKZBNKHCSA-N 436.726 4.182 0 50 IIAA CN1CCN([C@@H](c2ccccc2)c2nc(-c3ccc(Oc4ccc(F)cc4)nc3)no2)CC1 170615955 FCYXATCPXJCUSV-QHCPKHFHSA-N 445.498 4.400 0 50 IIAA Cn1cc(CNc2cccc(OC[C@H]3CCCO3)c2)c(-c2ccc3c(c2)OCCCO3)n1 237825211 JWSJMBUVQKXNDL-JOCHJYFZSA-N 435.524 4.418 0 50 IIAA CCCc1ccc(OC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cc2)cc1 239308792 GZBMSJGLBGTBNB-FOZARLDVSA-N 427.500 4.416 0 50 IIAA C[C@H](NC(=O)N1CCC(O)(Cc2ccc(F)cc2)CC1)c1ccc(F)cc1OC(F)F 1320431158 GAZHMKILWFMHOO-AWEZNQCLSA-N 440.437 4.406 0 50 IIAA O=C(Cn1c([C@@H]2CC(=O)N(Cc3cccs3)C2)nc2ccccc21)N1CCCCCC1 1772491145 OJCHEAKRRGCVSD-GOSISDBHSA-N 436.581 4.017 0 50 IIAA Cc1cnc(O)n1-c1cccc(C(=O)N(C)[C@H](c2ccc(Cl)cc2)c2cnccn2)c1 1875263613 FQIIBOPNZXFEOU-OAQYLSRUSA-N 433.899 4.191 0 50 IIAA CC(=O)N[C@H](NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl 2706781 QYZRQLJJBCTCPQ-SECBINFHSA-N 443.105 4.478 0 50 IIAA C[C@H](NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)c1ccccc1 2835190 ZWLBRFJZRWZKHS-KRWDZBQOSA-N 428.941 4.413 0 50 IIAA COc1cc(/C=C2\SC(=N)NC2=O)cc(Br)c1OCc1ccc(C)cc1 8383602 HHVFXGOIZWBDML-SXGWCWSVSA-N 433.327 4.484 0 50 IIAA CC1(C)Cc2c(cnn2-c2ccccc2)[C@@H](NC(=O)c2cccc(N3CCCC3=O)c2)C1 11662951 PHXZMKHKBOAZGV-QFIPXVFZSA-N 428.536 4.443 0 50 IIAA COc1cccc([C@H]2CCCCN2Cc2nc(-c3ccc(OC)c(OC)c3OC)no2)c1 11878575 LTYVTWHDBJYBDF-LJQANCHMSA-N 439.512 4.498 0 50 IIAA COc1ccccc1CCc1nnc(CCC(=O)N(C)Cc2cccc3ncccc23)o1 12452923 XARKVGKDKOUHAA-UHFFFAOYSA-N 430.508 4.003 0 50 IIAA O=C(CCc1nnc(CCc2c[nH]c3ccccc23)o1)N1CCCC[C@@H]1c1nccs1 15065799 FRLMDSRJGYTVRG-LJQANCHMSA-N 435.553 4.479 0 50 IIAA O=C(CCc1nc2ccccc2s1)N1CCC[C@H](N2CCN(c3ccccc3)CC2)C1 55119415 YGVKLWKHZQWFHX-NRFANRHFSA-N 434.609 4.042 0 50 IIAA CO[C@H]1C[C@H](c2nc(-c3cccnc3)c[nH]2)N(C(=O)Cc2ccc(Cl)cc2Cl)C1 170682963 BUYUAIDNIVJKQS-QFBILLFUSA-N 431.323 4.310 0 50 IIAA Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)c1nn(-c2ccc(F)c(F)c2)c2c1CCC2 797085230 LNQRDWQUWPGHFG-AUSIDOKSSA-N 448.517 4.396 0 50 IIAA COc1cc([C@H]2CC(=O)c3cc4c5c(c(=O)oc4c(C)c3O2)CCC5)cc(OC)c1OC 888088348 OXSDCQFYLGJIEJ-LJQANCHMSA-N 436.460 4.322 0 50 IIAA CC1(C)Cc2c(cnn2-c2ccccc2Cl)CN(C(=O)NCC[C@@H]2CC[C@H](N)C2)C1 952891797 CGTIRDPMYMPSCW-WMZOPIPTSA-N 429.996 4.137 0 50 IIAA O=C(Cn1ccc2ccc(F)cc21)NC[C@@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775942408 JOTWIKIPEABEBH-QFIPXVFZSA-N 441.506 4.336 0 50 IIAA CC(C)[C@@H]1C(=O)Nc2ccc(Cl)cc2N1C(=O)c1cn(-c2ccc(Cl)cc2)nn1 1875340835 UOQWLHKMZVCKGB-GOSISDBHSA-N 430.295 4.198 0 50 IIAA Cc1ccc(N2C[C@@H](C(=O)Nc3nnc(COc4ccc(Cl)cc4)s3)CC2=O)cc1 1049113 NOBSEDNGWSSLKO-AWEZNQCLSA-N 442.928 4.071 0 50 IIAA Cc1cc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c(C)c1 1059226 RNGQRJOWXMQVID-UHFFFAOYSA-N 436.599 4.024 0 50 IIAA Cn1c(CCN2C(=O)CC[C@@H]2CCNCc2cccc(C(F)(F)F)c2)nc2ccccc21 11784891 OZSPWCWUMZSIPD-LJQANCHMSA-N 444.501 4.306 0 50 IIAA COC(=O)c1sc2nc(CN(C)CC(C)C)ccc2c1NC(=O)Cc1ccccc1F 11841403 GNBSPHZTMCKPQE-UHFFFAOYSA-N 443.544 4.491 0 50 IIAA Cc1cc(C(=O)NCCOc2ccc(CN(C)Cc3cccc4ccccc34)cc2)n(C)n1 11870428 OQTLMCDATSOPMS-UHFFFAOYSA-N 442.563 4.323 0 50 IIAA CN(Cc1ccccc1)C(=O)CCC1CCN(C(=O)c2cc(=O)c3ccccc3o2)CC1 12072971 QETHQGKFYYSINT-UHFFFAOYSA-N 432.520 4.084 0 50 IIAA Cc1ccccc1CSc1nnc([C@@H](C)NC(=O)c2ccc(N3CCCC3=O)cc2)n1C 12191693 MYVDVQYVIUOCKW-QGZVFWFLSA-N 449.580 4.034 0 50 IIAA Cn1ccnc1C(=O)[C@@H]1CCCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)C1 12305651 ZTCVYDIRMYVKBL-OAQYLSRUSA-N 441.535 4.078 0 50 IIAA Cc1ccc(NC(=O)Cn2nc(-c3ccc(C)c(NC(=O)C(C)C)c3)ccc2=O)c(C)c1 17070400 PPHUACFHTZEZNM-UHFFFAOYSA-N 432.524 4.069 0 50 IIAA Cc1ccc(N(C(=O)COc2ccc(Cl)cc2Cl)[C@H]2C=CS(=O)(=O)C2)cc1 22170576 LROHECBYXRWULM-INIZCTEOSA-N 426.321 4.025 0 50 IIAA COc1cc(OC)cc(C2=NN(C(=O)CCCC(=O)O)[C@@H](c3ccc(Cl)cc3)C2)c1 170615617 NHIVESFGPUFBRB-HXUWFJFHSA-N 430.888 4.290 0 50 IIAA CCOC(=O)Nc1sc(NC(=O)[C@@H]2COc3ccccc3O2)nc1-c1ccc(C)cc1 170623697 SYCWKZPWKAFTTR-KRWDZBQOSA-N 439.493 4.465 0 50 IIAA Cc1cc(C)nc(N2CCC[C@H](C(=O)N[C@H](CC(C)C)c3nc4ccccc4n3C)C2)n1 248077278 ZMAOIWQQHPNWSP-PZJWPPBQSA-N 434.588 4.100 0 50 IIAA C[C@H](Sc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1)C(=O)N1[C@H](C)CCC[C@H]1C 248107627 IZPYYROFDDAJGI-NCOADZHNSA-N 433.597 4.299 0 50 IIAA C[C@H](C[C@H](O)c1ccc(F)cc1)NC(=O)NCCC(=O)Nc1cc(Cl)cc(Cl)c1 1312779429 HVCONSGRLZLURB-XIKOKIGWSA-N 442.318 4.273 0 50 IIAA COCCN(C(=O)[C@@H](O)[C@@H](C)NCC1CCCCC1)[C@H](C)c1cccc(C(F)(F)F)c1 1875316238 CVRXZNQPSWVCGR-LZJOCLMNSA-N 444.538 4.161 0 50 IIAA CCOc1cc(Br)cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)c1O 1111859 DESOOVRIIYNBSI-GDNBJRDFSA-N 433.327 4.158 0 50 IIAA C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2Cl)cc1)c1ccccc1 1139427 WSKBQVYVLWGXPK-MRXNPFEDSA-N 444.940 4.397 0 50 IIAA CCOC(=O)c1ccccc1NC(=O)c1sc(NC(=O)C2CC2)c(C(=O)OCC)c1C 1215049 PAJNROVRAIXIHG-UHFFFAOYSA-N 444.509 4.011 0 50 IIAA COc1cc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)ccc1Cl 2840533 NHOHILPUFZAYNL-UHFFFAOYSA-N 435.760 4.166 0 50 IIAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCc2cnn(C)c2)cc1C 11934917 IMSYATGOFPBGAE-AREMUKBSSA-N 428.536 4.325 0 50 IIAA COC(=O)CCNC1CCN(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CC1 12036325 QDNRWGWDPLEREG-UHFFFAOYSA-N 437.584 4.160 0 50 IIAA COc1cc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)(C)C)cc(OC)c1OC 12364925 DEOQTDCSEWZNHJ-UHFFFAOYSA-N 426.513 4.290 0 50 IIAA biogenic,in-vitro O=C(Nc1ccc(Oc2ccccc2)nc1)[C@@H]1CCCCN1Cc1ccc(OCCO)cc1 12436013 JZRVELCAXWJUOL-DEOSSOPVSA-N 447.535 4.238 0 50 IIAA O=c1c2c3c(sc2ncn1Cc1cccc(C(F)(F)F)c1)C[C@@H](NCC1CC1)CC3 14990909 JMNDODPLJUESJX-INIZCTEOSA-N 433.499 4.382 0 50 IIAA Brc1ccc(-c2cn3c4ccccc4nc3n2CCN2CCOCC2)cc1 19832391 AWMHLFAAPRKNBB-UHFFFAOYSA-N 425.330 4.051 0 50 IIAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@H]1C[C@@H]([C@]1(O)C(=O)Nc3ccccc31)C2=O 253508266 ANRFRODGBYZULY-VLCWUKNQSA-N 437.580 4.025 0 50 IIAA Cc1nc(COc2ccc(CN[C@H](CN3CCCc4ccccc43)C(=O)O)cc2)cs1 426749671 HQPVHPLRYYQVNP-JOCHJYFZSA-N 437.565 4.026 0 50 IIAA CC(C)c1nnc2ccc(N3CCC[C@H](C(=O)Nc4ccc(Cl)cc4Cl)C3)nn12 952874629 QGDHSBFZMYASPP-ZDUSSCGKSA-N 433.343 4.410 0 50 IIAA COc1ccc(N2C[C@H](NC(=O)N(Cc3ccccc3)Cc3ccc(F)cc3)CC2=O)cc1 1470758630 PUKKDJMGHIFQSZ-JOCHJYFZSA-N 447.510 4.352 0 50 IIAA CC(C)(C)OC(=O)C1=NO[C@H](C(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)C1 2325820375 RHZZPCQSCZSVHD-INIZCTEOSA-N 427.328 4.061 0 50 IIAA NC(=O)CSc1nc2c(c(=O)n1Cc1ccccc1)C1(CCCCC1)Cc1ccccc1-2 865027 FDLBGSWGJIPWME-UHFFFAOYSA-N 445.588 4.294 0 50 IIAA biogenic CCOC(=O)c1oc2ccc(S(=O)(=O)Nc3c(C)ccc4nsnc34)cc2c1C 1060592 AWCQADLKSFCBAK-UHFFFAOYSA-N 431.495 4.032 0 50 IIAA COc1ccc(Cl)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 1158862 KJNRFHLOCLPIEN-UHFFFAOYSA-N 443.352 4.041 0 50 IIAA CC[C@H](NC(=O)CCc1c(C)c2cc3c(-c4ccccc4)coc3cc2oc1=O)C(=O)O 2103368 HBFBIDWOAUFXJU-FQEVSTJZSA-N 433.460 4.427 0 50 IIAA biogenic CC[C@H](Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc1nnc(C(C)C)s1 2776354 RWYPVKVSHDROGP-ZDUSSCGKSA-N 427.559 4.001 0 50 IIAA Cc1ccc(-n2nc(C(=O)NCc3ccc(C)o3)c3c4ccccc4n(C)c3c2=O)cc1 8670706 NJILSSIPHIVAFQ-UHFFFAOYSA-N 426.476 4.017 0 50 IIAA aggregator COc1ccc(OC)c(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)c1 9763581 HCIZDTCHEGPTPI-UHFFFAOYSA-N 446.528 4.437 0 50 IIAA C[C@@]1(C2CCN(Cc3ccc4cccnc4c3)CC2)NC(=O)N(Cc2ccsc2)C1=O 11788195 OEIIVSRWUPOSSI-DEOSSOPVSA-N 434.565 4.019 0 50 IIAA Cc1ccccc1CSc1nnc(CN(C)Cc2ccc(O)cc2)n1C[C@H]1CCCO1 12039294 JHZWZGKPQMJKJQ-JOCHJYFZSA-N 438.597 4.395 0 50 IIAA Cn1c2ccccc2c2nnc(SCc3cc4c(cc3Br)OCO4)nc21 12428114 OYSODIZLMZBTIB-UHFFFAOYSA-N 429.299 4.300 0 50 IIAA COC(=O)Cn1cc(CN[C@@H]2CCCc3c2cnn3-c2ccccc2F)c2ccccc21 12430725 SSRBACCTCJKOLA-OAQYLSRUSA-N 432.499 4.306 0 50 IIAA Cc1ccc(CNC2CCN(c3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc3)CC2)o1 14882016 FYXHLHINOMDARO-UHFFFAOYSA-N 447.535 4.005 0 50 IIAA O=C(NCc1ccco1)c1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)sc2c1CCCCC2 19636202 SVIOLVAZNDIQBZ-HZPDHXFCSA-N 442.537 4.146 0 50 IIAA CCn1c2ccccc2c2cc(CN[C@@H]3C[C@@H](C(=O)NC)N(Cc4ccccc4)C3)ccc21 23362828 DHIRSUKFCQBXRR-AMGIVPHBSA-N 440.591 4.293 0 50 IIAA Cc1ccc(Nc2ccc(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)nn2)nc1 72139279 MEHYHRNXRFHLJX-UHFFFAOYSA-N 430.556 4.184 0 50 IIAA Cc1ccc(N2C(=O)[C@@H]3Sc4[nH]c(=O)sc4[C@@H](/C=C/c4ccccc4)[C@@H]3C2=O)cc1 139075895 KIJOSTTWYVGZCQ-UXJZIFKLSA-N 434.542 4.206 0 50 IIAA O=C(NCc1ccc(Oc2cccc(F)c2)nc1)[C@@H]1CC(c2c(F)cccc2F)=NO1 170632915 UXDSOAWWEGJVLJ-IBGZPJMESA-N 427.382 4.101 0 50 IIAA O=C(O)c1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@H]2ON1c1ccccc1 245311676 PYZFNPKDFMBVOX-NJYVYQBISA-N 448.862 4.089 0 50 IIAA O=C(Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)N[C@@H]1CCc2ccccc2C1 749424278 ODQHJGORTIXQOF-OAQYLSRUSA-N 434.565 4.326 0 50 IIAA CCOC(=O)N1CCC[C@@H]([C@H](C)NC(=O)NCc2ccnc(Oc3ccccc3F)c2)C1 787317278 CNFMJLZHIBMUIM-FUHWJXTLSA-N 444.507 4.069 0 50 IIAA O=C(c1cccc(C2CC2)c1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 1464001925 AAAGLWSNAHDXBM-UHFFFAOYSA-N 439.364 4.018 0 50 IIAA Cc1cc(C(=O)N2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@H]32)ccc1N1CCOCC1 1506423188 WNHCULUVDQXHHC-VXQMPNGUSA-N 434.580 4.124 0 50 IIAA O=C(N=c1[nH]nc(-c2cc3ccccc3o2)s1)NCCCc1nc(-c2ccccc2)no1 1875319584 JBPAXMSNVFYXJC-UHFFFAOYSA-N 446.492 4.178 0 50 IIAA COc1cccc([C@H](C(=O)O)N(C)C(=O)c2ccc3[nH]c(-c4ccc(F)cc4)nc3c2)c1 2325876973 GEJBJOKOBJPXHD-OAQYLSRUSA-N 433.439 4.276 0 50 IIAA COc1cc2c(cc1Br)CN(C(=O)c1cc(-c3ccc(F)cc3)nn1C)CC2 2332239351 KFRVHSSXGFTNHV-UHFFFAOYSA-N 444.304 4.196 0 50 IIAA COC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OC)C1c1ccccc1Cl 1148040 ZYLWHOLRPQDUKI-UHFFFAOYSA-N 427.884 4.062 0 50 IIAA COc1ccc(C(C)=O)cc1N1C(=O)[C@@H]2C3c4ccccc4C(C)(c4ccccc43)[C@@H]2C1=O 1155725 MXFBBAZOZQMYPE-GMMLXXJASA-N 437.495 4.469 0 50 IIAA O=C(NC(=S)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1ccccc1Cl 1218635 IVAUXXZQRZCTOV-UHFFFAOYSA-N 425.876 4.340 0 50 IIAA COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1 2261016 WQXBYIUYPHTVSP-UHFFFAOYSA-N 431.517 4.434 0 50 IIAA O=C(O)[C@@H]1C[C@@H](C2CCCCC2)CN1C(=O)C[P@](=O)(O)CCCCc1ccccc1 4213382 WOIWWYDXDVSWAZ-RTWAWAEBSA-N 435.501 4.162 0 50 IIAA in-man CCCCOc1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(Cl)cc3)CC2=O)cc1 9236967 IGXJJAKTNCXFPR-KRWDZBQOSA-N 429.900 4.298 0 50 IIAA O=C(c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1)N1CC[C@H](c2ccc(F)cc2)C1 11706843 HIGIZTKGPPHERE-NRFANRHFSA-N 436.527 4.235 0 50 IIAA COc1ccccc1CCNC(=O)[C@H]1CC12CCN(Cc1ccc3ncccc3c1)CC2 11912694 PPASBEVCAMPGQE-HSZRJFAPSA-N 429.564 4.204 0 50 IIAA O=C(NCCc1ccccn1)[C@@H]1CC12CCN(C(=O)C1(c3ccccc3)CCCCC1)CC2 12150706 IMFDQRWPIOGKQK-DEOSSOPVSA-N 445.607 4.271 0 50 IIAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NCC=C(C)C)cc12 14748890 SOVSRNBTAXLCKN-AEFFLSMTSA-N 442.560 4.365 0 50 IIAA Cc1ccccc1CN[C@H]1CCc2c(sc3ncn(CCc4ccccn4)c(=O)c23)C1 14981208 JLAQNWVACZOEKH-FQEVSTJZSA-N 430.577 4.051 0 50 IIAA COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1 16362346 YKCMZGFJFHAMFZ-UHFFFAOYSA-N 425.535 4.444 0 50 IIAA O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)[C@@H](c1ccccc1)C1CCCCC1 28818629 RMFOYNMWESQGBZ-SANMLTNESA-N 433.596 4.486 0 50 IIAA in-vitro CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3cccc(F)c3)[C@@H](c3ccsc3)C2)c1 170618412 HOHCRYVLFAHDPR-HXUWFJFHSA-N 443.525 4.250 0 50 IIAA CC(C)[C@@H](NC(=O)CCCCCn1cnc2ccccc2c1=O)c1nc2ccccc2[nH]1 223215340 RCWLUZKVTBOAEZ-HSZRJFAPSA-N 431.540 4.347 0 50 IIAA Cc1c(C(=O)NC[C@@H]2C[C@H]3C=C[C@H]2C32CC2)sc2ncnc(NCCc3ccccn3)c12 257371898 QHVHSXWKSAGVHT-YQVWRLOYSA-N 445.592 4.381 0 50 IIAA CN(C(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)c1ccc(N2CCOCC2)nc1 754593761 BOXJFHJMAPXFJA-WZGNDQMWSA-N 448.405 4.005 0 50 IIAA Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)c1cncc(-c2ccc3c(c2)CCO3)c1 770474588 BPSIMDRRYLTHLE-ILBGXUMGSA-N 425.532 4.440 0 50 IIAA CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)CNc1ccccc1CCC(F)(F)F 1875260990 LZWRSRUPGPDZND-UHFFFAOYSA-N 427.854 4.344 0 50 IIAA C[C@@H]1CCc2cc(F)cc3c(=O)c(-c4nc(-c5cc(OCC(F)F)ccn5)no4)cn1c23 1875333291 MKAFMXMRVRHEGE-LLVKDONJSA-N 442.397 4.404 0 50 IIAA CCN(CC)c1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C[C@H]2CC(=O)NC2=O)cc1 2325738702 DYHIKQOLNJOHEB-INIZCTEOSA-N 447.457 4.009 0 50 IIAA CO[C@H](C)CNC(=O)c1ccc(-c2ccc3[nH]c(O)c(-c4cccs4)c(=O)c3c2)cc1 2356165692 GNBRBKDGWPAIHY-CQSZACIVSA-N 434.517 4.394 0 50 IIAA Cc1cc(NC(=O)c2ccc(Cl)c(Cl)c2)cc(C)c1OCC(=O)N1CCOCC1 643217 BKUARHAUYBXOJH-UHFFFAOYSA-N 437.323 4.100 0 50 IIAA Cc1ccccc1OCc1nnc(SCC(=O)c2ccc(Br)cc2)n1C 679540 ZZQZTTMDVLNVSZ-UHFFFAOYSA-N 432.343 4.440 0 50 IIAA CCOc1ccc(NC(=O)c2c(NC(=O)CCC(=O)O)sc3c2CC[C@@H](C)C3)cc1 722409 GKLUOXBVSBKOCK-CYBMUJFWSA-N 430.526 4.327 0 50 IIAA Cc1c(Cl)cccc1N(CC(=O)NCc1ccccc1)S(=O)(=O)c1ccccc1 972289 GYYZCIWRVMNIFV-UHFFFAOYSA-N 428.941 4.160 0 50 IIAA COc1cccc(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 1152568 KXTOOKOCQGCVQM-KRWDZBQOSA-N 440.521 4.281 0 50 IIAA COc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccc(C)s3)c3ccccc32)cc1OC 2854513 MYWWVDQQUBRXNC-DEOSSOPVSA-N 437.517 4.081 0 50 IIAA CC1(C)Cc2nc3sc4c(SCC(=O)Nc5nccs5)ncnc4c3cc2CO1 2876927 ICFQIHMBNBSTRP-UHFFFAOYSA-N 443.579 4.278 0 50 IIAA O=C(c1cccs1)N1CCOc2ccc(CN3CCC(Oc4cccnc4)CC3)cc2C1 11785605 DXKBLBARDFINCK-UHFFFAOYSA-N 449.576 4.221 0 50 IIAA O=C(NCCCc1ccncc1)[C@H]1CC12CCN(C(=O)c1ccc(C(F)(F)F)cc1)CC2 11786638 HYNYABAXQSXPEF-HXUWFJFHSA-N 445.485 4.092 0 50 IIAA Cc1onc(-c2ccccc2)c1C(=O)NC[C@@H]1Cc2cc(Cl)cc(-c3cnccn3)c2O1 12049537 KQJWEKXPUJLABS-SFHVURJKSA-N 446.894 4.494 0 50 IIAA CCOc1cc(CN2CCC(n3nccc3NC(=O)c3ccccc3C)CC2)ccc1O 12208765 BFBYVKDIEQKJFU-UHFFFAOYSA-N 434.540 4.385 0 50 IIAA CN(C[C@@H]1CCCCN1C)C(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1 12315579 BULBOBKHERWKQW-IBGZPJMESA-N 430.980 4.068 0 50 IIAA COc1ccc(C(=O)N2CCCC[C@@H]2C(=O)Nc2cccc(-c3nnc(C)s3)c2)cc1 12717850 YXBRWPXJRTXJHA-HXUWFJFHSA-N 436.537 4.156 0 50 IIAA COc1ccc(CN2CCc3sccc3C2)cc1OC[C@H](O)CN1CCCCCCC1 14955908 BAOGVFBCVGCISF-JOCHJYFZSA-N 444.641 4.321 0 50 IIAA Cc1cc(CN[C@@H]2CCc3c(sc4ncn(CCCc5ccccc5)c(=O)c34)C2)on1 15006564 NEIOKCHFVSFPCJ-GOSISDBHSA-N 434.565 4.034 0 50 IIAA O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)n1nnc2ccccc21 16213603 VIRYLBLTYBDACV-QBFSEMIESA-N 449.470 4.409 0 50 IIAA COc1ccc(-n2ccc3c(cnc4c(-c5ccc(F)cc5)c(C)nn43)c2=O)c(OC)c1 19821347 PKTHIWYFCMFHPI-UHFFFAOYSA-N 430.439 4.165 0 50 IIAA CCN1CCC[C@H](N2CCC(Oc3cc(Cl)ccc3C(=O)N3CCCCC3)CC2)C1 23359882 UUSXBMHOJNAKPE-FQEVSTJZSA-N 434.024 4.294 0 50 IIAA Cc1ccc(Nc2cc(N3CCN(C(=O)Nc4ccc(F)cc4F)CC3)nc(C)n2)cc1 67629744 YGKQAYCXNOSVOD-UHFFFAOYSA-N 438.482 4.469 0 50 IIAA O=C(NCc1cccc(Cl)c1)c1ccc(Cn2ccn3nc4c(c3c2=O)CCCC4)cc1 169760234 KFTVVAURZDPBQA-UHFFFAOYSA-N 446.938 4.007 0 50 IIAA CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3cccc(F)c3)[C@H](c3ccsc3)C2)c1 170618411 HOHCRYVLFAHDPR-FQEVSTJZSA-N 443.525 4.250 0 50 IIAA CO[C@H]1C[C@@H](c2nc(-c3cccnc3)c[nH]2)N(C(=O)c2cnc(-c3ccccc3)s2)C1 170683013 XRALFARBWRBXHX-HKUYNNGSSA-N 431.521 4.197 0 50 IIAA O=C1N[C@]2(CCCc3ccccc32)C(=O)N1CN1CCC[C@H]1c1nc2ccccc2s1 241135446 JPJLZZSFOAINIP-CYFREDJKSA-N 432.549 4.174 0 50 IIAA C[C@@]1(c2ccccc2)C[C@@H]1NC(=O)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 743084618 RWVNNNPBXLHIAY-URXFXBBRSA-N 434.565 4.498 0 50 IIAA c1cc(CN2CCc3nc[nH]c3[C@@H]2c2cccnc2)cc(OCCCN2CCCCC2)c1 1506430797 YIUZFPMVRRGCHP-SANMLTNESA-N 431.584 4.207 0 50 IIAA CC(=O)N(C)Cc1cccc(NC(=O)[C@H](CNC(=O)OC(C)(C)C)c2ccc(F)cc2)c1 1875261576 WLHQTIPIRULAGA-OAQYLSRUSA-N 443.519 4.051 0 50 IIAA Cc1ccc(Br)cc1-c1nc([C@H]2OCCc3ccccc32)nn1CCCO 1875348137 YKDGUSPYZGAHEG-IBGZPJMESA-N 428.330 4.061 0 50 IIAA NC(=O)c1c(C2CCCCC2)csc1NC(=O)Cc1cccc(N2CCCC2=O)c1 2325750034 WVCCISSRFZVEHC-UHFFFAOYSA-N 425.554 4.203 0 50 IIAA CCOc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2ccc(Br)cc2)cc1 708951 PFPJXYAVOUUZMM-GOSISDBHSA-N 446.370 4.279 0 50 IIAA O=C(NCc1cccnc1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl 825555 NICGVJLFFVHZSG-UHFFFAOYSA-N 431.805 4.394 0 50 IIAA COc1ccc(-c2nnc(SCC(=O)O)n2-c2cccc(C(F)(F)F)c2)cc1OC 1060257 LOMKQJHGFDZSCK-UHFFFAOYSA-N 439.415 4.147 0 50 IIAA COC(=O)C1=CN(c2cccc(C)c2)C=C(C(=O)OC)C1c1ccc(OC)c(Cl)c1 2879819 GEOUCSGZWJHVOQ-UHFFFAOYSA-N 427.884 4.375 0 50 IIAA Cc1ccc(N2C(=O)N[C@@](NC(=O)c3ccc(C(C)(C)C)cc3)(C(F)(F)F)C2=O)cc1C 8445420 SAVVMRKNDGTBRI-JOCHJYFZSA-N 447.457 4.346 0 50 IIAA O=C(NC[C@@H]1CCCO1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2 8660817 RQFZLFHJMVVECP-OFQRWUPVSA-N 428.842 4.106 0 50 IIAA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O 13027898 RMVWMINFIXUFJJ-HZPDHXFCSA-N 429.494 4.206 0 50 IIAA COC(=O)c1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)sc(C)c1-c1ccc(OC)cc1 17097510 ZXECJYSADASNSH-CVEARBPZSA-N 431.510 4.348 0 50 IIAA CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cccnc1Cl 17097749 JKKGLGFTPLIYBT-UHFFFAOYSA-N 431.949 4.273 0 50 IIAA CC1CCN(Cc2csc(NC(=O)[C@H](c3ccccc3)N3CCCCC3=O)n2)CC1 110895945 BPYZBSWAWDLVMS-NRFANRHFSA-N 426.586 4.067 0 50 IIAA Cc1csc(SCc2c(C(=O)N3CC[S@](=O)C[C@H](C)C3)oc3ccccc23)n1 225461131 IDCWWDYPNSRRKU-QYSRSOONSA-N 434.608 4.331 0 50 IIAA CCOC(=O)c1ccccc1NC(=O)[C@H]1CC[C@H](Cn2cnc3ccccc3c2=O)CC1 238899403 GHWZERDUGIUPIR-IYARVYRRSA-N 433.508 4.018 0 50 IIAA C[C@H](CN1CCO[C@@H](c2nccs2)C1)C(=O)c1ccccc1NC(=O)OC(C)(C)C 240465886 GBCXJLBAJTWJGL-CRAIPNDOSA-N 431.558 4.382 0 50 IIAA COc1ccc2c(C)nc(N3CCC(C(=O)N(C)CCOc4ccc(C)cc4)CC3)nc2c1 299769501 NLRAKNBCLGAMHK-UHFFFAOYSA-N 448.567 4.009 0 50 IIAA Cc1nn(Cc2ccccc2)c2ncc(NC(=O)Nc3ccc4ccc(=O)n(C)c4c3)cc12 1875263200 YENUOPFHFFWODB-UHFFFAOYSA-N 438.491 4.284 0 50 IIAA Cc1cncc(C(=O)N2CC([C@H]3CCCCN(C(=O)c4cc5c(F)cccc5[nH]4)C3)C2)c1 1875360894 NGJGMYXUSQFSRB-KRWDZBQOSA-N 434.515 4.025 0 50 IIAA O=C(NC(=S)Nc1ccc(F)c(Cl)c1)c1cccc(I)c1 678936 OVIDPYOTHPCJHR-UHFFFAOYSA-N 434.661 4.211 0 50 IIAA CCOc1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 817022 HZNIJFIATBTVER-UHFFFAOYSA-N 442.512 4.367 0 50 IIAA COc1ccccc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1 1138739 HKQFUXUYDJXVEV-UHFFFAOYSA-N 436.961 4.311 0 50 IIAA CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(F)c(F)c2)sc2c1CC[C@H](C)C2 1142289 DSZBGQJTTWILCW-JTQLQIEISA-N 438.521 4.455 0 50 IIAA CC[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(OC)cc1)C2=O)C(=O)c1ccccc1 1159196 ZVJIQIVSBFRXNU-JOCHJYFZSA-N 443.455 4.314 0 50 IIAA COc1ccc(C(=O)[C@@H]2CCCN(C(=O)COc3ccc(Cl)cc3C)C2)cc1OC 12000050 YSPDEWQBTFUJFI-QGZVFWFLSA-N 431.916 4.166 0 50 IIAA COc1cc(CN2CCOc3ccc([C@H](O)Cc4ccccc4)cc3C2)cc(OC)c1OC 12131723 ITXBDTJDHXOMDP-HSZRJFAPSA-N 449.547 4.383 0 50 IIAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)c2ccccc2N(C)C)CC1 12299634 ZLGSZDHFTZGCEN-UHFFFAOYSA-N 428.960 4.434 0 50 IIAA COc1cccc(CNC(=O)CC[C@H]2CCCN(C(=O)c3ccc4ncccc4c3)C2)c1 12303850 BDRGJMYOIFFLIL-LJQANCHMSA-N 431.536 4.192 0 50 IIAA CN(C[C@H]1CCCCO1)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 12586227 IOAYDVDREFLQSZ-AREMUKBSSA-N 436.596 4.414 0 50 IIAA COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cnc(C)cn2)c1OC 12835543 BDGIKKUKKALYTC-HSZRJFAPSA-N 428.492 4.071 0 50 IIAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2C)cc1 13676899 YCNWESVVYXRDCA-UHFFFAOYSA-N 449.576 4.067 0 50 IIAA Cn1nc(C(F)(F)F)c(Cl)c1C(=O)Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1 13958327 AJOLEUMHFCWCBE-UHFFFAOYSA-N 427.858 4.466 0 50 IIAA O=C(Oc1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1)c1ccc(Br)cc1 17976119 XMELEKRXAGYRQJ-QZTJIDSGSA-N 428.282 4.348 0 50 IIAA O=C(COc1ccc2ccccc2c1)N1CCN(Cc2cccc(Br)c2)CC1 19790005 PQJDHKAQUYBDCY-UHFFFAOYSA-N 439.353 4.326 0 50 IIAA O=C(NC1CCCC1)c1ccc(OC2CCN(C(=O)c3ccncc3)CC2)c(Cl)c1 82039547 JHVPZCZKIIYZFI-UHFFFAOYSA-N 427.932 4.091 0 50 IIAA COc1ccc(-c2cc(N3CCC[C@@H](NC(=O)c4nccc5ccccc45)C3)[nH]n2)cc1 169753679 ALVXYUXGDZFFPB-LJQANCHMSA-N 427.508 4.032 0 50 IIAA C[C@H](NC(=O)CN1CCCC[C@H]1c1nc2ccccc2s1)c1ccc2c(c1)OCCO2 239439329 ZTVHNYJQXSQFLL-LPHOPBHVSA-N 437.565 4.472 0 50 IIAA C[C@H](OC(=O)c1cc(-c2cccnc2)n(-c2ccccc2)n1)C(=O)N[C@@H]1CCCC[C@H]1C 240668025 HLYQJNFNJRUQHT-LVCYWYKZSA-N 432.524 4.175 0 50 IIAA COCCn1ccc2c(OCC(=O)N[C@@H]3CCCc4c3[nH]c3ccc(OC)cc43)cccc21 263587993 NURMBFUHIOWEFK-JOCHJYFZSA-N 447.535 4.350 0 50 IIAA Cn1ncc(C(=O)NCc2ccc3c(c2)CN(C(=O)OC(C)(C)C)C3)c1Cc1ccccc1 770733161 SWQUKWRVXJWGNQ-UHFFFAOYSA-N 446.551 4.192 0 50 IIAA Cc1ccc(N2CCC[C@@H]2COC(=O)CCc2nc(-c3ccc(C(C)C)cc3)no2)nn1 1343330297 HUAYHJCEPUTVII-HXUWFJFHSA-N 435.528 4.103 0 50 IIAA NC(=O)[C@H](NC(=O)C(F)(F)c1cscc1Br)c1ccc2ccccc2c1 2325877488 RZLUJTLFWMNROO-OAHLLOKOSA-N 439.281 4.098 0 50 IIAA CN(C1=NS(=O)(=O)c2ccccc21)c1ccc(OC(=O)c2ccccc2Cl)cc1 1059259 FJDSLUPZPZTKOD-UHFFFAOYSA-N 426.881 4.145 0 50 IIAA Cc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1C 1173602 DSESQDDVTXPFCR-UHFFFAOYSA-N 426.513 4.272 0 50 IIAA O=C(CS[C@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O)Nc1ccc(F)cc1 2861488 LZHPWSXMOJHNFF-HNNXBMFYSA-N 427.284 4.136 0 50 IIAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3SC)cc2)cc1 2875256 VOCFSVNZGPASKV-UHFFFAOYSA-N 442.562 4.495 0 50 IIAA COc1ccc(-c2n[nH]cc2CN(C)C[C@@H]2CCCN(CCc3ccccc3OC)C2)cc1 11819703 LELLUXQOOMUSBO-NRFANRHFSA-N 448.611 4.480 0 50 IIAA COc1cc(CN2CCC3(CC2)C[C@H]3C(=O)NCCC2=CCCCC2)cc2c1OCO2 12167154 BVQOZWCYWLFITE-FQEVSTJZSA-N 426.557 4.033 0 50 IIAA CCc1nnc(SCC(=O)N[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccccc2C)o1 12314371 NTKBDXRGFMHRKQ-MRXNPFEDSA-N 425.558 4.048 0 50 IIAA CCn1cc(CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)nc3ccccc23)c(C)n1 17095844 NUXVMOVCHAVXSQ-UHFFFAOYSA-N 428.492 4.128 0 50 IIAA CCn1cc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(-c4ccccc4OC)c3n2)cn1 20615040 SRPSJZRYOBNQGH-UHFFFAOYSA-N 429.452 4.273 0 50 IIAA Cc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cnc3ccccn3c2=O)c1 20908655 UHFVTPXABNIVBZ-VWLOTQADSA-N 434.499 4.272 0 50 IIAA CCc1c(C)nc(-c2ccc(Cl)cc2)n(CC(=O)Nc2ccc(OC)c(OC)c2)c1=O 169760390 RBARWJRYSXCDPD-UHFFFAOYSA-N 441.915 4.090 0 50 IIAA O=C(Nc1ccccc1NS(=O)(=O)c1ccc(F)cc1)c1ccc(-c2cc[nH]n2)s1 225458401 KHYQRJNUEVLENB-UHFFFAOYSA-N 442.497 4.330 0 50 IIAA Cc1cnc(-n2ncc(C(=O)N(C)[C@H](C)c3ccon3)c2C2CC2)nc1-c1cccs1 299795706 LWCUVSAZYZLZGC-CQSZACIVSA-N 434.525 4.398 0 50 IIAA CC(C)(C)OC(=O)NCc1cc(C(=O)N=c2cc(-c3ccc4ncccc4c3)o[nH]2)co1 1875261771 BLYNBZXKSITZBS-UHFFFAOYSA-N 434.452 4.182 0 50 IIAA CCc1cccc(CC(=O)NCC(C)(C)Cn2cc(COc3cc(F)cc(F)c3)nn2)c1 1875320143 INVYEWASINCWHM-UHFFFAOYSA-N 442.510 4.083 0 50 IIAA COc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)cc1OC 881564 XDUZYUGFWQNLBN-UHFFFAOYSA-N 449.488 4.344 0 50 IIAA CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1 1049220 LQLFKRMLZRTVAZ-UHFFFAOYSA-N 428.941 4.342 0 50 IIAA Cc1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 1163853 RJOGFAHXVFJNCF-UHFFFAOYSA-N 428.941 4.478 0 50 IIAA Cc1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1 1211355 VIPXLWNGZDNITH-HSZRJFAPSA-N 441.487 4.154 0 50 IIAA biogenic,in-vitro Cc1cccc(C)c1N1CCN(C(=O)c2cc3cc(Br)ccc3oc2=O)CC1 1926027 IUCPFVLRMLONNA-UHFFFAOYSA-N 441.325 4.135 0 50 IIAA CCOc1cc(C(=O)NC(=S)NC2C3CC4CC(C3)CC2C4)cc(OCC)c1OCC 8904592 QQUDOFSNRKKASY-UHFFFAOYSA-N 446.613 4.312 0 50 IIAA O=C(NC[C@H]1CCC2(CCN(Cc3ccncc3)CC2)O1)c1ccc(-c2ccco2)cc1 11790823 BXSCVVPHUJFXAR-HSZRJFAPSA-N 431.536 4.285 0 50 IIAA COc1cc(OC)c(OC)cc1CN(C)C[C@@H]1CCCN(CCc2ccccc2F)C1 11843239 OKCRNVPJYIMWSF-IBGZPJMESA-N 430.564 4.238 0 50 IIAA CCN1C(=O)N(C)C(=O)C12CCN(Cc1cccc(Oc3ccc(Cl)cc3)c1)CC2 14748359 ARZRFAJIFZPTMT-UHFFFAOYSA-N 427.932 4.381 0 50 IIAA COc1ccc(CN2CCN(C(=O)c3ccc(F)cc3)CC2)cc1OCc1ccccc1 19790204 JACNKBQUWGZYHN-UHFFFAOYSA-N 434.511 4.371 0 50 IIAA COc1ccc([C@H]2Cn3nnc(-c4nc(-c5ccc(OC(C)C)cc5)no4)c3CO2)cc1 169758376 COKUNOWZCXQDMS-HXUWFJFHSA-N 433.468 4.062 0 50 IIAA Cc1ccc([C@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2C(=O)c2cccs2)s1 241961348 URQAEGACZQTDDW-QGZVFWFLSA-N 445.591 4.481 0 50 IIAA Cc1cc(N2CCC(NC(=O)N3CCC(c4ccc(Cl)cc4)CC3)CC2)nc(C)n1 483145109 FLGLSUYPXARDJV-UHFFFAOYSA-N 427.980 4.305 0 50 IIAA COc1ccc(Oc2ccc(S(=O)(=O)N3CCN(C)C[C@@H]3c3ccccc3)cc2)cc1 1309016340 GKISFMROBMPRRD-XMMPIXPASA-N 438.549 4.165 0 50 IIAA CCN(CC)CCO[C@@H]1CCN(C(=O)Cn2c(-c3ccc(C)cc3)csc2=S)C1 1875261658 IPIOVZMETMOYQN-LJQANCHMSA-N 433.643 4.214 0 50 IIAA CS(=O)(=O)c1ccc(-c2noc([C@@H]3C[C@H]3c3ccc(Br)cc3)n2)cc1F 2325819883 SXOTWDGBLVSIQH-UONOGXRCSA-N 437.290 4.313 0 50 IIAA CN(C)c1ccc(-c2nc(-c3occ4c3CCOC4)n(C[C@H]3CCCCO3)n2)c(F)c1 2325839798 FOPFXCYTQVADSE-QGZVFWFLSA-N 426.492 4.052 0 50 IIAA COc1ccc(OC)c(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3C)c3ccccc32)c1 793335 XOAQCBGVNSMZPI-SANMLTNESA-N 431.488 4.020 0 50 IIAA COc1ccccc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 1072968 CZJQRXKPQSQJQX-UHFFFAOYSA-N 444.940 4.491 0 50 IIAA CCOC(=O)c1ccc(NC(=O)CSc2nc(N)c3c4c(sc3n2)CCCC4)cc1 1761447 DEBBIUWABDVSGL-UHFFFAOYSA-N 442.566 4.060 0 50 IIAA CCOC(=O)c1ccc(NC(=O)c2cc3c(n(-c4ccc(C)cc4)c2=O)CCCC3=O)cc1 2840614 YCNVGKGUFYRTLA-UHFFFAOYSA-N 444.487 4.094 0 50 IIAA CC(C)CNS(=O)(=O)c1ccc(CCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 2845624 UMUZPJQQSXUWEG-UHFFFAOYSA-N 428.476 4.211 0 50 IIAA COc1cc(C=O)ccc1OCCCOc1ccc(C)cc1I 2983722 UJILDLJYQWERQN-UHFFFAOYSA-N 426.250 4.269 0 50 IIAA CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(F)cc4)[C@H]3C2=O)cc1 100722364 CLDHLEJEAVKJKI-XPWALMASSA-N 432.451 4.276 0 50 IIAA CCc1ccc(NC(=O)C[C@H]2Cn3nc(SCc4ccc(C)cc4)nc3NC2=O)cc1 1848442444 PRPXNYHWZPOXNG-SFHVURJKSA-N 435.553 4.038 0 50 IIAA C[C@@H](Cc1nc(-c2ccccc2)no1)NC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F 1875253997 ADALEQZCFZCQHQ-AWEZNQCLSA-N 441.413 4.302 0 50 IIAA