smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(C#CCN1CCOCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1 12352732 QTRVZMFRXOALDJ-UHFFFAOYSA-N 440.866 2.835 30 1 IFEF O=C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNS(=O)(=O)c1cccc2ccccc12 27424682 OUJSKEQQBPYQMY-GOSISDBHSA-N 435.505 2.526 30 1 IFEF C[C@]1(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)NC(=O)NC1=O 587883307 FRXPHKUJLRCMST-OAQYLSRUSA-N 430.291 2.758 30 1 IFEF C#CCN1C(=O)[C@H](C(=O)OCC)[C@]2(NCCc3c(Cl)cc(Cl)cc32)c2cccnc21 963121450 LNANKFOTQPKYJM-GCJKJVERSA-N 444.318 2.937 30 1 IFEF C=C1C(=O)O[C@@H]2[C@@H]1C[C@@H]1O[C@]1(COC(C)=O)CCC=C(C)[C@H](O)CC=C(C)[C@H]2OC(C)=O 2356641617 VSTYNZDFMUKSDB-VCVMTHIISA-N 448.512 2.544 30 1 IFEF C=CCc1nc(/C=C/C)c2ncn([C@@H]3O[C@@]4(CO)CO[C@@H]3[C@@H]4OCc3ccccc3)c2n1 72180063 HLTWZNUIOKTZEM-VQRJGDBKSA-N 434.496 2.832 30 1 IFEF O=C(C1CCC1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C#CC4(O)CCCC4)cc3)[C@@H]2C1 95875521 MUNJTUOUULIUGC-SDHOMARFSA-N 436.596 2.894 30 1 IFEF N#C[C@H](Cc1ccc(-c2cnn(C3CCOCC3)c2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 219318015 BPAHCPXZVBMFNE-USKVXJDGSA-N 437.519 2.732 30 1 IFEF CC(C)(C)OC(=O)N1CC[C@]2(N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)[C@H](C=O)C1 962776050 ZZVTVSRYTYQTFD-UVFQYZLESA-N 426.435 2.984 30 1 IFEF CC(C)C[C@H](NC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1)C(=O)NCC#N 82065394 CVKMPTBIMMVRSQ-KRWDZBQOSA-N 426.348 2.879 30 1 IFEF CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)NC[C@@H](F)[C@H](O)C(C)C 1772587863 ZVCPDKYBRFNEPS-YLJYHZDGSA-N 439.495 2.592 30 1 IFEF CCNC(=O)c1cnc(-n2ncc3cc(C#N)cnc32)cc1Nc1cnn(CC(F)F)c1 1772618918 NHQDSFFPKOOMSV-UHFFFAOYSA-N 437.414 2.642 30 1 IFEF C=C([C@H](CC=C(C)C)O/C=C(/C)C(C)=O)[C@H]1[C@H](OC(C)=O)C(=O)[C@@]2(C)O[C@H]2[C@@H]1OC(C)=O 59588426 URBRCDNEUMJWBP-XFMFEVIJSA-N 448.512 2.997 30 1 IFEF biogenic,in-vitro CCc1ncnc(-c2ccc(C(=O)N3CCNCC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 148576833 BXOVUYYOEDDRHM-UHFFFAOYSA-N 446.942 2.782 30 1 IFEF CC(=O)O[C@H]1C[C@@]2(C)[C@H](C[C@H]1OC(C)=O)C(=O)C=C1[C@@H]2CC[C@]2(C)[C@H](C(C)=O)CC[C@]12O 2356465374 PPQOLCWGCYDGMD-FJHKMUSESA-N 446.540 2.922 30 1 IFEF CCC[C@@H]1CC=C(C)C(=O)CC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)O1 2356708691 YSNFMBLAIYADSY-HKBOAZHASA-N 440.540 2.726 30 1 IFEF CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CC1CC1)O2 95700128 YPQAGKNPQGULSC-JBYIUTFZSA-N 441.572 2.568 30 1 IFEF CN(CCO)Cc1ccc(Nc2nccc(-c3cnc(N4CC[C@H](F)C4)c(C#N)c3)n2)cn1 1772629405 JOPZYMVVPBJUBQ-SFHVURJKSA-N 448.506 2.521 30 1 IFEF C[C@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@@H]1C(=O)c1c(O)c([C@@]2(O)C=CC(=O)CC2)cn(O)c1=O 2356792919 GYLHMOAJBSMIAM-VOFVFQFWSA-N 427.497 2.955 30 1 IFEF C=C(C)[C@H](O)CC[C@]1(C)Oc2cc3c(c4c2[C@@H]2[C@H](O4)[C@](C)(O)CC[C@H]21)CN(CCO)C3=O 2356816894 DFGYWVNOFLPOGF-BFQSWKOUSA-N 443.540 2.509 30 1 IFEF N#Cc1cccc(CC(=O)Nc2cncc(C(=O)c3cn(C4COC4)c4ncncc34)c2)c1 169707778 LARLGNVOGXFAEL-UHFFFAOYSA-N 438.447 2.681 30 1 IFEF CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@]12CO2 299814568 QKRIPMSYZDZZOI-PYYGYTMVSA-N 430.582 2.606 30 1 IFEF Cc1cc(CN2C(=N)N[C@]3(C2=O)c2cc(C#N)ccc2C[C@@]32C[C@H](C)[C@@H](O)[C@H](C)C2)ccn1 473198558 NGEOZBVZQJWSEI-ORUDOBAUSA-N 443.551 2.993 30 1 IFEF O=C(O)CNC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897550 JAZDBCLLBWSULD-UHFFFAOYSA-N 425.293 2.580 30 1 IFEF C=C(O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O)[C@H]1OC)[C@H](C=CC=CC=CC(=O)CC)OC(=O)CC 2356627991 DEDMDFCQZZPYIF-JZLZWLRHSA-N 438.517 2.622 30 1 IFEF CC(=O)O[C@H]1CC[C@]2(C#N)[C@H]3CC[C@]4(C)[C@@H]([C@H]5C=CC(=O)O5)CC[C@@]4(O)[C@@H]3CC[C@@]2(O)C1 2356736039 SHENECVDVUHQOP-FGYXISAUSA-N 443.540 2.792 30 1 IFEF C=C1[C@H](O)[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@H]1CC3 102893829 FHLUNOXZZMCXBM-UEOABVAHSA-N 441.480 2.993 30 1 IFEF COC(=O)[C@](O)(C[C@@H]1C(=O)C(=C(O)[C@H]2[C@H]3CCCC[C@H]3C=C[C@H]2C)C(=O)N1C)C(C)C 2356846490 OOKXMRDAXRRXJF-CTANAXMRSA-N 433.545 2.787 30 1 IFEF COc1ccc([P@](=O)(OCC(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1 11687976 YYRRVFYCIQQYHU-JWRCQZCYSA-N 426.356 2.728 30 1 IFEF CCCCCCCC[C@@H](C(=O)N[C@H]1CCCCN(CCOC)C1=O)[C@H](C)C(=O)NO 14299654 TZBWHAVQMPRLJF-OTWHNJEPSA-N 427.586 2.638 30 1 IFEF C[C@@]1(CCC(=O)Nc2c(O)ccc(C(N)=O)c2O)C(=O)C=C[C@]23C[C@H]4C[C@H](O[C@]4(C)C2)[C@H]31 102893745 KUDPXYYGDAJFNU-IVPQAOOCSA-N 440.496 2.634 30 1 IFEF CC(=O)O[C@@H]1C[C@@H]2C(=O)C=C3[C@H](CC[C@]4(C)[C@H](C(C)=O)CC[C@]34O)[C@]2(C)C[C@H]1OC(C)=O 2356465373 PPQOLCWGCYDGMD-DWROGPCQSA-N 446.540 2.922 30 1 IFEF Cc1cc(COc2ccc(CN3[C@H](C(=O)NO)CCS3(=O)=O)cc2)c2ccccc2n1 3817886 JHHLVVDASBMHIL-NRFANRHFSA-N 441.509 2.532 30 1 IFEF CCOC(=O)[C@@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)c1ccc(CC(C)C)cc1 28642700 UAODFZQNTNWKTN-DBVUQKKJSA-N 434.602 2.957 30 1 IFEF Cc1ccc(-c2cc(CN(Cc3ccccc3)[C@@H](CCCN=C(N)N)C(N)=O)no2)cc1 29564322 ZEKPLXSHFVAEFO-NRFANRHFSA-N 434.544 2.560 30 1 IFEF CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(C(F)(F)F)c1)NCC(=O)N1CCC[C@H]1C#N 40913871 PYKXLSJPWBEPRX-KSZLIROESA-N 436.478 2.950 30 1 IFEF CO[C@@H]1[C@@H](C)C[C@@]2(Cc3ccc(C#N)cc3[C@]23NC(=N)N(C[C@@H]2CCCO2)C3=O)C[C@H]1C 473198063 RRWJBJFMOGIAEN-PNDZDQPKSA-N 436.556 2.923 30 1 IFEF CC(C)CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N([C@@H](C)c4ccccc4)C(=O)[C@H]3CC[C@@H]12 102377306 FKTMMRPUBKKEBV-RLAULJQYSA-N 428.529 2.529 30 1 IFEF COc1ccc(NC(=O)CO/N=C(\C)C2=C(O)c3ccccc3S(=O)(=O)N2C)cc1 103265487 VZMAJIIOOANQPY-LPYMAVHISA-N 431.470 2.587 30 1 IFEF CC(C)(C)c1cc(C(=O)N2CCN(c3nccnc3C#N)CC2)n(Cc2ccccc2)n1 45187933 DSVZIDXLKKIFLU-UHFFFAOYSA-N 429.528 2.853 30 1 IFEF CC(C)(C#Cc1ccc(N2CCOc3ncnc(N)c3C2=O)cc1C(F)(F)F)CC(=O)O 1857638448 BPYDTFSHLPVZJD-UHFFFAOYSA-N 448.401 2.969 30 1 IFEF C[C@@H]1CN(c2ncnc3[nH]ccc23)CCN1/C(=N\c1cccc(Br)c1)NC#N 45284009 ZQWSKCMUBPPXNS-CYBMUJFWSA-N 439.321 2.989 30 1 IFEF CCCCCCCCCCCCOCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O 96917244 YSDPBQKPLINJOX-XUVXKRRUSA-N 426.554 2.615 30 1 IFEF Cn1c(CO)nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Br 587890226 WLEQAUNEJVURQG-UHFFFAOYSA-N 431.117 2.692 30 1 IFEF O=C(O)c1ccc(-c2c(C#Cc3ccccn3)nc3c(N4CCOCC4)ccnn23)cc1 1772615957 HJFZAWTUUKUESF-UHFFFAOYSA-N 425.448 2.726 30 1 IFEF C=CC(C)(C)c1[nH]c2c(C[C@@H](O)C(C)(C)OC)cccc2c1C=C1NC(=O)[C@@H](C)NC1=O 2356441138 GLTPMFUAKYLYRX-AUUYWEPGSA-N 439.556 2.935 30 1 IFEF CC1(C)C(=O)N(c2ccc(C#N)c(I)c2)C(=S)N1CCCCO 2007483 COLBUQNTUDHMHF-UHFFFAOYSA-N 443.310 2.647 30 1 IFEF CCO/N=C1\C[C@@H](NC)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 66066405 REJKDMLGFDEVFK-AZFWPXOISA-N 434.443 2.503 30 1 IFEF COc1ccc(CCN(CCCS)S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1 95560125 AFXVMBHLZCFVDO-UHFFFAOYSA-N 443.612 2.652 30 1 IFEF C[C@H](O)C#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)c4cccc(F)c4)C[C@@H]23)cc1 95875178 IZBXPEVARCFFTA-MGKKLRQFSA-N 436.527 2.623 30 1 IFEF O=C(NO)c1ccc(CN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)cc1 1857644510 AHBZRNHYXZOOBT-UHFFFAOYSA-N 431.448 2.592 30 1 IFEF N#CC1CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1 1857754428 GWTFJTMAIBMVQU-UHFFFAOYSA-N 435.503 2.808 30 1 IFEF C=C1CC[C@H](C(C)C)[C@@H]2[C@@H]1[C@H]1O[C@H]2[C@](C)(OC(C)=O)CC[C@H](OC(C)=O)[C@@](C)(O)[C@H]1O 2356853901 RKNQWBAASSKBBV-KOUGKGGMSA-N 438.561 2.768 30 1 IFEF N#Cc1c2n(c3c(N4CCN(CCc5ccc([N+](=O)[O-])cc5)CC4)ncnc13)CCCC2 13559631 NWDZIFVRECEPHK-UHFFFAOYSA-N 431.500 2.912 30 1 IFEF CCN(CC)C1CCN(Cc2cc(C#CCO)cc(I)c2O)CC1 95921234 IDHNPNUDNMDQEU-UHFFFAOYSA-N 442.341 2.647 30 1 IFEF in-vitro O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccc(F)cc3)c(=O)c3ccccc32)cc1 1857555339 DMASTJYWACUSHW-UHFFFAOYSA-N 433.439 2.712 30 1 IFEF CC(=O)c1ccc(N2CCN(C3=C(Cl)C(=O)c4c(O)ccc(O)c4C3=O)CC2)cc1 1637742 IQNZOWUEOIMJSK-UHFFFAOYSA-N 426.856 2.952 30 1 IFEF C=CCN1CCN(C(=S)SCCSC(=S)N2CCN(CC=C)CC2)CC1 212320316 RFGBZEDOFGEBIM-UHFFFAOYSA-N 430.734 2.630 30 1 IFEF CC(=O)c1ccc2c(c1)[C@@]1(C(=O)C=CN(C)[C@H]1C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962631888 QYRWDACYSRGTPX-IGMHASDESA-N 428.485 2.748 30 1 IFEF C=C[C@@]1(C)[C@H](C(=C)COC(C)=O)[C@H](OC(=O)C(C)C)[C@H]2[C@@H](C)C(=O)O[C@H]2[C@H]1OC(C)=O 2356536600 ZAKFTJGESDMPOC-AIUSVLRYSA-N 436.501 2.605 30 1 IFEF O=C1Nc2ccc(F)cc2/C1=N\c1nc(NC2CC2)c2ncn([C@@H]3C=C[C@@H](CO)C3)c2n1 40564287 WFOCJQHTDPNHHP-BXUZGUMPSA-N 433.447 2.722 30 1 IFEF C[C@@H]1C[C@@H](C)CN(C(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccc(C#N)cc2)C1 82159645 RAXWSTQQWUAPRP-HLIPFELVSA-N 446.555 2.835 30 1 IFEF CC(=O)O[C@@H]1C2=C(C(=O)[C@H](OC(C)=O)[C@]3(C[C@@H]3C)C2=O)[C@]2(C)CCCC(C)(C)[C@H]2[C@@H]1O 504498825 LYZWFHSKOKHRBC-RUVJFDPUSA-N 432.513 2.532 30 1 IFEF biogenic Cc1n(CC(=O)N2CC[C@@]3(C)c4ccccc4N(C)[C@@H]23)cc[n+]1CC(=O)c1ccccc1 653781524 BNMJXHKHPKYGED-UIOOFZCWSA-N 429.544 2.933 30 1 IFEF C=CCNC(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(C=Cc4ccc(OC)cc4)cc3C(=O)N2C1 2356312028 RIVZMHALMLBOGB-AVRDEDQJSA-N 446.507 2.886 30 1 IFEF C=CC[C@@]12C[C@H](OC)[C@H](OC(C)=O)[C@@](OC)([C@H](c3cc(OC)c4c(c3)OCO4)[C@@H]1C)[C@@H]2O 2356337760 BXYAGWZSLYCQHT-IZMWKKKHSA-N 448.512 2.816 30 1 IFEF C#CCN1C(=O)[C@@H](C(=O)OCC)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cccnc21 587519276 XQRMMHRSQOPNQD-HFZDXXHNSA-N 444.487 2.980 30 1 IFEF C=C[C@]1(C)[C@H](OC(C)=O)[C@H]2OC(=O)[C@H](C)[C@H]2[C@@H](OC(=O)C(C)C)[C@H]1C(=C)COC(C)=O 523042311 ZAKFTJGESDMPOC-WSVZZGTRSA-N 436.501 2.605 30 1 IFEF biogenic C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1N(C)C(=O)[C@@H]2[N+](=O)[O-] 587750415 IBAPCQCMAGCDBS-ABCOOTEDSA-N 434.265 2.988 30 1 IFEF CNS(=O)(=O)c1cc(C)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587895600 DQZNMYZHILVXMG-UHFFFAOYSA-N 425.337 2.920 30 1 IFEF N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)NC3CC3)c(=O)n3ccccc23)CC1 95563393 VQOODHMEHSFDIY-UHFFFAOYSA-N 427.508 2.644 30 1 IFEF C=CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)cn1 217575433 XAFGLGFUYWBSKZ-PGICJIBASA-N 433.390 2.627 30 1 IFEF C=C(C)C(=O)O[C@@H]1[C@@H]2C(=C)C(=O)O[C@@H]2[C@H](OC(=O)C(C)=CC)[C@H](C)[C@@H]2C=CC(=O)[C@@]21C 2356661415 ADYQFXXSOZNASE-VVPVKSGASA-N 428.481 2.861 30 1 IFEF CC(C)(C)OC(=O)NC[C@H]1CCCN(C(=O)[C@@H]2CCC(=O)N2Cc2ccc(C#N)cc2)C1 169341620 YGKFCNKOAAXSLO-UXHICEINSA-N 440.544 2.813 30 1 IFEF Cn1c(=O)oc2cc(-c3ccc(C[C@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)ccc21 219297097 HSOUISMKPAKWDA-FBAVSBLXSA-N 434.471 2.629 30 1 IFEF COc1ccc(-c2cn(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)nn2)cc1 221935234 QWIFOJPZWBHDDP-VKDGWMQASA-N 442.523 2.634 30 1 IFEF C=C[C@]1(C)C=C2C(=O)C(O)=C3[C@@]4(C[C@H]4C[C@@H](OC(C)=O)[C@@]3(C)COC(C)=O)[C@@]2(O)CC1 2356743080 AIFYKUFNNUBOSA-NXSPSLAJSA-N 430.497 2.936 30 1 IFEF COc1ccccc1CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCC#N 82197290 KEKQNFYEHTYPJH-GOTSBHOMSA-N 449.551 2.886 30 1 IFEF CSCC[C@H](/N=C\c1c(O)nc(=O)n(-c2ccc(F)cc2)c1O)C(=O)OC(C)(C)C 1779666900 DPHFXTJPZDEZSW-PWKYRQDESA-N 437.493 2.665 30 1 IFEF CCOC(=O)O[C@H](C)OP(=O)(CCCN(O)C(C)=O)O[C@H](C)OC(=O)OCC 36410127 LSNFNCHCGMFVLR-DQZFZSHLSA-N 429.359 2.879 30 1 IFEF C=CCn1c(=O)c(NCc2ccc(C(=O)OC)cc2)c2n(c1=O)[C@H](c1ccccc1)CN2 82224348 JQHBYFIVZSTACH-IBGZPJMESA-N 432.480 2.610 30 1 IFEF CCOc1nc(C(=O)NCc2ccc(S(=O)(=O)c3ccccc3)cc2)cc(N)c1C#N 28888139 MLBLMGWBHRBJPT-UHFFFAOYSA-N 436.493 2.697 30 1 IFEF CNC[C@@H]1Oc2cc(C#CC3CCCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95569503 PTEAFCJBUOPAHG-SPEDKVCISA-N 434.602 2.606 30 1 IFEF CCN(CC)c1ccc(/N=C/c2c(O)n(-c3cc(OC)ccc3OC)c(=O)[nH]c2=O)cc1 169688760 HOVCGSPGLCOMBX-ZVHZXABRSA-N 438.484 2.845 30 1 IFEF Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(C#N)nn2)CC3)ccc2c1COC2=O 473136462 RUTKDKVBLISLHA-QFIPXVFZSA-N 447.539 2.743 30 1 IFEF NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3cccc(/C=C/c4ccc(O)cc4)c32)cc1 13470438 QWDDDJCUNVNKDY-QPJJXVBHSA-N 434.477 2.978 30 1 IFEF CCOC(=O)Nc1cc(N[C@H](C)/C(=N/O)c2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])c(N)n1 27198380 NOXYCTMZFJULIR-ZTVWPAPBSA-N 433.381 2.728 30 1 IFEF Cc1ccc2c(c1)/C(=N\c1nc(NC3CC3)c3ncn([C@@H]4C=C[C@H](CO)C4)c3n1)C(=O)N2 40564159 RAMKGHDFTJTBCT-DZGCQCFKSA-N 429.484 2.891 30 1 IFEF CCCc1nn(-c2ccc(F)cc2)c(O)c1/C=N/CCc1ccc(S(N)(=O)=O)cc1 103530464 XWFSAXHGWFEWTI-ZVHZXABRSA-N 430.505 2.979 30 1 IFEF CCc1ncnc(-c2ccc(C(=O)N3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 148809207 CGNXSGOKSFKHPY-UHFFFAOYSA-N 444.514 2.610 30 1 IFEF C=C(C)C(=O)O[C@H]1[C@@H]2C(=C)C(=O)O[C@@H]2[C@H](OC(=O)/C(C)=C\C)[C@@H](C)[C@@H]2C=CC(=O)[C@]21C 238744989 ADYQFXXSOZNASE-VNZGYNLZSA-N 428.481 2.861 30 1 IFEF COc1cc2c3c(c1)O[C@@](c1cc(C#N)c(=O)n(C)c1)(c1cc(F)ccc1O)[C@@H](C2)C3=O 587426186 AAGJWNQLQNVTJT-UUOWRZLLSA-N 432.407 2.801 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc([C@@H]2CC(=O)NC(=O)N2)c1 587882374 WPPYUCYGUBIHOU-SFHVURJKSA-N 430.291 2.974 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(N2CCOCC2)c([N+](=O)[O-])c1 587887500 PGMNUECFFZKUMU-UHFFFAOYSA-N 449.294 2.844 30 1 IFEF C#CCOc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3ccc(F)cc3)CCC[C@@H]2O)cc1 2356862512 VBRNCODDPFEERO-RTWAWAEBSA-N 425.460 2.625 30 1 IFEF Cc1cc(C)cc(NC(=O)Cc2ccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)c1 9860450 FTSQXTQDVCKPDD-OALUTQOASA-N 429.567 2.974 30 3 IFEF COc1ccc([C@@H]2C3=C(NN/C3=C3\C=CC=CC3=O)C(=O)N2Cc2ccco2)cc1OC 103756686 HITLOZDWPOFJTA-BTZCDPCDSA-N 431.448 2.691 30 3 IFEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)[C@@H]3C(=O)C[C@H](C4=CC(=O)O[C@H]4O)[C@@]3(C)CC[C@H]21 2356574989 WQQMELKXAHNDSO-IVRLYMJXSA-N 442.552 2.968 30 1 IFEF COC1=C/C(=C/c2c(C)[nH]n(-c3ccc(Br)cc3)c2=O)C=C([N+](=O)[O-])C1=O 15879031 VTUXBEHWKVCPHS-YRNVUSSQSA-N 432.230 2.894 30 3 IFEF Cc1cc(Nc2ncc(C#N)c(Nc3ccccc3C(N)=O)n2)ccc1N1CCN(C)CC1 53064448 WHORZAKGCVZZJV-UHFFFAOYSA-N 442.527 2.995 30 1 IFEF N#Cc1ccccc1CN1CCN(C(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)CC1 95583247 VMFIEICKINJMEH-UHFFFAOYSA-N 434.584 2.925 30 1 IFEF N#Cc1cnc(NC(=O)N2CCCc3cc(CO)c(C=O)nc32)cc1OCC(F)(F)F 1772601900 IYMOLTHMVKLSGU-UHFFFAOYSA-N 435.362 2.579 30 1 IFEF CC(C)Nc1cc(-n2ncc3cc(C#N)c(N)nc32)ncc1C(=O)NC[C@@H](F)C(C)(C)F 1772637903 DUJQELDSNGTVRC-MRXNPFEDSA-N 442.474 2.906 30 1 IFEF CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)C1CCC1)O2 95701221 VTVGPLBFHLLMOS-JBYIUTFZSA-N 441.572 2.712 30 1 IFEF C=C(C)C(=O)O[C@H]1C2=C(C)[C@H](OC(=O)/C(C)=C/C)C[C@@H](O)[C@]2(C)C[C@H]2OC(=O)C(=C)[C@H]21 238767761 BPBVUZPFTITSCM-FHUVBPDHSA-N 430.497 2.941 30 1 IFEF CC(C)=CC(=O)CC(C)=CCOc1ccc(CCNC(=O)C=CS(C)(=O)=O)cc1O 2356470281 VDGPSERXPLNDDM-UHFFFAOYSA-N 435.542 2.860 30 1 IFEF C=CC(C)(C)[C@]12C[C@H]3C(=O)NC(=Cc4c[nH]cn4)C(=O)N3[C@]1(C)N(OC)c1ccccc12 2356808502 YWDWMBXBEHKECF-WUMKDDEVSA-N 433.512 2.729 30 1 IFEF N[C@@H](CS)C(=O)Nc1ccc(NC(=O)C(=O)c2ccccc2)c(C(=O)c2ccccc2)c1 13863778 PWZGAZSWAVWKTN-IBGZPJMESA-N 447.516 2.935 30 1 IFEF CO/N=C(\C)CN1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1 1857573852 WERALGLZXHIOFK-LSHDLFTRSA-N 445.423 2.728 30 1 IFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(=O)C(C)C)C[C@@H]3O[C@]3(C)C[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@H]12 2356396287 GOFRQGLUPQJGNY-JWZDVEEZSA-N 448.512 2.639 30 1 IFEF C=C(C(=O)O)[C@@H]1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O2)[C@@H](OC(C)=O)CC[C@](C)(OC)[C@H](O)C1 40412849 QTJFUWKWNTVSSO-LYMCCBNHSA-N 442.549 2.594 30 1 IFEF CCc1ncnc(-c2ccc(C(=O)N[C@H]3CCN(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 148696970 GRFDUUWXNPVOAS-SFHVURJKSA-N 444.514 2.656 30 1 IFEF CC(CCN1CCCc2nc(C)c(C)cc21)=NO[C@H](C)c1cn([C@@H]2COC[C@H]2O)nn1 254016448 JLEQORXXZYRQSC-ZPMCFJSWSA-N 428.537 2.519 30 1 IFEF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CCC(=CC(=O)N(C)CCO)[C@H](C)C3=C(O)C(=O)[C@H]12 2356741563 ZICKZZPBMOQRDF-LBHFPNBNSA-N 433.545 2.790 30 1 IFEF COC(=O)N(C)[C@@H](CC(=O)N1CCN([C@H](C#N)c2cccnc2C)CC1)c1ccccc1 13833255 KCNFJCRMUHVBER-FCHUYYIVSA-N 435.528 2.929 30 1 IFEF C=CCC(=O)Nc1c2n(c(=O)n(CCc3scnc3C)c1=O)[C@H](c1ccccc1)CN2 82210100 AAOSWMGLBLVKGH-INIZCTEOSA-N 437.525 2.547 30 1 IFEF O=C(NO)[C@H]1C[C@H](OCc2ccccc2)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1 84687100 UBEZABQQAQIAHU-SUMWQHHRSA-N 445.324 2.847 30 1 IFEF Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc(C#N)c(C#N)cc3[nH]2)cc1 586959599 SCQVIZWHHOCHLE-UHFFFAOYSA-N 440.481 2.553 30 1 IFEF CN[C@H](C)C(=O)Nc1cc(-c2ccncc2C#N)cc(NC(=O)c2ccc(Cl)cn2)n1 1772587010 DIRUKZOGZLQRRH-GFCCVEGCSA-N 435.875 2.862 30 1 IFEF C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)[C@H]3[C@@H]3O[C@@]132 82051543 GGXUQTMSZWUDNK-LZTZFESZSA-N 438.568 2.793 30 1 IFEF C=CC[C@]12C=C(OC)[C@@H](OC(C)=O)[C@](OC)([C@H]1O)[C@@H](c1cc(OC)c3c(c1)OCO3)[C@@H]2C 238733834 CKBXQLRPZPCJNK-IKCPIKPBSA-N 446.496 2.941 30 1 IFEF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)/C(C)=C/C)[C@@H]12 523042439 UHWAWGCDKJMSNN-ILYYVVHVSA-N 432.469 2.733 30 1 IFEF biogenic N#Cc1cc2nc(-c3nc(O)nc(O)c3I)[nH]c2cc1C(F)(F)F 587181884 GWGXDUOONQSWFH-UHFFFAOYSA-N 447.114 2.926 30 1 IFEF O=C(O)c1ccc(-c2cnc(N3CCOCC3)c3nc(C#Cc4ccccn4)cn23)cc1 1772609823 CZVDHEDVFMJBMC-UHFFFAOYSA-N 425.448 2.726 30 1 IFEF Cc1cn2c(=O)c3c(nc2n1N)NC1=C(C(=O)CC(C)(C)C1)[C@H]3c1ccc([N+](=O)[O-])cc1 66156531 MOSHIHWHLNKPIY-MRXNPFEDSA-N 434.456 2.627 30 1 IFEF COc1ccccc1/C=N/n1c(Nc2ccc(S(N)(=O)=O)cc2)nc2ccccc2c1=O 98084802 BVXZXOLKLXNOPM-ZVHZXABRSA-N 449.492 2.678 30 1 IFEF CC(=O)C1=C(C)N(c2ccc(C)cc2)[C@]2(O)C=CC(=O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@]132 102985941 TWUBEYLDOQKVQB-ZSQFBXSQSA-N 442.471 2.682 30 1 IFEF COc1ccc(Cl)cc1C#Cc1ccc(Br)c(S(=O)(=O)NCCN)c1 587918231 HSVDHWUZYPAFOO-UHFFFAOYSA-N 443.750 2.748 30 1 IFEF CCC[C@@H]1CC=C(C)C(=O)CC(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)O1 1857764609 YSNFMBLAIYADSY-NJDAHSKKSA-N 440.540 2.726 30 1 IFEF C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@]12CO[C@H](OC(=O)CCC)[C@@H]1C(C)(C)[C@@H](O)C[C@@H]2OC3=O 2356670813 DGAPJQWHVOEYLN-MYLSFVLASA-N 432.513 2.546 30 1 IFEF C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc2ccccc12 13863174 UOZZLWSDRARHOW-AWEZNQCLSA-N 429.454 2.833 30 1 IFEF N#Cc1nc(NCc2cccc(C3=C[C@@H]4NC=C[C@@H]4C=C3)c2)c2ncn(CCCO)c2n1 101660136 YNVGSIYSVHWJLB-PXNSSMCTSA-N 425.496 2.747 30 1 IFEF C=C(C)C(=O)OCCOc1ccc(O)n1-c1ccc(C(=O)OC)cc1O[C@H]1CCOC1 587924671 IFYGNSQPSGPSBG-INIZCTEOSA-N 431.441 2.635 30 1 IFEF C=C[C@](C)(CCC=C(C)C)O[C@H]1O[C@H](COC(=O)[C@H](C)CC)[C@H](O)[C@@H](O)[C@@H]1OC(C)=O 2356678737 RKHVHPLYSACKRB-RVJNCLKYSA-N 442.549 2.662 30 1 IFEF Cc1cc(COc2ccc(N3[C@H](C(=O)NO)CCS3(=O)=O)cc2)c2ccccc2n1 28570887 CNJHNAILYAGVJU-FQEVSTJZSA-N 427.482 2.536 30 1 IFEF CCO/N=C1\C[C@H](NC)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 66066404 REJKDMLGFDEVFK-PCUPTFNLSA-N 434.443 2.503 30 1 IFEF Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2cnc(C#N)cn2)CC3)ccc2c1COC2=O 473136424 RHNJDXLPEVWAPL-QFIPXVFZSA-N 447.539 2.743 30 1 IFEF COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCCC#N 82209977 RASLTRSRUAUZPM-RTWAWAEBSA-N 427.545 2.834 30 1 IFEF CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCN3CCOCC3)cc2/C1=[N+](/C)[O-] 101119859 IPMKXUPPEBQHQL-SHHOIMCASA-N 436.508 2.705 30 1 IFEF C[C@H]1C[C@]2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(CC(C)(C)Cl)C3=O)C[C@@H](C)[C@@H]1O 150106183 SRXNJCQXRRUBGZ-MDGQXXJFSA-N 428.964 2.897 30 1 IFEF C#CCOC(=O)C[C@@H]1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3cc(C)nc(C)c3)cc21 1857635670 KRBBCTJWOGIIFL-FQEVSTJZSA-N 430.460 2.755 30 1 IFEF CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ccc(C#N)s4)CC3)c(F)c2)C(=O)O1 28861904 WWJKMOVGLSCXOJ-INIZCTEOSA-N 443.504 2.547 30 1 IFEF CCOC(=O)/C(=C1/C(=O)C(=O)c2ccccc2C1=O)c1c(O)c(O)c2ccccc2c1O 169714723 YUUYLRJZLMSPFK-BMRADRMJSA-N 432.384 2.922 30 1 IFEF C=C(C)C(=O)O[C@@H]1CC(C)=C[C@@H](OC(C)=O)C[C@@](C)(O)C=C2OC(=O)C(COCC)=C21 2356538889 UNKGUBXYWZLDSC-JTUHZDRVSA-N 434.485 2.671 30 1 IFEF CC(C)(C)OC(=O)N[C@@H](C(=O)[C@@H](N)Cc1ccccc1)C(=O)[C@@H](C#N)C(=O)c1ccccc1 169728505 KOUAVJFGZGHFBE-SLFFLAALSA-N 449.507 2.611 30 1 IFEF COC(=O)[C@@]12O[C@@H]1CC[C@@H]1[C@@]3(C[C@@H](c4ccoc4)OC3=O)[C@H](C)C[C@H](OC(C)=O)[C@@]12C 238744667 WOQMXORMRSBKNO-GBSQNOPISA-N 432.469 2.952 30 1 IFEF O=C(O)CNC(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587886572 TVAUWFYIIXZFPW-UHFFFAOYSA-N 434.279 2.910 30 1 IFEF CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)NCCc1cccnc1 1772638148 VGUUSEFTIDUEDH-UHFFFAOYSA-N 426.484 2.875 30 1 IFEF CCNC[C@](O)(CCCCCCC[C@H](CC=O)C[C@@H]1CC[C@@H](O)[C@@H](C)N1)CC(=O)O 2356294000 RJKNKXNEVQQTTH-VZWAGXQNSA-N 428.614 2.629 30 1 IFEF CCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](CC(=O)NO)CO[C@@H](CO)[C@@H]1O 14880183 INAPDIIIYSWKOC-GPHNJDIKSA-N 431.570 2.863 30 1 IFEF in-vivo CNC[C@@H]1Oc2cc(C#CC3CCCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95731835 PTEAFCJBUOPAHG-HMFYCAOWSA-N 434.602 2.606 30 1 IFEF COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CCCNC(=O)/C(=N/O)C(C)=O)CC2 146128343 MOULLNQTKFTHBN-GPSDDGMOSA-N 439.512 2.577 30 1 IFEF N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(NCc2ccncc2)CC1 220981065 ABAWAKYNDLSEJP-UHFFFAOYSA-N 448.506 2.996 30 1 IFEF CCOC(=O)[C@H](C#N)[C@]1(C(=O)OCC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587731574 IKSCYHMQROHPCU-OGJWQKAUSA-N 427.270 2.584 30 1 IFEF O=C(c1ccncc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CCC3CCCC3)cc1)[C@@H]2CO 95664899 ZDXFPYIYOSJHPH-USZFVNFHSA-N 443.547 2.825 30 1 IFEF COc1ccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2cnccn2)[C@H](CO)N3)cc1 95878176 GYYBLLBFJJOFEA-DCEDVJGZSA-N 440.503 2.875 30 1 IFEF C[C@@]12O[C@H]3C[C@@H](O1)[C@]1(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@]1(C3)O2 255286744 ZDHJQLQXZIVSQO-DNHSQPFUSA-N 444.524 2.643 30 1 IFEF C=C1[C@@]2(C)CC3=C(C)[C@]4(C=CC(=O)OC4(C)C)CC[C@]3(C)[C@@]13C(=O)O[C@@H](C)[C@@]3(O)C(=O)O2 2356551801 SMCXRHPIVKSWIP-OVQLFCAFSA-N 442.508 2.919 30 1 IFEF C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc2ccccc12 27557082 CBYBYXMTWANDTJ-CQSZACIVSA-N 429.454 2.833 30 1 IFEF O=C(CCCCCCC(=O)Nc1ccc(C(=O)NC(=O)c2ccccc2O)cc1)NO 84711723 LZNRCFGKYWYFOB-UHFFFAOYSA-N 427.457 2.747 30 1 IFEF O=C(CC1CC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@H]2C1 95796835 KVYFFHXHDYUNDP-PLXFJCCSSA-N 432.495 2.523 30 1 IFEF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc(C#N)cc2)o1 1857534000 OSEUNODZZSVYFB-GOSISDBHSA-N 426.473 2.666 30 1 IFEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)OC)[C@H](OC(C)=O)[C@H](OC(=O)C(C)=CC)[C@H]12 2356525044 UHWAWGCDKJMSNN-YSTOQKLRSA-N 432.469 2.733 30 1 IFEF C=CCNC(=O)N[C@H]1C[C@@H]2C(=O)Nc3ccc(C=Cc4ccc(O)cc4)cc3C(=O)N2C1 2356865514 WCAUXLLTNFNNQK-LAUBAEHRSA-N 432.480 2.583 30 1 IFEF N#C[C@@H]1CCN(Cc2cccnc2F)C[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1 220661890 SCXIHQDBAALRDN-IFXJQAMLSA-N 437.454 2.986 30 1 IFEF C[C@@H]1CCC=C2C[C@@H]3OC(=O)[C@H](CN4CCN(c5ccc(C#N)cc5)CC4)[C@@H]3[C@@H](O)[C@@]21C 504632646 YOBKNLPGHFIFPD-XFLLKDGCSA-N 435.568 2.965 30 1 IFEF biogenic C=CC[C@@]12C=C(OC)[C@H](OC(C)=O)[C@@](OC)([C@H](c3cc(OC)c4c(c3)OCO4)[C@H]1C)[C@@H]2O 2356390456 CKBXQLRPZPCJNK-KHOPRNPUSA-N 446.496 2.941 30 1 IFEF COc1c(N2CCN(CCC#N)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 72114405 UFDASJCTOAXZCC-ZDUSSCGKSA-N 428.464 2.606 30 1 IFEF CNC[C@@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95727507 VNHNQUNRUKVIBW-FGSXEWAUSA-N 434.602 2.606 30 1 IFEF C/C(CCN1CCCc2nc(C)c(C)cc21)=N/O[C@@H](C)c1cn([C@@H]2COC[C@@H]2O)nn1 73048442 JLEQORXXZYRQSC-JMPRZOBKSA-N 428.537 2.519 30 1 IFEF CCOCCOc1ccc([P@@](=O)(OCC)N2Cc3ccccc3C[C@H]2C(=O)NO)cc1 299808679 SQYRXZTYDRVAMZ-JCOAXYOVSA-N 448.456 2.889 30 1 IFEF CC(=O)N1CCN(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)CC1 587887134 BEUFHSYTCOTFKP-UHFFFAOYSA-N 445.350 2.767 30 1 IFEF Cc1ccc(C(=O)CN(/C=C/C(=O)C(F)(F)F)c2ccc(S(N)(=O)=O)cc2)cc1 148708684 AICUSWVANNEYIZ-ZHACJKMWSA-N 426.416 2.977 30 1 IFEF C#CCOc1ccc(C(=O)c2ccc(NC(=O)C(=O)NCCc3ccc(O)cc3)cc2)cc1 1857770811 LSDWUQRMODOTHZ-UHFFFAOYSA-N 442.471 2.933 30 1 IFEF CCCCCCCCCCCCCCCCOC[C@H](O)COC1[C@H](O)[C@H](O)[C@@H](O)[C@H]1O 2356802243 RZWQUJQFHLIMQH-VJFDXUIRSA-N 448.641 2.688 30 1 IFEF N#C[C@@H]1CCN(Cc2ccc(F)cn2)C[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1 220641399 RGRZNTYHEWOFMA-VBKZILBWSA-N 437.454 2.986 30 1 IFEF NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2[C@H]1SC(=Nc1ccc(Cl)cc1)N2Cc1cccs1 2356858978 TXQHAWJPPKTXEJ-ALYAQQCSSA-N 437.974 2.602 30 1 IFEF C=CCOc1cc(-n2nnc3c(C(=O)OCC)c(SC)nn3c2=O)c(F)cc1Cl 35245052 ZVBTYSOTHYKLJH-UHFFFAOYSA-N 439.856 2.531 30 1 IFEF COc1ccc(CC(=O)N[C@H](N/C(=N/C#N)Nc2cccnc2C)C(C)(C)C)cc1OC 40952105 JCUVESKNHYAPDG-OAQYLSRUSA-N 438.532 2.977 30 1 IFEF COc1ccccc1NC(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CC(C)C)cc1)[C@@H]2CO 95795501 HGEDECRDPWELMS-SLSDLSHTSA-N 447.535 2.906 30 1 IFEF CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3ccnc(C#N)n3)n[nH]c2C1(C)C)c1ccccc1 117602437 DSCHESZZDGUKHJ-QGZVFWFLSA-N 445.531 2.878 30 1 IFEF C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)C(C)=CC[C@@H](O)C(C)=CCC[C@@]3(COC(C)=O)O[C@H]3C[C@H]12 2356641618 VSTYNZDFMUKSDB-XDGJCCQRSA-N 448.512 2.544 30 1 IFEF C=C(C)C(=O)O[C@@H]1C2=C(C)[C@H](OC(=O)C(C)=CC)C[C@H](O)[C@]2(C)C[C@@H]2OC(=O)C(=C)[C@@H]21 2356742797 BPBVUZPFTITSCM-SIHXZAAUSA-N 430.497 2.941 30 1 IFEF COC1=C(c2ccc(OC)c(OC)c2)O[C@H]2C(OC)=C(OC)C(OC)=C(OC)[C@H]2C1=O 85646350 BZRKQVXROVBXCW-RDTXWAMCSA-N 434.441 2.625 30 1 IFEF biogenic,in-vitro O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1[nH]nc(C(=O)O)c1Br 587890380 DKMDZBOCTDEMMR-UHFFFAOYSA-N 431.073 2.888 30 1 IFEF C#Cc1ccc([C@H]2C=C(C(=O)N3CCOCC3)O[C@@H](OCc3ccc(CO)cc3)C2)cc1 13656795 NHCXHFGXCVHIRV-UKILVPOCSA-N 433.504 2.950 30 3 IFEF NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3cccc(/C=C\c4ccc(O)cc4)c32)cc1 14945903 QWDDDJCUNVNKDY-DAXSKMNVSA-N 434.477 2.978 30 1 IFEF N#Cc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)cc1 29125950 GHNMANZUSKEQAU-LJQANCHMSA-N 430.430 2.698 30 1 IFEF C=CCc1ccc(O[C@H](C)C(=O)NCCNC(=O)C2=CC(C)(C)NC2(C)C)c(OC)c1 40466390 KHBADMKWHUXDLN-MRXNPFEDSA-N 429.561 2.510 30 1 IFEF CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)C1CCC1)O2 95701227 VTVGPLBFHLLMOS-NJNPRVFISA-N 441.572 2.712 30 1 IFEF C=C[C@@]1(C)CC(=O)[C@@]23O[C@@H](C)O[C@H]4CCC(C)(C)[C@H]([C@H](OC(C)=O)[C@H](O)[C@@]2(C)O1)[C@]43C 299820213 CREXVIHTLMDBQO-HZYKTXFZSA-N 436.545 2.928 30 1 IFEF C#CCNC(=O)C[C@@H]1C[C@H](C(C)C)[C@@H](CNS(=O)(=O)c2cccc(C#N)c2)C=C1C 2356318552 AQJOGJRZNOVBIF-TUNNFDKTSA-N 427.570 2.831 30 1 IFEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCOC(C)=O)C=C(C)[C@@H]1C[C@@H](OC(C)=O)C(=C)[C@H]21 2356390116 QQKRSWNOBSIHIS-ZCPXKWAGSA-N 444.480 2.589 30 1 IFEF CC(=O)O[C@H]1CC=C(C)C[C@H]2O[C@@H]([C@@H]3[C@H]([C@]4(C)CO4)[C@H](OC(C)=O)C=C(C)[C@@H]32)[C@@]1(C)O 2356412635 WPJGAKSDKDRTNB-MFYCLENYSA-N 434.529 2.706 30 1 IFEF O=C(OCCCS)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1COc2ccccc2O1 13586972 XKEYABKITNPJQY-WIYYLYMNSA-N 440.521 2.898 30 1 IFEF C#CCn1cc(C(=O)N[C@@H](C(=O)NC2CCCCC2)c2ccccc2)c(=O)c2cccnc21 43023364 BYAJCXREACXRNU-JOCHJYFZSA-N 442.519 2.950 30 1 IFEF CCS(=O)(=O)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4cccc(C#N)c4)cc3)[C@@H]2C1 95874036 NRNIUUYALMVCJX-KMDXXIMOSA-N 439.581 2.799 30 1 IFEF CNS(=O)(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C 587897156 SJXKSPCJVLZQHN-UHFFFAOYSA-N 425.337 2.920 30 1 IFEF O=C(CCCCCCC(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccccc1)NO 13475069 GQDFAIQHVHQOKG-JOCHJYFZSA-N 439.556 2.919 30 1 IFEF O=C(NCCCCc1ccccc1)[C@H](CC#Cc1ccccc1F)NCP(=O)(O)O 29311661 VQJVSASIRNTMAC-NRFANRHFSA-N 432.432 2.800 30 1 IFEF CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)N[C@H]1CN3CCC1CC3)CO2 45302105 MPKPPKTWWFWSBA-WUAZERAISA-N 434.577 2.883 30 1 IFEF NS(=O)(=O)c1ccc(NC(=O)/C(Cl)=N/Nc2ccc(Br)cc2)cc1 1857581087 JYVZUYYLYBNOMS-MOSHPQCFSA-N 431.699 2.699 30 1 IFEF CCCN1C(=O)N(C2CCCCC2)C(=O)[C@H]1CCC(=O)Nc1ccc(C(=O)NO)cc1 1857603838 QHAUBCUDBDUGDO-GOSISDBHSA-N 430.505 2.900 30 1 IFEF O=C1Nc2cc(Br)ccc2/C1=N/NC(=S)N1CCN(c2ccccc2)CC1 96908828 KQNAFMIQOYUZBS-UHFFFAOYSA-N 444.358 2.802 30 1 IFEF CCS(=O)(=O)NCc1ccc2c(c1)[C@H](Cc1ccccc1)[C@@H](NC1(C#N)COC1)CC2 144566371 OMVSGQGOIYFSOD-GOTSBHOMSA-N 439.581 2.649 30 1 IFEF COc1ccc([C@H](C)[C@@H](CS)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)cc1OC 253634322 QWQQFQAYTHDNGP-MORSLUCNSA-N 433.526 2.871 30 1 IFEF CC(C)(C)c1nnc2sc(SCC(=O)[C@H](C#N)c3nc4ccccc4[nH]3)nn2c1=O 17819930 OTDYBJYVFBJBSF-JTQLQIEISA-N 439.526 2.688 30 1 IFEF CCO[P@](=O)(c1ccc(OC)cc1)N1Cc2[nH]c3ccccc3c2C[C@@H]1C(=O)NO 28014429 OHBFRMUALPHZIT-PRAQEBQASA-N 429.413 2.964 30 1 IFEF CCS(=O)(=O)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3ccc(C#N)cc3)cc1)[C@@H]2CO 95599148 GTXMDGHBTNSPFJ-TZRRMPRUSA-N 439.581 2.799 30 1 IFEF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@@H]1CN(C)C 95712814 CFTRXLOSJAAWIY-YCRNBWNJSA-N 448.629 2.949 30 1 IFEF C[C@@]12C[C@H](O)[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(I)c2)c1O 169727135 YLWBAIINNOCRMM-GOPGUHFVSA-N 438.221 2.590 30 1 IFEF C#CCN1C(=O)[C@@H](C(=O)OCC)[C@@]2(CC(=O)c3ccc(O)c(CCC)c3O2)c2cccnc21 587484921 HDFLYISRSSQCKJ-NBGIEHNGSA-N 448.475 2.760 30 1 IFEF COc1ccc(CN(CC(=O)NC(C)C)C(=O)CCCCCn2ccnc2/C=N/O)cc1 1772635635 KSRRDVNHPMUHDT-MFKUBSTISA-N 443.548 2.814 30 1 IFEF COc1ccccc1NC(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CC(C)C)cc1)[C@@H]2CO 95795496 HGEDECRDPWELMS-OTNCWRBYSA-N 447.535 2.906 30 1 IFEF Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2cncc(C#N)c2)C3)ccc2c1COC2=O 1772610656 OMUJSEKWXVIZOY-QHCPKHFHSA-N 432.524 2.958 30 1 IFEF CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CC1CC1)O2 95700132 YPQAGKNPQGULSC-FGSXEWAUSA-N 441.572 2.568 30 1 IFEF CS(=O)(=O)NCc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587897357 ZAKYGFKQLMSHTO-UHFFFAOYSA-N 425.337 2.753 30 1 IFEF C/N=C(/NCc1ccccc1-c1ccccc1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1 653842112 JBGGCSBPSZINMR-QFIPXVFZSA-N 430.508 2.813 30 1 IFEF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2cc(-c3cccc(C#N)c3)ccc2S1(=O)=O 95709535 LWEPDIWGKODBDO-HYFFOGBASA-N 443.569 2.555 30 1 IFEF COC(=O)c1cccc2nc(COCCOCCOS(=O)(=O)c3ccc(C)cc3)[nH]c12 586959071 OEGSFAKFAFUSDW-UHFFFAOYSA-N 448.497 2.597 30 1 IFEF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC3=C4c5ccc(O)c(O)c5OC[C@]4(O)CC3=CC1=O)O2 587409674 SHMSGPADTITATC-JWQCQUIFSA-N 447.443 2.573 30 1 IFEF Cn1c(SCCCN2C[C@@H]3CCN(c4ccc(C#N)cc4)[C@@H]3C2)nnc1-c1cnccn1 653725070 ZKVBATRJUREUMS-GHTZIAJQSA-N 446.584 2.837 30 1 IFEF O=C(C1CCC1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#Cc3cccc(F)c3)cc1)[C@@H]2CO 95797554 PNTOBEGYTHNSOZ-GIFXNVAJSA-N 432.495 2.523 30 1 IFEF O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1 95871373 YORUPHVPWNKMQH-FIXSFTCYSA-N 433.483 2.790 30 1 IFEF O=C1Nc2ccc(Cl)cc2/C1=N/NC(=S)N1CCN(c2ccc(F)cc2F)CC1 96908839 RVGIWBKMKDIEHO-UHFFFAOYSA-N 435.887 2.971 30 1 IFEF CN1CCCN(c2ncc(-c3cccc(N4CCCC[C@@H]4C(=O)NCC#N)c3)s2)CC1 82064278 OUKMPGVIVWDEAE-HXUWFJFHSA-N 438.601 2.951 30 1 IFEF CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)NCCC)O2 95714349 LHVDESQXMJCOMD-UEXGIBASSA-N 444.576 2.505 30 1 IFEF C=C(C)[C@@H]1Cc2c(oc3c4c(cc(O)c3c2=O)OC(C)(C)C=C4)[C@@]23O[C@]12C(=O)C(O)=CC3=O 102941188 OKKNFQLWCBMTDX-AIEPJNLLSA-N 448.427 2.989 30 1 IFEF Cn1nc(C(=O)O)c(I)c1-c1nc2c(Cl)cc(C#N)cc2[nH]1 587179533 BEAHLMQHGSAUBF-UHFFFAOYSA-N 427.589 2.791 30 1 IFEF CS(=O)(=O)c1cc(C#N)ccc1[C@H]1NC(=O)N(c2cncc(Cl)c2)C2=C1C(=O)CC2 1772606306 YRWLJVBSFDLFBN-LJQANCHMSA-N 442.884 2.898 30 1 IFEF C=C1C[C@H](OC(C)=O)[C@@]23C(C(=O)OC)=CCC[C@@H]2[C@@]12C[C@H](c1ccoc1)O[C@@H]2O[C@@H]3O 2356332661 HTVMZRDDOHBSER-ZWFOANJWSA-N 430.453 2.790 30 1 IFEF C=C(O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O)[C@@H]1OC)[C@H](C=CC=CC=CC(=O)CC)OC(=O)CC 2356627992 DEDMDFCQZZPYIF-OYXDYEMPSA-N 438.517 2.622 30 1 IFEF CC#CCn1c(N2CCC[C@@H](N)C2)nc2ccn(Cc3ccnc4ccccc34)c2c1=O 95602913 CNEYLOBVMXENIE-LJQANCHMSA-N 426.524 2.745 30 1 IFEF C[C@@H](O)C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)c4ccc(F)cc4)C[C@H]23)cc1 95873479 AVDDILSFBLOXQV-BEDYVLDCSA-N 436.527 2.623 30 1 IFEF CCOC(=O)C1=C(C)N=C(SCC(=O)OC)[C@H](C#N)[C@@H]1c1ccc(C(=O)OC)cc1 169693219 SEDCWRWYWFETAJ-QAPCUYQASA-N 430.482 2.852 30 1 IFEF CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCN3CCN(C)CC3)cc2C1=[N+](C)[O-] 169720142 FZMNVKASGCNVIQ-UHFFFAOYSA-N 449.551 2.621 30 1 IFEF C=C([C@H](CC=C(C)C)OC(=O)/C(C)=C\C)[C@@H]1[C@H](OC(C)=O)C(=O)[C@]2(C)O[C@H]2[C@H]1OC(C)=O 257755176 ZCWNIRCWJUACBO-HUHFRNOCSA-N 448.512 2.997 30 1 IFEF endogenous,in-man C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1N(C)C(=O)[C@H]2[N+](=O)[O-] 587749208 CRHPIPOVPXVOBQ-RVSFGVKLSA-N 434.265 2.988 30 1 IFEF Cc1nn(Cn2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)c(C)c1N 587885738 SCTJIFCNSBGIOX-UHFFFAOYSA-N 431.327 2.802 30 1 IFEF Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)cc1C#Cc1ccc(N)nn1 1772610202 FMZXXRIKBNJIJK-UHFFFAOYSA-N 440.551 2.767 30 1 IFEF O=C(O)COCC(=O)N1C/C(=C\c2ccccc2F)C(=O)/C(=C/c2ccccc2F)C1 64416921 NZDIHVMXUHMJBC-BEQMOXJMSA-N 427.403 2.944 30 1 IFEF O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1 95797896 IPWWKFBVJHOYIO-FIXSFTCYSA-N 433.483 2.790 30 1 IFEF C[C@H](O)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)c4cccc(F)c4)C[C@@H]23)cc1 95875169 IZBXPEVARCFFTA-URPHZZJISA-N 436.527 2.623 30 1 IFEF COC(=O)c1cc(NC(C)=O)ncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587887448 NXYFLIOQQGRZBA-UHFFFAOYSA-N 434.279 2.844 30 1 IFEF C=C(C)[C@@H]1Cc2oc(cc2C=O)[C@@H]2O[C@]2(C)C[C@@]2(C)OC(=O)[C@@]3(O[C@H]23)[C@@H](OC(C)=O)C1 4654878 LDVLIEDGPYQTBJ-OYZXJRNLSA-N 430.453 2.836 30 1 IFEF biogenic CCc1ncnc(-c2ccc(C(=O)N3CCC[C@H](O)C3)c(F)c2)c1C#Cc1ccc(N)nc1 148878695 UOWMWOHJZGHEOY-SFHVURJKSA-N 445.498 2.819 30 1 IFEF CC(C)CO/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N([C@@H](C)c3ccccc3)C(=O)[C@@H]12 195489132 FKTMMRPUBKKEBV-DGUHXKGPSA-N 428.529 2.529 30 1 IFEF Cc1nccc(-c2ccc(C(=O)N3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 202385401 VAAGJGALPQTEJR-UHFFFAOYSA-N 429.499 2.961 30 1 IFEF C[C@@H]1CCC=C2C[C@@H]3OC(=O)[C@H](CN4CCN(c5ccc(C#N)cc5)CC4)[C@@H]3[C@H](O)[C@@]21C 504632643 YOBKNLPGHFIFPD-NYRKSFFBSA-N 435.568 2.965 30 1 IFEF biogenic CS(=O)(=O)c1nc(-c2ccc(=O)n(Cc3ccc(C#N)cc3)c2)cc(C(F)(F)F)n1 1772571053 XDZARUBGYJMGQY-UHFFFAOYSA-N 434.399 2.648 30 1 IFEF COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)N1CC(C#N)C1 1857552980 DMGPHLQXDFXKSM-LEWJYISDSA-N 430.508 2.566 30 1 IFEF CC(C)CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N([C@@H](C)c3ccccc3)C(=O)[C@@H]12 8606214 FKTMMRPUBKKEBV-CWVKMPQOSA-N 428.529 2.529 30 1 IFEF C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCCN3CCN(C)CC3)cc2)nc1C 1857608961 KAXJGTMCJMNRJQ-YZSQISJMSA-N 443.621 2.732 30 1 IFEF N#Cc1ccc(N2CCN(CCC(=O)c3cc4c5c(c3)CCN5C(=O)CC4)CC2)c(F)c1 1857771885 UFEGTTKLNBYQCG-UHFFFAOYSA-N 432.499 2.928 30 1 IFEF C[C@@]12O[C@@H]3C[C@@H](O1)[C@]1(C=O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@]1(C3)O2 2356401304 ZDHJQLQXZIVSQO-YMSIGRRASA-N 444.524 2.643 30 1 IFEF COC(=O)[C@](O)(C[C@@H]1C(=O)C(=C(O)[C@@H]2[C@H](C)C=C[C@H]3CCCC[C@H]32)C(=O)N1C)C(C)C 2356846492 OOKXMRDAXRRXJF-XGSZVVSASA-N 433.545 2.787 30 1 IFEF Cc1cc(COc2ccc(C(=O)N[C@@H]3COCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1 28979385 JGFDLAQFMZZGPG-RBBKRZOGSA-N 435.480 2.763 30 1 IFEF O=C(/C=C/c1ccccc1)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NO 40980327 JKZWSHFLGLXDEO-JWHUVLAVSA-N 425.485 2.787 30 1 IFEF CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)CC1CC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95701770 WFKYUKXJYAJZHC-SELNLUPBSA-N 448.629 2.805 30 1 IFEF C[C@@]1(CCC(=O)Nc2c(O)ccc(C(N)=O)c2O)C(=O)C=C[C@]23C[C@H]4C[C@H](O[C@]4(C)C2)[C@@H]31 102893740 KUDPXYYGDAJFNU-AGMKPLLYSA-N 440.496 2.634 30 1 IFEF CC(C)(C)OC(=O)N1CC[C@]2(N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)[C@@H](C=O)C1 962776045 ZZVTVSRYTYQTFD-IIMJZQEZSA-N 426.435 2.984 30 1 IFEF CC1(C)CC(=O)C(/C=N/CCN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)=C(O)C1 22934243 NIUHKTRYVFZMDT-MFKUBSTISA-N 430.524 2.654 30 1 IFEF C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc2ccccc12 26377791 UOZZLWSDRARHOW-CQSZACIVSA-N 429.454 2.833 30 1 IFEF CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(F)cn3)n2)CC1 220974026 QXAIDRMMKFWHOA-UHFFFAOYSA-N 443.483 2.900 30 1 IFEF CC(=O)O[C@@H]1CC[C@@]2(C#N)[C@H]3CC[C@@]4(C)[C@H]([C@@H]5C=CC(=O)O5)CC[C@]4(O)[C@H]3CC[C@@]2(O)C1 618001756 SHENECVDVUHQOP-KDLHXEQVSA-N 443.540 2.792 30 1 IFEF C=C1C[C@@]23C=CC(=O)[C@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@H]1[C@H](O)C3 2356562523 VABLHCSPDCPVNA-KEOMRUQGSA-N 441.480 2.993 30 1 IFEF C=CCN=C[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O 2356696806 SCNQKMODOFQYOZ-MKIBSSQDSA-N 443.584 2.956 30 1 IFEF Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@](O)(c2ccccc2)C(F)(F)F)CC1 13833210 RBBXNISSVQRRRT-FPOVZHCZSA-N 432.446 2.939 30 1 IFEF COc1c(N2CC[C@@H]([C@H](C)NCCC#N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 28703384 QIOWXXXKNBGPEJ-UONOGXRCSA-N 442.491 2.900 30 1 IFEF CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC[C@H]1NC 95592621 TUESVUYYDWEZPG-DAWOQIAZSA-N 434.443 2.503 30 1 IFEF O=C(CC1CC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4ccc(F)cc4)cc3)[C@@H]2C1 95798111 XPRXVHRXPFAXOR-PPJWLVRDSA-N 432.495 2.523 30 1 IFEF CCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 103255465 HTNWANMAINFEGQ-ZTFGCOKTSA-N 431.480 2.599 30 1 IFEF CN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4NC5CCC4CC5)cc3)cc21 169709113 GGTCSHNAVPBGDV-OJDUGZSWSA-N 428.536 2.954 30 1 IFEF C=C(C[C@]1(C)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N)NCC(=O)O 963144846 VLKJHOMXUBBMOR-XMMPIXPASA-N 439.512 2.778 30 1 IFEF C=C1C(=O)O[C@H]2[C@H]1CC/C(C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)=C\CC[C@@]1(C)O[C@@H]21 1772650254 UVJGHBNCAGWRHH-DUHZAVPBSA-N 446.544 2.821 30 1 IFEF CN(C)CCNC(=O)c1ccc(/C=N/Nc2ncnc3c2cnn3-c2ccccc2)cc1 3938364 POXGYBNJJBFCDU-MZJWZYIUSA-N 428.500 2.553 30 1 IFEF O=C1C(Br)=CC(Br)=C/C1=C\NNC(=S)N[C@H]1C[C@H]2C=C[C@@H]1C2 13118541 ZPPOXTVFCCNOFC-WDNHLDQHSA-N 445.180 2.944 30 1 IFEF Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)OCCc1ccc(S(N)(=O)=O)cc1 13804464 KIKHTCFDBCCKPP-UHFFFAOYSA-N 425.530 2.691 30 1 IFEF C#CCOC(=O)C[C@@H]1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3ccc(N(C)C)cc3)cc21 95561147 BCRLUFIQWAZRAU-NRFANRHFSA-N 444.487 2.809 30 1 IFEF CCC(=O)N(C)C[C@H]1Oc2ncc(C#CCC(C)C)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95711805 VNHCXTAMNXCBMO-LVCYWYKZSA-N 429.561 2.568 30 1 IFEF CC(C)c1nc(N2[C@H]3CC[C@H]2CN(c2ncc(OCc4ccncc4C#N)cn2)C3)no1 101677686 XWHMJALQCFBYAY-ROUUACIJSA-N 432.488 2.686 30 1 IFEF CCCc1[nH]nc2c1[C@H](c1ccc(OCCN3CCOCC3)c(OC)c1)[C@@H](C#N)C(=N)O2 169690878 GPXDAZQVIAXOOE-OXQOHEQNSA-N 439.516 2.723 30 1 IFEF C=C1C(=O)O[C@@H]2[C@@H]1C[C@H]1O[C@]1(COC(C)=O)CCC=C(C)[C@@H](O)CC=C(C)[C@H]2OC(C)=O 253652059 VSTYNZDFMUKSDB-LIJIBZTHSA-N 448.512 2.544 30 1 IFEF CC(C)c1nn2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1 29127108 FLPIBFXJTDQPCO-VQTJNVASSA-N 436.512 2.689 30 1 IFEF O=C(c1ccccc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#Cc3ccccc3)cc1)[C@@H]2CO 95795584 HLUMIGPJDFVQJK-CMTIAEDTSA-N 436.511 2.898 30 1 IFEF COCCOc1ccc2c(c1[C@@H](C)N1CCNCC1)O/C(=C\c1[nH]nc3ncccc13)C2=O 653755728 YMXYBWOECVATQB-KWPCUBQOSA-N 449.511 2.566 30 1 IFEF COCCCN1C=CC(=O)[C@]2(N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)[C@H]1C 963171689 BXCWLIMODGKGEI-RWTORFTKSA-N 446.853 2.976 30 1 IFEF CC(=O)O[C@H]1C[C@H]2O[C@@]2(C)[C@H]2CC3=C(C)C(=O)O[C@@]3(O)C=C(C)CC[C@@H](OC(C)=O)[C@]12C 2356443250 GCUZGABQVFCIAW-WUWDCVMHSA-N 448.512 2.726 30 1 IFEF NC(=O)N[C@H](CC(=O)O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882642 ITABCPHTPUYFCJ-GOSISDBHSA-N 448.306 2.888 30 1 IFEF CCC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95715960 WGTDVTZBAFFSMW-DNVFCKCGSA-N 449.551 2.570 30 1 IFEF C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 103944814 OPYGUEHXILVUGD-ZJOAKQBDSA-N 438.568 2.794 30 1 IFEF COCc1cc(C#N)cnc1C(=O)Nc1ccc(Cl)c([C@@]2(CF)N=C(N)O[C@@H]3C[C@@H]32)c1 226098267 BLGCBNUPTOZJEI-LUQKVYGDSA-N 443.866 2.904 30 1 IFEF C=C1[C@H]([C@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)CC[C@]2(C)[C@H](C(C)=O)OC(=O)[C@@H]3O[C@@]132 2356469501 QFTAQYGIFPKYDK-IVRFEAOHSA-N 444.524 2.962 30 1 IFEF N#C[C@@H](Cc1ccc(-c2cnn(C3CCOCC3)c2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 219318040 BPAHCPXZVBMFNE-CLWLKPMESA-N 437.519 2.732 30 1 IFEF C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)C3=C[C@@H](OC)OC3)[C@@H]12 238756668 BBXCDCLHFIFUNO-NKZQPLKPSA-N 432.469 2.543 30 1 IFEF N#CC1(NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)c2cnn(C3CCC3)n2)CC1 1772608840 LHAZNXGFJOVNSB-INIZCTEOSA-N 447.326 2.823 30 1 IFEF O=C1C(C2=N[C@@H](C(=O)O)[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)=C(O)c2ccccc21 13865040 IKQRYDBQZGXJIW-JKIFEVAISA-N 436.807 2.519 30 1 IFEF N#Cc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CCCC5)C[C@H]34)cc2)cc1 95797762 KPVMOVGGDQJZPM-OYRHQHFDSA-N 429.520 2.913 30 1 IFEF N#Cc1ncc2nc1OC/C=C/COc1cc(N3CCOC3=O)c(Cl)cc1NC(=O)N2 169363551 PJOPCEQAEVVOJK-OWOJBTEDSA-N 442.819 2.930 30 1 IFEF CC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(COc3ccccc3F)n1CCO2 215754146 DGXJVPNRWZZOOS-UHFFFAOYSA-N 435.455 2.882 30 1 IFEF CNC(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cs1 219298329 XLNGTIPWUNYKLV-FORWCCJISA-N 426.517 2.605 30 1 IFEF N#Cc1csc([C@@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c1 963700347 DIIQNKLIQFZHAI-ONTIZHBOSA-N 447.516 2.823 30 1 IFEF CC1(C)[C@@H]2C[C@@]34CCCCN3C[C@@]2(C[C@]12C(=O)N1C[C@]3(C)O[C@@H]3Cc3cccc2c31)NC4=O 2356523076 FTFKTVQLSBXHIB-FUEVREBFSA-N 447.579 2.528 30 1 IFEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)=CC)[C@H]12 2356525046 UHWAWGCDKJMSNN-ZRNYENFQSA-N 432.469 2.733 30 1 IFEF N#Cc1c(-c2ccc(Cl)cc2)c(C#N)c(=O)n(NS(=O)(=O)c2ccccc2)c1O 1650965 YCMBQIXALPOGJO-UHFFFAOYSA-N 426.841 2.550 30 1 IFEF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)CC1CC1 95701751 HTQFYBFDGMWWBQ-BSRJHKFKSA-N 446.613 2.559 30 1 IFEF CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)C1CCC1)O2 95715177 XNJVHKPIQZIVJK-HMFYCAOWSA-N 441.572 2.568 30 1 IFEF C[C@@H](Nc1ncnc(N)c1C#N)C1=Nc2cccc(F)c2S(=O)(=O)N1c1ccccc1 1857540331 ZMJWRMWUYMAFAD-GFCCVEGCSA-N 437.460 2.809 30 1 IFEF O=C(CCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1)NO 13475068 GQDFAIQHVHQOKG-QFIPXVFZSA-N 439.556 2.919 30 1 IFEF N#Cc1ncc2nc1OCCCCCOc1cc(C#CCO)c(Cl)cc1NC(=O)N2 14958327 OMUZIMOYALNABJ-UHFFFAOYSA-N 427.848 2.931 30 1 IFEF CC(=O)OC[C@@H]1[C@]2(C)C3=C[C@H](c4ccoc4)C[C@@H]3O[C@@H]2[C@@H]2OC(=O)[C@@H]3C=CC(=O)[C@@]1(C)[C@@H]32 2356708111 DYUYDCZJFSICQV-UVTIBYMSSA-N 438.476 2.963 30 1 IFEF C=C1[C@@H]2C[C@]3([C@H](C[C@@H]2OC(C)=O)[C@@]24[C@@H](O)CC[C@@]5(C)CN(CC)[C@@H]2[C@@H]3C[C@@H]54)[C@@H]1OC(C)=O 101875864 LBTGOQKCUJMQQK-UKEBQLLXSA-N 443.584 2.933 30 3 IFEF CC1=C(OCCN2C(=O)C(=O)c3cc(I)ccc32)[C@H](C)SC1=O 71316388 WLUNCPYTQYHPJY-VIFPVBQESA-N 443.262 2.773 30 1 IFEF COC1=C(OC)[C@@]2(C(C)=CC1=O)c1scnc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 963134597 AXZTWRVVDSJENU-YUNKPMOVSA-N 436.486 2.618 30 1 IFEF CCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(/C=C/C(=O)NO)cc1 1857533686 DYKJZQRPCQBIFI-FLSMSTFGSA-N 448.523 2.944 30 1 IFEF O=C(CCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)NO 13475067 MKDFASUORSAQOG-NRFANRHFSA-N 425.529 2.876 30 1 IFEF N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)C[C@@H](C(N)=O)O5)CC3)c2c1 13582552 URVHPPHCKCBHLS-VWLOTQADSA-N 443.551 2.973 30 1 IFEF CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC[C@]1(C)N 71294700 XWLWMKMJISLPBG-LWROZRRASA-N 446.479 2.502 30 1 IFEF CCCN(C)C[C@@H]1Oc2cc(C#CC(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95700418 CXYJEUBPAMYUHN-DXIQSLLYSA-N 436.618 2.805 30 1 IFEF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)CC1CC1 95701754 HTQFYBFDGMWWBQ-IXFSTUDKSA-N 446.613 2.559 30 1 IFEF C=CC[C@]12C[C@@H](OC)[C@H](OC(C)=O)[C@](OC)([C@@H](c3cc(OC)c4c(c3)OCO4)[C@@H]1C)[C@@H]2O 685935720 BXYAGWZSLYCQHT-VKNOUNSKSA-N 448.512 2.816 30 1 IFEF biogenic,in-vitro C=C[C@@]1(C)CC(=O)[C@@]23OC(=O)O[C@H]4CCC(C)(C)[C@H]([C@@H](O)[C@@H](OC(C)=O)[C@@]2(C)O1)[C@]43C 27554853 BYJALTOVRIVOOH-FSYWDUODSA-N 436.501 2.702 30 1 IFEF O=C(CC1CC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@@H]2C1 95797275 KVYFFHXHDYUNDP-ZEVJAHDQSA-N 432.495 2.523 30 1 IFEF CCC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@H](C)[C@@]2(O)C(=O)CO)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F 2356744901 OUCYFHOXWKSTGO-QYIVYLGBSA-N 448.531 2.857 30 1 IFEF COC(=O)CCCC1=CC2=CC(=O)[C@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CO1 8860692 ZZAMHVYOFWQMFW-DEOSSOPVSA-N 448.431 2.765 30 3 IFEF C=C1C[C@@]23C=CC(=O)[C@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@H]1[C@@H](O)C3 2356562460 VABLHCSPDCPVNA-DHTFCNILSA-N 441.480 2.993 30 1 IFEF CS(=O)(=O)c1cccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)c1 219321585 SLANNUBDKTXJNP-WEMPKCCASA-N 441.528 2.588 30 1 IFEF Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc4c(cc3[nH]2)OCCO4)cc1 586959702 SXCDNOXGTYQNQM-UHFFFAOYSA-N 448.497 2.581 30 1 IFEF C[C@@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2ccc(F)cc2C#N)C1 1772602036 ABEBDGDBRBBMCP-ZDUSSCGKSA-N 438.463 2.718 30 1 IFEF O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccc(F)cc32)cc1 1857614945 YMUAAICTDYRNRC-UHFFFAOYSA-N 433.439 2.712 30 1 IFEF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2ncc(C#CC3CC3)cc2C1=O 95726518 PZOVVHZKRXAXNY-IMWIBFENSA-N 448.567 2.590 30 1 IFEF N#Cc1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)C5CCCC5)CC(=O)N4[C@H]3CO)cc2)cc1 95797760 KPVMOVGGDQJZPM-CUYJMHBOSA-N 429.520 2.913 30 1 IFEF OC[C@H]1[C@@H](c2ccc(C#CC3(O)CCCC3)cc2)[C@@H]2CN(Cc3cncnc3)CCCCN12 95877316 XBLMBZLFERXHHT-GSDHBNRESA-N 446.595 2.558 30 1 IFEF COc1cccc(C#Cc2ccc([C@@H]3[C@@H](C#N)N(C(=O)C4CCOCC4)[C@H]3CO)cc2)c1 95897501 RHHLUGKXBTWJOO-DSNGMDLFSA-N 430.504 2.700 30 1 IFEF C=C(C)C(=O)O[C@@H]1CC(C)=C[C@H](OC(C)=O)C[C@](C)(O)C=C2OC(=O)C(COCC)=C21 2356538892 UNKGUBXYWZLDSC-XAEMIUIASA-N 434.485 2.671 30 1 IFEF N#Cc1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@H](Nc4nccc(-c5ccco5)n4)CO[C@@H]23)c1 2356838939 MESQBRIOKJCTHV-AFYVEPGGSA-N 433.424 2.804 30 1 IFEF O=C1C(Br)=CC(Br)=C/C1=C\NNC(=S)N[C@H]1C[C@@H]2C=C[C@@H]1C2 100477203 ZPPOXTVFCCNOFC-UGDKZKNQSA-N 445.180 2.944 30 1 IFEF COc1ccc(OC)c(C=NN2CC(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)c1 2356704697 DNEUVZVNVGDYGR-DEOSSOPVSA-N 432.480 2.661 30 1 IFEF N#C[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cnccn1 13492546 KJBLPNOQECKMKW-RTWAWAEBSA-N 435.528 2.771 30 1 IFEF CCOc1nc(NC(=O)Cc2cc(OC)c(Br)cc2OC)cc(N)c1C#N 14960080 GKODDLYLEKSDJL-UHFFFAOYSA-N 435.278 2.895 30 1 IFEF in-vivo CCCCCCCCCCOc1nc(N)nc2c1ncn2CC(=O)N[C@@H](C)C(=O)OC 95601191 IVKMUKNRKCOGDM-HNNXBMFYSA-N 434.541 2.606 30 1 IFEF Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)n1c(F)cc(N)nc1=O 299828103 HDAKKVQZDQAXSD-UHFFFAOYSA-N 427.461 2.992 30 1 IFEF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)C 95699519 DUVQMJBDYVSPLO-NJNPRVFISA-N 434.602 2.559 30 1 IFEF Cc1nn(-c2ccccc2)c(N2CCNCC2)c1/C=N/Nc1nc2ccccc2nc1O 299833459 SGWFIJSYEOLUGL-MFKUBSTISA-N 428.500 2.685 30 1 IFEF C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(=O)CCCC)[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@]3(O)OC2 1772637259 IVKIZNPEMJPINL-GEXQILGLSA-N 430.541 2.922 30 1 IFEF COC1=CC(=O)C2=C(C1=O)[C@H](c1cc(OC)c(OC)cc1OC)[C@H](C)[C@@](C)(OC)[C@@H]2OC 2356733124 WOHCNRWBQRIZMB-SYCLWGHMSA-N 446.496 2.845 30 1 IFEF N#Cc1cnccc1COc1cnc(N2C[C@@H]3CC[C@H](C2)N3C(=O)OCC(F)(F)F)nc1 96269997 SFQBQYYGWHSCJC-IYBDPMFKSA-N 448.405 2.674 30 1 IFEF CNC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)nc(C#CCO)cn23)cc1C 199095650 SOUQUOHQWXWZBP-UHFFFAOYSA-N 431.418 2.772 30 1 IFEF C=C[C@@]1(C)CC(=O)[C@@]23OC(=O)O[C@H]4CCC(C)(C)[C@H]([C@H](O)[C@@H](OC(C)=O)[C@@]2(C)O1)[C@@]43C 253637065 BYJALTOVRIVOOH-CCDNRUGPSA-N 436.501 2.702 30 1 IFEF O=C(O)CN1C(=O)COc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587884301 IVFCRGILZNNKHX-UHFFFAOYSA-N 447.274 2.514 30 1 IFEF FC(F)(F)c1cccc(-c2nc(=NC[C@@H]3CC3(F)F)[nH]c(=NC[C@H]3CC3(F)F)[nH]2)n1 1857766662 XHKYLNZMSNXADF-DTORHVGOSA-N 436.335 2.930 30 1 IFEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CC)COC(C)=O)C=C(C)[C@@H]1C[C@H](OC(C)=O)C(=C)[C@H]21 2356602513 BNBOLBVFHQXKBS-GVUKCBQMSA-N 444.480 2.589 30 1 IFEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CC)COC(C)=O)C=C(C)[C@@H]1C[C@@H](OC(C)=O)C(=C)[C@H]21 2356602516 BNBOLBVFHQXKBS-ZCPXKWAGSA-N 444.480 2.589 30 1 IFEF C=CCNC(=O)N[C@@H]1C[C@H]2C(=O)Nc3ccc(C=Cc4ccc(O)cc4)cc3C(=O)N2C1 2356865516 WCAUXLLTNFNNQK-UTKZUKDTSA-N 432.480 2.583 30 1 IFEF COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CN)c(OC)c2)ccc1O 40379788 RUJGYNRHHOECPE-FCXRPNKRSA-N 425.437 2.528 30 1 IFEF O=C(C1CCC1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@@H]2C1 95797575 PNTOBEGYTHNSOZ-LSQMVHIFSA-N 432.495 2.523 30 1 IFEF C[C@@H](O)C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)Nc4ccccc4)C[C@@H]23)cc1 95877017 ONYAVZAYLWWDRV-MNVNNWCQSA-N 433.552 2.876 30 1 IFEF N#Cc1cccc(COc2ccc3c(c2)CN2C(=O)[C@@H](CO)N(C4CCCC4)C(=O)[C@H]2C3)c1 473089206 KODLJHJMADYXCU-DNQXCXABSA-N 445.519 2.536 30 1 IFEF O=C(OCc1ccccc1)N1CCN(/C(O)=N/S(=O)(=O)c2ccc(Cl)cc2)CC1 28129688 JPZMMVMCEJPMJJ-UHFFFAOYSA-N 437.905 2.897 30 1 IFEF COc1cccc(C#Cc2ccc([C@@H]3[C@@H](CO)N(C(=O)C4CCOCC4)[C@H]3C#N)cc2)c1 95897502 RHHLUGKXBTWJOO-GVAUOCQISA-N 430.504 2.700 30 1 IFEF C=C1C[C@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@H]2C[C@@H]1[C@@H](O)C3 102893816 VABLHCSPDCPVNA-ARTSAEHFSA-N 441.480 2.993 30 1 IFEF CCc1ncnc(-c2ccc(C(=O)N3CCCO3)c(OC)c2)c1C#Cc1ccc(N)nc1 148956416 CMRZMVRJIUDSGR-UHFFFAOYSA-N 429.480 2.869 30 1 IFEF C=CCOc1cc(C)c(C[C@H](N)C(=O)N[C@H](C)C(=O)NCCCc2ccccc2)c(C)c1 13735520 CUHPPIMVEZCFHU-YKSBVNFPSA-N 437.584 2.992 30 1 IFEF CS(=O)(=O)NC(=O)CCC/C=C\C[C@H]1C(=O)C=C[C@H]1/C=C/[C@@H](O)COc1ccccc1 102193623 JDZNOIPPHXAZSX-XYZRBNLBSA-N 447.553 2.546 30 1 IFEF C=C(C)C(=O)O[C@H]1C2=C(C)[C@H](OC(=O)C=C(C)C)C[C@@H](O)[C@]2(C)C[C@H]2OC(=O)C(=C)[C@H]21 238755844 OGDJWSPVKSSNNC-MNONAGEKSA-N 430.497 2.941 30 1 IFEF CCOC(=O)[C@H](C#N)[C@@]1(C(=O)OCC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587732317 LBZHMBNPFYOUHL-KWFDTGPKSA-N 427.270 2.584 30 1 IFEF COCCOc1cc2ncnc(/N=C3/C=C(O)C(OCC(F)F)=CC3=O)c2cc1OC 101035026 USEYHOYKEKYZGW-MXAYSNPKSA-N 435.383 2.926 30 1 IFEF C[C@@]12O[C@@H]3C[C@@H](O1)[C@]1(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CCOC6=O)CC[C@]5(O)[C@@H]4CC[C@@]1(C3)O2 2356399050 LTRPAEZAOIYDDB-QHUMMDHBSA-N 444.524 2.643 30 1 IFEF C=C[C@]1(C)[C@H](OC(C)=O)[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@H](OC(=O)C(C)C)[C@H]1C(=C)COC(C)=O 2356536602 ZAKFTJGESDMPOC-VHSOFCLKSA-N 436.501 2.605 30 1 IFEF N#Cc1c[nH]c(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2C2=CCCCC2)n1 103285588 WVMMRGLYZXMLHY-UHFFFAOYSA-N 441.513 2.512 30 1 IFEF CC(C)C[C@H](NC(=O)c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(=O)NCC#N 82065337 SQPODMLUZLCHFT-FQEVSTJZSA-N 427.526 2.541 30 1 IFEF O=C(Cc1cccnc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO 95873129 ZYEXGDLWBXQICQ-OBDYRVMHSA-N 429.564 2.837 30 1 IFEF C[C@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(C#N)cc3)c2)c2cncnc21 169707763 XPNKBLCLCMDCCC-OAHLLOKOSA-N 440.463 2.663 30 1 IFEF CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(O)nc3=O)cc2Cl)nn(C)c1=O 43151998 JFIWDBBXUIEFQL-UHFFFAOYSA-N 449.254 2.521 30 1 IFEF NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1SC(=Nc1ccc(Cl)cc1)N2CC1CCCCC1 2356316076 BMDNEKFOOIBWGI-MTHXSQLBSA-N 437.993 2.921 30 1 IFEF C=C(C)C(=O)O[C@@H]1C[C@](C)(O)C[C@H](OC(C)=O)C=C(C)C=C2OC(=O)C(COCC)=C21 2356562166 PLSSLFSHPGJMIE-ZDWFVDTJSA-N 434.485 2.671 30 1 IFEF C#CCNC(=O)C[C@@H]1c2nc(NCCCC)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 4222526 KTGMPEGFTUWJMH-MVAUCRKUSA-N 433.618 2.910 30 1 IFEF biogenic Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N/N=C/c1cnc2ccc(Br)cn12 28652805 ZFLTXSSEUQFHCZ-QGMBQPNBSA-N 438.263 2.626 30 1 IFEF COc1cc(OC)c(-c2cccc(CNc3nc(C#N)nc4c3ncn4CCCO)c2)cn1 40429577 WKSNMZVPQJBWBV-UHFFFAOYSA-N 445.483 2.772 30 1 IFEF CC(C)CC#Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)Cc4ccccc4)C[C@@H]23)cc1 95797809 CBPOMNGUZLMSSN-DPZBCOQUSA-N 430.548 2.824 30 1 IFEF NS(=O)(=O)c1ccc(CNC(=O)/C(Cc2ccccc2)=N/OCc2ccccc2)cc1 1857604615 MAVLDIQSLOCFSN-XTCLZLMSSA-N 437.521 2.766 30 1 IFEF Cc1ccc(N2C(=O)N(S(=O)(=O)c3ccccc3)C(C)(C)C2=NS(C)(=O)=O)cc1 2356311351 IKKQEKHIODIKBQ-UHFFFAOYSA-N 435.527 2.763 30 1 IFEF Cc1ccc(S(=O)(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC=O)C2=O)cc1 73139464 NXQFTPUSAJTTSM-QHCPKHFHSA-N 447.516 2.683 30 1 IFEF CC(C)(C)OC(=O)N1[C@@H](c2cn3cc(C#N)ccc3n2)c2scnc2C[C@@H]1C(=O)O 963149899 PMIOUORZNGFFOE-ZBFHGGJFSA-N 425.470 2.998 30 1 IFEF CCOc1c(OC)cc(/C=N/n2cnnc2)c2c1CN1CCc3cc4c(cc3[C@H]1C2)OCO4 1857648433 RCMMJZSVKFZZET-FIXKYYEXSA-N 447.495 2.952 30 1 IFEF COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(N3CCc4nc[nH]c4C3)C[C@H]1C)C2=O 2356509497 RFUINDZTIAMICY-RKFFSXRUSA-N 443.887 2.945 30 1 IFEF Cc1cc(COc2ccc(C(=O)NCC3(C(=O)NO)CCNCC3)cc2)c2ccccc2n1 36351982 SKOOTXQZWQKIPT-UHFFFAOYSA-N 448.523 2.727 30 1 IFEF CC(C)(O)CN[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1 222979299 SOGRAAUEXPKFCG-SKDZVZGDSA-N 430.940 2.973 30 1 IFEF C=C(C)C(=O)O[C@@H]1C2=C(C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]2(C)C[C@H]2OC(=O)C(=C)[C@@H]12 238767134 IPQFJABIBGZSAB-SSZAXIJOSA-N 432.469 2.566 30 1 IFEF COCCNCc1ccc(Nc2nccc(-c3ccc(N4CC[C@H](F)C4)c(C#N)n3)n2)cn1 1772587273 GVODMUIHQJBFCP-INIZCTEOSA-N 448.506 2.833 30 1 IFEF C=C1[C@H]2[C@H]3C[C@](C)(O)[C@H](OC(C)=O)CC[C@@](C)(OC(C)=O)[C@@H](O3)[C@@H]2[C@@H](C(C)C)C[C@H]1O 2356409244 CTJSBYKSXKTLNF-VBWXRZLCSA-N 438.561 2.768 30 1 IFEF CC1=CC[C@@]23OC(C)(C)[C@@H](O)C=C2C(=O)c2c(cc(O)c(c2O)CC(CO)=CCC1)C3=O 2356712407 BKEDHHFOCFGVBQ-UQBPGWFLSA-N 440.492 2.903 30 1 IFEF C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc2ccccc12 13840109 CBYBYXMTWANDTJ-AWEZNQCLSA-N 429.454 2.833 30 1 IFEF N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(Cc1ccccc1)C2=O 14953917 FGFYGPDMGRTRAO-HXUWFJFHSA-N 440.507 2.527 30 1 IFEF CC(=O)c1ccc(S(=O)(=O)N[C@@H](C2=CC(=O)c3c(O)ccc(O)c3C2=O)C(C)C)cc1 40919275 QKYBSXHZTNRHEY-OAQYLSRUSA-N 443.477 2.609 30 1 IFEF CCC#CCOC(=O)[C@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccc(C)cc2)n1 82071210 PFISEJSLMMGXAH-IBGZPJMESA-N 443.525 2.532 30 1 IFEF O=C(Nc1ccccc1F)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO 95869525 YQVKXFCAOYWMFO-GPXNEJASSA-N 433.483 2.790 30 1 IFEF O=C(c1ccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2c1)N1CCN(CCO)CC1 586903676 SRGDFVRLWFKQPB-UHFFFAOYSA-N 440.503 2.973 30 1 IFEF Cn1c(CO)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(=O)n1-c1ccccc1 587890936 GTOKIELTOPDZAU-UHFFFAOYSA-N 444.318 2.686 30 1 IFEF CSCC[C@@H](/N=C/c1c(O)nc(=O)n(-c2ccc(F)cc2)c1O)C(=O)OC(C)(C)C 1779666902 DPHFXTJPZDEZSW-XHADFYDMSA-N 437.493 2.665 30 1 IFEF O=C(O)C=CC=CC=C[C@]1(O)C=C(NC(=O)C=CC=CC2CCCCC2)C(=O)[C@@H]2O[C@@H]21 2356401392 BUSGWUFLNHIBPT-HJOGWXRNSA-N 425.481 2.514 30 1 IFEF Cc1cc(COc2ccc(CN3[C@@H](C(=O)NO)CCS3(=O)=O)cc2)c2ccccc2n1 594557 JHHLVVDASBMHIL-OAQYLSRUSA-N 441.509 2.532 30 1 IFEF CN(Cc1ccc(Cl)cc1)c1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1 13475460 DWWXFJMLOQBLOH-UHFFFAOYSA-N 434.931 2.980 30 1 IFEF C[C@H](CCOc1ccc(CCNC(=O)C=CS(C)(=O)=O)cc1)C1=CC(=O)C(C)(C)O1 2356446128 YZXBRAJZBQRSKA-MRXNPFEDSA-N 435.542 2.570 30 1 IFEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)CC(C)=CCC(=O)C(C)=CC[C@H](OC(C)=O)[C@]1(C)O[C@@H]21 2356737620 JNBMVQUUSKZDNU-SSIYGWBGSA-N 446.496 2.751 30 1 IFEF O=C(O)CCN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)CSc2ccccc21 29474144 GBKMVBCTZCVKSV-RDJZCZTQSA-N 430.551 2.626 30 1 IFEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1N(C)C(=O)[C@H]2[N+](=O)[O-] 587750416 IBAPCQCMAGCDBS-NCDWJDPGSA-N 434.265 2.988 30 1 IFEF CCOC(=O)c1cn2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc2n1 587890951 GXIPGXYSULPKPW-UHFFFAOYSA-N 431.279 2.923 30 1 IFEF C=CC(C)(C)[C@]12Nc3cc4c(cc3[C@]1(O)C[C@@H]1C(=O)N3CCC[C@@H]3C(=O)N12)C=CC(C)(C)O4 2356326260 WEXJWWWGKFNWHW-YYMWKTKSSA-N 449.551 2.998 30 1 IFEF CCc1ncnc(-c2ccc(C(=O)N3CC[C@@H](O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 148636669 LAIACFMZANZCBH-QGZVFWFLSA-N 447.926 2.943 30 1 IFEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cc1nn[nH]n1 587882526 DVVVHWSJVHIEQS-UHFFFAOYSA-N 430.295 2.816 30 1 IFEF CCCN1C(=O)C2=C(/C(=C3\C=C(Cl)C(C)=CC3=O)NN2)[C@@H]1c1ccc(O)c(OC)c1 103917505 NAGKTASZWCCFGR-FNGUVFISSA-N 427.888 2.962 30 3 IFEF C=CCO/N=C/c1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC 26981167 ZWRAHOUGKAXTRM-PLPMJULLSA-N 431.448 2.616 30 1 IFEF C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 36177239 WXDIYCAJONWGGG-JTQLQIEISA-N 437.390 2.814 30 1 IFEF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@@H]1CN(C)C 95709542 LWEPDIWGKODBDO-GSHUGGBRSA-N 443.569 2.555 30 1 IFEF C=C1[C@@H](O)C[C@@H]2[C@H]1C[C@]13CC[C@](C(C)C)(O[C@H]1OC(C)=O)[C@@H]3[C@@H](O)[C@@H](OC(C)=O)[C@@H]2C 238769049 JTZBNZLFISGTSK-VBUGCOLBSA-N 436.545 2.583 30 1 IFEF COc1ccccc1N1/C(=N/C(=O)[C@@H](C)Oc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 13556119 QRDZHQQUWCPLNL-VVWHWYMVSA-N 446.550 2.764 30 1 IFEF CC(C)C[C@@H](/C=N/N1CCOC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(F)cc1 45189238 FSRHDQPUZJCMRD-HGDOOPNHSA-N 434.512 2.939 30 1 IFEF CC#CCOc1ccc(Oc2ccc(S(=O)(=O)N[C@H](C(=O)NO)C(C)C)cc2)cc1 299820718 HPLGOKMFGIQAIQ-FQEVSTJZSA-N 432.498 2.689 30 1 IFEF COc1cc(NC(=O)c2ccc(C)c(C#Cc3cc(C(N)=O)c[nH]c3=N)c2)cc(OC)c1 1857558844 QGRPDFAOABWHIT-UHFFFAOYSA-N 430.464 2.571 30 1 IFEF C=C1COC(=O)[C@@H]2[C@H]1C[C@H](O)[C@@]2(O)COC(=O)C1=CC=C(C(C)C)C[C@H]2[C@@H]1CC[C@H]2C 39065397 AHBAQZQLKMGGRP-QAUKJAHTSA-N 430.541 2.946 30 1 IFEF biogenic,in-vitro C=C1[C@H]2[C@H]3C[C@](C)(O)[C@H](O)CC[C@@](C)(OC(C)=O)[C@@H](O3)[C@@H]2[C@@H](C(C)C)C[C@H]1OC(C)=O 2356412668 XJGCTQQBYYZDCQ-VBWXRZLCSA-N 438.561 2.768 30 1 IFEF C=C(C)[C@H](O)CC[C@@]1(C)[C@H](C=COC(=O)C=C(C)C)C(=CC(C)=O)C(=O)C(CO)=C[C@H]1O 2356437155 IPRGISIXZIYESP-XAISMOLKSA-N 446.540 2.727 30 1 IFEF C=C(C)C(=O)O[C@@H]1CC(C)=C[C@@H](OC(C)=O)CC(C)=C[C@@H]2OC(=O)C(COC(C)=O)=C21 2356659396 AFMOMFJUJHAVCE-RLLQIKCJSA-N 432.469 2.878 30 1 IFEF CC#CCn1c(N2CCC[C@@H](N)C2)nc(C#N)c1C(=O)NCc1cccc2ccccc12 29044218 NWOILSZVUJOLQK-HXUWFJFHSA-N 426.524 2.789 30 1 IFEF O=C1NC(=O)[C@](CC#Cc2ccc(F)c(F)c2)(S(=O)(=O)c2ccc(F)cc2)S1 40465048 KSBCQRGNGOKXNK-SFHVURJKSA-N 425.409 2.999 30 1 IFEF N#Cc1nc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2nc1C#N 586962737 YRWVPEFZIBQHKJ-VHSSKADRSA-N 433.497 2.791 30 1 IFEF CCN(CCN)c1ccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1NC(C)=O 653840734 YKCZPJDTUBPIML-UHFFFAOYSA-N 433.520 2.662 30 1 IFEF COc1ccc([P@@](=O)(OCC(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1 3817770 YYRRVFYCIQQYHU-CQGGRAHPSA-N 426.356 2.728 30 1 IFEF Cc1ccccc1[C@@H]1CC[C@@H](C(=O)O)N1C(=O)CNC(=O)[C@@H](S)Cc1ccccc1 13756720 WRLCVWPYCWOFQU-UFYCRDLUSA-N 426.538 2.769 30 1 IFEF C=C[C@@]1(C)C[C@@H](OC(C)=O)[C@H]2[C@](C)(O1)[C@@H](O)[C@@H](OC(C)=O)[C@H]1C(C)(C)CC[C@@H](O)[C@@]12C 238749234 XBSSPOFCZFWANI-MKJKKJNJSA-N 438.561 2.768 30 1 IFEF CCC(CC)O[C@@H]1C=C(S(=O)(=O)OCCCc2ccccc2)C[C@H](N)[C@H]1NC(C)=O 1857594908 HEUWQLDSAPHWPB-BHDDXSALSA-N 438.590 2.659 30 1 IFEF C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C(C)[C@H](OC(C)=O)C[C@@H]3OC(C)=O)[C@H](OC(=O)C(C)=CC)[C@@H]12 2356382785 NWNWZEGJEOFTAD-NPQRQOEHSA-N 446.496 2.956 30 1 IFEF CC#CCN1C=C(C(=O)OCC)[C@H](C)N(Cc2ccc(Br)cc2)S1(=O)=O 169356415 LAJBOSUJODRQFU-AWEZNQCLSA-N 441.347 2.670 30 3 IFEF CN1C(=O)N(CC[C@H](COc2ccc(-c3ccccc3)cc2)C(=O)NO)C(=O)C1(C)C 26818037 YUYXLIRWRFFNDS-GOSISDBHSA-N 425.485 2.917 30 1 IFEF N#Cc1nc(NCc2cccc(C3=C[C@H]4NC=C[C@@H]4C=C3)c2)c2ncn(CCCO)c2n1 101660133 YNVGSIYSVHWJLB-FXAWDEMLSA-N 425.496 2.747 30 1 IFEF COc1cccc(-n2ncc3c(N/N=C/c4ccc(NS(C)(=O)=O)cc4)ncnc32)c1 14946194 FLTLGSYXEIDYMN-FOKLQQMPSA-N 437.485 2.642 30 1 IFEF CCCCCCCCCCCCOCc1cn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O 96917276 YSDPBQKPLINJOX-ZCNNSNEGSA-N 426.554 2.615 30 1 IFEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(=O)OC)n1 587881932 GNUAREZAGXQMCS-UHFFFAOYSA-N 435.263 2.672 30 1 IFEF COc1ccc(Cl)cc1C#Cc1ccc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc2c1 587908092 UDXOQWARSDIFLB-ONTLXTELSA-N 440.879 2.719 30 1 IFEF N#Cc1ncc2nc1OCCCCCOc1cc(OCCO)c(Cl)cc1NC(=O)N2 14958195 BQPLWJRDSDNGNE-UHFFFAOYSA-N 433.852 2.958 30 1 IFEF CCCCO[C@H]1C[C@@H](C(=O)NCCC#N)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 82199209 SMPFETICUHZVEI-PMACEKPBSA-N 445.560 2.843 30 1 IFEF COc1ccc([C@H](C)[C@H](CS)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)cc1OC 253634320 QWQQFQAYTHDNGP-DOPJRALCSA-N 433.526 2.871 30 1 IFEF CS(=O)(=O)CC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587896108 LAKQPBUCTLZLRZ-UHFFFAOYSA-N 438.332 2.931 30 1 IFEF C=C1CC[C@H]2[C@@](C)(CCC(=O)N[C@@]2(C)COC(=O)[C@@H]2CCCN2)[C@@H]1/C=C/C1=CCOC1=O 1857614736 OLOTZDSWDWVPQN-ITAJTMSTSA-N 442.556 2.578 30 1 IFEF C=C1C(=O)O[C@@H]2[C@@H]1C[C@H]1O[C@]1(COC(C)=O)CC/C=C(\C)[C@@H](O)C/C=C(\C)[C@H]2OC(C)=O 96903852 VSTYNZDFMUKSDB-GSCLGNEASA-N 448.512 2.544 30 1 IFEF CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CC1 204988192 UQNDEKWHALOHNS-UHFFFAOYSA-N 443.483 2.900 30 1 IFEF CN(c1ccc(C#N)cn1)C1CCN(S(=O)(=O)c2ccc(-c3cnn(C)c3)cc2)CC1 1857759129 DKEBRBUNFRVGLP-UHFFFAOYSA-N 436.541 2.643 30 1 IFEF Cc1c(C(=O)NCc2ccc(C#N)cc2)sc(=O)n1Cc1ccc(C(=O)N(C)C)cc1 61928922 RYJNGDDTIBEUKM-UHFFFAOYSA-N 434.521 2.770 30 3 IFEF O=C1[C@H]2CC[C@@H]3/C(=N\OCc4ccccc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C(=O)N1Cc1ccccc1 102379721 SGYKTXYLIQOTCW-AHEXPFLJSA-N 448.519 2.512 30 1 IFEF CC(C)(C)OC(=O)NCC1CCN(C(=O)[C@@H]2CCC(=O)N2Cc2ccc(C#N)cc2)CC1 169340829 QBHFSNMEZRVKNP-FQEVSTJZSA-N 440.544 2.813 30 1 IFEF CCOC(=O)[C@H](CS)NC(=O)[C@H]1CCCN1C(=O)[C@H](C)c1ccc(CC(C)C)cc1 253684933 UAODFZQNTNWKTN-LSTHTHJFSA-N 434.602 2.957 30 1 IFEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)[C@H]3C(=O)C[C@@H](C4=C[C@H](O)OC4=O)[C@]3(C)CC[C@H]21 255271737 UNNDUJZAXNGVNN-KRCNWOQRSA-N 442.552 2.968 30 1 IFEF C[C@@H](CCOc1ccc(CCNC(=O)C=CS(C)(=O)=O)cc1)C1=CC(=O)C(C)(C)O1 2356446127 YZXBRAJZBQRSKA-INIZCTEOSA-N 435.542 2.570 30 1 IFEF C[C@H](C=C[C@@H]1O[C@]1(C)[C@@H]1O[C@H](CC(=O)O)CC[C@@H]1C)C[C@@H]1O[C@@H]1[C@H](C)[C@H](O)[C@@H](C)O 2356806511 VULMIWSIXLIOMO-PIGPHJRUSA-N 426.550 2.530 30 1 IFEF COC(=O)N(C)[C@H](CC(=O)N1CCN([C@@H](C#N)c2cccnc2C)CC1)c1ccccc1 13833254 KCNFJCRMUHVBER-YADHBBJMSA-N 435.528 2.929 30 1 IFEF CCCCCCn1c2nc(=O)n(-c3ccccc3)c(=O)c-2cc2c1C(=O)C(OC)=CC2=O 27866445 HKTWSHTXWWIENC-UHFFFAOYSA-N 433.464 2.989 30 1 IFEF COC[C@@H](C)N1C(=O)[C@@]2(N=C1N)c1cc(C#CC3CC3)ccc1CC21CCC(OC)CC1 201240278 RWBSXRBMZAYYSD-JVKUYEIASA-N 435.568 2.967 30 1 IFEF C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(=CCOC(C)=O)COC(C)=O)CC(=C)[C@@H]1CC=C(C)[C@H]12 2356592917 PNORYAPFGPETGD-BIRZXAFVSA-N 444.480 2.591 30 1 IFEF CCOc1cccc(-c2ccc(C3=CCN(S(=O)(=O)CC(=O)NO)CC3)cc2C)c1 1494172 JYHCJUBSWRQINP-UHFFFAOYSA-N 430.526 2.985 30 1 IFEF N#Cc1c(-c2cccc(NC(=O)[C@H](O)CCC(=O)O)c2)cc(-c2ccc(O)cc2)nc1N 13488180 DAUHRLYFSPRRIH-HXUWFJFHSA-N 432.436 2.739 30 1 IFEF COc1ccccc1NC(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO 95866214 PMXRCYBEGYOBAS-OTNCWRBYSA-N 445.519 2.660 30 1 IFEF N#CCCC#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ncccc3O2)nc1=O 220009161 OICWFSUCELNEGC-LJQANCHMSA-N 440.459 2.735 30 1 IFEF NC(=O)c1cccc2c1O/C(=C\c1ccc(N3CCN(c4ncccn4)CC3)cc1)C2=O 1857541796 ZFNHGEZMVBWGNY-HKWRFOASSA-N 427.464 2.518 30 1 IFEF CC(C)NC(=N)N/N=C\c1ccc(-c2cn3cc(/C=N\NC(=N)NC(C)C)ccc3n2)cc1 40496724 LSNLRXNNWYRMGP-ZDZOGZAPSA-N 446.563 2.714 30 1 IFEF N#Cc1cccc(Oc2ncnc(N3CCC(Oc4ncc(F)c(N)n4)CC3)c2F)c1 49021917 ZIKYOYRPXLQDNN-UHFFFAOYSA-N 425.399 2.839 30 1 IFEF CC(=O)Nc1ccc(Nc2nccc(-c3ccc(N4CCN(C)CC4)c(C#N)c3)n2)cn1 113826387 OKNIZOCXEVVMIG-UHFFFAOYSA-N 428.500 2.864 30 1 IFEF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC3=C4c5ccc(O)c(O)c5OC[C@@]4(O)CC3=CC1=O)O2 587409671 SHMSGPADTITATC-DQEYMECFSA-N 447.443 2.573 30 1 IFEF C=CC(C)(C)[C@]1(C[C@H](NC(=O)[C@@H](O)Cc2ccccc2)C(=O)O)C(=O)Nc2ccccc21 1772491035 QZMIWNADYPPZTF-RLSLOFABSA-N 436.508 2.652 30 1 IFEF C[C@@H]1Cc2c(c(O)cc3c2[C@H](O)[C@@H]2[C@]4(C)C=CC(=O)C(C)(C)[C@@H]4C[C@@H](O)[C@]2(C)O3)C(=O)O1 2356808548 YXQWJUBIVWMQKE-OATZDYKXSA-N 442.508 2.847 30 1 IFEF CO/N=C1/c2sccc2[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[C@@H]1O 5822598 JDHFUGJVMSDXFK-CFULMPDGSA-N 445.541 2.766 30 1 IFEF CCCS(=O)(=O)Nc1ccc(-c2ccc(-c3ccccc3)n2CC(=O)N=C(N)N)cc1 29040192 OITNKDHZZLAECB-UHFFFAOYSA-N 439.541 2.774 30 1 IFEF N#Cc1ccc2c(=O)cc(C(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)oc2c1 36126706 VJPTYAZXVBTBPT-UHFFFAOYSA-N 431.448 2.788 30 1 IFEF COc1ccccc1NC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1 95866216 PMXRCYBEGYOBAS-RQTOMXEWSA-N 445.519 2.660 30 1 IFEF O=C(COc1ccc2c(c1)Cn1c(c(O)n(-c3ccc(-c4ccccc4)cc3)c1=O)C2)NO 169723067 UKCIVNXLHGIPMO-UHFFFAOYSA-N 443.459 2.848 30 1 IFEF CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(C#N)cc3[C@@]23NC(=N)N(CC2(C)COC2)C3=O)C[C@H]1C 473197995 COAXYAPFKPSVLK-CGIQTICUSA-N 436.556 2.780 30 1 IFEF NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2[C@H]1SC(=Nc1ccc(Cl)cc1)N2Cc1ccc(F)cc1 2356508670 NBWGAFSZNPLOBJ-LFDJNIOPSA-N 449.935 2.680 30 1 IFEF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)C 95664972 DUVQMJBDYVSPLO-HMFYCAOWSA-N 434.602 2.559 30 1 IFEF Cc1cc(C)cc(NC(=O)Cc2ccc(/N=C3\N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)c1 9860451 FTSQXTQDVCKPDD-RTBURBONSA-N 429.567 2.974 30 3 IFEF CN1c2ccc(C#Cc3cccnc3)cc2[C@H]2[C@H](CCN2C(=O)C2CCOCC2)[C@@H]1CO 95877797 AOTYGTDYPPNJDT-IEZKXTBUSA-N 431.536 2.608 30 1 IFEF C=C(C(=O)O)[C@@H]1CC[C@](C)(O)[C@H]2CC[C@@](C)(O2)[C@H](OC(C)=O)CC[C@](C)(OC)[C@@H](O)C1 2356513080 QTJFUWKWNTVSSO-UUHQUXNKSA-N 442.549 2.594 30 1 IFEF Cc1cc(C)cc(NC(=O)Cc2ccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)c1 9860452 FTSQXTQDVCKPDD-RBUKOAKNSA-N 429.567 2.974 30 3 IFEF COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](CC#CCN3CCCC3)C(=O)O)cc2)cc1 13862464 PTRUGAYWWQMKAT-QFIPXVFZSA-N 442.537 2.583 30 1 IFEF N#Cc1ccc(Cn2cncc2CN(CCCN)[C@@H]2CCN(Cc3ccccc3)C2=O)cc1 40698358 NJRTXLQMEKTXLZ-RUZDIDTESA-N 442.567 2.755 30 1 IFEF CN1c2ccc(C#Cc3cccnc3)cc2[C@@H]2[C@@H](CCN2C(=O)C2CCOCC2)[C@H]1CO 95877796 AOTYGTDYPPNJDT-GPUOULLFSA-N 431.536 2.608 30 1 IFEF CCc1ncnc(-c2ccc(C(=O)N3CCC[C@@H](O)C3)c(C)c2)c1C#Cc1ccc(N)nc1 148580722 WKXLDCTVVNFJRQ-HXUWFJFHSA-N 441.535 2.988 30 1 IFEF COC(=O)C/C=C\[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1cccc(C#N)c1)[C@@H]23 299864540 MKRLFXGCVSDGCY-NOMDAWJZSA-N 443.569 2.541 30 1 IFEF FC(F)(F)c1cccc(-c2nc(=NC[C@@H]3CC3(F)F)[nH]c(=NC[C@@H]3CC3(F)F)[nH]2)n1 1857766663 XHKYLNZMSNXADF-IUCAKERBSA-N 436.335 2.930 30 1 IFEF N#Cc1ccc(CC(=O)Nc2cncc(C(=O)c3cn(C4COC4)c4ncncc34)c2)cc1 169707775 JYFSERZZRIJUOH-UHFFFAOYSA-N 438.447 2.681 30 1 IFEF Cc1cc(NS(N)(=O)=O)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895407 CNXLZYYZMPXWDV-UHFFFAOYSA-N 426.325 2.628 30 1 IFEF C#Cc1cccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(C)(=O)=O)n3)ccc2=O)c1 1772653790 ZEAMKRDCAXMQDZ-UHFFFAOYSA-N 433.411 2.757 30 1 IFEF C=CC[C@@]12C=C(OC)[C@H](OC(C)=O)[C@@](OC)([C@H](c3cc(OC)c4c(c3)OCO4)[C@H]1C)[C@H]2O 2356390457 CKBXQLRPZPCJNK-QLNJTIRSSA-N 446.496 2.941 30 1 IFEF C#CCNC(=O)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCc2ccc(CO)cc2)O1 13656556 GJSLLADTHYEUIV-DVECYGJZSA-N 445.471 2.965 30 3 IFEF CCOC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)c1ccc(CC(C)C)cc1 28639622 UAODFZQNTNWKTN-UXPWSPDFSA-N 434.602 2.957 30 1 IFEF CC(C)C[C@H](NC(=O)c1cccc(-c2ccccc2S(C)(=O)=O)c1)C(=O)NCC#N 82065536 BRDIBHSBBIRCCQ-IBGZPJMESA-N 427.526 2.541 30 1 IFEF C#CCN1C(=O)C(=O)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587884501 MWZWCECWHWRILX-UHFFFAOYSA-N 425.271 2.866 30 1 IFEF C=C(C)[C@@H](O)Cc1c(OC)c(O)cc2oc3c4c(cc(O)c3c(=O)c12)O[C@H](CO)C4(C)C 1772588829 MELTVOCEXJVGBK-YVEFUNNKSA-N 442.464 2.876 30 1 IFEF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C=O)[C@]1(O)C[C@@H](OC=O)[C@H]2c1ccc(=O)oc1 2356677135 IMUQTVUAYADFFF-GTGJACJGSA-N 444.524 2.572 30 1 IFEF C[C@]1(C(=O)NS(=O)(=O)c2cccc(C#N)c2)CCN1C(=O)c1cccc2ccccc12 61903137 CSXLGYBDOBPKMY-HSZRJFAPSA-N 433.489 2.821 30 3 IFEF CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@@]21C 2129065 IZCYHZAQYDURFA-BTRFTSHOSA-N 446.540 2.923 30 1 IFEF biogenic COc1nc(Nc2ccc(C#N)c(OCCC(C)C)c2)nc(OCCN2CCOCC2)n1 95921008 VZBHPTCAQDOYJZ-UHFFFAOYSA-N 442.520 2.631 30 1 IFEF in-vitro C=C1c2ccoc2C[C@H]2[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(O)C(C)(C)C=CC(=O)[C@]21C 138049012 NGBVPZHTINWZFH-WZMHDAGDSA-N 428.481 2.861 30 1 IFEF CC1=C(C(N)=O)[C@@H](c2ccc(N(C)C)cc2)N2NC(SCc3ccc(C#N)cc3)=NC2=N1 473134090 BPEWRPVQVOMDAF-HXUWFJFHSA-N 445.552 2.904 30 1 IFEF NC(=O)c1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Br 587881553 QBCZQLUXRZKPRP-UHFFFAOYSA-N 441.112 2.960 30 1 IFEF Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@@](O)(c2ccccc2)C(F)(F)F)CC1 13833207 RBBXNISSVQRRRT-TZIWHRDSSA-N 432.446 2.939 30 1 IFEF C=C(C)[C@@H](C/C=C(\CC(C)=O)C(=O)OC)C[C@@]1(OC)O/C(=C\C(C)=O)C=C1C(=O)OC 14694876 DLDHIXFQQWPAHV-DBMFJDGMSA-N 434.485 2.983 30 1 IFEF C=C1CC[C@@H]2[C@](C)(CCC[C@@]2(C)CO)[C@H]1CO[C@@H](C(=O)OC)[C@H](CC(=O)O)C(=O)OC 34012776 FCYLLGSBJNTSAP-DZYDHYRWSA-N 440.533 2.580 30 1 IFEF Cc1c(CCN2CCN(C(=O)Cc3cc(F)c(C#N)cc3F)CC2)ccc2c1COC2=O 168532666 XSNLAQTXCNEVIY-UHFFFAOYSA-N 439.462 2.745 30 1 IFEF CN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)cc21 219318981 MNEOBAAFLAQMKF-VKDGWMQASA-N 432.499 2.703 30 1 IFEF C=C(O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O)[C@@H]1OC)[C@@H](/C=C/C=C/C=C/C(=O)CC)OC(=O)CC 238752398 DEDMDFCQZZPYIF-VWPJZOIASA-N 438.517 2.622 30 1 IFEF COC1=C[C@@H](C)[C@H]2C[C@H]3O[C@H](O)C[C@H]4[C@@H](C)[C@H](OC)[C@@H](OC(C)=O)[C@H]([C@@]2(C)C1=O)[C@]43C 255274686 WAMVEYUDRXYJRJ-GVJAOTARSA-N 436.545 2.704 30 1 IFEF O=C(NC1CCCC1)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=Nc3cccc4ccccc34)S[C@H]12 2356804257 ABBUEIXKTSHLDW-SDZDHKAXSA-N 425.554 2.701 30 1 IFEF CC(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4ccccc4)C[C@H]23)cc1 95797808 CBPOMNGUZLMSSN-OASJLCFRSA-N 430.548 2.824 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)CN2CCNCC2)cc1 587884405 LGEWIJWRMPUMSI-UHFFFAOYSA-N 444.362 2.792 30 1 IFEF CCCCNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(/C=C/C(=O)NO)cc1 1857533687 DYKJZQRPCQBIFI-KCQSEKJDSA-N 448.523 2.944 30 1 IFEF CC[C@H](C)C(=O)O[C@]12C[C@H](C)[C@@]3(O)[C@@H]4C=C(C)C(=O)[C@@]4(O)CC(CO)=C[C@@H]3[C@@H]1C2(C)C 2356538897 UTWPUNYNNNYPEZ-IQNMGMNNSA-N 432.557 2.556 30 1 IFEF C#CC(=O)N(c1ccc(-n2cnnn2)c(C)c1)[C@H](C(=O)NC1CCCC1)c1ccccc1 1376645 KIJWMNGYJJJHAB-QHCPKHFHSA-N 428.496 2.737 30 1 IFEF COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)NCCC#N)c1 4500167 AGEGLCBTXYZGPI-CTNGQTDRSA-N 437.496 2.534 30 1 IFEF CN1C(=O)[C@@H]2CN(c3ccc(F)cn3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N 34788555 CHTLTXJCMNCJSN-MBSDFSHPSA-N 446.511 2.939 30 1 IFEF CCC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95715969 WGTDVTZBAFFSMW-MSYCTHLASA-N 449.551 2.570 30 1 IFEF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@@H]1CN(C)Cc1ccncc1 95726509 PZOVVHZKRXAXNY-KHCICDEESA-N 448.567 2.590 30 1 IFEF C=C1[C@@H]2C[C@@]3([C@@H]4C[C@@H]5[C@@]6(C)CC[C@@H](O)[C@@]5([C@H]4N(CC)C6)[C@@H]3C[C@@H]2OC(C)=O)[C@@H]1OC(C)=O 102255902 LBTGOQKCUJMQQK-PTDPDWFWSA-N 443.584 2.933 30 1 IFEF CN1C(=O)Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4NC5CCC4CC5)cc3)ccc21 169709126 RFWWDMICQIKALN-OJDUGZSWSA-N 428.536 2.954 30 1 IFEF C=C1C[C@@H]2O[C@@H]([C@H]3[C@H](C(C)C)[C@@H](O)C[C@](C)(OC(C)=O)[C@@H]23)[C@@](C)(OC(C)=O)CC[C@H]1O 238786292 DRGNCJVGVLURDB-YSMFLZANSA-N 438.561 2.768 30 1 IFEF Cn1ccnc1SCC1=CC(=O)[C@@]2(CO1)N[C@@H](C(=O)C(F)(F)F)Cc1ccccc12 962714969 SLYHFLZPFUZJKK-BEFAXECRSA-N 437.443 2.537 30 1 IFEF COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4ccc5c(c4)OCO5)c(=O)n32)cc1 716416 RFIVYKZVAUBHIB-IYMWYRQMSA-N 448.500 2.562 30 1 IFEF COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccccc4C#N)CC3)CN(C)[C@@H]1C2 28950363 HZHOVOHGWFXBLL-TZBSWOFLSA-N 444.579 2.951 30 1 IFEF C[C@@H]1CC/C(=N\Nc2ccccc2I)c2ncc(C(=O)O)c(=O)n21 40639593 GNFFMBUBQAJYDR-FLNUOUKISA-N 438.225 2.717 30 1 IFEF CCOc1cccc2c1S(=O)(=O)N/C2=C1\C(=O)[C@H](C(C)(C)C)N(CCC(C)C)C1=O 141541915 WOXUMXXCOWJRBM-KBZZJAQTSA-N 434.558 2.960 30 1 IFEF N#Cc1nc2nc(-c3sccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2nc1C#N 587170639 SDEQAOPJSKZXDF-UHFFFAOYSA-N 425.430 2.765 30 1 IFEF CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N1CCN(C)CC1 653840723 ULCMFUMANIGNAN-UHFFFAOYSA-N 445.531 2.629 30 1 IFEF CC(=O)OC[C@H]1[C@]2(C)C(=O)C=C[C@@H]3C(=O)O[C@H]([C@H]4O[C@H]5C[C@H](c6ccoc6)C=C5[C@]41C)[C@H]32 95485890 DYUYDCZJFSICQV-HOVMFGEOSA-N 438.476 2.963 30 1 IFEF biogenic,in-vitro CCOc1cc(C#N)ccc1S(=O)(=O)Nc1cc2cc(C)c(=O)n(C)c2cc1OC 1772576657 LPVPWCQDKRDPCW-UHFFFAOYSA-N 427.482 2.927 30 1 IFEF Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)cc1C#Cc1cnc(N)nc1 1772596630 ANXPSZHLFBYPGH-UHFFFAOYSA-N 440.551 2.767 30 1 IFEF C=C1C(=O)O[C@H]2[C@H]1CCC(Cn1cc(CNC(=O)c3ccccc3)nn1)=CCC[C@@]1(C)O[C@@H]21 1857770285 CIGUJYYNCWVQDY-DEJKCJRPSA-N 448.523 2.964 30 1 IFEF Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(CCCCO)O[C@H]1C)C3 2356575791 BHMANUCCHDFTFH-PIPLOTLNSA-N 432.469 2.752 30 1 IFEF C[C@@H]1Cc2c(c(O)cc3c2[C@H](O)[C@H]2[C@](C)(O3)[C@@H](O)C[C@H]3C(C)(C)C(=O)C=C[C@@]23C)C(=O)O1 2356808546 YXQWJUBIVWMQKE-IKAMRQDQSA-N 442.508 2.847 30 1 IFEF C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2[C@@H](O)[C@@H]1CC3 49113975 UPOQXKPJCTYOQZ-QHKPHWDESA-N 441.480 2.993 30 1 IFEF CNC[C@H]1Oc2cc(C#CC3CCCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95731933 PTEAFCJBUOPAHG-NJNPRVFISA-N 434.602 2.606 30 1 IFEF C[C@]12CC[C@H]3[C@@H](CC[C@@]45C[C@H]6C[C@@H](O[C@@H](O6)O4)[C@]35C=O)[C@@]1(O)CC[C@H]2c1ccc(=O)oc1 2356765699 JOXNMSMDEQEGKG-YMSIGRRASA-N 442.508 2.890 30 1 IFEF CC(C)C[C@H](C(=O)NO)N1CCNc2cc(OCc3ccccc3)ccc2S1(=O)=O 13518153 JRXNWTIRACLYGX-LJQANCHMSA-N 433.530 2.602 30 1 IFEF CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)nc2)CC1 103269264 CUNKRZCLZQPSJX-UHFFFAOYSA-N 430.516 2.669 30 1 IFEF O=C(O)CCC(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887307 JUGSKFRAXCDOHG-UHFFFAOYSA-N 434.279 2.902 30 1 IFEF C=C(C(=O)O)[C@@H]1CC[C@](C)(O)[C@H]2CC[C@@](C)(O2)[C@H](OC(C)=O)CC[C@](C)(OC)[C@H](O)C1 2356513082 QTJFUWKWNTVSSO-ZCJFVORRSA-N 442.549 2.594 30 1 IFEF CSC(=S)[C@@H](C#N)C(=O)N1NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 195213789 HFQCUSJHMOGWQF-VWPKTGOWSA-N 447.541 2.740 30 1 IFEF CC1=CC2=C([C@H]3c4cccc(Br)c4CCN3C)C(=O)[C@](C)(O)[C@@H](O)C2=CO1 963278378 ATNODQURJJOQIG-SVFBPWRDSA-N 432.314 2.787 30 1 IFEF CO[C@@H]1[C@H](OC(=O)NC2(C(N)=O)CCCC2)CC[C@]2(CO2)[C@@H]1[C@@]1(C)O[C@@H]1CC=C(C)C 45285292 MQIQBHVNONYWJH-GKHUVYMASA-N 436.549 2.587 30 1 IFEF CN1C(=O)[C@H]([N+](=O)[O-])[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587578397 QNTYJWLXVBWSSI-HARLFGEKSA-N 432.388 2.871 30 1 IFEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)CCN2CCC[C@H](O)C2)cc1 587917392 IYPKKHQXNAFQOZ-FQEVSTJZSA-N 433.957 2.979 30 1 IFEF COc1cccc(C#Cc2ccc3c(c2)CCn2c-3cc(OC[C@H]3COCCO3)nc2=O)c1 653621404 YWHSDFFFRYBABR-JOCHJYFZSA-N 444.487 2.669 30 1 IFEF C/C(NCCN1CCOCC1)=C1/C(=O)c2ccccc2[C@@]12NCCc1ccc(F)c(C)c12 962374675 MCXVENDYJOEXIS-INZJWMLVSA-N 435.543 2.916 30 1 IFEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)[C@H](O)C[C@](C)(OC(C)=O)[C@H]23)[C@@](C)(OC(C)=O)CC[C@H]1O 2356415992 DRGNCJVGVLURDB-YPYCETJPSA-N 438.561 2.768 30 1 IFEF C=CCNc1ncnc2c1ncn2[C@H]1CN(Cc2cccc3ccccc23)C[C@@H](CO)O1 61905841 VXGPSRYWWZCXKD-PZJWPPBQSA-N 430.512 2.969 30 3 IFEF CC1(C)SCCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO 13801780 GAQJSKIBXSLAJK-KRWDZBQOSA-N 437.543 2.654 30 1 IFEF C[C@@H]1CN(C(=O)OCC(F)(F)F)CCN1c1ncc(OCc2ccncc2C#N)cn1 84740822 UFJZVFBUUIBTHV-CYBMUJFWSA-N 436.394 2.532 30 1 IFEF C#CCN1C(=O)[C@H](C(=O)OCC)[C@@]2(NCCc3c(Cl)cc(Cl)cc32)c2cccnc21 963121456 LNANKFOTQPKYJM-XMSQKQJNSA-N 444.318 2.937 30 1 IFEF C=C[C@](C)(CCC=C(C)C)O[C@H]1O[C@H](COC(=O)[C@@H](C)CC)[C@H](O)[C@@H](O)[C@@H]1OC(C)=O 2356678738 RKHVHPLYSACKRB-RVOONJAJSA-N 442.549 2.662 30 1 IFEF CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]1C 255209955 FSUYLKHEACAPTQ-VBAKSPCYSA-N 439.593 2.851 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc(C(=O)N2CCOCC2)c1 587887796 ALUJNILTASEOTN-UHFFFAOYSA-N 432.307 2.571 30 1 IFEF CC(=O)O[C@@H]1C[C@]23O[C@@H]2C2=C(C)C(=O)O[C@@H]2C[C@@H]3[C@@]2(C)[C@@H]1C(C)(C)C=C[C@H]2OC(C)=O 2356340496 QKWMNWXAGPGUDJ-PQFUYSLVSA-N 430.497 2.871 30 1 IFEF C[C@@]12O[C@@H]3C[C@@H](O1)[C@]1(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@]1(C3)O2 2356401305 ZDHJQLQXZIVSQO-ZCUZTACISA-N 444.524 2.643 30 1 IFEF C=CCNC(=O)N[C@H]1[C@@H]2C(=O)C[C@H](c3ccc(O)cc32)[C@H]1C(=O)OCC[Si](C)(C)C 195134100 IXUZLHJYTICRRL-MDNKFWRPSA-N 430.577 2.897 30 1 IFEF CO[C@@H]1[C@@H](C)C[C@@]2(Cc3ccc(C#N)cc3[C@@]23NC(=N)N(CC2(C)COC2)C3=O)C[C@H]1C 473197997 COAXYAPFKPSVLK-YHAQNDJKSA-N 436.556 2.780 30 1 IFEF COC(=O)c1[nH]nc(Br)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587890543 LRIIJDVZBCMVRH-UHFFFAOYSA-N 445.100 2.976 30 1 IFEF CSCC[C@H](/N=C/c1c(O)nc(=O)n(-c2ccc(F)cc2)c1O)C(=O)OC(C)(C)C 1779666901 DPHFXTJPZDEZSW-URMYYVDKSA-N 437.493 2.665 30 1 IFEF C=C1c2ccoc2C[C@@H]2[C@@H]1[C@H](O)[C@H](OC(C)=O)[C@]1(O)C(C)(C)CC[C@@H](OC(C)=O)[C@]21C 2356420610 IHXOABPCUNFFPZ-NHPREHGTSA-N 432.513 2.877 30 1 IFEF C=C1[C@H](O)[C@@]23C[C@@H]1C[C@@H]1OC(C)(C)O[C@@H]4CCC(C)(C)[C@@H]5[C@H](OC(C)=O)[C@@]2(O)OC[C@]54[C@H]13 2356736084 SQVFTTHBEBEDMR-OLHCCUTHSA-N 448.556 2.537 30 1 IFEF C=C1CC[C@H](C(C)C)[C@@H]2[C@@H]1[C@H]1O[C@H]2[C@](C)(OC(C)=O)CC[C@H](OC(C)=O)[C@@](C)(O)[C@@H]1O 2356853902 RKNQWBAASSKBBV-UDIFPEJESA-N 438.561 2.768 30 1 IFEF COc1ccc(S(=O)(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NO)cc1 13440816 PXXHZUKUUBADFC-GFCCVEGCSA-N 443.319 2.543 30 1 IFEF CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCC[C@H]1C#N 40897475 VWNKXXAPMLZFHW-KSZLIROESA-N 436.478 2.950 30 1 IFEF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)C 95699514 DUVQMJBDYVSPLO-SPEDKVCISA-N 434.602 2.559 30 1 IFEF CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)C1CCC1)O2 95701226 VTVGPLBFHLLMOS-FGSXEWAUSA-N 441.572 2.712 30 1 IFEF CC(C)=CC(=O)C/C(C)=C/COc1ccc(CCNC(=O)/C=C/S(C)(=O)=O)cc1O 238737984 VDGPSERXPLNDDM-GMBHSJTJSA-N 435.542 2.860 30 1 IFEF C[C@@]1(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)NC(=S)NC1=O 587897218 XGAMDUNIHVXUCZ-NRFANRHFSA-N 446.359 2.923 30 1 IFEF CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)C[C@H](C)N 653817010 SOPLLSFJRIJCNO-ZDUSSCGKSA-N 433.520 2.661 30 1 IFEF C=C(C(=O)O)[C@]1(O)C[C@]2(C)C(=CC1=O)C=C[C@H](OC(=O)C=CC=C[C@H](CC)CO)[C@H]2C 2356387873 KHPKOLUDHGTNRD-IKJPNTLTSA-N 430.497 2.512 30 1 IFEF C=CC(C)(C)[C@]12C[C@]3(OC)C(=O)NC(=Cc4c[nH]cn4)C(=O)N3[C@]1(C)Nc1ccccc12 2356786380 APFORWQLUJNXEN-VXNXHJTFSA-N 433.512 2.747 30 1 IFEF N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])s2)[n+](=O)c2cc(C(F)(F)F)ccc2n1O 377845812 SHIQOLNBAVBDDX-UHFFFAOYSA-O 426.312 2.906 30 1 IFEF C=C1Nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2S(=O)(=O)N1 587896833 QEOBEUBOCOOQCF-UHFFFAOYSA-N 436.320 2.879 30 1 IFEF CS(=O)(=O)c1cc(C(=O)O)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896241 NKYABXCZRAOSTL-UHFFFAOYSA-N 440.304 2.806 30 1 IFEF CC[C@@H](C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O 1772598887 MDZLMPSQMGFHSW-FZKQIMNGSA-N 439.495 2.736 30 1 IFEF Cc1cccc([C@H]2CC[C@@H](C(=O)O)N2C(=O)CNC(=O)[C@@H](S)Cc2ccccc2)c1 13756717 MUUFSQHEJSEUOA-AABGKKOBSA-N 426.538 2.769 30 1 IFEF CC(C)(C)c1nnc2sc(SCC(=O)[C@@H](C#N)c3nc4ccccc4[nH]3)nn2c1=O 17819926 OTDYBJYVFBJBSF-SNVBAGLBSA-N 439.526 2.688 30 1 IFEF CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CC1CC1)O2 95700133 YPQAGKNPQGULSC-NJNPRVFISA-N 441.572 2.568 30 1 IFEF C=C1[C@@H](O)C[C@@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@](C)(O)[C@@H](OC(C)=O)CC[C@@](C)(OC(C)=O)[C@@H]2O1 96937429 CTJSBYKSXKTLNF-MEUIQICESA-N 438.561 2.768 30 1 IFEF CSC=CC(=O)O[C@@H]1C[C@](C)(O)C(=O)CC[C@]2(C)O[C@@H]2[C@@H](OC(C)=O)[C@@H]1C(C)C 2356733691 PETOZMLBLGBQEC-IGALEPNSSA-N 428.547 2.640 30 1 IFEF COC1=C/C(=C\NNc2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)C(=O)C=C1 13120226 JYMZMWKMAXKLAM-DTQAZKPQSA-N 430.472 2.887 30 3 IFEF CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 255202977 CPKKJYZQIKWTKM-URZPEQKOSA-N 446.540 2.923 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-n2cc(C(=O)O)nn2)c1 587882417 ZBAPXTGRHQOYEO-UHFFFAOYSA-N 429.263 2.983 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-n2cc(C(=O)O)nn2)cc1 587885966 HBQXVEBTCBYXRW-UHFFFAOYSA-N 429.263 2.983 30 1 IFEF C=CC(C)(C)[C@]12C[C@@]3(OC)C(=O)NC(=Cc4c[nH]cn4)C(=O)N3[C@]1(C)Nc1ccccc12 2356786378 APFORWQLUJNXEN-RBZQAINGSA-N 433.512 2.747 30 1 IFEF N#Cc1ccc(N(Cc2ccccc2)n2cnnc2)cc1-c1ccc(OS(N)(=O)=O)cc1 66098890 VSPOGFQZRSJBFQ-UHFFFAOYSA-N 446.492 2.869 30 1 IFEF OC[C@@H]1[C@@H](c2ccc(C#CC3(O)CCCC3)cc2)[C@H]2CN(Cc3cncnc3)CCCCN12 95877313 XBLMBZLFERXHHT-CYXNTTPDSA-N 446.595 2.558 30 1 IFEF CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 118920792 CPKKJYZQIKWTKM-GTCMEMFRSA-N 446.540 2.923 30 1 IFEF COC(=O)CCCON=C1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 1857582073 OQAVOKQAFMQZJC-VSUDMRMVSA-N 427.501 2.697 30 1 IFEF COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC=O)c2)c(OC)c1 209732721 POSHWWRILMRTTE-JXMROGBWSA-N 435.498 2.918 30 1 IFEF CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@H]2O[C@@H](OC)C[C@H]2C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO 238732210 OLYODQNVRZWTDC-TYWDAYFHSA-N 438.561 2.793 30 1 IFEF C#CCOc1ccc(C(=O)N[C@H]2CN(C(=O)Nc3ccc(F)cc3)CCC[C@@H]2O)cc1 2356862513 VBRNCODDPFEERO-SFTDATJTSA-N 425.460 2.625 30 1 IFEF C[C@@](N)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 95562349 OPJOTQHGJKBGGA-QGZVFWFLSA-N 429.395 2.846 30 1 IFEF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@H]1CN(C)C 95709539 LWEPDIWGKODBDO-YVHKJVDXSA-N 443.569 2.555 30 1 IFEF CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@]12CO2 299814567 QKRIPMSYZDZZOI-NCKLTAKHSA-N 430.582 2.606 30 1 IFEF CC(C)([C@@]1(CC#N)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21)S(C)(=O)=O 963191398 HQAVFNGEPDXWKA-ZBEGNZNMSA-N 438.855 2.890 30 1 IFEF C[C@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@H]1C(=O)c1c(O)c([C@]2(O)C=CC(=O)CC2)cn(O)c1=O 2356792917 GYLHMOAJBSMIAM-KWPSSTMQSA-N 427.497 2.955 30 1 IFEF O=C1C(=O)N([C@H]2CCS(=O)(=O)C2)[C@H](c2cccc(O)c2)/C1=C(/O)c1ccc(Cl)cc1 103740039 CMPKKJACVUPIKR-QITAFNTKSA-N 447.896 2.654 30 3 IFEF CCO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CC)c3c2F)C[C@@]1(C)CN 58582765 LODZSNDTKQFEFH-QEMKNDADSA-N 436.459 2.565 30 1 IFEF COCCc1sc(S(=O)(=O)/N=C(\O)Nc2cc(Br)cc(N)n2)cc1C 71334795 MWPULXFKKSXXCB-UHFFFAOYSA-N 449.352 2.700 30 1 IFEF C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2ccccc2c(=O)n1-c1cc(F)cc(F)c1 209577713 LCDXNXWULKJWML-JTQLQIEISA-N 434.410 2.663 30 1 IFEF COc1ccc([C@@]2(c3c[nH]c(C(=O)N=CN(C)C)c3)NCCc3nc4ccccn4c32)cc1 962984586 DYCRVMIJVUWAOP-VWLOTQADSA-N 442.523 2.839 30 1 IFEF NCCc1ccc(OCCCNC(=O)C(Cc2ccccc2)=NO)c(Br)c1 2356552848 FNUBIJCPZCGUIN-UHFFFAOYSA-N 434.334 2.908 30 1 IFEF C=C(C)C(=O)O[C@@H]1C[C@@](C)(O)C[C@H](OC(C)=O)C=C(C)C=C2OC(=O)C(COCC)=C21 2356562159 PLSSLFSHPGJMIE-HFXUHXBXSA-N 434.485 2.671 30 1 IFEF COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@@H]1OC(C)=O 3875296 QDLHCMPXEPAAMD-BCXCVGBNSA-N 428.437 2.536 30 1 IFEF CCCC#Cc1ccc2c(c1)O[C@H](CN(C)CC1CC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95701704 GKPCBONWEAGXCD-SELNLUPBSA-N 448.629 2.949 30 1 IFEF CCc1ncnc(-c2ccc(C(=O)N3CCC[C@@H](O)C3)c(F)c2)c1C#Cc1ccc(N)nc1 148878505 UOWMWOHJZGHEOY-GOSISDBHSA-N 445.498 2.819 30 1 IFEF C#CCN1C(=O)[C@@H](C(=O)OCC)[C@@]2(NCCc3c(Cl)cc(Cl)cc32)c2cccnc21 963121453 LNANKFOTQPKYJM-PGRDOPGGSA-N 444.318 2.937 30 1 IFEF N#Cc1csc([C@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c1 963700342 DIIQNKLIQFZHAI-JAXLGGSGSA-N 447.516 2.823 30 1 IFEF O=C(Nc1ccccc1F)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1 95869519 YQVKXFCAOYWMFO-FIXSFTCYSA-N 433.483 2.790 30 1 IFEF O=C(Cc1cccnc1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1 95873133 ZYEXGDLWBXQICQ-OHSXHVKISA-N 429.564 2.837 30 1 IFEF O=C(NO)[C@@]1(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)CCC2(CCNCC2)C1 299864266 RCSJFBBGCSVIIU-HSZRJFAPSA-N 444.553 2.837 30 1 IFEF N#Cc1ncc2nc1OC/C=C\COc1cc(N3CCOC3=O)c(Cl)cc1NC(=O)N2 28963173 PJOPCEQAEVVOJK-UPHRSURJSA-N 442.819 2.930 30 1 IFEF C=C1C(=O)O[C@@H]2[C@@H]1C[C@H]1O[C@]1(COC(C)=O)CC/C=C(\C)[C@@H](O)C/C=C(/C)[C@H]2OC(C)=O 169299099 VSTYNZDFMUKSDB-CTNPUPLHSA-N 448.512 2.544 30 1 IFEF CCC(=O)O[C@@H]1C[C@]2(C)[C@H](O)CC[C@H]2C2=C1[C@]1(C)c3c(coc3C2=O)C(=O)O[C@@H]1COC 27556483 WVFPGSZMUCKPKZ-AHQSQRNTSA-N 444.480 2.718 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)O)cc2c1NC(=O)C2=O 587887999 GLSIQLKCQPLMIN-UHFFFAOYSA-N 431.231 2.537 30 1 IFEF C=C(C)C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)CCCCC)C3)c1 13478705 IWRBOSDNUAHIGX-CVDCTZTESA-N 426.517 2.731 30 3 IFEF O=C(C1CCCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@@H]2C1 95865622 NEISCXVYFLTMJD-BFLUCZKCSA-N 446.522 2.913 30 1 IFEF N#CCCC#Cc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COc3ncccc3O2)nc1=O 220009094 OICWFSUCELNEGC-IBGZPJMESA-N 440.459 2.735 30 1 IFEF Cc1nn(CCS(C)(=O)=O)c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896973 YHYWQACKKRUIHY-UHFFFAOYSA-N 442.368 2.562 30 1 IFEF N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ccn(CC(=O)Nc3nc[nH]n3)c2=O)c1 1857548956 CURFEOMSWYARKR-UHFFFAOYSA-N 438.753 2.941 30 1 IFEF CCCN1C(=O)[C@@H]2Cc3c(n(Cc4ccc(C(=O)NO)cc4)c4ccccc34)CN2C1=O 1857773899 BRPMVTSFNHMXPY-FQEVSTJZSA-N 432.480 2.908 30 1 IFEF CC(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1 29038058 IYGKJIOIZXNZOC-RBUKOAKNSA-N 436.512 2.848 30 1 IFEF C=CCn1c(=O)c(NCc2ccc(NC(C)=O)cc2)c2n(c1=O)[C@@H](c1ccccc1)CN2 82208454 HXVHDSXHISONEK-HXUWFJFHSA-N 431.496 2.781 30 1 IFEF C=C1[C@H]2CC[C@]3(C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]3C2)[C@H]1O 169356532 FHLUNOXZZMCXBM-CFHKHZQWSA-N 441.480 2.993 30 1 IFEF CNCNc1cc(CCC(C)=CC[C@@]23O[C@@]2(C(=O)OC)C(=O)c2ccccc2C3=O)ccn1 2356294399 UFMYCMKMLHCDRK-LOSJGSFVSA-N 449.507 2.699 30 1 IFEF Cc1cc(C)c(S(=O)(=O)Oc2cccc3c2C(=O)C(N2CC2)=C(N2CC2)C3=O)c(C)c1 29247461 ASESGMJFOYYERY-UHFFFAOYSA-N 438.505 2.601 30 1 IFEF CCOC(=O)c1nn(C(=O)c2cn3cc(Br)cc(C)c3n2)c(OCC)c1C#N 587877142 YYIKGEOYDMVNNM-UHFFFAOYSA-N 446.261 2.737 30 1 IFEF C#CCOC(=O)C[C@@H]1C(C(=O)OCC#C)=C(N)Oc2cc(C)c(-c3cccc(N)c3)c(C)c21 653687126 VMFVPJWHUXWHSK-IBGZPJMESA-N 444.487 2.942 30 1 IFEF C=C(C)[C@@H]1Cc2oc(cc2C=O)[C@@H]2O[C@]2(C)C[C@@]2(C)OC(=O)[C@@]3(O[C@@H]23)[C@@H](OC(C)=O)C1 2356519038 LDVLIEDGPYQTBJ-AVWBGATHSA-N 430.453 2.836 30 1 IFEF C=CC(C)(C)c1[nH]c2ccc(C[C@H](O)C(C)(C)OC)cc2c1C[C@@H]1NC(=O)[C@@H](C)NC1=O 2356790303 FKTMIKDIGGZXRC-UAOJZALGSA-N 441.572 2.506 30 1 IFEF C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1 26375736 UUFRWVLIBJGMOX-CQSZACIVSA-N 429.454 2.833 30 1 IFEF CC(=O)OCC(=O)[C@@]12N=C(C)O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]12C 299819533 FBHSPRKOSMHSIF-NOVBWGJXSA-N 441.524 2.563 30 1 IFEF C[C@]1(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)NC(=S)NC1=O 587897219 XGAMDUNIHVXUCZ-OAQYLSRUSA-N 446.359 2.923 30 1 IFEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)CC(C)=CC[C@H](O)C(C)=CC[C@H](OC(C)=O)[C@]1(C)O[C@H]21 2356428835 ZMIFBLJOMFWUCM-BWLHVXTHSA-N 448.512 2.543 30 1 IFEF CC#CCn1c(N2CCC[C@@H](N)C2)nc2cnn(Cc3cccc4ccccc34)c(=O)c21 3820587 DFITYIQEMIOJGR-HXUWFJFHSA-N 426.524 2.745 30 1 IFEF Cc1cc(COc2ccc(NC(=O)[C@H]3NCCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1 13587730 JNLVNYQWIZOKGL-UNMCSNQZSA-N 434.496 2.934 30 1 IFEF COc1cc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CSCC3)cc(OC)c1OC 222040943 LJBPJLJRDPGJKV-WSDLNYQXSA-N 445.545 2.574 30 1 IFEF CC(C)(C)OC(=O)N[C@H]1CC2(C=C(Br)C(=O)C(Br)=C2)OC1=O 1863559 HTXPBSNVLNKUBS-VIFPVBQESA-N 437.084 2.706 30 1 IFEF C=CCOC(=O)C1=C(C)N=C(SCC(=O)NC(=O)OCC)[C@@H](C#N)[C@@H]1c1cccnc1 36032928 LOXOPNPMPYEXEY-YJBOKZPZSA-N 442.497 2.726 30 1 IFEF CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(C(CO)CO)CC4)no2)cc1C#N 72124606 MSPRXNQLTFALLV-UHFFFAOYSA-N 448.523 2.816 30 1 IFEF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCCC3)cc2O[C@H]1CN(C)C 95714496 FHGDTQUUOJREOP-PWHSHALESA-N 448.629 2.949 30 1 IFEF N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CN(C(=O)OCc2ccccc2)C1 219278810 CEZCRJXPYNHZEJ-UHFFFAOYSA-N 430.468 2.987 30 1 IFEF C=C(C)[C@@H](O)Cc1c(OC)c(O)cc2oc3c4c(cc(O)c3c(=O)c12)O[C@@H](CO)C4(C)C 1772588827 MELTVOCEXJVGBK-SJCJKPOMSA-N 442.464 2.876 30 1 IFEF CCOC(=O)C1=NNc2cc(C)nn2[C@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 1772611671 NGPDZIQYHNBNCP-SECBINFHSA-N 442.238 2.649 30 1 IFEF Cn1cnc(S(=O)(=O)N2CC[C@H]3[C@@H](CO)Nc4ccc(C#CC5CCCC5)cc4[C@H]32)c1 95871951 ZSDSMLGHZYABRT-ZEYPLWLESA-N 440.569 2.500 30 1 IFEF C=C(C)C(=O)O[C@@H]1C[C@@](C)(O)C[C@H](OC(C)=O)/C=C(C)/C=C2/OC(=O)C(COCC)=C21 146438414 PLSSLFSHPGJMIE-DPAHTJIFSA-N 434.485 2.671 30 1 IFEF C[C@@H](O)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)Nc4ccccc4)C[C@@H]23)cc1 95877016 ONYAVZAYLWWDRV-HEGQMBHGSA-N 433.552 2.876 30 1 IFEF COc1cccc([C@H](C(=O)NC2CCCC2)N2CCN(c3ncccc3C#N)CC2)c1OC 95600659 PUUZCBKWJCZCQV-JOCHJYFZSA-N 449.555 2.893 30 3 IFEF C=CCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)ccc21 13863063 IFYVBOSZAAEVAD-INIZCTEOSA-N 426.494 2.634 30 1 IFEF C[C@@H](O)C#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(C(=O)c4cccc(F)c4)C[C@@H]23)cc1 95875180 IZBXPEVARCFFTA-XELASAAXSA-N 436.527 2.623 30 1 IFEF O=C(O)C=CC=CC=C[C@]1(O)C=C(NC(=O)C=CC=CC2CCCCC2)C(=O)[C@H]2O[C@H]21 2356401394 BUSGWUFLNHIBPT-SMIHKQSGSA-N 425.481 2.514 30 1 IFEF CC(=O)O[C@@H]1CCC(C)=C[C@]2(O)OC(=O)C(C)=C2C[C@@H]2[C@]3(C)O[C@@H]3C[C@@H](OC(C)=O)[C@]21C 2356443247 GCUZGABQVFCIAW-BYKUIFLTSA-N 448.512 2.726 30 1 IFEF Cc1ccccc1[C@H]1CC[C@@H](C(=O)O)N1C(=O)CNC(=O)[C@@H](S)Cc1ccccc1 13756716 WRLCVWPYCWOFQU-AABGKKOBSA-N 426.538 2.769 30 1 IFEF C=C1C(=O)O[C@@H]2[C@@H]3O[C@@]3(C)[C@H](OC(C)=O)C/C=C(\C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](O)[C@@H]12 96085574 JIGSIVJOPLTXIT-BEEFYKMDSA-N 448.512 2.543 30 1 IFEF in-vitro C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3c(c2)CNC(=O)O3)CCN1c1ccc(C#N)cn1 148738643 BQUQYWPSIOCKQL-OAHLLOKOSA-N 429.484 2.656 30 1 IFEF Cc1nc(CNC2CCN(CCn3c(=O)ccc4ccc(C#N)cc43)CC2)ccc1C#N 169354077 IKUSSXYCSOMLNJ-UHFFFAOYSA-N 426.524 2.702 30 1 IFEF O=c1nc(OC[C@@H]2COc3ncccc3O2)cc2n1CCc1cc(C#CC3CC3)ccc1-2 219836804 CTDHVCOIPJADLW-LJQANCHMSA-N 427.460 2.842 30 1 IFEF COC1=CC(=O)C2=C(C1=O)[C@H](c1cc(OC)c(OC)cc1OC)[C@H](C)[C@](C)(OC)[C@@H]2OC 2356733122 WOHCNRWBQRIZMB-PVAAAABCSA-N 446.496 2.845 30 1 IFEF CC(=O)O[C@]1(C)C(=O)C2=CN(CCO)C(C=CC(C)=C[C@H](C)[C@H](C)O)=CC2=C(Cl)C1=O 2356816745 DEJPZRICRUJCQX-XAPDGSRCSA-N 449.931 2.548 30 1 IFEF N#Cc1ccc(NC(=O)CCCCC(=O)Nc2ccc(C#N)cc2C(=O)O)c(C(=O)O)c1 26578557 QEXQGTRVOMWDKY-UHFFFAOYSA-N 434.408 2.964 30 1 IFEF O=C1/C(=N\NC(=S)Nc2ccc(Cl)cc2)c2cc(F)ccc2N1CN1CCOCC1 28651516 MZXWPUBRVQITTB-MOHJPFBDSA-N 447.923 2.806 30 1 IFEF C[C@@H](O)C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)c4ccc(F)cc4)C[C@@H]23)cc1 95873474 AVDDILSFBLOXQV-DUPGQGGVSA-N 436.527 2.623 30 1 IFEF N#Cc1ccc(N2CCC(c3[nH]nc4c3[C@@](O)(C(F)(F)F)CC(=O)N4)CC2)nc1Cl 1857600718 KTCDSLKCBHCIAE-QGZVFWFLSA-N 440.813 2.806 30 1 IFEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](C3=C[C@@H](O)OC3=O)CC(=O)[C@H]21 2356621902 UNNDUJZAXNGVNN-FMJMMHNYSA-N 442.552 2.968 30 1 IFEF COC(=O)C/C=C\[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccc(C#N)cc1)[C@@H]23 299872064 ZVCYYYDIMHBNLX-RSHJJLQNSA-N 443.569 2.541 30 1 IFEF COc1cc([C@@H](Cc2ccccc2)NC2=CC(=O)c3c(O)cc(O)cc3C2=O)oc(=O)c1 2356541383 SDOTUWDXEGNQEU-QGZVFWFLSA-N 433.416 2.896 30 1 IFEF CNCCOC(=O)C=C1CC[C@@H]2[C@@H]([C@@H]1C)[C@H](O)C[C@@H]1[C@](C)(C=O)[C@H](OC(C)=O)CC[C@@]12C 2356654956 QYQUUOBOLMCJEA-WRUUGCOUSA-N 449.588 2.656 30 1 IFEF COc1ccccc1C/N=C(\O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21 8614275 UJMTZFCFDRWCDP-UHFFFAOYSA-N 445.497 2.544 30 3 IFEF COCCCn1c(CN2C(=O)/C(=N/OCCN(C)C)c3ccccc32)nc2ccccc21 43059515 CTFQBXHJZNQZSG-WNAAXNPUSA-N 435.528 2.902 30 1 IFEF CC(C)C[C@@H](/C=N/N1CCNC1=O)NC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(F)cc1 45228615 ZOTZHGGBWIDZNL-XMEDJCRESA-N 433.528 2.512 30 1 IFEF O=C(C1CCCC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CCc4ccccc4)cc3)[C@@H]2C1 95864503 AUZDSIUKMFHTTQ-OHSXHVKISA-N 442.559 2.969 30 1 IFEF C=C(C)[C@@H](O)CC[C@@]1(C)[C@@H](O)C=C(CO)C(=O)/C(=C/C(C)=O)[C@@H]1/C=C/OC(=O)C=C(C)C 95919359 IPRGISIXZIYESP-BNFKCXERSA-N 446.540 2.727 30 1 IFEF biogenic,in-vitro C[C@@H]1CC[C@H]2[C@H](CN3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)C(=O)O[C@]23[C@@H]1CC[C@@]1(C)O[C@H]13 103946288 XSIDNRVZPCLOKP-PCUSGOFVSA-N 438.568 2.793 30 1 IFEF C[C@@H]1O[C@@H]2OC(=O)[C@]3(C)C[C@H]4[C@@]5(C)C(=C1O[C@H]5C=C1C(=CC(=O)OC1(C)C)[C@@]41CO1)[C@H]23 2356347455 RGQOTIXSCBSMSR-GDKHZNNNSA-N 426.465 2.560 30 1 IFEF C[C@@]12O[C@@H]3C[C@@H](O1)[C@]1(C=O)[C@H]4CC[C@]5(C)[C@H](C6=CCOC6=O)CC[C@@]5(O)[C@@H]4CC[C@@]1(C3)O2 2356399049 LTRPAEZAOIYDDB-NQBJJOACSA-N 444.524 2.643 30 1 IFEF COc1ccc(-c2cnc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)C)cc3)o2)cc1 34801789 ZVSMTZWKNHRQHX-LJQANCHMSA-N 445.497 2.826 30 1 IFEF CCO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CC)c3c2F)C[C@]1(C)CN 64373124 LODZSNDTKQFEFH-BABSMXRMSA-N 436.459 2.565 30 1 IFEF C=C1C[C@@H](OC(=O)/C(=C/COC(C)=O)COC(C)=O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(C)=CC[C@@H]12 238731827 PNORYAPFGPETGD-IKOKRXFNSA-N 444.480 2.591 30 1 IFEF C=CC(C)(C)[C@]12C[C@@H]3C(=O)NC(=Cc4c[nH]cn4)C(=O)N3[C@@]1(C)N(OC)c1ccccc12 2356808500 YWDWMBXBEHKECF-VEXUSMLFSA-N 433.512 2.729 30 1 IFEF COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)NCCC#N)c1 4500164 AGEGLCBTXYZGPI-PZJWPPBQSA-N 437.496 2.534 30 1 IFEF C=C([C@H](CC=C(C)C)OC(=O)C(C)=CC)[C@@H]1[C@H](OC(C)=O)C(=O)[C@]2(C)O[C@@H]2[C@@H]1OC(C)=O 2356647032 ZCWNIRCWJUACBO-ZYROEZLPSA-N 448.512 2.997 30 1 IFEF O=C(/C=C/c1ccccc1)N[C@@H](CSCCCC(=O)NO)C(=O)NCc1ccccc1 26815692 WMXNLSSRAIKLIZ-AIGDTVQASA-N 441.553 2.520 30 1 IFEF COC(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)c3cc4cc(NC(C)=O)ccc4[nH]3)C[C@H]3C[C@]123 49785709 RVYZUKSKKVIKRS-YEBMWUKDSA-N 444.447 2.735 30 1 IFEF CC(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4ccccc4)C[C@@H]23)cc1 95797807 CBPOMNGUZLMSSN-XFAFFCHDSA-N 430.548 2.824 30 1 IFEF C[C@H](O)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)Nc4ccccc4)C[C@H]23)cc1 95877010 ONYAVZAYLWWDRV-ZPOKTZCFSA-N 433.552 2.876 30 1 IFEF C[C@@H](O)C#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)Nc4ccccc4)C[C@@H]23)cc1 95877018 ONYAVZAYLWWDRV-RYCFVGSHSA-N 433.552 2.876 30 1 IFEF CN1C(=O)[C@@H](NC(=O)CCCCCCC(=O)NO)N=C(c2ccccc2)c2ccccc21 96916636 PGWVWMQPVNCSBB-QHCPKHFHSA-N 436.512 2.789 30 1 IFEF O=C1[C@@H]2CC[C@H]3/C(=N\OCc4ccccc4)C[C@H](O)[C@@H](O)[C@H]3[C@H]2C(=O)N1C1CCCCC1 195381254 YUVOWQUXQQXCGB-ZURYBEOJSA-N 440.540 2.645 30 1 IFEF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4nc(C#N)c(C#N)nc4[nH]3)c2)cc1 586931263 PFDVKXOCAJMPND-UHFFFAOYSA-N 429.465 2.897 30 1 IFEF C[C@H](NC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)C(=O)O 587884817 QDDXJKKKGRYSLK-ZDUSSCGKSA-N 433.291 2.907 30 1 IFEF CC(=O)N1CCC(S)(C(=O)C[C@@H](Cc2ccc(Br)cc2)C(=O)O)CC1 1772585909 GRBXNVSCJGGIKX-CQSZACIVSA-N 428.348 2.963 30 1 IFEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)C[C@H](OC(C)=O)[C@]4(CO4)[C@H]23)[C@](C)(OC(C)=O)CC[C@@H]1O 2356621674 MRLKNBMAHKIZKS-BMDKJKMNSA-N 436.545 2.786 30 1 IFEF C=CCN=c1[nH]c2c(s1)C[C@]1(C)CC[C@H]([C@H](C)C(=O)N3CCOCC3)[C@H](O)[C@@H]1[C@H]2C 2356638152 SYHBBFDLYLCKFF-ILUFXSCGSA-N 433.618 2.711 30 1 IFEF Cc1ccc(S(=O)(=O)/N=C2\NC(=O)[C@H](Cc3ccc(Br)o3)S2)cc1 28888566 KCWOUGUMIFBRLN-LBPRGKRZSA-N 429.317 2.870 30 1 IFEF O=C(C1CCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCc4ccccc4)cc3)[C@H]2C1 95601661 GZGLUPGNNREEHK-DGWZTRNLSA-N 428.532 2.578 30 1 IFEF C[C@@H](O)C#Cc1ccc([C@@H]2[C@H]3CN(C(=O)c4ccc(F)cc4)CCCCN3[C@H]2CO)cc1 95873468 AVDDILSFBLOXQV-FUJBWUKOSA-N 436.527 2.623 30 1 IFEF C[C@]12C[C@@H](O)[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(I)c2)c1O 169727132 YLWBAIINNOCRMM-LQAWEQHXSA-N 438.221 2.590 30 1 IFEF CC#CCOc1ccc(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)O[C@@H]4C[C@@H]43)c2)nc1 226118075 RCAWHGOWBWKOQO-DKZVUGQWSA-N 426.423 2.773 30 1 IFEF C=C1c2ccoc2C[C@@H]2[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(O)C(C)(C)CC[C@H](O)[C@@]21C 2356489897 NYVWCBLDDFGOIT-MYEDJQKOSA-N 432.513 2.877 30 1 IFEF CC(C)(C)c1ccc(C(=O)N2CC[C@]2(C)C(=O)NS(=O)(=O)c2ccc(C#N)cc2)cc1 61902749 RAXRCQUUJRHTDE-HSZRJFAPSA-N 439.537 2.965 30 3 IFEF C=C1C(=O)[C@]23[C@@H](OC(C)=O)[C@@H]1C[C@H](OC(C)=O)[C@H]2[C@@]12CCC[C@@](C)(COC1)[C@H]2C[C@H]3OC 504739903 OTAAGBPKAGIQGL-CCRREPJASA-N 446.540 2.853 30 1 IFEF biogenic C[C@]12CC[C@H]3[C@@H](CC[C@@]45C[C@H]6C[C@@H](O[C@@H](O6)O4)[C@]35C=O)[C@]1(O)CC[C@H]2c1ccc(=O)oc1 2356765697 JOXNMSMDEQEGKG-GSVMSONYSA-N 442.508 2.890 30 1 IFEF O=C1C(C2=N[C@@H](C(=O)O)[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]23)=C(O)c2ccccc21 18085071 IKQRYDBQZGXJIW-JJRVBVJISA-N 436.807 2.519 30 1 IFEF COc1ccccc1NC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC(C)C)cc3)[C@H]2C1 95795471 HGEDECRDPWELMS-TZBSWOFLSA-N 447.535 2.906 30 1 IFEF COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@]21N=C(N)N(C[C@H]2CCO2)C1=O 201261637 AJGBQGCTFZZUBM-AXOKKOEUSA-N 433.552 2.721 30 1 IFEF CCO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@]1(C)CN 58583233 ZIZOWESAVARYKT-JMTCZITHSA-N 448.470 2.880 30 1 IFEF C=C[C@@]1(C)C[C@H](OC(C)=O)[C@H]2[C@](C)(O1)[C@@H](O)[C@@H](O)[C@H]1C(C)(C)CC[C@@H](OC(C)=O)[C@@]12C 197455184 XMWJWJZNNKGCGF-DQGCXTPMSA-N 438.561 2.768 30 1 IFEF C=CCNC(=O)N[C@@H]1[C@H]2C(=O)C[C@@H](c3ccc(O)cc32)[C@H]1C(=O)OCC[Si](C)(C)C 200061681 IXUZLHJYTICRRL-MTFMMBMASA-N 430.577 2.897 30 1 IFEF N#CC1(NC(=O)Cc2nnc(Cc3nc4ccc(-c5ncc(F)cn5)cc4s3)o2)CC1 147410818 LMZOKJRPOYRKNC-UHFFFAOYSA-N 435.444 2.581 30 1 IFEF CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@@]21C 2356578850 IZCYHZAQYDURFA-DINNQYMZSA-N 446.540 2.923 30 1 IFEF C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 36177268 VSZYSMUDXDGEGR-SNVBAGLBSA-N 437.390 2.814 30 1 IFEF C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]43C=O)[C@@]1(O)C[C@H](OC=O)[C@@H]2c1ccc(=O)oc1 255219837 IMUQTVUAYADFFF-TXDUTMEKSA-N 444.524 2.572 30 1 IFEF CCOc1cc([C@@H]2c3c(n[nH]c3CC)OC(=N)[C@@H]2C#N)ccc1OCCN1CCOCC1 169690883 WCHQLQGJXNXVDM-UZLBHIALSA-N 439.516 2.723 30 1 IFEF COc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N3CCC[C@@H](N)C3)c2C)cn1 1857584415 RTYJVHXTXJLFJY-QGZVFWFLSA-N 434.475 2.825 30 1 IFEF C=C[C@@](C)(CCC=C(C)C)O[C@H]1O[C@H](COC(=O)CC(C)C)[C@H](O)[C@@H](O)[C@@H]1OC(C)=O 2356494518 GBNLDNPJKZHCFY-RRWKQDFOSA-N 442.549 2.662 30 1 IFEF CCOC(=O)N[C@@H](CC(=O)N1CCN([C@@H](C#N)c2cccnc2C)CC1)c1ccccc1 13833237 NKMQPAKWPXVSET-VXKWHMMOSA-N 435.528 2.976 30 1 IFEF CCS(=O)(=O)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3ccc(C#N)cc3)cc1)[C@@H]2CO 95875253 GTXMDGHBTNSPFJ-SGNDLWITSA-N 439.581 2.799 30 1 IFEF CCOC(=O)N1C/C(=C/c2ccc(C(=N)N)cc2)C(=O)/C(=C\c2ccc(C(=N)N)cc2)C1 13803401 TWZIVIWYTGUGQA-YZLQMOBTSA-N 431.496 2.763 30 1 IFEF N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4ccccc4s3)CC2)CC1 84713820 ZZFJAPGUVYMXSJ-IAGOWNOFSA-N 437.569 2.924 30 1 IFEF Cc1ccnc(N/C(O)=N/S(=O)(=O)c2cc(NC(=O)C(F)(F)F)ccc2Cl)n1 73292158 ZAUUKGLTCXKMJT-UHFFFAOYSA-N 437.787 2.654 30 1 IFEF CC#CCn1c(N2CCC[C@@H](N)C2)nc2ccn(Cc3ccc4cc(F)ccc4n3)c2c1=O 95602944 WOJQMSFYRUGCKE-LJQANCHMSA-N 444.514 2.884 30 1 IFEF O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1 95797898 IPWWKFBVJHOYIO-AKFKNWHVSA-N 433.483 2.790 30 1 IFEF C=C1[C@@H]2CC[C@H]3[C@@]45CO[C@](O)([C@@H](OC(C)=O)[C@@H]4C(C)(C)CCC5=O)[C@]3(C2)[C@@H]1OC(C)=O 95913437 IVTBULZNEMBMJG-CMJIRCKQSA-N 432.513 2.546 30 1 IFEF biogenic,in-vitro N#C[C@H](Cc1ccc(-c2cnn(C[C@@H]3CCCO3)c2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 219314452 HMZMPMLDAMDPBI-NROJZILJSA-N 437.519 2.560 30 1 IFEF C[C@@]1(c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)NC(=O)NC1=O 587881835 DLDFDFNDQUXQRQ-NRFANRHFSA-N 430.291 2.758 30 1 IFEF CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)C1CCC1)O2 95715172 XNJVHKPIQZIVJK-SVMVAKDDSA-N 441.572 2.568 30 1 IFEF C=C1C[C@@]23C=CC(=O)[C@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@H]2C[C@H]1[C@@H](O)C3 2356562522 VABLHCSPDCPVNA-FIEQRXDESA-N 441.480 2.993 30 1 IFEF O=C1[C@@H]2CC[C@H]3/C(=N/OCc4ccccc4)C[C@H](O)[C@@H](O)[C@H]3[C@H]2C(=O)N1C1CCCCC1 195381246 YUVOWQUXQQXCGB-GBRZNZOGSA-N 440.540 2.645 30 1 IFEF CC#CCOc1ccc(Oc2ccc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)C)cc2)cc1 299820723 HPLGOKMFGIQAIQ-HXUWFJFHSA-N 432.498 2.689 30 1 IFEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2c(c1)nnn2C 587889593 ZZBYGTBJOBWAQH-UHFFFAOYSA-N 431.279 2.772 30 1 IFEF COC(=O)CCC(=O)O[C@]1(C)C(=O)C=C2C=C(C3CC3)N(Cc3ccco3)C=C2C1=O 13817168 XLCGEIBTTFMGSS-HSZRJFAPSA-N 425.437 2.606 30 3 IFEF O=C1NC(=O)[C@@](CC#Cc2ccc(F)c(F)c2)(S(=O)(=O)c2ccc(F)cc2)S1 40465047 KSBCQRGNGOKXNK-GOSISDBHSA-N 425.409 2.999 30 1 IFEF C[C@H](/N=C/C=C/N[C@@H](C)C(=O)OCc1ccc(O)cc1)C(=O)OCc1ccc(O)cc1 45338927 HBLSOHUXOQYYTK-CCIAPPDJSA-N 426.469 2.836 30 1 IFEF COC[C@@H](C)N1C(=O)[C@]2(N=C1N)c1cc(C#CC3CC3)ccc1CC21CCC(OC)CC1 201240211 RWBSXRBMZAYYSD-FEBZKBLDSA-N 435.568 2.967 30 1 IFEF C[C@@H]1CC[C@@H]2N(C[C@@H]3[C@H]([C@H](O)C[C@@]4(O)[C@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5C[C@H]34)[C@]2(C)O)C1 257776108 ZKKWMLFTHMABAU-XHPWYYCRSA-N 443.628 2.921 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Cl)nc1N1CCOCC1 587881298 JWHGBPKWNMOOIO-UHFFFAOYSA-N 439.730 2.984 30 1 IFEF C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C(C)[C@H](OC(C)=O)C[C@@H]3OC(C)=O)[C@@H](OC(=O)C(C)=CC)[C@@H]12 2356382784 NWNWZEGJEOFTAD-GGWTVPFMSA-N 446.496 2.956 30 1 IFEF CC=C(C)C(=O)O[C@@H]1[C@H](O)[C@]2(C)[C@H](CCC[C@]23CO3)[C@](C)(CCC2=CC(=O)OC2)[C@@]1(C)O 2356566513 KRXVJMGQMINQIO-CGXYVZPWSA-N 448.556 2.835 30 1 IFEF C=C(C)[C@H](O)CC[C@]1(C)Oc2cc3c(c4c2[C@H]2[C@@H]1CC[C@@](C)(O)[C@H]2O4)CN(CCO)C3=O 2356816897 DFGYWVNOFLPOGF-YFCJGFEESA-N 443.540 2.509 30 1 IFEF C=C(C)C(=O)N1C[C@@]2(CC(c3cccc(NC(=O)CCCCC)c3)=NO2)C[C@H]1C(N)=O 13478591 VVJWWRSTRZGPSL-WMZHIEFXSA-N 426.517 2.731 30 3 IFEF O=CCN1C(=O)[C@H](NC(=O)Cc2ccc(F)cc2)N=C(c2ccccc2)c2ccccc21 73065153 ODCNZPCPMUBPGD-XMMPIXPASA-N 429.451 2.894 30 1 IFEF CC(C)=CC[C@@]12OC[C@@H]3[C@@H](CN4CCN(C)CC4)[C@@H](C=C4C(=O)c5ccccc5O[C@]431)C2=O 95591161 WBLNREHQFBKQOH-FJEJAEPYSA-N 448.563 2.745 30 1 IFEF CCOC(=O)[C@H](C#N)[C@@]1(C(=O)OCC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341367 XDKLAFWUOZCATM-GEQKSPFYSA-N 441.411 2.895 30 1 IFEF Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2)cc1 1857748768 QJAPGFVRABWMEX-DARPEHSRSA-N 443.550 2.933 30 1 IFEF CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCN3CCN(C)CC3)cc2/C1=[N+](/C)[O-] 101141169 FZMNVKASGCNVIQ-AZPGRJICSA-N 449.551 2.621 30 1 IFEF CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@H](OC(C)=O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 153118684 DDXNRWVNXHYORA-NQYWJSTGSA-N 446.540 2.779 30 1 IFEF COc1cc([C@H]2C3=C(CCCC3=O)OC(=N)[C@@H]2C#N)ccc1OC(=O)N1CCOCC1 169688786 LCUDMUZEROJJLL-AUUYWEPGSA-N 425.441 2.764 30 1 IFEF CC(=O)OCC1=C2C(=O)N(Cc3ccc(F)c(Cl)c3)C(=O)C2=C(O)C(=O)[C@@H]1C(C)C 473081266 BGJVZIADLFKTBR-OAHLLOKOSA-N 435.835 2.875 30 1 IFEF CC(C)(O)CN=c1nc(-c2cccc(C(C)(F)F)n2)[nH]c(=Nc2cc(F)cc(C#N)c2)[nH]1 1857652672 VGNMNCNZHVXSEG-UHFFFAOYSA-N 443.433 2.826 30 1 IFEF COc1ncccc1COC(=O)N1CCN(Cc2cncn2Cc2ccc(C#N)cc2)CC1 13444532 NMPOEHMYTSFAOT-UHFFFAOYSA-N 446.511 2.661 30 1 IFEF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2cc(C#CC3CCCCC3)ccc2S1(=O)=O 95714490 FHGDTQUUOJREOP-SELNLUPBSA-N 448.629 2.949 30 1 IFEF N#Cc1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CCCC5)C[C@@H]34)cc2)cc1 95797761 KPVMOVGGDQJZPM-JBRSBNLGSA-N 429.520 2.913 30 1 IFEF C[C@@]12C[C@H](O)[C@@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(I)c2)c1O 169727133 YLWBAIINNOCRMM-MZPVMMEZSA-N 438.221 2.590 30 1 IFEF C#Cc1ccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(C)(=O)=O)n3)ccc2=O)cc1 1772570611 XBWWTHXOPHWWEF-UHFFFAOYSA-N 433.411 2.757 30 1 IFEF C=C1[C@H]2[C@H]3C[C@](C)(O)[C@H](OC(C)=O)CC[C@](C)(OC(C)=O)[C@@H](O3)[C@@H]2[C@@H](C(C)C)C[C@H]1O 2356409242 CTJSBYKSXKTLNF-MNWAJDRYSA-N 438.561 2.768 30 1 IFEF N#Cc1ncc2nc1OCCCCCOc1cc(NCCO)c(Cl)cc1NC(=O)N2 14958256 YZOXGVGMAHYWKG-UHFFFAOYSA-N 432.868 2.991 30 1 IFEF CC(C)C[C@H](NC(=O)c1ccc(-c2ccc(N3CCNCC3)cc2)cc1)C(=O)NCC#N 40934480 BMZLFTIZKLRANQ-QHCPKHFHSA-N 433.556 2.547 30 1 IFEF C[C@H](NCCC#N)[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@H]4C)C1 28703404 DHFPPSZIVXLVAG-HZSPNIEDSA-N 428.464 2.510 30 1 IFEF CC(=O)O[C@H]1C/C=C(/C)C[C@H]2O[C@H]([C@H]3[C@@H]2C(C)=C[C@@H](OC(C)=O)[C@@H]3[C@]2(C)CO2)[C@]1(C)O 205380639 WPJGAKSDKDRTNB-GMDRLDMMSA-N 434.529 2.706 30 1 IFEF Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccc(C(=O)O)cc3[nH]2)cc1 586957552 BBZDMWIADVAIPR-UHFFFAOYSA-N 434.470 2.508 30 1 IFEF NC(=O)[C@@H]1CCCN(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)C1 587887525 QLRHIIQVFFYQBC-QGZVFWFLSA-N 445.350 2.801 30 1 IFEF CC(C)(C)OC(=O)NC[C@H]1C=C(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)NO1 587891126 OTSQUNCWQXSJBL-MRXNPFEDSA-N 440.327 2.968 30 1 IFEF CCOc1ccc(S(N)(=O)=O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895480 GBVYSODMZLNTSR-UHFFFAOYSA-N 441.336 2.750 30 1 IFEF C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(=CCO)COC(=O)C(C)=CC)CC(=C)[C@H]1CC=C(C)[C@@H]12 2356415820 XZUPRNIANOZBMY-LLVBAIKDSA-N 442.508 2.966 30 1 IFEF CS(=O)(=O)Nc1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1 95562370 LEJPURARQARCKD-IBGZPJMESA-N 442.545 2.714 30 1 IFEF CCCN1C(=O)/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2cc(Br)ccc21 1857552154 JFPKXQQUUHSPLW-PGMHBOJBSA-N 437.319 2.669 30 1 IFEF C=C1[C@@]2(C)CC3=C(C)[C@]4(C=CC(=O)OC4(C)C)CC[C@]3(C)[C@@]13C(=O)O[C@@H](C)[C@]3(O)C(=O)O2 2356551799 SMCXRHPIVKSWIP-HHOOQSMUSA-N 442.508 2.919 30 1 IFEF C=C1[C@H]2C[C@@H]3OC(C)(C)O[C@@H]4CCC(C)(C)[C@@H]5[C@H](OC(C)=O)[C@@]6(O)OC[C@]54[C@H]3[C@@]6(C2)[C@@H]1O 2356736087 SQVFTTHBEBEDMR-XWAQCINESA-N 448.556 2.537 30 1 IFEF COc1ccccc1NC(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CC(C)C)cc3)[C@@H]2C1 95795495 HGEDECRDPWELMS-WRALFONMSA-N 447.535 2.906 30 1 IFEF C[C@@]1(c2cc(NC(=O)c3ncc(C#N)cn3)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1 113659478 KSZDQDUDHWUQCJ-ZWKOTPCHSA-N 436.369 2.663 30 1 IFEF CCCc1cn2c(/C=N/N=C(N)N)c(-c3c(OC)ccc(OC)c3[N+](=O)[O-])nc2s1 28477780 NFBFNWPSJXMELL-ODCIPOBUSA-N 431.478 2.548 30 1 IFEF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@@H]1CN(C)Cc1ccccn1 95725888 KGZAQRCUJDLPFK-KHCICDEESA-N 448.567 2.590 30 1 IFEF C=C1C(=O)O[C@@H]2[C@@H]1C[C@H]1O[C@]1(COC(C)=O)CC/C=C(/C)[C@@H](O)C/C=C(/C)[C@H]2OC(C)=O 169299097 VSTYNZDFMUKSDB-BZEOZRKTSA-N 448.512 2.544 30 1 IFEF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2nc(C#N)c(C#N)nc2[nH]1 587140384 FNGXCIWAQVUELP-ZDUSSCGKSA-N 447.883 2.954 30 1 IFEF O=C(C1CCC1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CCc4ccccc4)cc3)[C@@H]2C1 95797665 GZGLUPGNNREEHK-GNKBHMEESA-N 428.532 2.578 30 1 IFEF O=C(/C(=C/c1ccccc1)n1cncn1)c1ccc(N2CCOCC2)cc1N1CCOCC1 103237266 RCGNFKJPTIRJGU-JLPGSUDCSA-N 445.523 2.832 30 1 IFEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)[C@H]3C(=O)C[C@@H](C4=CC(=O)O[C@@H]4O)[C@]3(C)CC[C@H]21 255277779 WQQMELKXAHNDSO-SNHCFTAQSA-N 442.552 2.968 30 1 IFEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1C(=O)N(C)OC 587887707 ZBVHYJLBSNMGTL-UHFFFAOYSA-N 436.295 2.741 30 1 IFEF C[C@H](O)C#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)Nc4ccccc4)C[C@@H]23)cc1 95877012 ONYAVZAYLWWDRV-KMAVCZJNSA-N 433.552 2.876 30 1 IFEF CCOC(=O)[C@H](C#N)[C@]1(C(=O)OCC)N[C@H](C)Cc2ccc(F)c(Br)c21 587732319 LBZHMBNPFYOUHL-MYFIVHGGSA-N 427.270 2.584 30 1 IFEF CC(=O)N1CCC(S)(C(=O)C[C@H](Cc2ccc(Br)cc2)C(=O)O)CC1 1772585908 GRBXNVSCJGGIKX-AWEZNQCLSA-N 428.348 2.963 30 1 IFEF O=C(CCCCCCNC(=O)c1ccc(N(c2ncccn2)c2ncccn2)cc1)NO 118364991 SKFMNNAZJUESGN-UHFFFAOYSA-N 435.488 2.922 30 1 IFEF O=C(CC1CC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@@H]2C1 95796834 KVYFFHXHDYUNDP-PPJWLVRDSA-N 432.495 2.523 30 1 IFEF C=C1[C@H](O)[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@H]2C[C@H]1CC3 102893832 FHLUNOXZZMCXBM-DRPJCDFBSA-N 441.480 2.993 30 1 IFEF C[C@@](O)(CS(=O)(=O)c1ccccc1)c1cn(-c2ccc(C#N)c(C(F)(F)F)c2)nn1 299821318 KEGUJMQZSLFVCC-GOSISDBHSA-N 436.415 2.839 30 1 IFEF C=CC[C@@]12C=C(OC)[C@H](OC(C)=O)[C@@](OC)([C@H](c3cc(OC)c4c(c3)OCO4)[C@@H]1C)[C@H]2O 2356390458 CKBXQLRPZPCJNK-YTPRCLGNSA-N 446.496 2.941 30 1 IFEF C[C@H]1C[C@]2(Cc3ccc(C#N)cc3[C@@]23NC(=N)N(CCc2ccncc2)C3=O)C[C@@H](C)[C@@H]1O 473199082 XTNFJJJRTDEBMX-IJXPUNQBSA-N 443.551 2.727 30 1 IFEF C=C1C[C@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@H]2C[C@@H]1C[C@@H]3O 100307005 KCPPASJQWABQQM-BCGUOJDPSA-N 441.480 2.993 30 1 IFEF in-vitro N#C[C@@H]1C[C@@H](NC2COC2)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1 221889932 APXINBDPVBWZML-XLWVJDPXSA-N 448.449 2.966 30 1 IFEF CC(=O)N[C@H](Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)C(=O)O 587884586 NZYDVBQJKUZUAG-HXUWFJFHSA-N 447.318 2.836 30 1 IFEF C=C(C)C(=O)O[C@@H]1C[C@H](C)[C@@]2(OC(C)=O)CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2 2356619704 QWSYWPJZCITSTK-GDXXPBPASA-N 448.468 2.643 30 1 IFEF CSc1cccc(N=C2N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)NCc4ccccc4)[C@H]3S2)c1 2356814126 BXXDEHJIGRVNHV-LASHMREHSA-N 443.594 2.528 30 1 IFEF COc1cc(O)c2c(c1C(=O)NCc1ccsc1)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C 70667244 RMYLTRLTHXXFND-JOCHJYFZSA-N 441.461 2.910 30 1 IFEF C=C1C(=O)[C@@]23[C@@H]([C@@H](OC(C)=O)C[C@H]1[C@H]2OC(C)=O)[C@@]12CCC[C@@](C)(COC1)[C@H]2C[C@H]3OC 504739902 OTAAGBPKAGIQGL-AYXSLVDYSA-N 446.540 2.853 30 1 IFEF biogenic CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(C#N)c(Cl)c4)C3)n2)c1 1772611122 FIRZQTSOXWKGQE-UHFFFAOYSA-N 435.875 2.767 30 1 IFEF C=C1C(=O)O[C@@H]2[C@@H]3C(C)=C(Cl)C(=O)C3=C(C)C[C@@H](OC(=O)C(=CC)COC(C)=O)[C@@H]12 2356546698 QEJGDCYPSZBZMO-OYRIPWCXSA-N 434.872 2.937 30 1 IFEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)C[C@H](OC(C)=O)[C@]4(CO4)[C@H]23)[C@@](C)(OC(C)=O)CC[C@@H]1O 2356621677 MRLKNBMAHKIZKS-PBLRZKSASA-N 436.545 2.786 30 1 IFEF CC1(C)[C@@](C)(O)c2ccc(C#Cc3cc(Cl)ccc3OCC(=O)O)cc2S1(=O)=O 73195573 FXDNGWFGJDKYOQ-NRFANRHFSA-N 434.897 2.977 30 1 IFEF O=C(Cc1cccnc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1 95873134 ZYEXGDLWBXQICQ-RGSZASNESA-N 429.564 2.837 30 1 IFEF OC[C@@H]1[C@@H](c2ccc(C#CC3(O)CCCC3)cc2)[C@@H]2CN(Cc3cncnc3)CCCCN12 95877315 XBLMBZLFERXHHT-NXCFDTQHSA-N 446.595 2.558 30 1 IFEF COc1ccccc1-c1cn(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)nn1 221938233 CXUIGLZYZSJKCE-YDLHNXBPSA-N 442.523 2.634 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1-n1cc(C(=O)O)nn1 587878944 DGEZUFDMQMYAIT-UHFFFAOYSA-N 429.263 2.983 30 1 IFEF COc1ccc(CCn2c(=O)c3ccccc3n(Cc3ccc(C(=O)NO)cc3)c2=O)cc1 1857539258 BRPFEMHATQFLIK-UHFFFAOYSA-N 445.475 2.582 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(N2CCC[C@H](CO)C2)nc1 587887570 SHSZGAWMJZGHKO-INIZCTEOSA-N 433.339 2.703 30 1 IFEF CCc1ncnc(-c2ccc(C(=O)N(C)CCOC)c(F)c2)c1C#Cc1ccc(N)nc1 148748854 UHDNTCSWNAXDIA-UHFFFAOYSA-N 433.487 2.941 30 1 IFEF C[C@](CCc1ccc(OCc2c(F)cc(F)cc2F)cc1)(C(=O)NO)S(C)(=O)=O 169686555 JCVBFTMUKRCFQI-IBGZPJMESA-N 431.432 2.924 30 1 IFEF C=C1c2ccoc2C[C@@H]2[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(O)C(C)(C)CC[C@@H](O)[C@]21C 2356489898 NYVWCBLDDFGOIT-NHPREHGTSA-N 432.513 2.877 30 1 IFEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356755987 JQASNYDWCUYKKR-CIPHDHMHSA-N 442.556 2.887 30 1 IFEF CN(Cc1ccccc1Cl)c1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1 12914527 UYVGESTXOXCCDR-UHFFFAOYSA-N 434.931 2.980 30 1 IFEF C[C@H](C(=O)NO)N1CCNc2cc(-c3ccccc3C(F)(F)F)ccc2S1(=O)=O 13518183 AWUFNEOCKCVYDD-LLVKDONJSA-N 429.420 2.683 30 1 IFEF COC(=O)[C@@H]1[C@H](C=O)Cc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3 26495924 SLFDZSGCEBRAPV-LVXYXVKQSA-N 428.437 2.733 30 1 IFEF CC(C)(C)c1ccc(CO[C@@H]2C[C@H](C(=O)NCCC#N)N(C(=O)c3cnccn3)C2)cc1 82213454 ALXDEHZNTZZVKB-TZIWHRDSSA-N 435.528 2.604 30 1 IFEF C=CCC1=C[C@@]2(OC)C(=O)C(OC)(OC)[C@H]1[C@@H]1[C@](C)(OC)C(=O)C(OC)=C[C@@]12CC=C 2356626859 MPZBFNQTZWLGIV-OMEJVGOCSA-N 432.513 2.773 30 1 IFEF N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H]1C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)CN1 14948913 NQAJFLKXOPAIAR-XTFGJOLRSA-N 442.519 2.769 30 1 IFEF C[C@@H]1NC(=O)O[C@H](c2cccc(Cl)c2)CCCCCNC(=O)CC[C@@H](C=O)NC1=O 1772653379 KQRMACFOPNZBJU-WBAXXEDZSA-N 437.924 2.650 30 1 IFEF C=CCN=c1[nH]c2c(s1)C[C@]1(C)CC[C@H]([C@H](C)C(=O)N3CCOCC3)[C@H](O)[C@H]1[C@H]2C 2356638151 SYHBBFDLYLCKFF-GCNPDLSHSA-N 433.618 2.711 30 1 IFEF COc1ccc([C@@H](CC(N)=O)Nc2ncnc3c2CN(c2ccc(C)cc2C#N)CC3)cn1 148181805 CVUALUCLSVYHKA-HXUWFJFHSA-N 443.511 2.652 30 1 IFEF N#C[C@@H]1CN(Cc2cncc(F)c2)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1 220677754 HSEYYYZYDSUBNF-FOIQADDNSA-N 437.454 2.986 30 1 IFEF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(Cl)cc(C#N)cc4[nH]3)cc2)CC1 586956376 ISRKZWWYTARCOL-UHFFFAOYSA-N 443.916 2.608 30 1 IFEF NCC(=O)Nc1ccccc1-c1ccc(NC(=O)CCCCCNC(=O)CS)cc1 143011755 UAEHSKBDYBRUNU-UHFFFAOYSA-N 428.558 2.796 30 1 IFEF CC(C)(C)OC(=O)N[C@@H](C(=O)[C@H](N)Cc1ccccc1)C(=O)[C@H](C#N)C(=O)c1ccccc1 169728508 KOUAVJFGZGHFBE-VAMGGRTRSA-N 449.507 2.611 30 1 IFEF CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)NCc1ccc(S(N)(=O)=O)cc1 13804313 BVSCWXZTICUIDI-UHFFFAOYSA-O 438.573 2.730 30 1 IFEF O=C(N[C@H]1Cc2ccccc2[C@@H]2CCC[C@H](C(=O)O)N2C1=O)[C@H](S)Cc1ccccc1 28021979 RIWRWPXUDHZKIO-UWHLTILDSA-N 438.549 2.775 30 1 IFEF CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCN3CCOCC3)cc2/C1=[N+](\C)[O-] 28956047 IPMKXUPPEBQHQL-LCUIJRPUSA-N 436.508 2.705 30 1 IFEF O=C(CC1CC1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#Cc4ccc(F)cc4)cc3)[C@@H]2C1 95798122 XPRXVHRXPFAXOR-FXSPECFOSA-N 432.495 2.523 30 1 IFEF COc1ccc(O)c(/C=N/CCCNCCNCCC/N=C/c2cc(OC)ccc2O)c1 27439356 SGVUZVBFQRTTSJ-XUIWWLCJSA-N 442.560 2.612 30 1 IFEF C=CCn1c2ccccc2c2nnc(S(=O)(=O)CCCn3c(=O)[nH]c4ccccc43)nc21 45338217 VUDNKQZYDDLBJL-UHFFFAOYSA-N 448.508 2.673 30 1 IFEF CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C 253635248 DATLJSMQIOXVSH-ULZZUVMISA-N 436.520 2.546 30 1 IFEF COC(=O)CSCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 2356745855 AIJFMQZZYUFIQB-JPXMSOQCSA-N 448.581 2.904 30 1 IFEF C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)[C@H]3[C@@H]3O[C@@]132 82051541 GGXUQTMSZWUDNK-FNGMBGEHSA-N 438.568 2.793 30 1 IFEF CN1C(=N)N[C@@]2(c3cc(-c4cccc(C#N)c4)cs3)CN(c3ncc(F)cn3)C[C@H]2C1=O 95576320 PTLJUNIICOHEHE-JTSKRJEESA-N 447.499 2.544 30 1 IFEF in-vitro C[C@@]1(c2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)NC(=O)NC1=O 587879670 YZSGKCZMMIGZSL-NRFANRHFSA-N 430.291 2.758 30 1 IFEF C=CCc1ccc(OCC(=O)NCCCNC(=O)[C@H]2CC(C)(C)NC2(C)C)c(OC)c1 40791342 XBXRACPNSPQXPL-GOSISDBHSA-N 431.577 2.592 30 1 IFEF CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(OS(C)(=O)=O)cc2)c1)C(=O)O 40939498 KTBRVDGWQNIOAO-QCBCRBAMSA-N 435.498 2.998 30 1 IFEF CN1C=C(C(=O)/N=C(\N)NCc2cccc(I)c2)Cc2ccccc21 45374372 BLYADHAZSHFSMF-UHFFFAOYSA-N 446.292 2.799 30 1 IFEF Cc1cc(CN2C(=N)N[C@@]3(C2=O)c2cc(C#N)ccc2C[C@@]32C[C@H](C)[C@@H](O)[C@H](C)C2)ccn1 473198559 NGEOZBVZQJWSEI-XQEGAABXSA-N 443.551 2.993 30 1 IFEF CCc1cccc(S(=O)(=O)OCCCc2cn(-c3ccc(C(=O)OC)cc3)nn2)c1 1911585833 UHPBYVYRVAQWPB-UHFFFAOYSA-N 429.498 2.954 30 1 IFEF C=CC(C)(C)[C@]12Nc3c(O)cccc3[C@]1(O)C[C@H]1C(=O)O[C@H](Cc3ccccc3)C(=O)N12 2356717681 VMKCIRAJEVFSFR-YCTPLJLOSA-N 434.492 2.683 30 1 IFEF CCOCCC/N=C(\O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(O)nc2c1 2952685 QIKDDQGVXPRXFF-UHFFFAOYSA-N 425.441 2.610 30 1 IFEF CC(=O)N1CCN(C(=O)c2cnc(NCc3ccccc3)nc2-c2ccc(C#N)cc2)CC1 82158856 PQVVEHHMMAVEKV-UHFFFAOYSA-N 440.507 2.932 30 1 IFEF N#Cc1ccc(-c2nc(NCc3ccc4c(c3)OCO4)ncc2C(=O)N2CCOCC2)cc1 82159528 HLYUIGVTQJYNTF-UHFFFAOYSA-N 443.463 2.828 30 1 IFEF O=C(C1CCCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@H]2C1 95866981 NEISCXVYFLTMJD-MZKUHISZSA-N 446.522 2.913 30 1 IFEF O=C(Cc1cccnc1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO 95873130 ZYEXGDLWBXQICQ-CMTIAEDTSA-N 429.564 2.837 30 1 IFEF COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCC(=O)O)c1 100455372 PMHBFWNFNZUMIY-NHFXJNLRSA-N 425.437 2.909 30 1 IFEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1CO[C@H](C(=O)OC)[C@@H](CC(=O)O)C(=O)OC 2356636654 PQGXHMLBJNDKCJ-YZSSCKROSA-N 440.533 2.578 30 1 IFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)C[C@H](OC(=O)C3=C[C@@H](OC)OC3)[C@@H]12 2356689202 BBXCDCLHFIFUNO-VIYGXFRKSA-N 432.469 2.543 30 1 IFEF C=CCN(Cc1ccc(C(=O)OC)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 43070550 OKFCXJQKVWKHNU-HSZRJFAPSA-N 442.466 2.919 30 1 IFEF CCCCO[C@@H]1C[C@@H](C(=O)NCCC#N)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 82199208 SMPFETICUHZVEI-UXHICEINSA-N 445.560 2.843 30 1 IFEF C[C@@]1(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)NC(=O)NC1=O 587883306 FRXPHKUJLRCMST-NRFANRHFSA-N 430.291 2.758 30 1 IFEF CC(=O)O[C@@H]1[C@@H](C)[C@]2(C)C=C(c3ccoc3)O[C@@H]3C[C@H](O)[C@]4(CO4)[C@](C)([C@H]1OC(C)=O)[C@H]32 34585660 BNNGOSAFDJXIGI-DSJVAZECSA-N 446.496 2.695 30 1 IFEF biogenic,in-vitro C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@H]2C[C@H]1C[C@H]3O 254047095 KCPPASJQWABQQM-OIQFEOLUSA-N 441.480 2.993 30 1 IFEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@H](OC(=O)C(=CO)COC(=O)C(=CC)CO)[C@@H]12 2356504099 DRQVPDMXTIJNFK-HKBOAZHASA-N 446.496 2.996 30 1 IFEF N#CCNC(=O)[C@H](CCC(=O)Nc1ccccc1)NC(=O)c1ccc(Br)cc1 82064399 GREDEBYKVWDXBK-KRWDZBQOSA-N 443.301 2.606 30 1 IFEF COc1ccccc1OCC/N=C(\N)Nc1nc(-c2ccc(CNC(C)=O)o2)cs1 26731552 JLDJHHVHQVEVKQ-UHFFFAOYSA-N 429.502 2.853 30 1 IFEF O=C(O)CS(=O)(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587895749 IOJFGQKIPJLPMS-UHFFFAOYSA-N 440.304 2.562 30 1 IFEF C[C@H]1S/C(=N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)N(c2ccc([N+](=O)[O-])cc2)C1=O 28651683 FAOCGUYHEMDHEJ-NRUAJLKSSA-N 440.397 2.684 30 1 IFEF C=C1[C@@]2(C)CC3=C(C)[C@]4(C=CC(=O)OC4(C)C)CC[C@]3(C)[C@@]13C(=O)O[C@H](C)[C@]3(O)C(=O)O2 2356551800 SMCXRHPIVKSWIP-HZTBSALXSA-N 442.508 2.919 30 1 IFEF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@@H]1CN(C)C 95715630 AITITTTZVZVJLM-GSHUGGBRSA-N 443.569 2.555 30 1 IFEF CCS(=O)(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)cc1 221946675 DHDOLROOYKWYTC-KGSLCBSSSA-N 437.565 2.839 30 1 IFEF CN1C(=O)C([C@@H]2C3=C(CCCC3=O)Oc3ccc(Br)cc32)C(=O)N(C)C1=O 299841259 YVIVJMCGZLSTCR-AWEZNQCLSA-N 433.258 2.599 30 1 IFEF CCOC(=O)c1nn(C(=O)[C@H](C)n2nc(C)c(Br)c2C)c(OCC)c1C#N 587875848 KJBPGNFNDIEQNR-NSHDSACASA-N 438.282 2.807 30 1 IFEF COc1ncccc1C(=O)Nc1cc(C#N)ccc1N1CCN(Cc2cscn2)CC1 1857552123 FDFHYXFVAZAZSF-UHFFFAOYSA-N 434.525 2.993 30 1 IFEF O=C(NO)c1cccc(S(=O)(=O)N[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)c1 1857760119 UFZVFYSHYHHFSB-IBGZPJMESA-N 443.456 2.603 30 1 IFEF C=CCC1=C[C@@]2(OC)C(=O)C(OC)(OC)[C@H]1[C@H]1[C@@]2(CC=C)C=C(OC)C(=O)[C@]1(C)OC 2356626858 MPZBFNQTZWLGIV-JTPPEQCGSA-N 432.513 2.773 30 1 IFEF N#Cc1cccc(CN2CCN3C(C(=O)N[C@@H]4CCc5ccccc54)=COC3=NC2=O)c1 205227079 YKHIQHGECNEDNY-HXUWFJFHSA-N 427.464 2.827 30 3 IFEF C[C@](O)(c1ccc(Nc2nn([C@H]3CC[C@H](O)C[C@@H]3C#N)cc2C(N)=O)cc1)C(F)(F)F 205018362 BHXKIHBIRMIJQZ-OSDKCGTLSA-N 437.422 2.721 30 1 IFEF N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])s2)[n+](=O)c2ccc(C(F)(F)F)cc2n1O 377845794 GEPXYKOOKFXXBR-UHFFFAOYSA-O 426.312 2.906 30 1 IFEF CCCCCCn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O 1857751995 LEJNDHTWONVYEI-HXUWFJFHSA-N 427.524 2.577 30 1 IFEF C[C@@H](C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)/C(O)=N/S(=O)(=O)c1ccc(Cl)cc1 27556336 VVTVVQMXNDCAPC-NSHDSACASA-N 441.849 2.826 30 1 IFEF CCCN(C)C[C@H]1Oc2cc(C#CC3CC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95726786 INIYRNGEMVXPGF-JBYIUTFZSA-N 434.602 2.559 30 1 IFEF NS(=O)(=O)c1ccc(NC(=O)/C(Cc2ccc(O)cc2)=N/OCc2ccccc2)cc1 1857608147 CXSJGTQCIOGSOV-NJNXFGOHSA-N 439.493 2.794 30 1 IFEF N#C[C@@H]1CCN(C(=O)OCC2CC2)C[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1 220649404 UERJKHRSSVPRAF-KBXCAEBGSA-N 426.452 2.798 30 1 IFEF CN=c1[nH]c(Nc2cnc(C#N)c(O[C@H]3CCCNC3)c2)ncc1-c1ccc(OC)cc1 1857548059 PANNMVAPQMNZLJ-SFHVURJKSA-N 431.500 2.757 30 1 IFEF CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(S(C)(=O)=O)cc3O2)cc1 1857648271 QYQOURVNWMKEAS-WMZOPIPTSA-N 430.478 2.891 30 1 IFEF C[C@@]12O[C@@H]3C[C@@H](O1)[C@]1(C=O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]1(C3)O2 2356401302 ZDHJQLQXZIVSQO-GSVMSONYSA-N 444.524 2.643 30 1 IFEF CCOC(=O)N[C@H](CC(=O)N1CCN([C@H](C#N)c2cccnc2C)CC1)c1ccccc1 13833240 NKMQPAKWPXVSET-FGZHOGPDSA-N 435.528 2.976 30 1 IFEF CC(C)C[C@H](NC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)C(=O)NCC#N 82065373 ZNFBXLOJOXPPIU-KRWDZBQOSA-N 425.455 2.591 30 1 IFEF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)CC1CC1 95701752 HTQFYBFDGMWWBQ-PMAPCBKXSA-N 446.613 2.559 30 1 IFEF C=C1[C@H]2C[C@H]3[C@@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2O)[C@@]3(C[C@]5(OC(=O)c2ccccc2)[C@H]67)[C@@H]1O 101126014 BHWWGOYSUKLJGC-CMEMANGRSA-N 433.548 2.978 30 1 IFEF CN(C)S(=O)(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587896249 NTFLOIQKOVJKDV-UHFFFAOYSA-N 425.337 2.954 30 1 IFEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1C(=O)O 587918108 ANYXVORAKRGAGW-QGZVFWFLSA-N 449.912 2.904 30 1 IFEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)CC(C)=CCC(=O)C(C)=CC[C@H](OC(C)=O)[C@@]1(C)O[C@H]21 2356737618 JNBMVQUUSKZDNU-DTRVVKHVSA-N 446.496 2.751 30 1 IFEF CC(C)C[C@H](NC(=O)c1cccc(-c2ccc(S(C)(=O)=O)cc2)c1)C(=O)NCC#N 82065519 PVNXYINVBQPTBB-FQEVSTJZSA-N 427.526 2.541 30 1 IFEF N#Cc1ccc(N2CCC(c3[nH]nc4c3[C@](O)(C(F)(F)F)CC(=O)N4)CC2)nc1Cl 1857600717 KTCDSLKCBHCIAE-KRWDZBQOSA-N 440.813 2.806 30 1 IFEF C[C@H](O)C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)c4cccc(F)c4)C[C@H]23)cc1 95875176 IZBXPEVARCFFTA-YCXHYSRHSA-N 436.527 2.623 30 1 IFEF N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)c2ccncc2)CC1 222076917 RIDYYGOMEKMYSF-UHFFFAOYSA-N 429.484 2.666 30 1 IFEF NC(=O)Cn1cc(C=O)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587883929 AAUDKVMJIOWLSU-UHFFFAOYSA-N 442.302 2.956 30 1 IFEF CN(C)S(=O)(=O)Nc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896287 OGXLRQASOFSRCS-UHFFFAOYSA-N 440.352 2.922 30 1 IFEF O=C(CN1CCOCC1)Nc1ccc(/N=C2\SCC(=O)N2Cc2cccs2)cc1 1772585784 UYPFOBVJCWVTIC-XDOYNYLZSA-N 430.555 2.782 30 1 IFEF Nc1ccc2c3c1[C@]1(C(SCCO)=C(SCCO)C(=O)c4ccccc41)N(CC3)C2 962954237 IZFKBJQECFQMRG-HSZRJFAPSA-N 440.590 2.743 30 1 IFEF C=C(C)[C@H](O)Cc1c(OC)c(O)cc2oc3c4c(cc(O)c3c(=O)c12)O[C@H](CO)C4(C)C 1772588828 MELTVOCEXJVGBK-SJKOYZFVSA-N 442.464 2.876 30 1 IFEF NS(=O)(=O)c1ccc(N/N=C/c2ccc(N3CCN(c4ccccn4)CC3)cc2)cc1 1857764501 OEUKEIPHPXCMQD-KOEQRZSOSA-N 436.541 2.502 30 1 IFEF Cc1cc(CN)cc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCC#N)c1 13470938 WTEIZWRRDVIOCC-DEOSSOPVSA-N 440.547 2.953 30 1 IFEF C[n+]1c(COc2ccc(/C=N/NC3=NCCCN3)cc2)cn2cc(C(F)(F)F)ccc21 26819672 UCUSOWRUPKNQFZ-LUOAPIJWSA-N 431.442 2.634 30 1 IFEF C=CC(C)(C)[C@@]12Nc3c(ccc4c3C=CC(C)(C)O4)[C@]1(O)C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12 35331277 ZPTMKNVJQZMLNE-SSQYTKQRSA-N 449.551 2.998 30 1 IFEF Cc1nc2c(cnn2S(=O)(=O)c2ccc(Cl)cc2)c(=O)n1/N=C/c1ccccc1 73168809 LFSKHQNQSOQLIE-SRZZPIQSSA-N 427.873 2.674 30 1 IFEF COc1cc(C#N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OCCO 587878137 OPKLFLJMXUIPDI-UHFFFAOYSA-N 433.291 2.955 30 1 IFEF COc1ccc(/N=C2\S[C@H](C(=O)N3CCN(c4ccccc4)CC3)CC(=O)N2C)cc1 13136181 MUHYZURFWFINJM-NVWMPKGRSA-N 438.553 2.995 30 1 IFEF CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC[C@@]1(C)N 71281850 JTESHERAFWBVPK-JAMLUQCHSA-N 434.443 2.633 30 1 IFEF NC(=O)C1CCN(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)CC1 587887121 AYNAGFJGUHNNGG-UHFFFAOYSA-N 445.350 2.801 30 1 IFEF CCC1=C2CC[C@H]3C(=O)N(C)C(=O)[C@H]3[C@H]2[C@@]2(C)/C(=N/Cc3ccccc3)OC(=O)N2C1=O 13812891 ICTIHUHFEINDNA-XRTMYNCRSA-N 435.480 2.684 30 1 IFEF COC(=O)c1nc(-c2ccc3c(n2)C(=O)C(N)=CC3=O)c2[nH]c3ccc(O)cc3c2c1C 45355735 WSZHYNWIIHSKLC-UHFFFAOYSA-N 428.404 2.800 30 1 IFEF Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@@](C)(C1CCNCC1)[C@H](OC(=O)[C@]1(C)O[C@@H]1C)C3 85594152 WSPXTELNVHBSFN-YHXZVLJRSA-N 443.496 2.589 30 1 IFEF biogenic,in-vitro CCC[C@H](C(=O)c1cc(C(=O)C(C)C)c(O)cc1O)[C@H]1C[C@@H](O)[C@]2(O[C@H]2CC)[C@H](O)O1 238749275 ZVHCTEUOWHUIMG-BBWVFAQJSA-N 436.501 2.551 30 1 IFEF CCO[P@](=O)(c1ccc(OC)cc1)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)NO 299805900 OHBFRMUALPHZIT-WENCNXQZSA-N 429.413 2.964 30 1 IFEF NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2[C@@H]1SC(=Nc1ccc(Cl)cc1)N2Cc1ccc(F)cc1 2356508669 NBWGAFSZNPLOBJ-HVMFNXBNSA-N 449.935 2.680 30 1 IFEF CC(=O)N(C)C[C@H]1Oc2ncc(C#CCC3CCCC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95711217 RHUZMAHWODBWCG-IUKKYPGJSA-N 441.572 2.712 30 1 IFEF CC(=O)C1=C(C)N(c2ccc(C)cc2)[C@]2(O)C=CC(=O)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@]132 254079377 TWUBEYLDOQKVQB-UCGXPXSYSA-N 442.471 2.682 30 1 IFEF C=C(C)[C@@H]1Cc2c(oc3c4c(cc(O)c3c2=O)OC(C)(C)C=C4)[C@@]23O[C@@]12C(=O)C(O)=CC3=O 14856715 OKKNFQLWCBMTDX-VMBQMHOVSA-N 448.427 2.989 30 1 IFEF biogenic CCCCN/C(O)=N/S(=O)(=O)c1ccc(OCc2no[n+]([O-])c2-c2ccccc2)cc1 95554921 JGTJNKFXFAPBHE-UHFFFAOYSA-N 446.485 2.546 30 1 IFEF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC3=C4c5ccc(O)c(O)c5OC[C@@]4(O)CC3=CC1=O)O2 587409677 SHMSGPADTITATC-LOSJGSFVSA-N 447.443 2.573 30 1 IFEF COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@]2(C)C[C@@H]1OC(C)=O 3875295 QDLHCMPXEPAAMD-QWEAKHEHSA-N 428.437 2.536 30 1 IFEF CCOC(=O)O[C@@H](C)OP(=O)(CCCN(O)C(C)=O)O[C@H](C)OC(=O)OCC 36410129 LSNFNCHCGMFVLR-CHWSQXEVSA-N 429.359 2.879 30 1 IFEF CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3\C[C@@](C)(C=CC3=O)C(=O)[C@H](O)C(=C1C)C2(C)C 136226666 HUMGGKRTITVYNP-VUXGGJRDSA-N 430.497 2.618 30 1 IFEF COCCOc1cc2ncnc(/N=C3/CC(=O)C=C(Br)C3=O)c2cc1OC 169719126 XDUGNUDHURISRM-HMAPJEAMSA-N 434.246 2.557 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(NC(=O)[C@H]2CCC(=O)N2)cc1 587885991 HUKLUDQFUPRYNV-LJQANCHMSA-N 444.318 2.921 30 1 IFEF Cn1ncc(Br)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1=O 587890405 FLMRJHWYIHSFHL-UHFFFAOYSA-N 429.101 2.560 30 1 IFEF C=C1C(=O)[C@@]23C(=O)[C@@H]4OC[C@]5(C=CCC(C)(C)[C@@H]45)[C@@H]2CC[C@@H]1[C@H]3OC(=O)c1cnccn1 1911583636 YMOQXDZNYKGWPJ-DYYHEIJTSA-N 434.492 2.724 30 1 IFEF C[C@@H]1O[C@@H]2OC(=O)[C@]3(C)C[C@@H]4[C@]5(CO5)C5=CC(=O)OC(C)(C)C5=C[C@@H]5OC1=C([C@H]23)[C@]54C 2356347457 RGQOTIXSCBSMSR-UGUVUWCMSA-N 426.465 2.560 30 1 IFEF C=C1[C@H]2[C@H]3C[C@](C)(O)[C@@H](OC(C)=O)CC[C@@](C)(OC(C)=O)[C@@H](O3)[C@@H]2[C@@H](C(C)C)C[C@H]1O 2356409243 CTJSBYKSXKTLNF-RBXLXXGZSA-N 438.561 2.768 30 1 IFEF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3nc(C#N)c(C#N)nc3[nH]1)C(=O)OC2 586915942 SRHWKNCSJMMEJF-WCIBSUBMSA-N 444.451 2.911 30 1 IFEF C/C(N[C@H](CO)C(C)C)=C1\C(=O)CC(C)(C)C[C@@]12NCCc1ccc(C(=O)N(C)C)cc12 962929776 XLJJTCAUXNKLGT-DZHPUJAZSA-N 441.616 2.999 30 1 IFEF Cn1c(=O)c(=O)n(C2CCCC2)c2nc(N/N=C/c3cc([N+](=O)[O-])ccc3Cl)ncc21 1911577794 AJYIXHBFNCPDOP-LSFURLLWSA-N 443.851 2.613 30 1 IFEF COC1=CC(=O)c2cc(C3=C(O)C(=C(C(=O)O)c4ccc(O)cc4)OC3=O)ccc2C1=O 2356414433 KCIVFFGRDAOYNR-UHFFFAOYSA-N 434.356 2.623 30 1 IFEF O=C(N[C@H]1CCCCN([C@@H](Cc2ccccc2)C(=O)O)C1=O)[C@@H](S)Cc1ccccc1 13745878 NGDNUGHDWIHTPR-ACRUOGEOSA-N 440.565 2.721 30 1 IFEF CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 118933335 DATLJSMQIOXVSH-VRXZFWGTSA-N 436.520 2.546 30 1 IFEF CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1 169332284 TZFZVQNBXVBQDC-USKUHKDXSA-N 436.520 2.643 30 1 IFEF COc1ccc(C=NN2CC(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)c(OC)c1 2356737800 TZCNUODEXOFYCA-DEOSSOPVSA-N 432.480 2.661 30 1 IFEF CC(=O)N[C@@H](Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)C(=O)O 587884585 NZYDVBQJKUZUAG-FQEVSTJZSA-N 447.318 2.836 30 1 IFEF CCCCO[C@H]1C[C@@H](C(=O)NCCC#N)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 82199185 GTWKEEFKMKJUQW-YOEHRIQHSA-N 437.924 2.787 30 1 IFEF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2cc(C#CCC3CCCC3)ccc2S1(=O)=O 95712802 CFTRXLOSJAAWIY-SELNLUPBSA-N 448.629 2.949 30 1 IFEF C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(=O)C(C)C)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)[C@@]3(C)O[C@H]3C)[C@@H]12 238752365 GOFRQGLUPQJGNY-CQSRPKEDSA-N 448.512 2.639 30 1 IFEF biogenic COC[C@H](C)Oc1cc(C#Cc2cccc(OCC#N)c2)cc(C(=O)N=c2ccn(C)[nH]2)c1 473124813 PMROETUNRLSDTN-SFHVURJKSA-N 444.491 2.810 30 1 IFEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1N(C)C(=O)[C@@H]2[N+](=O)[O-] 587749209 CRHPIPOVPXVOBQ-XVWMFJGMSA-N 434.265 2.988 30 1 IFEF C[C@@H](CNC(=O)c1ccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)c1ccccc1 9530020 JLZYPLVYZZMXAJ-KYNGSXCRSA-N 429.567 2.710 30 1 IFEF C[C@@H](C(=O)NO)N(Cc1ccccc1Cl)S(=O)(=O)c1ccc([N+](=O)[O-])c(Cl)c1 10450252 BOPRIRNUDDGLQS-JTQLQIEISA-N 448.284 2.986 30 1 IFEF C=C[C@@]1(C)CC(=O)[C@@]23OC(=O)O[C@H]4CCC(C)(C)[C@H]([C@@H](O)[C@H](OC(C)=O)[C@@]2(C)O1)[C@]43C 27554855 BYJALTOVRIVOOH-CPLGYVAXSA-N 436.501 2.702 30 1 IFEF COC(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)c3cc4cc(C(C)=O)ccc4[nH]3)C[C@H]3C[C@]123 49113339 MUYIBWTXDIRXBN-JBEBIEQOSA-N 429.432 2.979 30 1 IFEF C[C@@H](O)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)Nc4ccccc4)C[C@H]23)cc1 95877015 ONYAVZAYLWWDRV-NTMFSWBNSA-N 433.552 2.876 30 1 IFEF CC(C)(CO)N[C@H]1CC[C@@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1 222978549 RJEXVLAWTKGONX-RPVQJOFSSA-N 430.940 2.973 30 1 IFEF CC(=O)O[C@H]1C=CC(C)(C)[C@H]2[C@H](OC(C)=O)C[C@]34O[C@@H]3C3=C(C)C(=O)O[C@@H]3C[C@@H]4[C@]12C 2356340494 QKWMNWXAGPGUDJ-KDPWVANISA-N 430.497 2.871 30 1 IFEF C=C[C@]1(C)[C@H](OC(C)=O)[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](OC(=O)C(C)C)[C@@H]1C(=C)COC(C)=O 2356536603 ZAKFTJGESDMPOC-ZORUJTIQSA-N 436.501 2.605 30 1 IFEF C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OCc1ccccc1 101910080 YPJNSXAXVBJBTI-IUXJIIGCSA-N 436.504 2.686 30 1 IFEF C[C@@H](NC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)C(=O)O 587884815 QDDXJKKKGRYSLK-CYBMUJFWSA-N 433.291 2.907 30 1 IFEF CCOc1ccc(C[C@H]2CC[C@@H](C(=O)NO)C2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1 1772608550 GRVFWYWQDVOOCZ-UKRRQHHQSA-N 439.516 2.749 30 1 IFEF Cc1ccc(Nc2nc(N/N=C/c3ccc4c(c3)OCO4)nc(N3CCOCC3)n2)cc1 13138929 UIJMDUXHELIQBM-YDZHTSKRSA-N 433.472 2.935 30 1 IFEF NC(N)=NOCCNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccc2)c1F 34241908 DZEJHPMTDNDECN-UHFFFAOYSA-N 443.857 2.547 30 1 IFEF in-vivo CCCCCCNC(=O)[C@@H]1Cc2ccc(OCC(=O)NO)cc2CN1C(=O)OC(C)(C)C 45366485 WDUYVYDMLQGDDV-IBGZPJMESA-N 449.548 2.929 30 1 IFEF C[C@H](O)C#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)c4ccc(F)cc4)C[C@@H]23)cc1 95873470 AVDDILSFBLOXQV-MGKKLRQFSA-N 436.527 2.623 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c(cc1C(=O)O)OCC(=O)N2 587885971 HEAOIIZKJLIZHX-UHFFFAOYSA-N 433.247 2.733 30 1 IFEF Cc1cc(=O)oc2cc(OCCOCCN3C(=O)/C(=N\O)c4cc(F)ccc43)ccc12 1857546895 CUVNUARRQCNHCM-FLFQWRMESA-N 426.400 2.861 30 1 IFEF C=C(C)[C@H]1C/C=C(/C(=O)OC)CC(=O)C[C@@](C)(O)/C=C2\C=C(C(=O)OC)[C@@](OC)(C1)O2 140219199 MRNBCVZNASEYRL-NLCBCFRXSA-N 434.485 2.528 30 1 IFEF C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@H]2C[C@@H]1[C@@H](O)C3 169356525 VABLHCSPDCPVNA-JAHJAJIPSA-N 441.480 2.993 30 1 IFEF CC(C)C[C@H](NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](C=NN1CCNC1=O)CC(C)C 299868281 ZOTZHGGBWIDZNL-MOPGFXCFSA-N 433.528 2.512 30 1 IFEF CCCCCCCCCCCCCCCCOC[C@H](O)CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O 2356802242 RZWQUJQFHLIMQH-PAXOCGFSSA-N 448.641 2.688 30 1 IFEF CC1(C)OB(c2cccc([C@@]3(CC#N)N[C@H](C(=O)O)Cc4cc(F)ccc43)c2)OC1(C)C 962915134 ASLJJBQYVRNBCP-GBXCKJPGSA-N 436.292 2.881 30 1 IFEF COc1ccc(Cc2nc(N=C3C(=O)N(C)C(=O)N3C)n(C)c2Cc2ccc(O)cc2)cc1 2356472366 VGUYRAKOXCXVOH-UHFFFAOYSA-N 447.495 2.870 30 1 IFEF CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CC1CC1)O2 95700129 YPQAGKNPQGULSC-SVMVAKDDSA-N 441.572 2.568 30 1 IFEF COc1cc(OC)c2c(=O)nc(-c3cc(C)c(OC/C=C/C(=O)NO)c(C)c3)[nH]c2c1 1772590491 KNJPABDTVPQMMB-AATRIKPKSA-N 425.441 2.665 30 1 IFEF C=CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)N3CCCCC3)[C@H](O)CC[C@H]2[C@@]1(C)CO 2356602710 JKWYHQOXFOMRRD-RHEDTODXSA-N 436.593 2.856 30 1 IFEF C[C@@]1(C(=O)N[C@@H](Cc2ccc(C#CCCCC(=O)O)cc2)C(=O)O)CC1(Cl)Cl 27850865 FQYRXINYPFFZAF-KXBFYZLASA-N 426.296 2.989 30 1 IFEF CCS(=O)(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cccc(C#N)c4)cc3)[C@@H]2C1 95874033 NRNIUUYALMVCJX-RBZQAINGSA-N 439.581 2.799 30 1 IFEF CCOc1cc([C@H]2c3c(n[nH]c3CC)OC(=N)[C@@H]2C#N)ccc1OCCN1CCOCC1 169690884 WCHQLQGJXNXVDM-OXQOHEQNSA-N 439.516 2.723 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(N2CCC[C@H]2C(=O)O)nc1 587887301 JRNLAIFDYOXYDG-KRWDZBQOSA-N 433.295 2.547 30 1 IFEF C[C@@H](O)[C@H](N[C@H]1CCc2cc(C#Cc3ccc(CN4CCCCC4)cc3)ccc21)C(=O)NO 1772587986 IASUMLLILHNANQ-PBXQCXKZSA-N 447.579 2.904 30 1 IFEF CC(=O)O[C@@H]1C[C@@H]2C(=O)C=C3[C@H](CC[C@]4(C)[C@H](C(C)=O)CC[C@]34O)[C@@]2(C)C[C@H]1OC(C)=O 2356465376 PPQOLCWGCYDGMD-KMKWQKRPSA-N 446.540 2.922 30 1 IFEF CC(C)CN1[C@H](C(=O)N[C@H](C=O)Cc2ccccc2)Cc2cc(Cl)ccc2S1(=O)=O 13864474 ZKMHDFIVVBFQIF-PMACEKPBSA-N 448.972 2.838 30 1 IFEF N#Cc1ccc(NC(=O)C[C@@H]2CCc3cc(Br)cc4[nH]c(=O)c(=O)n2c34)cc1 29328971 KJJRWSMQTPLEDC-HNNXBMFYSA-N 439.269 2.840 30 1 IFEF COCc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1 213853295 FRWRCZUTKLUTCA-CMPZQBNXSA-N 445.401 2.685 30 1 IFEF CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34O)[C@]23O[C@H]13 255219183 IBMKEZHKDBRDGX-VGTUPHFASA-N 444.524 2.525 30 1 IFEF Cn1ccnc1SCC1=CC(=O)[C@]2(CO1)N[C@H](C(=O)C(F)(F)F)Cc1ccccc12 962714971 SLYHFLZPFUZJKK-HNAYVOBHSA-N 437.443 2.537 30 1 IFEF COC(=O)C1=CC(=O)[C@H](OC(C)=O)[C@@H]2[C@]1(C)CC[C@@H]1C(=O)O[C@@H](c3ccoc3)C[C@]12C 2356486238 KLIYEWBCXJFOSK-GPHGANGRSA-N 430.453 2.920 30 1 IFEF CCN(C)S(=O)(=O)/N=C(\NC)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 28523278 NZJHFPDRRKJWFO-SFHVURJKSA-N 433.965 2.915 30 1 IFEF in-vivo CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)C1CCC1)O2 95701223 VTVGPLBFHLLMOS-SVMVAKDDSA-N 441.572 2.712 30 1 IFEF CNC[C@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95727499 VNHNQUNRUKVIBW-JBYIUTFZSA-N 434.602 2.606 30 1 IFEF CCOC(=O)C1=C(NC=Nc2ccccn2)N=C2NNC(C)=C2[C@@H]1c1ccc(N(C)C)cc1 1857655953 QMESIIZKBHSWAX-FQEVSTJZSA-N 445.527 2.749 30 1 IFEF C[C@](O)(C#Cc1ccc(N2CCNCC2)c(Nc2ncnc3[nH]ccc23)c1)c1nccs1 1911576664 XIDSRYRZTHPPJN-QHCPKHFHSA-N 445.552 2.827 30 1 IFEF N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CCN(C2CCCC2)C1 28817768 NFGCYTJQRIUGBZ-BWKNWUBXSA-N 444.620 2.849 30 1 IFEF O=C(NO)C1(S(=O)(=O)c2ccc(N3CCC(c4ccccc4)CC3)cc2)CCOCC1 49046706 BADHAWRYSSJDAG-UHFFFAOYSA-N 444.553 2.899 30 1 IFEF CCc1ncnc(-c2ccc(C(=O)N(C)CCN(C)C)c(F)c2)c1C#Cc1ccc(N)nc1 148952971 NWCJBOFNWJGCOW-UHFFFAOYSA-N 446.530 2.856 30 1 IFEF COc1cc(C#N)cnc1C(=O)Nc1ccc(Cl)c([C@@]2(CF)N=C(N)O[C@@H]3C[C@@H]32)c1 226110007 PFLFWUIUEDSAPS-XBHMSOGKSA-N 429.839 2.766 30 1 IFEF C=C(O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O)[C@@H]1OC)[C@@H](/C=C\C=C\C=C\C(=O)CC)OC(=O)CC 238787596 DEDMDFCQZZPYIF-FUDGZFKPSA-N 438.517 2.622 30 1 IFEF N#Cc1nc(Cl)cc2nc(C3CCN(c4ccc([N+](=O)[O-])c(C(N)=O)c4)CC3)[nH]c12 587262774 FVPPBOCUJVRIAI-UHFFFAOYSA-N 425.836 2.874 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(N2CCC[C@@H]2C(=O)O)nc1 587887302 JRNLAIFDYOXYDG-QGZVFWFLSA-N 433.295 2.547 30 1 IFEF CC(=O)O[C@@H]1[C@@H](C)[C@]2(C)C[C@@H](c3ccoc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c1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)NC4CCCC4)C[C@H]23)cc1 95877262 LNDCJTLPGUEJLJ-SMIHKQSGSA-N 425.573 2.561 30 1 IFEF C=CCNc1nc2cc(-c3ccc(C(=O)NCCCN(C)C)cc3)sc2c(=O)n1C 299820492 BNQKTEFBLLSHSI-UHFFFAOYSA-N 425.558 2.941 30 1 IFEF CS(=O)(=O)c1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc3[nH]cnc23)cc1 3938377 BTEDJGZRXQWYSZ-YCPBAFNGSA-N 432.469 2.541 30 1 IFEF CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1 26180622 VCJOCQOXJUMEBE-HBMCJLEFSA-N 447.576 2.587 30 1 IFEF C=C(C)[C@H]1CC[C@]2(O)C(=O)O[C@H](C/C(C)=C/c3cc(C(=O)OC)c(o3)C1)[C@H]2OC(C)=O 85674227 QLIZJLIWTZJOJS-UJFCRWFMSA-N 432.469 2.976 30 1 IFEF C=C1[C@@]2(C)C[C@]3(C(C)=O)C4=C([C@H]5C[C@@]3(C)[C@@]13C(=O)O[C@@H](C)[C@]3(O5)C2=O)C(C)(C)OC(=O)C4 2356574058 LPEQDJJHXQNPMW-KLKUYVCSSA-N 440.492 2.612 30 1 IFEF CC=CC=CC=CC1=CC2=C(Cl)C(=O)[C@](C)(OC(=O)C[C@H](O)C[C@H](C)O)C(=O)C2=CN1 2356710667 NCHVDWWMGYMNEG-URSPUVDMSA-N 447.915 2.514 30 1 IFEF C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C\COC(C)=O)C=C(C)[C@@H]1C[C@H](OC(C)=O)C(=C)[C@@H]12 238772404 QQKRSWNOBSIHIS-KKYKOXDBSA-N 444.480 2.589 30 1 IFEF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC3=C4c5ccc(O)c(O)c5OC[C@]4(O)CC3=CC1=O)O2 587409679 SHMSGPADTITATC-RPBOFIJWSA-N 447.443 2.573 30 1 IFEF CC[C@H](C)CC(=O)O[C@@H]1C=C2C(COC(C)=O)=CO[C@H](OC(=O)C=C(C)C)[C@H]2[C@@]12CO2 2356436384 KLQIXIQHWLZXBE-OOCMXIJFSA-N 434.485 2.972 30 1 IFEF N#Cc1nc(CCCNC2(C(N)=O)CCOCC2)cc(-c2cccc(C(F)(F)F)c2)n1 64526948 IINYBGOIUFXUQW-UHFFFAOYSA-N 433.434 2.591 30 1 IFEF Cc1nc(N)nc(N[C@H](c2nc3cccc(Cl)c3c(=O)n2-c2cc[nH]n2)C2CC2)c1C#N 1772610618 MRAHKNXHGSOFEN-KRWDZBQOSA-N 447.890 2.878 30 1 IFEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)CC(C)=CC[C@H](OC(C)=O)C(C)=CC[C@H](O)[C@]1(C)O[C@@H]21 2356541027 DQOVBYCKEDMWMR-BYNLTHCKSA-N 448.512 2.543 30 1 IFEF COC1=C(c2ccc(OC)c(OC)c2)O[C@@H]2C(OC)=C(OC)C(OC)=C(OC)[C@H]2C1=O 2356429627 BZRKQVXROVBXCW-KDOFPFPSSA-N 434.441 2.625 30 1 IFEF C=C(C)[C@@H]1Cc2oc(cc2C=O)[C@@H]2O[C@]2(C)C[C@@]2(C)OC(=O)[C@@]3(O[C@@H]23)[C@H](OC(C)=O)C1 2356519040 LDVLIEDGPYQTBJ-RMIJPSTDSA-N 430.453 2.836 30 1 IFEF C=C1C(=O)O[C@@H]2[C@H]1[C@@H](OC(=O)C(=CC)COC(C)=O)[C@@H](OC(C)=O)C(=C)[C@@H]1CC=C(C)[C@H]21 2356695225 XRBZRRJBCLEZDU-KKFDQILXSA-N 444.480 2.589 30 1 IFEF C[C@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@@H]1C(=O)c1c(O)c([C@]2(O)C=CC(=O)CC2)cn(O)c1=O 2356792918 GYLHMOAJBSMIAM-TTXIIGNBSA-N 427.497 2.955 30 1 IFEF C=CCOC(=O)C1=C(C)N=C(SCC(=O)NC(=O)OCC)[C@H](C#N)[C@@H]1c1cccnc1 36032929 LOXOPNPMPYEXEY-QAPCUYQASA-N 442.497 2.726 30 1 IFEF C=C1C(=O)O[C@@H]2[C@@H]3O[C@@]3(C)[C@H](O)C/C=C(\C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(C)=O)[C@@H]12 96085575 DQOVBYCKEDMWMR-NZVYTFDISA-N 448.512 2.543 30 1 IFEF in-vitro N#CC1(c2cc(Cn3cncn3)cc(Sc3ccc(OS(N)(=O)=O)cc3)c2)CC1 473134768 CUOGXNDRPPJUAC-UHFFFAOYSA-N 427.511 2.615 30 1 IFEF C#CCSc1nc(-c2cc(OC)c(OC)c(OC)c2)c(C#N)c(N2CCOCC2)n1 1857611439 CFRNUWNYMPPPCX-UHFFFAOYSA-N 426.498 2.603 30 1 IFEF FC1(F)CC(N=c2nc(-c3cncc(C(F)(F)F)n3)[nH]c(=NC3CC(F)(F)C3)[nH]2)C1 1857768955 BJUUMSAHTGGBTK-UHFFFAOYSA-N 437.323 2.610 30 1 IFEF C=C(C)C(=O)O[C@@H]1C[C@@H](C)[C@@]2(OC(C)=O)CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2 2356619705 QWSYWPJZCITSTK-GVWYEHHWSA-N 448.468 2.643 30 1 IFEF CC(C)CO/N=C1/C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@@H]1C(=O)N([C@@H](C)c3ccccc3)C(=O)[C@H]12 8035885 FKTMMRPUBKKEBV-NARMOHKZSA-N 428.529 2.529 30 1 IFEF CC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(C(=O)c3ccco3)CC2)C1=O 12450006 JZGGZWAGXPBHLN-XMMPIXPASA-N 437.471 2.828 30 1 IFEF CC1(C)S[C@@H]2[C@H](/N=C(\O)[C@H](/N=C\c3ccco3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O 30691003 BWENFVHXWNVVGN-DXRJIZAMSA-N 443.481 2.617 30 1 IFEF in-man N#CCNC(=O)[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCc1ccccc1 82065713 SXPSLYDHOHZUQJ-GFCCVEGCSA-N 427.329 2.859 30 1 IFEF CS(=O)(=O)N1CCc2c(ccc(-c3nc4cc(C#N)cc(Br)c4[nH]3)c2N)C1 586955636 QNOSWVXCINXAAN-UHFFFAOYSA-N 446.330 2.764 30 1 IFEF CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2CNC1=C(Cl)C(=O)c2ccccc2C1=O 1857764854 VMHMEQRGYPYLLY-OHNCIUIWSA-N 449.887 2.502 30 1 IFEF C=C(C)C(=O)OCC1=C([C@H](C)CCCOC(C)=O)[C@H](OC(C)=O)[C@H]2C(=C)C(=O)O[C@H]2C1 2356451893 VPJMROMQABPDGC-MNSWYVGCSA-N 434.485 2.815 30 1 IFEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@H](OC)CC(=O)[C@](C)(OC(C)=O)C[C@@H](OC(=O)C(C)=CC)[C@@H]12 2356491625 LUCNCJMEFWUKSZ-RFYFCGGOSA-N 436.501 2.688 30 1 IFEF NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2[C@H]1SC(=Nc1ccc(Cl)cc1)N2Cc1cccs1 2356858981 TXQHAWJPPKTXEJ-XAJHFOFHSA-N 437.974 2.602 30 1 IFEF CC[C@@H](CC1=CC2=CC(=O)[C@@](C)(O)[C@@H](OC(=O)c3c(C)cc(O)cc3O)[C@@H]2CO1)OC 1857565127 SXPPORPJSMJHSW-HPRJPVNHSA-N 432.469 2.537 30 1 IFEF COCCOc1ccc(-n2ccc3c[nH]c(=N)nc32)cc1C#C[C@](C)(O)c1nccs1 1857570467 ORDBLPJBUGAXCV-QFIPXVFZSA-N 435.509 2.574 30 1 IFEF C[C@@H](C(=O)O)N(Cc1ccccc1[N+](=O)[O-])/C(O)=N/S(=O)(=O)c1ccc(Cl)cc1 13863181 HXEMIYGPQJHYER-NSHDSACASA-N 441.849 2.826 30 1 IFEF CC(C)([C@@]1(CC#N)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21)S(C)(=O)=O 963191396 HQAVFNGEPDXWKA-BZNIZROVSA-N 438.855 2.890 30 1 IFEF Cc1cc(N2CCOc3ncnc(N)c3C2=O)cc(Cl)c1C#CC(C)(C)CC(=O)O 1857752572 KKDJNFOWKIBYEK-UHFFFAOYSA-N 428.876 2.912 30 1 IFEF C=CCC1=C[C@@]2(OC)C(=O)C(OC)(OC)[C@H]1[C@@H]1[C@](C)(OC)C(=O)C(OC)=C[C@]12CC=C 2356626860 MPZBFNQTZWLGIV-SRCVIQECSA-N 432.513 2.773 30 1 IFEF O=C(NO)[C@H]1C[C@H](N2CCCCC2)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1 13835744 KJBQTISDZZFFDE-LAUBAEHRSA-N 445.541 2.602 30 1 IFEF C=C1C(=O)[C@@]23[C@@H]([C@H](OC(C)=O)C[C@H]1[C@H]2OC(C)=O)[C@@]12CCC[C@@](C)(COC1)[C@H]2C[C@H]3OC 504739905 OTAAGBPKAGIQGL-RXVDNTCYSA-N 446.540 2.853 30 1 IFEF biogenic CC(C)c1nc2ccccn2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1 29127201 MMRITKOLOPLQTB-RBUKOAKNSA-N 436.512 2.689 30 1 IFEF O=C(N[C@@H]1CCC[C@@H]1C(=O)NO)c1ccc(Cn2c(C(F)(F)F)nc3ccccc32)nc1 72127875 AHNMTSUUYUMNIJ-LSDHHAIUSA-N 447.417 2.902 30 1 IFEF C/C(=N\OCC(=O)O)c1ccc2nnc([C@@H](C)c3c(F)cc4ncccc4c3F)n2n1 96170375 DAUMKQSIGKVWOT-IUZDAEOOSA-N 426.383 2.928 30 1 IFEF N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4=O)cc3)n2)cc1 1857569676 GCOZTZVZABCZPR-UHFFFAOYSA-N 428.452 2.504 30 1 IFEF C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1[C@H](C(=O)O)CC[C@@H]1c1ccccc1 13756700 NCZWZXBHVMINHY-LDTOTXGLSA-N 426.538 2.849 30 1 IFEF CCSCCN(Cc1ccoc1)C(=O)c1cc(C)cc(OCCCON=C(N)N)c1 27201141 CJIJRVWYBKLSFM-UHFFFAOYSA-N 434.562 2.957 30 1 IFEF C[C@@]12O[C@](C)(C[C@@H]1O)c1c2c(O)n(-c2ccc(C#N)c(I)c2)c1O 169727134 YLWBAIINNOCRMM-YMRXKLBXSA-N 438.221 2.590 30 1 IFEF CCOC(=O)c1nn(C(=O)c2cc(Br)cc([N+](=O)[O-])c2)c(OCC)c1C#N 587876999 XKMYPPTVCNNTMR-UHFFFAOYSA-N 437.206 2.689 30 1 IFEF CC(=O)O[C@@H]1C=C2C[C@@](C)(C=CC2=O)C(=O)[C@@H](O)C2=C(C)[C@H](OC(C)=O)C[C@@H]1C2(C)C 2356494560 HUMGGKRTITVYNP-LTGFXUEJSA-N 430.497 2.618 30 1 IFEF Nc1ccc2c(c1)CN(S(=O)(=O)c1ccc(Oc3ccccc3)cc1)[C@@H](C(=O)NO)C2 13472386 FOFYYRYASCXCTI-OAQYLSRUSA-N 439.493 2.682 30 1 IFEF Cn1nc(-c2cccc(Cl)c2Cl)cc1C1CCN(C(=O)NCCN=C(N)N)CC1 28132323 CLKQBBZAIBQDPZ-UHFFFAOYSA-N 438.363 2.556 30 1 IFEF N#Cc1ccc(NC(=O)C[C@H]2CCc3cc(Br)cc4[nH]c(=O)c(=O)n2c34)cc1 29328975 KJJRWSMQTPLEDC-OAHLLOKOSA-N 439.269 2.840 30 1 IFEF CO[C@@H]1[C@@H](C)C[C@@]2(Cc3ccc(C#N)cc3[C@]23NC(=N)N(C[C@H]2CCCO2)C3=O)C[C@H]1C 473198059 RRWJBJFMOGIAEN-NAWXBYTRSA-N 436.556 2.923 30 1 IFEF C=C1[C@@]2(C)C[C@@]34C5=CC(=O)OC(C)(C)C5=CC[C@]3(C)[C@@]13C(=O)O[C@@H](C)[C@]31O[C@@]4(C)O[C@]21O 2356719311 UMKYYFZKSYATGO-BLOIFFDPSA-N 440.492 2.687 30 1 IFEF CS(=O)(=O)c1cccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)s2)c1 169708985 IMBTWQZGEZDVOU-QOIOWGMHSA-N 429.567 2.510 30 1 IFEF C=CCNC(=O)N[C@H]1[C@@H](C(=O)OCC[Si](C)(C)C)[C@@H]2CC(=O)[C@@H]1c1cc(O)ccc12 195134111 IXUZLHJYTICRRL-BTHPGYMESA-N 430.577 2.897 30 1 IFEF Cn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc(Br)c1=O 587890933 GSEDPYBFFMNFEP-UHFFFAOYSA-N 429.101 2.560 30 1 IFEF C=C1C(=O)O[C@@H]2[C@@H]3C(C)=C(Cl)C(=O)C3=C(C)C[C@H](OC(=O)C(=CC)COC(C)=O)[C@@H]12 2356546696 QEJGDCYPSZBZMO-MCNSXXNHSA-N 434.872 2.937 30 1 IFEF CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCO3)[C@H]1c1ccccn1 104014108 SXDOGFKZECVMRH-JBCNATCCSA-N 437.496 2.964 30 3 IFEF CC(C)C(=O)N1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12 58506233 HXVBPMLYSDSRJY-LPTDTENNSA-N 449.429 2.728 30 1 IFEF N#Cc1nc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2nc1C#N 586962739 YRWVPEFZIBQHKJ-XWIAVFTESA-N 433.497 2.791 30 1 IFEF C[C@@]1(C(=O)NS(=O)(=O)c2cccc(C#N)c2)CCN1C(=O)c1cccc2ccccc12 61903138 CSXLGYBDOBPKMY-QHCPKHFHSA-N 433.489 2.821 30 3 IFEF CN(CCO)c1ccc(-c2csc(NC(=O)CCCCCCC(=O)NO)n2)cc1N 66260209 ZEWWAMKZGPYNMI-UHFFFAOYSA-N 435.550 2.605 30 1 IFEF N#Cc1nc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2nc1C#N 587107559 BTQXQJRHALTHTR-CYBMUJFWSA-N 447.402 2.641 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@@H](CO)N2CCNCC2)cc1 587885347 ZKZPLKWXLGSNEK-JOCHJYFZSA-N 446.378 2.642 30 1 IFEF CC(=O)N1CCN(c2ncc(C(=O)N[C@@H]3CCCC[C@@H]3C)c(-c3ccc(C#N)cc3)n2)CC1 82159989 ICFLHHWAOSXKST-HTAPYJJXSA-N 446.555 2.992 30 1 IFEF NS(=O)(=O)c1ccc2nc(-n3cc(/C=N/O)c(-c4ccc([N+](=O)[O-])cc4)n3)sc2c1 299835637 MEZPBTZDUZEKKK-UFWORHAWSA-N 444.454 2.513 30 1 IFEF CN1CCN(c2nc(CO[C@@H](c3ccc(C#N)cc3)c3cncn3C)ccc2C#N)CC1 13489594 BZPUIQDRTMTNME-QHCPKHFHSA-N 427.512 2.616 30 1 IFEF CC[C@H](C)C(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@H]43)[C@@H]1C2(C)C 31489955 UTWPUNYNNNYPEZ-QVEVOTPMSA-N 432.557 2.556 30 1 IFEF CN1CCN(CCCn2c(CCc3ccccc3)nc3cc(/C=C/C(=O)NO)ccc32)CC1 38335459 MYQSRLPEWMYXIC-JLHYYAGUSA-N 447.583 2.978 30 1 IFEF C=CCNC(=O)N[C@@H]1CCN2C(=O)c3cc(-c4ccc(OC)cc4)ccc3NC(=O)[C@@H]2C1 2356867361 WQYARXVDYZBWSB-UTKZUKDTSA-N 434.496 2.773 30 1 IFEF Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@H](c2ccccc2)N2CCCC2=O)CC1 13833306 DJFOZVOJJFSISR-PKTZIBPZSA-N 431.540 2.853 30 1 IFEF C#CC(=O)N(c1ccc(-n2cnnn2)c(C)c1)[C@@H](C(=O)NC1CCCC1)c1ccccc1 1376646 KIJWMNGYJJJHAB-HSZRJFAPSA-N 428.496 2.737 30 1 IFEF C[C@H](C(=O)NO)N(Cc1ccccc1Cl)C(=O)NS(=O)(=O)c1ccc(Cl)cc1 10450235 XRNMSPJOJNFXEB-LLVKDONJSA-N 446.312 2.788 30 1 IFEF N#CCNC(=O)C1(NC(=O)N2CCN(c3ccc(-c4cccnc4)cc3)CC2)CCCCC1 82064285 QXUNMBMDUFYTHC-UHFFFAOYSA-N 446.555 2.923 30 1 IFEF CCCCO[C@H]1C[C@H](C(=O)NCCC#N)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 82199207 SMPFETICUHZVEI-VQTJNVASSA-N 445.560 2.843 30 1 IFEF NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2[C@H]1SC(=Nc1ccc(Cl)cc1)N2Cc1ccccc1 2356459354 JFGCKJWZZIZXFI-BCYZHJNNSA-N 431.945 2.541 30 1 IFEF COC1=CC(=O)[C@]2(C=C1OC)OC[C@@H]1Oc3c4c(cc(O)c3C(=O)[C@@H]12)OC(C)(C)C=C4 2356560441 ZBTGBOZTIJWBIP-QUZZAMIASA-N 426.421 2.549 30 1 IFEF CCO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@]1(C)CN 64373119 ZIZOWESAVARYKT-PPEIKGMUSA-N 448.470 2.880 30 1 IFEF C=C(O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O)[C@@H]1OC)[C@@H](/C=C\C=C\C=C/C(=O)CC)OC(=O)CC 238787595 DEDMDFCQZZPYIF-SPFYMCNTSA-N 438.517 2.622 30 1 IFEF C=CC(C)(C)[C@@]12Nc3cc4c(cc3[C@]1(O)C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12)C=CC(C)(C)O4 1857549524 WEXJWWWGKFNWHW-CBJYTOFKSA-N 449.551 2.998 30 1 IFEF COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)NCCC#N)c1 4500169 AGEGLCBTXYZGPI-FPOVZHCZSA-N 437.496 2.534 30 1 IFEF COc1ccc([C@H](C)[C@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1OC 13735733 QWQQFQAYTHDNGP-KKXDTOCCSA-N 433.526 2.871 30 1 IFEF C=CCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccccc3OCC)cc2c1=O 20765308 IVIJZILSKWHMIO-UHFFFAOYSA-N 441.509 2.668 30 1 IFEF in-vitro N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCOCCN4CCOCC4)cc2-3)cn1 28951621 BJJMRIXZKWADIS-UHFFFAOYSA-N 431.496 2.642 30 1 IFEF C#CCN(Cc1ccc2ncn(C)c(=O)c2c1)c1ccc(C(=O)NCc2cccnc2)cc1 72108609 SHWLQJPHVYVDRQ-UHFFFAOYSA-N 437.503 2.898 30 1 IFEF CC[C@H](C(=O)N1CC(C#N)C1)n1c(=O)c2cc(OC)c(OC)cc2c2c[nH]c3nccc-3c21 1857654501 ZDNBWZRRFSXDFS-GOSISDBHSA-N 445.479 2.933 30 1 IFEF Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccsc2)cc1 1857750232 WLUFSTGYINZTIL-ZBJSNUHESA-N 449.579 2.994 30 1 IFEF C=CCN[C]1NC2=C(C[C@]3(C)CC[C@H]([C@H](C)C(=O)N4CCN(C)CC4)[C@H](O)[C@@H]3[C@H]2C)S1 2356820256 ALHBJJBVRQKMNF-RJDWYIMASA-N 447.669 2.600 30 1 IFEF Cc1ccc(C(=O)N2CCC(F)(c3ccc(C#N)cn3)CC2)cc1NC(=O)NC1COC1 98185398 PKRBLPQWPRHOQW-UHFFFAOYSA-N 437.475 2.883 30 1 IFEF C[C@@]12O[C@](C)(C[C@H]1O)c1c2c(O)n(-c2ccc(C#N)c(I)c2)c1O 169727130 YLWBAIINNOCRMM-SSKCKEOISA-N 438.221 2.590 30 1 IFEF CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](OC(C)=O)C[C@@]21C 255220565 IZCYHZAQYDURFA-GZBGOLDCSA-N 446.540 2.923 30 1 IFEF O=C(NO)[C@H](CCn1c(=O)[nH]c2ccccc2c1=O)COc1ccc(-c2ccccc2)cc1 26750780 XYVVUCAHUUIYFV-LJQANCHMSA-N 445.475 2.948 30 1 IFEF N#C[C@@]1(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cc2)[C@H]2CNC[C@H]21 101717052 UBBAEDVDFQIANB-IKQBDLNTSA-N 444.470 2.720 30 1 IFEF CC(=O)O[C@H]1C=CC(C)(C)[C@@H]2[C@H](OC(C)=O)C[C@]34O[C@@H]3C3=C(C)C(=O)O[C@@H]3C[C@@H]4[C@]12C 2356340497 QKWMNWXAGPGUDJ-VVTYKYRMSA-N 430.497 2.871 30 1 IFEF C=C1[C@H]([C@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)CC[C@]2(C)[C@H](C(C)=O)OC(=O)[C@H]3O[C@]132 2356469499 QFTAQYGIFPKYDK-DDOXAWIHSA-N 444.524 2.962 30 1 IFEF CC(=CC(=O)C[C@H](CCCC1=CC(=O)OC1)COC(=O)C=Cc1ccc(O)c(O)c1)CO 2356873462 ZEXYUHSKZCBVFE-SFHVURJKSA-N 444.480 2.822 30 1 IFEF C=CC[C@@]12C=C(OC)[C@H](OC(C)=O)[C@@](OC)([C@H](c3cc(OC)c4c(c3)OCO4)[C@@H]1C)[C@@H]2O 2356390455 CKBXQLRPZPCJNK-GPNGIREESA-N 446.496 2.941 30 1 IFEF C=C(O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O)[C@H]1OC)[C@@H](C=CC=CC=CC(=O)CC)OC(=O)CC 2356627994 DEDMDFCQZZPYIF-UGJUYJBBSA-N 438.517 2.622 30 1 IFEF O=C(c1ccccc1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1 95795609 HLUMIGPJDFVQJK-KLJDGLGGSA-N 436.511 2.898 30 1 IFEF CCc1ncnc(-c2ccc(C(=O)N3CCC[C@@H]3CO)c(F)c2)c1C#Cc1ccc(N)nc1 167341816 RZQXEODCOXPKMO-GOSISDBHSA-N 445.498 2.819 30 1 IFEF C=C(C(=O)O)[C@]1(O)C[C@]2(C)C(=CC1=O)C=C[C@H](OC(=O)C=CC=C[C@@H](CC)CO)[C@H]2C 2356387875 KHPKOLUDHGTNRD-SIEPHJBASA-N 430.497 2.512 30 1 IFEF C=C[C@@]1(C)CC(=O)[C@@]23OC(=O)O[C@H]4CCC(C)(C)[C@H]([C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1)[C@]43C 27554851 BYJALTOVRIVOOH-HVNRUFHFSA-N 436.501 2.702 30 1 IFEF Cc1cc(COc2ccc(C[C@H]3[C@@H](C(=O)NO)CCS3(=O)=O)cc2)c2ccccc2n1 28570433 BZIUKEPVFXHVPZ-UNMCSNQZSA-N 440.521 2.973 30 1 IFEF CCC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95715958 WGTDVTZBAFFSMW-YDHSSHFGSA-N 449.551 2.570 30 1 IFEF C=C([C@H](CC=C(C)C)OC(=O)C(C)=CC)[C@@H]1[C@H](OC(C)=O)C(=O)[C@]2(C)O[C@@H]2[C@H]1OC(C)=O 2356647031 ZCWNIRCWJUACBO-YTKFKFDFSA-N 448.512 2.997 30 1 IFEF Cc1nc(NC(=O)[C@@H]2CCCN2C(=O)N(CCC2CCCC2)CC(=O)NO)sc1C 3817699 HGXUPTIMVLDLHL-INIZCTEOSA-N 437.566 2.671 30 1 IFEF C[C@@H](O)C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)c4cccc(F)c4)C[C@@H]23)cc1 95875168 IZBXPEVARCFFTA-DUPGQGGVSA-N 436.527 2.623 30 1 IFEF C=C1C(=O)O[C@@H]2[C@@H]1C[C@H]1O[C@]1(COC(C)=O)CC/C=C(/C)[C@@H](O)C/C=C(\C)[C@H]2OC(C)=O 169299098 VSTYNZDFMUKSDB-SVQPOGIZSA-N 448.512 2.544 30 1 IFEF Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccc(Cl)nc3[nH]2)cc1 586958602 KBMLRVJAMPBNJN-UHFFFAOYSA-N 425.894 2.858 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(C(=O)O)[nH]n(-c2ccccc2)c1=O 587891094 NHXSWIGWFXZVPC-UHFFFAOYSA-N 444.274 2.881 30 1 IFEF N#CC1(c2ccc(OC(F)(F)F)cc2)CCN(c2ccc(-c3nc(CO)no3)nn2)CC1 1772578411 MQQWXOHKWONINM-UHFFFAOYSA-N 446.389 2.979 30 1 IFEF C=C(CCC(=O)OC)[C@@H](O)Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2 2356445031 RZYFKQQLSKFQSO-LPHOPBHVSA-N 428.437 2.923 30 1 IFEF O=C(N[C@H]1Cc2ccccc2[C@H]2CCC[C@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1 26482383 RIWRWPXUDHZKIO-BQJUDKOJSA-N 438.549 2.775 30 1 IFEF CCO[P@](=O)(c1ccc(OC)cc1)N1C[C@@H]2Nc3ccccc3[C@@H]2C[C@@H]1C(=O)NO 28472434 AVBJISHPTVGUMF-UDMRFTGWSA-N 431.429 2.708 30 1 IFEF C#CCn1cc(C(=O)N[C@@H](C(=O)NC2CCCC2)c2ccccc2)c(=O)c2cccnc21 43022501 FOOYBCKQXGXPOI-OAQYLSRUSA-N 428.492 2.560 30 1 IFEF Cn1c(SCCCN2C[C@@H]3CCN(c4cccc(C#N)c4)[C@@H]3C2)nnc1-c1cnccn1 653725003 HJWWNWMERDPVMY-GHTZIAJQSA-N 446.584 2.837 30 1 IFEF Cc1csc(NC(=O)[C@@H]2CC3(CC3)CN2C(=O)[C@@H](CC(=O)NO)CC2CCCC2)n1 1911572623 AYAOHBVAONUTDA-CVEARBPZSA-N 434.562 2.863 30 1 IFEF CCCCCCCC(=O)OC[C@@H](O)Cn1cc(CN2CCN(c3ccccc3)CC2)nn1 73198142 URWKZRLHWQNRCI-QHCPKHFHSA-N 443.592 2.865 30 1 IFEF COc1cccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCN(C)CC2)c1 95581140 XKQPTZKSRRLZCL-HXUWFJFHSA-N 444.539 2.704 30 1 IFEF OC[C@@H]1[C@H](c2ccc(C#CC3(O)CCCC3)cc2)[C@@H]2CN(Cc3cncnc3)CCCCN12 95877319 XBLMBZLFERXHHT-JIMJEQGWSA-N 446.595 2.558 30 1 IFEF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N(C)CCC#N)c3F)C2)cc1 261162840 RFAZZFMYVFQJTM-HNAYVOBHSA-N 426.496 2.820 30 1 IFEF C=C1[C@@]2(C)C[C@@]34C5=CC(=O)OC(C)(C)C5=CC[C@@]3(C)[C@@]13C(=O)O[C@H](C)[C@]31O[C@@]4(C)O[C@]21O 2356719313 UMKYYFZKSYATGO-LKXSACQESA-N 440.492 2.687 30 1 IFEF C=CCN[C]1NC2=C(C[C@]3(C)CC[C@H]([C@H](C)C(=O)N4CCN(C)CC4)[C@H](O)[C@@H]3[C@@H]2C)S1 2356820258 ALHBJJBVRQKMNF-XKHYVITISA-N 447.669 2.600 30 1 IFEF CC#CCn1c(N2CCC[C@@H](N)C2)nc2ccn(Cc3ccc4ccc(F)cc4n3)c2c1=O 95601825 ZWUFOBUIJVFUOB-LJQANCHMSA-N 444.514 2.884 30 1 IFEF O=C(c1ccncc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2C1 95664966 ZDXFPYIYOSJHPH-BFLUCZKCSA-N 443.547 2.825 30 1 IFEF C[C@]1(/C(=N/c2ccc(C#N)c(C(F)(F)F)c2)NS(C)(=O)=O)CC(C(F)(F)F)=NN1 101090518 IYLMXGBAEKAPFR-CYBMUJFWSA-N 441.357 2.827 30 1 IFEF C=C1[C@]2(C)CC3=C(C)[C@@]4(C=CC(=O)OC4(C)C)CC[C@@]3(C)[C@]13C(=O)O[C@@H](C)[C@]3(O)C(=O)O2 238731681 SMCXRHPIVKSWIP-SKLSBWMJSA-N 442.508 2.919 30 1 IFEF CC(C)(C)OC(=O)N1CC[C@]2(N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)[C@H](C=O)C1 962776048 ZZVTVSRYTYQTFD-NBQZKYEYSA-N 426.435 2.984 30 1 IFEF C=C(C)C(=O)O[C@H]1C[C@@H](C)[C@@]2(OC(C)=O)CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2 2356619706 QWSYWPJZCITSTK-IMLJYELXSA-N 448.468 2.643 30 1 IFEF C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)C(C)=CC[C@H](O)C(C)=CCC[C@@]3(COC(C)=O)O[C@H]3C[C@H]12 2356641615 VSTYNZDFMUKSDB-AISPIZAYSA-N 448.512 2.544 30 1 IFEF COc1cc2c(=O)n(CCN(C)CC#N)c3c4cc5c(cc4ncc3c2cc1OC)OCO5 40939748 ZPOBDSSRIWHWEA-UHFFFAOYSA-N 446.463 2.904 30 1 IFEF CC[C@@H](C)[C@H](NC(=O)Nc1ccccc1OC)C(=O)N(CC(=O)NO)CC1CCCC1 58538277 GVNQOCXHRUBKCP-QRWLVFNGSA-N 434.537 2.756 30 1 IFEF COc1ncc(-c2cnc3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(C#N)cc1 230473696 JFSMZTDNJFICOR-UHFFFAOYSA-N 447.480 2.659 30 1 IFEF COC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)/C(=C(\C)NC[C@H]1CC[C@H]3C[C@H]1C3(C)C)C2=O 299846739 MLWIIQSDVSEGEY-BZCWMGCCSA-N 432.561 2.648 30 1 IFEF O=C(CC1CC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4ccc(F)cc4)cc3)[C@@H]2C1 95798113 XPRXVHRXPFAXOR-ZEVJAHDQSA-N 432.495 2.523 30 1 IFEF CCCC(=O)C1=C(O)[C@](C)(O)C(O)=C(CC2=C(O)C(C)(C)C(O)=C(C(C)=O)C2=O)C1=O 1772634517 GSIDTQCHBXYSTQ-JOCHJYFZSA-N 434.441 2.526 30 1 IFEF O=C[C@H](CC(=O)O)NS(=O)(=O)c1ccccc1OCCc1cccc2ccccc12 3976375 YJYZLDCHNPNDFU-SFHVURJKSA-N 427.478 2.782 30 1 IFEF Cc1cc(COc2ccc(N3[C@@H](C(=O)NO)CCCS3(=O)=O)cc2)c2ccccc2n1 28570888 XVLVIDNHSWHJBN-OAQYLSRUSA-N 441.509 2.926 30 1 IFEF Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(C#N)cn2)C3)ccc2c1COC2=O 473134072 BNUMSXVKMRFWBM-QFIPXVFZSA-N 432.524 2.958 30 1 IFEF CO[C@]12Oc3cc(O)c(C)c([C@H](C)[C@H](C)O)c3C=C1C(=O)C(C)=C1[C@H](C)[C@H](C)O[C@]12O 2356417751 LGUTZFLPGGSLQR-HPLIOSJOSA-N 430.497 2.946 30 1 IFEF C=C(C)[C@@H]1CC=C(C(=O)OC)CC(=O)C[C@@](C)(O)C=C2C=C(C(=O)OC)[C@@](OC)(C1)O2 2356588243 MRNBCVZNASEYRL-ZGNKEGEESA-N 434.485 2.528 30 1 IFEF C=C(C)C(=O)O[C@@H]1CC(C)=C[C@@H](OC(C)=O)CC(C)=C[C@H]2OC(=O)C(COC(C)=O)=C21 2356659395 AFMOMFJUJHAVCE-MISYRCLQSA-N 432.469 2.878 30 1 IFEF C=C1[C@H]2C[C@@H]3OC(C)(C)O[C@@H]4CCC(C)(C)[C@@H]5[C@H](OC(C)=O)[C@@]6(O)OC[C@]54[C@@H]3[C@@]6(C2)[C@@H]1O 2356736079 SQVFTTHBEBEDMR-IYIAOOIDSA-N 448.556 2.537 30 1 IFEF C[C@]12C[C@@]34C=CC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(N)=O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2 96085961 KUDPXYYGDAJFNU-OFBLZTNGSA-N 440.496 2.634 30 1 IFEF in-vitro Cc1cc(S(N)(=O)=O)c(C)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896506 QPYCLIQLJAZBFD-UHFFFAOYSA-N 425.337 2.968 30 1 IFEF C=CC(C)(C)[C@]12Nc3cc4c(cc3[C@]1(O)C[C@H]1C(=O)N3CCC[C@@H]3C(=O)N12)C=CC(C)(C)O4 2356326255 WEXJWWWGKFNWHW-KQFOGTDGSA-N 449.551 2.998 30 1 IFEF COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](N(C)CC#CCO)CC2 20805153 GCPWRAPSDFLJDR-IBGZPJMESA-N 439.508 2.663 30 3 IFEF CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1cccc(Cl)c1)CC(=O)NO)C(C)(C)C 13741999 KVGBDBGJVRTGTB-RDTXWAMCSA-N 441.956 2.678 30 1 IFEF N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc3c(c2)=NC(=O)N=3)c1 209782588 YBALWIQBMIGBJO-UHFFFAOYSA-N 441.472 2.914 30 1 IFEF Cc1n(CC(=O)N2CC[C@@]3(C)c4ccccc4N(C)[C@H]23)cc[n+]1CC(=O)c1ccccc1 653781522 BNMJXHKHPKYGED-FTJBHMTQSA-N 429.544 2.933 30 1 IFEF Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3c(F)cnc(Cl)c3[nH]2)cc1 586957614 CRKWJEOPSTXNIJ-UHFFFAOYSA-N 443.884 2.998 30 1 IFEF C[C@@H]1[C@@H](N)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2S1(=O)=O 587897120 VEANRKSHTXWJHS-MPBGBICISA-N 437.348 2.879 30 1 IFEF C[C@@]1(c2cc3c(o2)C(=O)C(Br)=CC3=O)N[C@H](C(=O)O)Cc2cccc(F)c21 962909323 WVMMPZXNNSLWAV-BUXKBTBVSA-N 434.217 2.939 30 1 IFEF O=C(OCCCS)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1COc2ccccc2O1 13586973 XKEYABKITNPJQY-GHTZIAJQSA-N 440.521 2.898 30 1 IFEF C#CCOc1ccc(CCNC(=O)[C@@H](OCC#C)c2ccc3c(c2)OCCO3)cc1OC 29126554 MITUZLZOJKYYCX-DEOSSOPVSA-N 435.476 2.528 30 1 IFEF Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cc(F)cc(F)c1F)C1=C(N2)c2ccccc2C1=O 43074245 PCOZCWLSFNRLHO-CQSZACIVSA-N 425.366 2.666 30 1 IFEF O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO 95871376 YORUPHVPWNKMQH-AOHZBQACSA-N 433.483 2.790 30 1 IFEF O=C1[C@H]2CC[C@H]3/C(=N\OCc4ccccc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C(=O)N1Cc1ccccc1 102554172 SGYKTXYLIQOTCW-OMBKBZADSA-N 448.519 2.512 30 1 IFEF CCc1ncnc(-c2ccc(C(=O)N3CCC(O)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 148694460 SOPYBDYIFOYRLI-UHFFFAOYSA-N 441.535 2.988 30 1 IFEF C=C1CC[C@@H]2[C@](C)(C[C@H](O)[C@H](OC(=O)C(C)=CC)[C@@]2(C)CO)[C@H]1CCC(=CCO)CO 2356681845 HSXUJQHHXAMJKI-BAWBHIEYSA-N 436.589 2.908 30 1 IFEF CSC=CC(=O)O[C@@H]1C[C@](C)(O)C(=O)CC[C@]2(C)O[C@@H]2[C@@H](OC(C)=O)[C@H]1C(C)C 2356733692 PETOZMLBLGBQEC-OMJYUDPDSA-N 428.547 2.640 30 1 IFEF COC1=C(c2ccc(OC)c(OC)c2)O[C@H]2C(OC)=C(OC)C(OC)=C(OC)[C@@H]2C1=O 2356429626 BZRKQVXROVBXCW-KBXCAEBGSA-N 434.441 2.625 30 1 IFEF NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)c1ccc(-c2ccccc2)cc1 29549345 ZBXHSBNGFNIURJ-VXKWHMMOSA-N 447.560 2.595 30 1 IFEF CCCCN/C(O)=N/S(=O)(=O)c1ccc(-n2nc(-c3ccccc3)ccc2=O)cc1 43010291 FADFJNBFFNOISE-UHFFFAOYSA-N 426.498 2.892 30 1 IFEF CCCCC[C@@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C/CCC/C(O)=N/S(C)(=O)=O 87723048 GKGSVCNACVLAEM-XQFVTEQUSA-N 431.595 2.874 30 1 IFEF O=C(C1CCCC1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CCc4ccccc4)cc3)[C@@H]2C1 95798415 AUZDSIUKMFHTTQ-KLJDGLGGSA-N 442.559 2.969 30 1 IFEF CC1(C)CC=C(c2cc(CCS(N)(=O)=O)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1 103285615 CIFWZFDGZATBPN-UHFFFAOYSA-N 427.530 2.958 30 1 IFEF C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3c(c2)CNC(=O)O3)CCN1c1cc(C#N)ccn1 148772200 ZWOPZPJEVJCLRT-OAHLLOKOSA-N 429.484 2.656 30 1 IFEF C=C1C[C@@H](OC(=O)/C(=C/CO)COC(=O)/C(C)=C/C)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(C)=CC[C@@H]12 238744900 XZUPRNIANOZBMY-GFBIUCNTSA-N 442.508 2.966 30 1 IFEF CN1C(C(=O)/C=C/c2cn(-c3cccc(F)c3)nn2)=C(O)c2ccccc2S1(=O)=O 653779441 FMYWDZDMJGVNCP-MDZDMXLPSA-N 426.429 2.550 30 1 IFEF C=CC(C)(C)[C@]12C[C@H]3C(=O)NC(=Cc4c[nH]cn4)C(=O)N3[C@@]1(C)N(OC)c1ccccc12 2356808501 YWDWMBXBEHKECF-WDJPJFJCSA-N 433.512 2.729 30 1 IFEF Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C#Cc1cc(Cl)ccc1OCC(=O)O 73169633 KXDOOFLQJQLWJT-UHFFFAOYSA-N 449.912 2.533 30 1 IFEF Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccn2)cnn1-c1ccccc1 104014231 TXIHOBZKPINHTP-MOBKVPTQSA-N 445.523 2.949 30 3 IFEF C=CC(C)(C)c1[nH]c2ccc(C[C@H](O)C(C)(C)OC)cc2c1/C=C1\NC(=O)[C@H](C)NC1=O 299858068 GDCFGMRVMYKKLJ-PXKUGPOMSA-N 439.556 2.935 30 1 IFEF C[C@H](F)CNc1cc(-n2ccc3cc(C#N)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O 1772628852 CYZWJXNIOTTZDS-SCLBCKFNSA-N 442.470 2.901 30 1 IFEF Cc1ccc(S(=O)(=O)/N=C(\O)[C@]2(C)CCN2C(=O)COc2ccc(Cl)cc2)nc1 61906704 MKSOFZARGHLRFP-IBGZPJMESA-N 437.905 2.759 30 3 IFEF C=C([C@@H](CC=C(C)C)OC(=O)/C(C)=C\C)[C@H]1[C@H](OC(C)=O)C(=O)[C@@]2(C)O[C@H]2[C@@H]1OC(C)=O 38992262 ZCWNIRCWJUACBO-PQRCGIPNSA-N 448.512 2.997 30 1 IFEF N#Cc1cc(Br)c2[nH]c(CCNS(=O)(=O)c3ccc(Cl)nc3)nc2c1 586942847 QDPJNOFOUGVQNO-UHFFFAOYSA-N 440.710 2.766 30 1 IFEF C#CCN1C=C[C@]2(N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)[C@H](Cc2ccccc2)C1=O 963225273 JMMAQKVWYJWTFD-DBTWGZIYSA-N 437.499 2.877 30 1 IFEF CCn1cc(-c2csc(=N)[nH]2)c(=O)c2cc(F)c(N3CCN(C/C(C)=N/O)CC3)cc21 1857543652 CUGCSJOVMXOJRB-DHRITJCHSA-N 444.536 2.669 30 1 IFEF CCCCCCCCN1CCN(C(=O)Nc2ccc(OS(N)(=O)=O)c(F)c2)CC1 1857601318 ZVQNRDBEBIVPNE-UHFFFAOYSA-N 430.546 2.918 30 1 IFEF Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2ccccc2C(F)(F)F)c1 27313397 RXLDFEBWIZLQDB-HCBMXOAHSA-N 444.435 2.810 30 1 IFEF COc1ccccc1CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCC#N 82197289 KEKQNFYEHTYPJH-PKTZIBPZSA-N 449.551 2.886 30 1 IFEF O=C(C1CCC1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#CC4(O)CCCC4)cc3)[C@H]2C1 95875517 MUNJTUOUULIUGC-UBFVSLLYSA-N 436.596 2.894 30 1 IFEF CCC#CCOc1ccc(CCNC(=O)[C@H](NS(C)(=O)=O)C(CC)CC)cc1OC 103176683 IEINNMQIIGDPBV-OAQYLSRUSA-N 438.590 2.500 30 1 IFEF Cc1nc2ccccc2c(=O)n1-c1ccc(NC(=O)CN/N=C/c2ccc(O)cc2)cc1 103197239 PNPUFMXJXSPNLH-AFUMVMLFSA-N 427.464 2.962 30 1 IFEF CCN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)cc21 221948870 DEWRDGXGDPDGAX-MTQWNXOMSA-N 428.536 2.954 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc2[nH]c(=O)c(=O)[nH]c12 587889162 STXIYUAPKYUTOD-UHFFFAOYSA-N 436.682 2.887 30 1 IFEF COc1ccc(CCCc2c(N)ncnc2C#Cc2ccc(N3CCOCC3)nc2)cc1 21288954 KKPQBEKFNNXUPR-UHFFFAOYSA-N 429.524 2.874 30 1 IFEF CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 253635242 DATLJSMQIOXVSH-UFBLNJRQSA-N 436.520 2.546 30 1 IFEF CS(=O)(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C(=O)O 587896684 SXEZUGQGYBEFHN-UHFFFAOYSA-N 440.304 2.806 30 1 IFEF CC(C)([C@]1(CC#N)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21)S(C)(=O)=O 963191397 HQAVFNGEPDXWKA-MEDUHNTESA-N 438.855 2.890 30 1 IFEF C[C@@H]1Cc2c(c(O)cc3c2[C@H](O)[C@H]2[C@](C)(O3)[C@H](O)C[C@H]3C(C)(C)C(=O)C=C[C@@]23C)C(=O)O1 2356808549 YXQWJUBIVWMQKE-TZKIQCMHSA-N 442.508 2.847 30 1 IFEF C=C(C)[C@H]1C/C=C(/C(=O)OC)CC(=O)C[C@@](C)(O)/C=C2/C=C(C(=O)OC)[C@@](OC)(C1)O2 15158834 MRNBCVZNASEYRL-JEMINLPESA-N 434.485 2.528 30 1 IFEF CC(C)C[C@H](C=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1 27625799 ZHZIDTPZZAWMBN-DFQSSKMNSA-N 433.549 2.562 30 1 IFEF CC[C@H]1C[C@@]2(CC[C@@H]1OC)Cc1ccc(C#N)cc1[C@]21N=C(N)N(C[C@H]2CCCO2)C1=O 143443718 YXYULMWUAULFQM-WSXGSKLPSA-N 436.556 2.857 30 1 IFEF COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@@]21N[C@H](N)N(Cc2ncco2)C1=O 1772576140 POBQRQXGRWMUBH-KKCFVMBUSA-N 446.551 2.637 30 1 IFEF C=CCNC(=O)N[C@@H]1C[C@@H]2C(=O)Nc3ccc(C=Cc4ccc(O)cc4)cc3C(=O)N2C1 2356865512 WCAUXLLTNFNNQK-DYESRHJHSA-N 432.480 2.583 30 1 IFEF N#Cc1cccc(CN2CCN3C(C(=O)N[C@H]4CCc5ccccc54)=COC3=NC2=O)c1 205227065 YKHIQHGECNEDNY-FQEVSTJZSA-N 427.464 2.827 30 3 IFEF CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CN(Cc2ccccc2C#N)CCO1 27711536 UIXDAGYLDZNAHG-QGZVFWFLSA-N 428.920 2.823 30 1 IFEF C#CCOC(=O)C[C@@H]1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3ccc(NC)cc3)cc21 95562059 RGJHLJKGRZXMGQ-FQEVSTJZSA-N 430.460 2.785 30 1 IFEF CCS(=O)(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cccc(C#N)c4)cc3)[C@@H]2C1 95874032 NRNIUUYALMVCJX-VXNXHJTFSA-N 439.581 2.799 30 1 IFEF CN(C)C(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cc1 219309939 KMGXMFJKQCFWPN-KGSLCBSSSA-N 434.515 2.886 30 1 IFEF C#CCN1C=C[C@]2(N[C@H](C(=O)O)Cc3c2cnc2ccccc32)[C@@H](Cc2ccccc2)C1=O 963225276 JMMAQKVWYJWTFD-DDZLNHKNSA-N 437.499 2.877 30 1 IFEF COc1ccc(C=C2Oc3cc(OCC(=O)N4CCC[C@@H]4CO)ccc3C2=O)c(OC)c1 2356711793 ZSIWRRRKOWLNIC-MRXNPFEDSA-N 439.464 2.682 30 1 IFEF O=C(C1CCC1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#Cc3cccc(F)c3)cc1)[C@@H]2CO 95599572 PNTOBEGYTHNSOZ-CUYJMHBOSA-N 432.495 2.523 30 1 IFEF O=C(NO)[C@@H]1C[C@@H](Oc2ccc(Cl)cc2)CN1S(=O)(=O)c1ccc(Cl)cc1 66166409 WCAWLFZGKDGOEI-ZBFHGGJFSA-N 431.297 2.709 30 1 IFEF in-vitro C=CCC=CCc1csc(C(C)(C)[C@@H](O)CC=C[C@](O)(CO)CCNC(=O)OC)n1 2356524963 RLXUGGXKLZEBBM-PGRDOPGGSA-N 438.590 2.872 30 1 IFEF C=CC(C)(C)c1[nH]c2ccc(C[C@H](O)C(C)(C)OC)cc2c1C[C@H]1NC(=O)[C@@H](C)NC1=O 2356790304 FKTMIKDIGGZXRC-XMCHAPAWSA-N 441.572 2.506 30 1 IFEF CC(=O)O[C@@H]1C#C/C=C\C#CC[C@H]2C(=O)N(C(=O)NCCc3ccc4ccccc4c3)[C@H]12 29063325 FFEYYLXXWODNDS-KKPWMFGWSA-N 426.472 2.817 30 1 IFEF COCCCNc1ncc(C(=O)N(CCC#N)CCC#N)c(-c2ccc([N+](=O)[O-])cc2)n1 82216883 NINICJCIQBELFL-UHFFFAOYSA-N 437.460 2.770 30 1 IFEF C[C@@H](O)C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)c4cccc(F)c4)C[C@H]23)cc1 95875171 IZBXPEVARCFFTA-BEDYVLDCSA-N 436.527 2.623 30 1 IFEF C[C@]12CC[C@@H]3[C@H](CC[C@@]45C[C@@H]6C[C@@H](O[C@@H](O6)O4)[C@]35C=O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1 255221510 JOXNMSMDEQEGKG-ZLTLVLKLSA-N 442.508 2.890 30 1 IFEF CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C[C@@]1(C)CN 28259367 BNUQHKAIAIJSHX-LSCMLXDISA-N 436.871 2.615 30 1 IFEF N#C[C@@H]1CCN(Cc2cncs2)C[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1 220697639 KABMGFCTILXIAE-SCLBCKFNSA-N 425.493 2.908 30 1 IFEF CN1C(C(=O)/C=C/c2cn(-c3ccc(F)cc3)nn2)=C(O)c2ccccc2S1(=O)=O 653757803 DIXCKOBAQUGBFO-DHZHZOJOSA-N 426.429 2.550 30 1 IFEF CC1(C)C(=O)C=C[C@@]2(C)C1=C(O)C(=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=C[C@H](O)OC3=O)C[C@@H]3O[C@]312 2356764963 CPMCNKDHOFJOKA-UJODKDTESA-N 440.492 2.544 30 1 IFEF COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cccc2C(=O)NO)cc1 602968 AINJYWXKBKRQSX-UHFFFAOYSA-N 427.482 2.913 30 1 IFEF in-vivo CCO[P@@](=O)(c1ccc(OC)cc1)N1C[C@@H]2Nc3ccccc3[C@@H]2C[C@@H]1C(=O)NO 28472438 AVBJISHPTVGUMF-OWWZWMSMSA-N 431.429 2.708 30 1 IFEF O=C(c1ccncc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCC4CCCC4)cc3)[C@H]2C1 95664749 ZDXFPYIYOSJHPH-DGWZTRNLSA-N 443.547 2.825 30 1 IFEF O=C(c1cccnc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CCC3CCCC3)cc1)[C@@H]2CO 95871366 LGHGVWYOLQGVPK-RMTZWNOUSA-N 443.547 2.825 30 1 IFEF Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(C#N)nc2)C3)ccc2c1COC2=O 1772658041 OPVMKKLHMBTPCD-QHCPKHFHSA-N 432.524 2.958 30 1 IFEF CC1=C2C[C@H]3O[C@@]3(C)[C@@H]2[C@H]2OC(=O)[C@@H](CNCc3cn(-c4cccc(C#N)c4)nn3)[C@@H]2CC1 103259268 MZYDYWHAGGCMMX-AGPOQUPFSA-N 445.523 2.674 30 1 IFEF CCOC(=O)C1=C(C)N=C(SCC(=O)OC)[C@@H](C#N)[C@@H]1c1ccc(C(=O)OC)cc1 169693218 SEDCWRWYWFETAJ-YJBOKZPZSA-N 430.482 2.852 30 1 IFEF N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)c2cccnc2)CC1 220951165 VABVBBOIXKMIQH-UHFFFAOYSA-N 429.484 2.666 30 1 IFEF CC(CCN1CCCCc2nc(C)c(C)cc21)=NO[C@H](C)c1cn([C@@H]2COC[C@H]2O)nn1 299813908 KQXSFYAQHUEZEC-SXSPYAJSSA-N 442.564 2.909 30 1 IFEF C[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12 27435372 UNLVZLHANKRKSG-QFBILLFUSA-N 449.532 2.914 30 1 IFEF N#CCNC(=O)[C@H](Cc1cccc(Br)c1)CS(=O)(=O)Cc1ccccc1 38399275 HJWFIOCNMMGSAA-QGZVFWFLSA-N 435.343 2.863 30 1 IFEF Cc1c(C(=O)N2CCC(C#N)(c3ccccc3)CC2)cnn1-c1nc(O)c2c(n1)CCC2 1857614456 VDOHXQLTTWURAD-UHFFFAOYSA-N 428.496 2.863 30 1 IFEF C=C([C@@H]1[C@H](OC(C)=O)C(=O)[C@@]2(C)O[C@H]2[C@@H]1OC(C)=O)[C@@H](CC=C(C)C)OC(=O)/C(C)=C\C 38992264 ZCWNIRCWJUACBO-WGCCBWDISA-N 448.512 2.997 30 1 IFEF C#CCOC(=O)C[C@H]1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3ccc(NC)cc3)cc21 95562060 RGJHLJKGRZXMGQ-HXUWFJFHSA-N 430.460 2.785 30 1 IFEF O=C(C1CCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@H]2C1 95797552 PNTOBEGYTHNSOZ-OYRHQHFDSA-N 432.495 2.523 30 1 IFEF CNc1ncnc2ccc(C#CCNC(=O)c3cccn(Cc4ccsc4)c3=O)cc12 96176283 PHXUVOFTTZZZGX-UHFFFAOYSA-N 429.505 2.725 30 1 IFEF Cc1cc(S(N)(=O)=O)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587894760 YUIHDFZDTSPWML-UHFFFAOYSA-N 429.300 2.799 30 1 IFEF CN(CCc1ccccn1)C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Nc1cccc(C#N)c1 2356848385 PEJDJCYROZPIEF-IMSXRSKXSA-N 432.572 2.960 30 1 IFEF N[C@@H](CNC(=O)[C@H](CS)NC(=O)c1ccc(Cl)cc1Cl)Cc1ccccc1 40953755 ZYZSOJHQXNSILJ-PBHICJAKSA-N 426.369 2.708 30 1 IFEF CN1C(=O)Cc2ccc(-c3csc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c3F)cc21 169708968 XFADBMAHLDAHBC-CPBBTPEFSA-N 438.528 2.764 30 1 IFEF COCCCN1C=CC(=O)[C@]2(N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)[C@@H]1C 963171700 BXCWLIMODGKGEI-UTLVKMTRSA-N 446.853 2.976 30 1 IFEF CNCNc1cc(CCC(C)=CC[C@]23O[C@@]2(C(=O)OC)C(=O)c2ccccc2C3=O)ccn1 2356294397 UFMYCMKMLHCDRK-JWQCQUIFSA-N 449.507 2.699 30 1 IFEF COc1ccccc1NC(=O)N[C@@H](C(=O)N(CC(=O)NO)CC1CCCC1)C(C)(C)C 66101614 SGGVRJBZDBEGBH-IBGZPJMESA-N 434.537 2.756 30 1 IFEF C[C@H]1C[C@]2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(CCc2ccncc2)C3=O)C[C@@H](C)[C@@H]1O 149638795 XTNFJJJRTDEBMX-WKOBYHNDSA-N 443.551 2.518 30 1 IFEF CCOC(=O)[C@H](C#N)[C@@]1(C(=O)OCC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341374 XDKLAFWUOZCATM-WCAVRKLYSA-N 441.411 2.895 30 1 IFEF N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c(-c3cccnc3)c[nH]c2c1=O 84616623 LQHKCPNJUGVLCH-LJQANCHMSA-N 425.496 2.634 30 1 IFEF CCc1ncnc(-c2ccc(F)c(C(=O)N3CCOCC3)c2)c1C#Cc1ccc(N)nc1 148750240 LKSZUZQUVIPHTA-UHFFFAOYSA-N 431.471 2.695 30 1 IFEF CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@]12CO2 299814569 QKRIPMSYZDZZOI-YPEXMJEGSA-N 430.582 2.606 30 1 IFEF CCO[C@]12C[C@@H]3[C@H](CC[C@@H]4C(C(=O)OC)(C(=O)OC)CCC[C@@]43C=O)[C@@H](C)C1=CC(=O)O2 2356333922 XOBQCHDBHSHTED-PTBABOQOSA-N 448.512 2.586 30 1 IFEF CC1(C)O[C@H]2O[C@H]([C@H](CC(=O)NO)NCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1 103293917 JNKLYRDKBSLRGU-KDQFFHPLSA-N 442.512 2.502 30 1 IFEF CSc1ccc(S(=O)(=O)NCc2nc3cc(Cl)nc(C#N)c3[nH]2)cc1[N+](=O)[O-] 586940576 ALJBYPGCWKXTEY-UHFFFAOYSA-N 438.878 2.592 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(Cc2cc(C(=O)O)no2)c1 587885151 BMOCVBRQIRVHKM-UHFFFAOYSA-N 433.251 2.635 30 1 IFEF Cc1cc(COc2ccc(S(=O)(=O)NC3(CC(=O)NO)CC3)cc2)c2ccccc2n1 1857754218 XZRVCLAKOFTHAA-UHFFFAOYSA-N 441.509 2.829 30 1 IFEF C[C@@H]1CC[C@H]2[C@@H](CN3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)C(=O)O[C@]23[C@@H]1CC[C@@]1(C)O[C@H]13 103946297 XSIDNRVZPCLOKP-KEFXSOICSA-N 438.568 2.793 30 1 IFEF O=C(O)CCNC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885209 YAFAONRFPFGVAB-UHFFFAOYSA-N 433.291 2.908 30 1 IFEF CCNC[C@](O)(CCCCCCC[C@H](CC=O)C[C@@H]1CC[C@H](O)[C@H](C)N1)CC(=O)O 2356293994 RJKNKXNEVQQTTH-FLQYYVGBSA-N 428.614 2.629 30 1 IFEF CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccc(-c2ccccc2)cc1 28565820 FASJTLPKTVBWBG-PCCBWWKXSA-N 443.544 2.837 30 1 IFEF O=C1Nc2ccc(F)cc2/C1=N\c1nc(NC2CC2)c2ncn([C@@H]3C=C[C@H](CO)C3)c2n1 40564293 WFOCJQHTDPNHHP-SMDDNHRTSA-N 433.447 2.722 30 1 IFEF CC(C)c1cc(COc2cc(C(=O)N3CCC[C@@H](N)C3)nn2-c2ccc(C#N)cc2)on1 1772616614 BJSRQDGDIQBTCP-QGZVFWFLSA-N 434.500 2.998 30 1 IFEF C=C[C@@](C)(CCC=C(C)C)O[C@@H]1O[C@H](COC(=O)CC(C)C)[C@H](O)[C@@H](O)[C@@H]1OC(C)=O 2356494517 GBNLDNPJKZHCFY-MIFVUEQCSA-N 442.549 2.662 30 1 IFEF CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@]3(Cl)[C@@H](O)C[C@]21C 253749858 HTJFRKHNCHTUNL-ZWFOANJWSA-N 438.948 2.714 30 3 IFEF CC(=O)N(C)C[C@H]1Oc2ncc(C#CCC3CCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95711215 RHUZMAHWODBWCG-IEGUWTFLSA-N 441.572 2.712 30 1 IFEF Cc1c(/C=N/N2CCN(C)CC2)c2ccccc2n1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 96921215 VKOTXPMGOBJWTD-PXLXIMEGSA-N 441.513 2.676 30 1 IFEF COC[C@H](C)N1C(=O)[C@]2(N=C1N)c1cc(C#CC3CC3)ccc1CC21CCC(OC)CC1 201240177 RWBSXRBMZAYYSD-JJRCMPOQSA-N 435.568 2.967 30 1 IFEF CCNC[C@](O)(CCCCCCC[C@H](CC=O)C[C@@H]1CC[C@H](O)[C@@H](C)N1)CC(=O)O 2356293997 RJKNKXNEVQQTTH-RBRWEJTLSA-N 428.614 2.629 30 1 IFEF CC(Cl)(Cl)[C@@H](NC(=O)c1cc(F)cc(F)c1)N/C(=N/c1cccnc1)NC#N 13588846 UOHSXGWRHRNIMP-HNNXBMFYSA-N 427.242 2.957 30 1 IFEF Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cc(F)cc(F)c1)C1=C(C[C@@H](c3ccco3)CC1=O)N2 43015188 NCKMJQCOKVJNKJ-ADLMAVQZSA-N 439.418 2.913 30 1 IFEF C=CCN(Cc1ccc(C(=O)OC)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 43070554 OKFCXJQKVWKHNU-QHCPKHFHSA-N 442.466 2.919 30 1 IFEF N#Cc1cc2c3c(ccc2[nH]1)OC[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)O3 53172718 FMCRANLYZLAXGN-LJQANCHMSA-N 443.507 2.608 30 1 IFEF N#Cc1ccc2c(c1)NC(=O)[C@@H]2c1ncnc2cc(OCCCN3CCOCC3)ccc12 100390648 DKBVYQIECVHAPR-QFIPXVFZSA-N 429.480 2.687 30 1 IFEF C=C1[C@@H]2C[C@@H]3OC(C)(C)O[C@H]4CCC(C)(C)[C@H]5[C@H](OC(C)=O)[C@@]6(O)OC[C@@]45[C@H]3[C@@]6(C2)[C@@H]1O 238775345 SQVFTTHBEBEDMR-GKWVWSTLSA-N 448.556 2.537 30 1 IFEF N#Cc1cncc(-c2cc(N3CCC(N4CCOCC4)CC3)nc(-c3ccncc3)n2)c1 1857583045 WWFPGPBKPFSRDJ-UHFFFAOYSA-N 427.512 2.773 30 1 IFEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1N(C)C(=O)[C@@H]2[N+](=O)[O-] 587750418 IBAPCQCMAGCDBS-XVWMFJGMSA-N 434.265 2.988 30 1 IFEF CO[P@@](C)(=O)NCCCNc1nonc1C(=Nc1cccc(Br)c1)NO 1857555447 BAEOSSBNFSBKND-AREMUKBSSA-N 447.230 2.750 30 1 IFEF Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(F)c(F)c1F)C1=C(N2)c2ccccc2C1=O 42988637 LVUWXYCPOWGFHD-ZDUSSCGKSA-N 425.366 2.666 30 1 IFEF C=C1[C@H]2CC[C@@]3(C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@H]3C2)[C@H]1O 71318248 FHLUNOXZZMCXBM-NLMQGBTRSA-N 441.480 2.993 30 1 IFEF O=C1Nc2ccc(Cl)cc2/C1=N/NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 96908840 AYXZKVIVXWPDNQ-UHFFFAOYSA-N 444.904 2.601 30 1 IFEF C=CCNC(=O)N[C@@H]1[C@@H]2C(=O)C[C@H](c3ccc(O)cc32)[C@H]1C(=O)OCC[Si](C)(C)C 195134122 IXUZLHJYTICRRL-GSEOLPGOSA-N 430.577 2.897 30 1 IFEF C[C@@]1(CC(=O)ON2C(=O)CCC2=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587345448 ZMPVQWIXTYXWCP-UNMCSNQZSA-N 427.384 2.646 30 1 IFEF NS(=O)(=O)c1ccc(Cn2cnc3ccc(C#CCc4ccccc4)cc3c2=O)cc1 29133186 AOWUKXFBPGVBDW-UHFFFAOYSA-N 429.501 2.686 30 1 IFEF N#Cc1c(-c2cccc(NC(=O)[C@@H](O)CCC(=O)O)c2)cc(-c2ccc(O)cc2)nc1N 13488179 DAUHRLYFSPRRIH-FQEVSTJZSA-N 432.436 2.739 30 1 IFEF COc1ccccc1NC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1 95866218 PMXRCYBEGYOBAS-TZBSWOFLSA-N 445.519 2.660 30 1 IFEF CN1C(=O)C2=C(Nc3ccccc3)NN(CC#Cc3ccccc3)[C@H]2N2C1=N[C@@H]1CCC[C@@H]12 653699479 XZDCITWKEDVEOM-DPLHUUCSSA-N 438.535 2.573 30 1 IFEF N#Cc1ccc(S(=O)(=O)N2CCC(n3cc(-c4nc[nH]c5nccc4-5)cn3)CC2)cc1 1857539385 VGRWSBYHZZPDCQ-UHFFFAOYSA-N 433.497 2.670 30 1 IFEF CCCCC#Cc1nc(NCc2cccc(Cl)c2)c2ncn([C@@H]3OC[C@@H](O)[C@H]3O)c2n1 82155306 UBTGCUAPLRNOEN-ZWDAVXSWSA-N 441.919 2.884 30 1 IFEF CN1C(=O)Cc2ccc(-c3cc(F)c(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)s3)cc21 169708980 JWPYROQDNOTOGO-CPBBTPEFSA-N 438.528 2.764 30 1 IFEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(CS(N)(=O)=O)c1 587895158 CVJVPUAFSSDUQF-UHFFFAOYSA-N 441.336 2.501 30 1 IFEF O=[N+]([O-])c1ccc(N2CCN(C(=S)NN=C(c3ccccn3)c3ccccn3)CC2)cc1 1857592486 RUKWVQSIXYOLPJ-UHFFFAOYSA-N 447.524 2.834 30 1 IFEF Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc(Cl)ncc3[nH]2)cc1 586959576 RTXJTQCEOKESMG-UHFFFAOYSA-N 425.894 2.858 30 1 IFEF Cn1c(SCCCN2C[C@@H]3[C@H](CCN3c3ccccc3C#N)C2)nnc1-c1cnccn1 653725036 QYAPJFAWWAJNJA-WIYYLYMNSA-N 446.584 2.837 30 1 IFEF Cn1cc(-c2cc3c(cc2F)ncc2ncc(=O)n(C4CCN(CC#N)CC4)c23)ccc1=O 1772579272 JEOWMMRCSIJFNZ-UHFFFAOYSA-N 444.470 2.610 30 1 IFEF C/C(CCN1CCCc2nc(C)c(C)cc21)=N\O[C@@H](C)c1cn([C@@H]2COC[C@@H]2O)nn1 7998373 JLEQORXXZYRQSC-HOEVIXKPSA-N 428.537 2.519 30 1 IFEF CCS(=O)(=O)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccc(C#N)cc4)cc3)[C@@H]2C1 95875256 GTXMDGHBTNSPFJ-HJOGWXRNSA-N 439.581 2.799 30 1 IFEF C[C@@](CCc1ccc(OCCCOCc2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O 169686450 GZEVJKCYFGLTHK-JOCHJYFZSA-N 435.542 2.914 30 1 IFEF CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3cc(C)ccc23)C(=O)O)cc1 38268908 HWVQOMWKUMBVQT-OAQYLSRUSA-N 426.494 2.853 30 1 IFEF C[C@@]12C[C@@H](O)[C@@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(I)c2)c1O 169727129 YLWBAIINNOCRMM-ZTFRIQLXSA-N 438.221 2.590 30 1 IFEF N#C[C@@H]1CN(Cc2cccc(F)n2)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1 204993860 SUESRGZHWCRKGV-AUUYWEPGSA-N 437.454 2.986 30 1 IFEF CCOC(=O)c1cn2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ncc2n1 587891229 UIVHUNJBNHFNKJ-UHFFFAOYSA-N 431.279 2.923 30 1 IFEF Cn1c(SCCCN2C[C@H]3CCN(c4cccc(C#N)c4)[C@H]3C2)nnc1-c1cnccn1 653725004 HJWWNWMERDPVMY-NQIIRXRSSA-N 446.584 2.837 30 1 IFEF COc1cc([N+](=O)[O-])c(OC)cc1-c1nc2sc3ccccc3n2c1/C=N/N=C(N)N 73138751 VPSBHQARHFYOPL-LSFURLLWSA-N 439.457 2.749 30 1 IFEF CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)C1CCC1)O2 95701225 VTVGPLBFHLLMOS-HMFYCAOWSA-N 441.572 2.712 30 1 IFEF CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@@H](C)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 2356310823 OGDQCSZNJSAJKD-UUSNNYLSSA-N 436.520 2.691 30 1 IFEF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)Cc1cccc2ccccc12 61898123 VRZVDUNAWKWQJY-DEOSSOPVSA-N 447.516 2.750 30 3 IFEF [N-]=[N+]=Nc1ccc(C(=O)NCCCCCC/C(=C\[C@H](N)C(=O)O)CP(=O)(O)O)cc1 13834050 FHFJRWLUDZRHTI-BYIUCRAPSA-N 439.409 2.825 30 1 IFEF C=CCC1=C[C@@]2(OC)C(=O)C(OC)(OC)[C@@H]1[C@H]1[C@](C)(OC)C(=O)C(OC)=C[C@@]12CC=C 238768976 MPZBFNQTZWLGIV-KCRBMJMASA-N 432.513 2.773 30 1 IFEF C=C1[C@H]([C@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)CC[C@]2(C)[C@H](C(C)=O)OC(=O)[C@@H]3O[C@]132 2356469502 QFTAQYGIFPKYDK-NBQGJKBGSA-N 444.524 2.962 30 1 IFEF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2cc(C#CC3CC3)ccc2S1(=O)=O 95701753 HTQFYBFDGMWWBQ-IEGUWTFLSA-N 446.613 2.559 30 1 IFEF COc1c(C)c2c(c(OC)c1CC=C(C)CCC(=O)N=C1N=c3ccccc3=N1)C(=O)OC2 2356308625 KLPADISBUIDQOC-UHFFFAOYSA-N 447.491 2.787 30 1 IFEF COc1ccc(C=NN2CC(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1OC 2356626665 FZYQWFSINJASRL-DEOSSOPVSA-N 432.480 2.661 30 1 IFEF CO[C@]12Oc3cc(O)c(C)c([C@H](C)[C@H](C)O)c3C=C1C(=O)C(C)=C1[C@H](C)[C@@H](C)O[C@@]12O 2356417754 LGUTZFLPGGSLQR-OWISIXNYSA-N 430.497 2.946 30 1 IFEF C[C@H]1OC(=O)c2c(O)cc3c(c2[C@H]1O)C[C@H]1[C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2C[C@H](O)[C@]1(C)O3 473130124 KCLJXKIILUZVBN-WREWNJFMSA-N 442.508 2.847 30 1 IFEF CC1(C)SCCCN(S(=O)(=O)c2ccc(-c3ccccn3)s2)[C@H]1C(=O)NO 13801778 TUSYEXLVYIINDP-HNNXBMFYSA-N 427.573 2.590 30 1 IFEF CC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3cc(F)ccc23)C(=O)O)cc1 42887386 HJVUWJYDFMMKJE-FQEVSTJZSA-N 430.457 2.683 30 1 IFEF O=C(C1CCCC1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CCc3ccccc3)cc1)[C@@H]2CO 95797303 AUZDSIUKMFHTTQ-OBDYRVMHSA-N 442.559 2.969 30 1 IFEF O=[N+]([O-])c1ccc(N2CCN(C(=S)N/N=C\c3ccc4cccc(O)c4n3)CC2)cc1 1857601080 LLNVWHOYXDCECD-HMAPJEAMSA-N 436.497 2.879 30 1 IFEF CNC[C@H]1Oc2cc(C#CC3CCCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95664704 PTEAFCJBUOPAHG-NPPFBWRTSA-N 434.602 2.606 30 1 IFEF COCCOc1cc2ncnc(NC3=CC(=O)C(Cl)=C(OC(C)C)C3=O)c2cc1OC 135725704 FHZXILCASHGGMJ-UHFFFAOYSA-N 447.875 2.987 30 1 IFEF C[C@@H](CN1CCC2(CC1)C(=O)NC[C@@H]2c1ccc(F)cc1)NC(=O)C#Cc1ccccc1 198374254 SFJGIYVIEAZRDO-WMZHIEFXSA-N 433.527 2.678 30 1 IFEF C=C1c2ccoc2C[C@H]2[C@H]1[C@@H](OC(C)=O)[C@H](O)[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C 238762237 DUHPHBZGBZJWBZ-FRZBIBBKSA-N 432.513 2.877 30 1 IFEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1 587919826 YPSXLTQBEWJDSY-UHFFFAOYSA-N 432.929 2.601 30 1 IFEF C[C@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C(=NCCS(=O)(=O)O)C=C3O 2356336449 MHNKCROOXKIGJA-JOCHJYFZSA-N 441.461 2.890 30 1 IFEF CC1(OC(=O)C(F)(F)F)CCC(C[C@H](NC(=O)c2ccccc2)C(=O)NCC#N)CC1 82064614 OYCOQPIWUZCATA-FXUPRZHBSA-N 439.434 2.869 30 1 IFEF CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)C1CCC1)O2 95715182 XNJVHKPIQZIVJK-NJNPRVFISA-N 441.572 2.568 30 1 IFEF Cn1nnnc1/N=C(\O)N1CCC2(CC1)C[C@H](c1cccc(OC(F)(F)F)c1)CO2 73169449 GWNWNGNLIURYKH-ZDUSSCGKSA-N 426.399 2.693 30 1 IFEF CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(CCC2COC2)C3=O)C[C@H]1C 143440265 XKBCAKDBQRZNQK-XJZPSQEMSA-N 436.556 2.570 30 1 IFEF N#C[C@H](Cc1ccc(-n2cc(-c3ccc(Cl)cn3)nn2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 221915194 MKOKZJOTQDYTRH-PBWVOLNLSA-N 447.930 2.674 30 1 IFEF CC(=O)O[C@@H]1C=C2C[C@@](C)(C=CC2=O)C(=O)[C@H](O)C2=C(C)[C@H](OC(C)=O)C[C@@H]1C2(C)C 2356494563 HUMGGKRTITVYNP-YXGZBUMASA-N 430.497 2.618 30 1 IFEF COC1=CC(=O)C2=C(C1=O)[C@@H](c1cc(OC)c(OC)cc1OC)[C@H](C)[C@@](C)(OC)[C@H]2OC 238788629 WOHCNRWBQRIZMB-ARVCYKQPSA-N 446.496 2.845 30 1 IFEF CCCCC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1 28571526 ZMAYDSCNOCAOHA-SFHVURJKSA-N 440.587 2.649 30 1 IFEF CN(CCCn1c(N)nc2cc(C#N)ccc21)CCCn1c(N)nc2cc(C#N)ccc21 29403995 ATWHLYMQEVYIHL-UHFFFAOYSA-N 427.516 2.706 30 1 IFEF COc1ccc(CC(=O)N[C@@H](N/C(=N/C#N)Nc2cccnc2C)C(C)(C)C)cc1OC 40952103 JCUVESKNHYAPDG-NRFANRHFSA-N 438.532 2.977 30 1 IFEF Cc1ccc(C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(CC=O)C2=O)cc1O 73137863 FSVYSKHBFBZFOQ-HSZRJFAPSA-N 427.460 2.840 30 1 IFEF CN1c2ccc(C#Cc3cccnc3)cc2[C@@H]2[C@@H](CCN2C(=O)Cc2cccnc2)[C@H]1CO 95877925 XNFJCUQCMGIQNV-RWUBSVTLSA-N 438.531 2.819 30 1 IFEF CN(CC(F)(F)F)[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)[C@@H](C#N)C1 222980402 IZRVYMQBAUDXHO-ZLDLUXBVSA-N 439.417 2.987 30 1 IFEF CC(=O)Nc1ccc(S(=O)(=O)NC2=C(N=C3C=CC(=O)C=C3)Nc3ccccc3N2)cc1 13125541 CMMCFRJBCHCPTD-UHFFFAOYSA-N 449.492 2.724 30 3 IFEF O=C1Nc2ccc(Br)cc2/C1=N/N=C1\SCC(=O)N1c1ccc(O)cc1 71296426 JCLRCIHKMGMMMJ-FXBPSFAMSA-N 431.271 2.947 30 1 IFEF CC[C@@H](C(=O)O)N1Cc2sc(-c3ccn(C#Cc4ccccc4)n3)cc2S1(=O)=O 95602977 PTTQTIUIJMYLNA-INIZCTEOSA-N 427.507 2.836 30 1 IFEF O=C(NO)c1ccccc1S(=O)(=O)N1CC[C@H](Oc2ccc(C(F)(F)F)cc2)C1 26675501 LGHHCGQENBRXEW-AWEZNQCLSA-N 430.404 2.666 30 1 IFEF C=C1C[C@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@H]1C[C@H]3O 71296237 KCPPASJQWABQQM-ANMBGBHISA-N 441.480 2.993 30 1 IFEF CCC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95715971 WGTDVTZBAFFSMW-YCRNBWNJSA-N 449.551 2.570 30 1 IFEF CCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1S(N)(=O)=O 587896900 WOIZMNJDPYKZGS-UHFFFAOYSA-N 441.336 2.750 30 1 IFEF Nn1c(S)nnc1-c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587897239 XUGNBCQCTZZFFT-UHFFFAOYSA-N 432.336 2.965 30 1 IFEF C=C(C)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)ccc1S(C)(=O)=O 206760034 GJGXLLYUJYHVIT-UHFFFAOYSA-N 428.470 2.720 30 1 IFEF NC(=S)N/N=C(/c1cccc(Br)c1)c1cccc(OP(=O)(O)O)c1 1772607368 GETVJLDKITVTOO-LGMDPLHJSA-N 430.220 2.506 30 1 IFEF CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)[C@@H](C)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 2356310822 OGDQCSZNJSAJKD-OIDAVDLGSA-N 436.520 2.691 30 1 IFEF CCCCCC[C@H](C)C=C(C)C=CC(=O)N[C@@H]1C[C@]2(O[C@@H]1OC)[C@H]1O[C@@H]1C(=O)[C@H]1O[C@H]12 2356777880 GKVIDXZWKPCOHE-PAKKRBODSA-N 433.545 2.829 30 1 IFEF C[C@H](O)C#Cc1ccc([C@H]2[C@H]3CN(C(=O)Nc4ccccc4)CCCCN3[C@H]2CO)cc1 95877004 ONYAVZAYLWWDRV-CTZQYXLCSA-N 433.552 2.876 30 1 IFEF Nc1nnc2c(n1)[nH]c1ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587887003 ZEPVAKYCNXBRCP-UHFFFAOYSA-N 425.279 3.106 30 1 IFEF CC(=O)Nc1ccc(-c2cc(NC3CC3)n3ncc(C#N)c3n2)cc1N1CC[C@@H](N(C)C)C1 1772619672 VFBLFECRYNKCDV-LJQANCHMSA-N 444.543 2.941 30 1 IFEF C=C1[C@H]2[C@@H]3OC(=O)C(=C)[C@H]3[C@H](OC(=O)C(C)=CCOC(C)=O)C=C(C)[C@@H]2C[C@H]1OC(C)=O 2356390114 QQKRSWNOBSIHIS-JVTHYKSUSA-N 444.480 2.589 30 1 IFEF O=C1[C@H]2CC[C@H]3/C(=N\OCc4ccccc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C(=O)N1C1CCCCC1 34148654 YUVOWQUXQQXCGB-NVMBIKPKSA-N 440.540 2.645 30 1 IFEF O=C1Nc2ccc(F)cc2/C1=N\c1nc(NC2CC2)c2ncn([C@H]3C=C[C@H](CO)C3)c2n1 40564290 WFOCJQHTDPNHHP-FZMZJTMJSA-N 433.447 2.722 30 1 IFEF CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)CCC)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95708957 QHWLIZCWAQDHMN-DXIQSLLYSA-N 436.618 2.949 30 1 IFEF CCOP(=O)(OCC)[C@H]1C[C@H](C(=O)Nc2cc(OC)c(OC)cc2C#N)ON1C 95586718 HUZWPZGJKSXYNI-SJORKVTESA-N 427.394 2.742 30 1 IFEF CC(CCN1CCCCc2nc(C)c(C)cc21)=NO[C@H](C)c1cn([C@@H]2COC[C@@H]2O)nn1 299813910 KQXSFYAQHUEZEC-YSZBQJHXSA-N 442.564 2.909 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Br)c(C(=O)O)n1 587889606 PCJADQVBTMMYBQ-UHFFFAOYSA-N 443.084 2.955 30 1 IFEF CCOC(=O)c1nc2ncccn2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587890521 KYPBTJSPWZQXHV-UHFFFAOYSA-N 431.279 2.923 30 1 IFEF CC(C)OC(=O)OCOP(=O)(CCCC(=O)N(C)O)OCOC(=O)OC(C)C 1857655399 LXYQMNPQOQTGFL-UHFFFAOYSA-N 429.359 2.879 30 1 IFEF CSc1cccc(N=C2N[C@H]3[C@@H](S2)[C@H](C(=O)NCc2ccccc2)C[C@@H](O)[C@H]3O)c1 2356814128 BXXDEHJIGRVNHV-WAPOTWQKSA-N 443.594 2.528 30 1 IFEF CC(=O)c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3ccc(C#N)cc3)C2)cc1 13859880 DIEXZKWJXAPYGJ-FQEVSTJZSA-N 427.526 2.583 30 1 IFEF C=CCNC(=O)N(CCC[C@@H](NC(C)=O)C(=O)NCc1ccccc1)Cc1ccccc1 17212660 JXNKMYSKOOGGAH-HSZRJFAPSA-N 436.556 2.986 30 1 IFEF CN(C)c1ccc(C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)NCc2ccccc2)cc1 38335274 QQZGICVGLPMNFI-NRFANRHFSA-N 440.544 2.623 30 1 IFEF C#CCOC(=O)C[C@H]1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3cccc(N(C)C)c3)cc21 95560831 FMBKNYUBQNUZBN-OAQYLSRUSA-N 444.487 2.809 30 1 IFEF C[C@@H](O)C#Cc1ccc([C@H]2[C@H]3CN(C(=O)c4cccc(F)c4)CCCCN3[C@H]2CO)cc1 95875174 IZBXPEVARCFFTA-UWCPCEDSSA-N 436.527 2.623 30 1 IFEF COc1ccccc1CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCCC#N 82209984 RASLTRSRUAUZPM-SFTDATJTSA-N 427.545 2.834 30 1 IFEF C[C@@](O)(C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1C1CC1)c1ccccn1 215759156 IYAXSNKNLLDEHD-XMMPIXPASA-N 432.455 2.712 30 1 IFEF NC(=O)[C@H]1CCCN(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)C1 587887524 QLRHIIQVFFYQBC-KRWDZBQOSA-N 445.350 2.801 30 1 IFEF N#Cc1cnn2c(Nc3ccc4c(c3)CCC(=O)N4)cc(N3CCC[C@H]3CC(=O)O)nc12 1772645759 HZSGYGFOUDGOKL-INIZCTEOSA-N 431.456 2.673 30 1 IFEF O=C(CS)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1 26163976 MHBYKEZCKDAWLV-IBGZPJMESA-N 426.538 2.824 30 1 IFEF O=C(c1ccncc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCC4CCCC4)cc3)[C@H]2C1 95665016 ZDXFPYIYOSJHPH-MZKUHISZSA-N 443.547 2.825 30 1 IFEF N#C[C@@H]1CN(Cc2cscn2)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1 220687301 PDQXHPIRZUSBJZ-FZKQIMNGSA-N 425.493 2.908 30 1 IFEF O=C1C(Br)=CC(Br)=C/C1=C\NNC(=S)N[C@H]1C[C@H]2C=C[C@H]1C2 100477198 ZPPOXTVFCCNOFC-NFDLGWNYSA-N 445.180 2.944 30 3 IFEF CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)NCCC)O2 95714346 LHVDESQXMJCOMD-LVCYWYKZSA-N 444.576 2.505 30 1 IFEF O=C(CNc1ccc(Cl)cc1)N[C@@]1(CO)CSC2=C1C(=O)c1ccccc1C2=O 473115928 VUMYIQRWFXDLBF-NRFANRHFSA-N 428.897 2.679 30 1 IFEF NC(=S)N/N=C\c1cn(S(=O)(=O)c2ccccc2)c2ccc(Br)cc12 1857551170 UFZLXWLPZVXUHY-OCKHKDLRSA-N 437.344 2.808 30 1 IFEF C/C(=N/NC(=N)N)c1cn(S(=O)(=O)c2ccccc2)c2ccc(Br)cc12 1857571875 IOXSNEYIZZHBGI-NHDPSOOVSA-N 434.319 2.848 30 1 IFEF C=C1CC[C@@H]2[C@](C)(C[C@H](O)[C@H](OC(=O)C(C)=CC)[C@@]2(C)CO)[C@@H]1CCC(=CCO)CO 2356681848 HSXUJQHHXAMJKI-JWGCJKGUSA-N 436.589 2.908 30 1 IFEF CNC[C@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95727502 VNHNQUNRUKVIBW-NPPFBWRTSA-N 434.602 2.606 30 1 IFEF C=C1CC[C@]2(O)OC(=O)C(C)=C2[C@@H]2[C@@H]1[C@]13O[C@]1(C[C@H](C)[C@@H]3OC(=O)[C@H](C)CC)[C@H]1O[C@@]21C 2356855810 RTKJTFDVRXWHAS-RWQNGVSISA-N 444.524 2.807 30 1 IFEF COc1ccccc1CCNC(=O)c1cnc(N2CCOCC2)nc1-c1ccc(C#N)cc1 82158890 YAVPBLIKVXUBPB-UHFFFAOYSA-N 443.507 2.833 30 1 IFEF C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(=O)C(C)C)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12 238733995 GOFRQGLUPQJGNY-DMHZLVBZSA-N 448.512 2.639 30 1 IFEF biogenic COC1=C(OC)[C@]2(C(C)=CC1=O)c1scnc1C[C@H](C(=O)O)N2C(=O)OC(C)(C)C 963134588 AXZTWRVVDSJENU-MPBGBICISA-N 436.486 2.618 30 1 IFEF C=C(C)C(=O)OCC1=C([C@H](C)CCCOC(C)=O)[C@H](OC(C)=O)[C@H]2C(=C)C(=O)O[C@@H]2C1 2356451895 VPJMROMQABPDGC-ROBCGSPUSA-N 434.485 2.815 30 1 IFEF C=C[C@](C)(CCC=C(C)C)O[C@H]1O[C@H](COC(=O)CC(C)C)[C@H](O)[C@@H](O)[C@@H]1OC(C)=O 2356494519 GBNLDNPJKZHCFY-VGAXUYSNSA-N 442.549 2.662 30 1 IFEF C[C@]12CC[C@H]3[C@@H](CC[C@@]45C[C@H]6C[C@@H](O[C@@H](O6)O4)[C@]35C=O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1 2356765700 JOXNMSMDEQEGKG-ZCUZTACISA-N 442.508 2.890 30 1 IFEF CCS(=O)(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cccc(C#N)c4)cc3)[C@H]2C1 95874031 NRNIUUYALMVCJX-WXFUMESZSA-N 439.581 2.799 30 1 IFEF CCO[C@]12C[C@@H]3[C@H](CC[C@@H]4C(C(=O)OC)(C(=O)OC)CCC[C@]43C=O)[C@H](C)C1=CC(=O)O2 2356333920 XOBQCHDBHSHTED-IPZYZRJHSA-N 448.512 2.586 30 1 IFEF C=C1c2ccoc2C[C@@H]2[C@@H]1[C@H](O)[C@H](OC(C)=O)[C@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C 2356420612 IHXOABPCUNFFPZ-XNRLKVGWSA-N 432.513 2.877 30 1 IFEF CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H]2O[C@H](OC)C[C@@H]2C[C@H](C)C(=O)C=CC(C)=C[C@@H]1CO 2356527840 OLYODQNVRZWTDC-HOUMJSHPSA-N 438.561 2.793 30 1 IFEF C=C([C@H](CC=C(C)C)OC(=O)C(C)=CC)[C@@H]1[C@H](OC(C)=O)C(=O)[C@]2(C)O[C@H]2[C@H]1OC(C)=O 2356647030 ZCWNIRCWJUACBO-NDJGHQKPSA-N 448.512 2.997 30 1 IFEF CC(=CC(=O)C[C@@H](CCCC1=CC(=O)OC1)COC(=O)C=Cc1ccc(O)c(O)c1)CO 2356873460 ZEXYUHSKZCBVFE-GOSISDBHSA-N 444.480 2.822 30 1 IFEF C[C@H]1C[C@]2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(CC2CC(F)(F)C2)C3=O)C[C@@H](C)[C@@H]1O 149638138 CLTAABGQIHWOFE-WEVDWVSBSA-N 442.510 2.925 30 1 IFEF C=C(C)[C@H]1Cc2c(cc(O)c3c2O[C@@H]2[C@@H](O)Oc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1 34294307 RMAYNNFCPNGTQW-SLYOZJLYSA-N 426.421 2.727 30 1 IFEF N#CCNC(=O)[C@H](CSC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 82065023 UQTVRJQJXDZAST-SFHVURJKSA-N 427.482 2.991 30 1 IFEF CCNC(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cc1 219319925 QONINOVIALYSKY-KGSLCBSSSA-N 434.515 2.934 30 1 IFEF CCOc1ccc(C[C@@H]2CC[C@H](C(=O)NO)C2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1 1772608551 GRVFWYWQDVOOCZ-ZFWWWQNUSA-N 439.516 2.749 30 1 IFEF Cn1cncc1CN1C[C@H](N(Cc2ccccc2)S(C)(=O)=O)Cc2cc(C#N)ccc21 28353804 IVPSGCFSOHVCMQ-OAQYLSRUSA-N 435.553 2.685 30 1 IFEF O=C(c1ccccc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1 95795583 HLUMIGPJDFVQJK-OHSXHVKISA-N 436.511 2.898 30 1 IFEF O=C(C1CCC1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#CC4(O)CCCC4)cc3)[C@@H]2C1 95875518 MUNJTUOUULIUGC-ISJGIBHGSA-N 436.596 2.894 30 1 IFEF CN1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@H]5C[C@@H]4[C@@H]4C[C@H]54)c(F)c3)ccc2C1=O 219308770 YVWVOYUBGOKFMC-VRTCABIXSA-N 444.510 2.626 30 1 IFEF CS(=O)(=O)c1cc(C#N)ccc1[C@@H]1NC(=O)N(c2cncc(Cl)c2)C2=C1C(=O)CC2 1772606300 YRWLJVBSFDLFBN-IBGZPJMESA-N 442.884 2.898 30 1 IFEF N#Cc1ncc2nc1OCCCCOc1cc(OCCCO)c(Cl)cc1NC(=O)N2 28963273 NMCGYGMTZYYDEQ-UHFFFAOYSA-N 433.852 2.958 30 1 IFEF C[C@@]1(CCC(=O)Nc2c(O)ccc(C(N)=O)c2O)C(=O)C=C[C@]23C[C@@H]4C[C@H](O[C@]4(C)C2)[C@@H]31 102893737 KUDPXYYGDAJFNU-KTMHZDMWSA-N 440.496 2.634 30 1 IFEF O=C(C1CCCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCc4ccccc4)cc3)[C@H]2C1 95798371 AUZDSIUKMFHTTQ-SLQPCKNISA-N 442.559 2.969 30 1 IFEF C=C1[C@H]2C[C@@H]3[C@H]4N5C[C@]6(C)C[C@H](OC(=O)c7ccccc7)[C@@H](O)[C@]47[C@H](C2)[C@]3(C[C@H]5[C@@H]76)[C@@H]1O 255210370 FTUPRBAQRNZGMW-SEJZRNAXSA-N 433.548 2.629 30 1 IFEF NS(=O)(=O)c1c(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587892658 XGNCGCFKZBGUKS-UHFFFAOYSA-N 433.263 2.629 30 1 IFEF COc1ccc2c(c1OC)[C@@](CC#N)(c1nccn1C)N(C(=O)c1ccccc1N)CC2 963145814 OTAZWMDJASMCSR-DEOSSOPVSA-N 431.496 2.875 30 1 IFEF CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CCCC1 13745108 HYUUVKQRXKVXEV-ROUUACIJSA-N 431.558 2.663 30 1 IFEF COC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]3CC/C(=C\C(=O)N(C)CCO)[C@H](C)C3=C(O)C(=O)[C@@H]12 238736822 ZICKZZPBMOQRDF-UOJJDDKISA-N 433.545 2.790 30 1 IFEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1C(=O)OC 587885421 HTCLXGLCWBJXRM-UHFFFAOYSA-N 435.263 2.672 30 1 IFEF C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=CC(=O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OCc1ccccc1 101861615 LCQATCZXVPCQHD-KDGUBODISA-N 434.488 2.894 30 1 IFEF C=C(C)C(=O)N1C(=O)C2(CCC2)[C@@H]2[C@@H]1CCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C 3649686 DGODLSMCXGFMJA-ULQDDVLXSA-N 433.549 2.620 30 1 IFEF C/C(=N\OC[C@H](O)CO)c1ccc(S(=O)(=O)c2cccc(C3CCOCC3)c2)cc1 28760986 DOSPLMGAKINFSP-OGTCDWKQSA-N 433.526 2.507 30 1 IFEF Cc1c(C(=O)N2CC[C@H](N)C2)nc(-c2ccc(C#N)c(F)c2)n1-c1ccc2nn(C)cc2c1 1857590568 DMZLEBPFOCGGNB-SFHVURJKSA-N 443.486 2.918 30 1 IFEF Cc1ccc(CS(N)(=O)=O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587896718 UBVUEDRKYQJPDA-UHFFFAOYSA-N 425.337 2.801 30 1 IFEF C=C(C(=O)O)[C@@H]1CC[C@](C)(O)[C@H]2CC[C@@](C)(O2)[C@H](OC(C)=O)CC[C@@](C)(OC)[C@H](O)C1 2356513079 QTJFUWKWNTVSSO-IZDSGKKBSA-N 442.549 2.594 30 1 IFEF COC(=O)C/C=C/[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccccc1C#N)[C@@H]23 299871590 YTTQBLYZZIONQT-ISMKLJAOSA-N 443.569 2.541 30 1 IFEF CC(=O)O[C@@H]1C2=C(C(=O)[C@H](OC(C)=O)[C@]3(C[C@@H]3C)C2=O)[C@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1O 504498822 LYZWFHSKOKHRBC-ABCVQAHMSA-N 432.513 2.532 30 1 IFEF biogenic CCO[P@@](=O)(c1ccc(OC)cc1)N1Cc2[nH]c3ccccc3c2C[C@@H]1C(=O)NO 28014430 OHBFRMUALPHZIT-KEEVHDRGSA-N 429.413 2.964 30 1 IFEF C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 36177243 WXDIYCAJONWGGG-SNVBAGLBSA-N 437.390 2.814 30 1 IFEF CN(C)C[C@@H](NC(=O)N1CC2=C(CN=C2Nc2ccnc(C#N)n2)C1(C)C)c1ccccc1 96172488 NLEXCHVKJGSPTF-LJQANCHMSA-N 444.543 2.576 30 1 IFEF CC(=O)O[C@@H]1C#C/C=C/C#CC[C@H]2C(=O)N(C(=O)NCCc3cccc4ccccc34)[C@H]12 169364530 DQDVUNAZQPWFOT-JAGGZPCASA-N 426.472 2.817 30 1 IFEF C[C@]1(c2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)NC(=O)NC1=O 587879671 YZSGKCZMMIGZSL-OAQYLSRUSA-N 430.291 2.758 30 1 IFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(=O)C(C)C)C[C@@H]3O[C@]3(C)C[C@H](OC(=O)[C@]3(C)O[C@H]3C)[C@H]12 2356396290 GOFRQGLUPQJGNY-UHPLEKNDSA-N 448.512 2.639 30 1 IFEF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@@H]1CN(C)C 95664854 CFTRXLOSJAAWIY-SFYKDHMMSA-N 448.629 2.949 30 1 IFEF C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](COC(=O)[C@H](C)CC)[C@@H](O)[C@H](O)[C@H]1OC(C)=O 238779339 RKHVHPLYSACKRB-LWHHNXRKSA-N 442.549 2.662 30 1 IFEF C=CC[C@@]12C[C@H](OC)[C@H](OC(C)=O)[C@@](OC)([C@H](c3cc(OC)c4c(c3)OCO4)[C@H]1C)[C@@H]2O 2356337763 BXYAGWZSLYCQHT-WACCSLRSSA-N 448.512 2.816 30 1 IFEF C#CCOC(=O)C[C@@H]1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3cccc(N(C)C)c3)cc21 95560830 FMBKNYUBQNUZBN-NRFANRHFSA-N 444.487 2.809 30 1 IFEF COc1cccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCOCC2)c1 95584958 JEFKGXHALLRVBO-LJQANCHMSA-N 431.496 2.789 30 1 IFEF C#CCOc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)nc1 226090236 MQQVEJXPHIMTLM-AVBTWRTFSA-N 430.386 2.679 30 1 IFEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)[C@H](O)C[C@](C)(OC(C)=O)[C@H]23)[C@](C)(OC(C)=O)CC[C@H]1O 2356415991 DRGNCJVGVLURDB-VRMDXANHSA-N 438.561 2.768 30 1 IFEF CC1(C)O[C@H]2O[C@H]([C@@H](CC(=O)NO)NCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1 103293916 JNKLYRDKBSLRGU-DODNOZFWSA-N 442.512 2.502 30 1 IFEF Cc1ccc(S(=O)(=O)N2CCN(c3nc4cc(C#N)ccc4nc3NC3CC3)CC2)cc1 144348314 KZBGESNXTYWAPO-UHFFFAOYSA-N 448.552 2.895 30 1 IFEF Cc1ncc(CNC2CCN(CCn3c(=O)ccc4ccc(C#N)cc43)CC2)cc1C#N 169354078 PNPDBMVLOYDSJD-UHFFFAOYSA-N 426.524 2.702 30 1 IFEF CCn1ccnc1CN1CC[C@@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)[C@H](C#N)C1 204993761 KUFAPLXCCKTWSQ-DNVCBOLYSA-N 436.495 2.668 30 1 IFEF CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl 473111547 BQFWZWNBYBXNGJ-REZTVBANSA-N 429.245 2.599 30 1 IFEF NC(=O)N[C@@H](CC(=O)O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882643 ITABCPHTPUYFCJ-SFHVURJKSA-N 448.306 2.888 30 1 IFEF CCC#CCOC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccccc2C)n1 82071233 DHLCQCKBPWKZRT-LJQANCHMSA-N 443.525 2.532 30 1 IFEF COc1ccccc1NC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC(C)C)cc3)[C@@H]2C1 95795498 HGEDECRDPWELMS-SGIRGMQISA-N 447.535 2.906 30 1 IFEF C[C@H]1C[C@@]2(CC[C@@H]1O)Cc1ccc(C#N)cc1[C@]21N=C(N)N(CC2CC(F)(F)C2)C1=O 149635184 KMTXZBNDTKKPKF-XGXQIODKSA-N 428.483 2.679 30 1 IFEF CS(=O)(=O)c1ccc(CN2C[C@@H](F)[C@H](OCc3nc4ccc(C#N)cc4[nH]3)C2)cc1 2356307726 NQDPVMRYVIHEIT-YLJYHZDGSA-N 428.489 2.577 30 1 IFEF C=C(O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O)[C@@H]1OC)[C@@H](C=CC=CC=CC(=O)CC)OC(=O)CC 2356627993 DEDMDFCQZZPYIF-SKHGPELOSA-N 438.517 2.622 30 1 IFEF C[C@@H](O)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)c4ccc(F)cc4)C[C@@H]23)cc1 95873477 AVDDILSFBLOXQV-XUVDGOIQSA-N 436.527 2.623 30 1 IFEF C=C([C@H](CC=C(C)C)OC(=O)/C(C)=C\C)[C@@H]1[C@@H](OC(C)=O)C(=O)[C@]2(C)O[C@H]2[C@@H]1OC(C)=O 100777825 ZCWNIRCWJUACBO-YDGBXDBZSA-N 448.512 2.997 30 1 IFEF endogenous,in-man C[C@H](C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)/C(O)=N/S(=O)(=O)c1ccc(Cl)cc1 27556334 VVTVVQMXNDCAPC-LLVKDONJSA-N 441.849 2.826 30 1 IFEF C[C@@](CCc1ccc(OCc2c(F)cc(F)cc2F)cc1)(C(=O)NO)S(C)(=O)=O 169686554 JCVBFTMUKRCFQI-LJQANCHMSA-N 431.432 2.924 30 1 IFEF CC(C)Nc1cc(N2CCc3cc(C#N)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O 1772572371 XDROLSLUXFOACX-GOSISDBHSA-N 426.496 2.702 30 1 IFEF FC(F)(F)c1cccc(-c2nc(=NC[C@H]3CC3(F)F)[nH]c(=NC[C@H]3CC3(F)F)[nH]2)n1 1857766664 XHKYLNZMSNXADF-RKDXNWHRSA-N 436.335 2.930 30 1 IFEF C#CC(=O)N(c1ccc(-n2cnnn2)c(C)c1)[C@H](C(=O)NC1CCCC1)c1ccccc1F 1376653 NKVVTYKOKCNKEI-QHCPKHFHSA-N 446.486 2.876 30 1 IFEF Cc1cc(COc2ccc(N3[C@@H](C(=O)NO)CCS3(=O)=O)cc2)c2ccccc2n1 28570886 CNJHNAILYAGVJU-HXUWFJFHSA-N 427.482 2.536 30 1 IFEF CC(C)(CO)N[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1 222978487 RJEXVLAWTKGONX-SKDZVZGDSA-N 430.940 2.973 30 1 IFEF COc1ccc(C(=O)C[n+]2ccn(CC(=O)N3CC[C@@]4(C)c5ccccc5N(C)[C@@H]34)c2)cc1 653803799 YZUSEHWHORWICU-UIOOFZCWSA-N 445.543 2.633 30 1 IFEF N#CCN1CCC(Cn2c(=O)cnc3cnc4cc(F)c(-c5ccc(N)nc5)cc4c32)CC1 1772580413 FVUHNLQYDFXOQS-UHFFFAOYSA-N 443.486 2.964 30 1 IFEF C=C1C[C@@]23C=CC(=O)[C@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@H]2C[C@H]1C[C@H]3O 2356617596 KCPPASJQWABQQM-XMWOYYINSA-N 441.480 2.993 30 1 IFEF C=CC(C)(C)[C@]1(C[C@H](NC(=O)[C@H](O)Cc2ccccc2)C(=O)O)C(=O)Nc2ccccc21 2356617786 QZMIWNADYPPZTF-DFIYOIEZSA-N 436.508 2.652 30 1 IFEF C[C@]1(CCC(=O)Nc2c(O)ccc(C(N)=O)c2O)C(=O)C=C[C@]23C[C@@H]4C[C@@H](O[C@]4(C)C2)[C@@H]31 2356712692 KUDPXYYGDAJFNU-QWUILOTASA-N 440.496 2.634 30 1 IFEF CN1C[C@H](NC(=O)Nc2cccc(C#N)c2)C[C@H]1c1nc(-c2ccc3c(c2)OCO3)no1 2356874380 YVNHHEGFOPYJFA-SJORKVTESA-N 432.440 2.904 30 1 IFEF N/N=C(\N)c1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)CC1)CO2 29126538 UKPJDSIWDIDAMT-UHFFFAOYSA-N 440.503 2.825 30 1 IFEF O=C(C1CCC1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CCc3ccccc3)cc1)[C@@H]2CO 95797667 GZGLUPGNNREEHK-USZFVNFHSA-N 428.532 2.578 30 1 IFEF C[C@@H](O)C#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)c4ccc(F)cc4)C[C@@H]23)cc1 95873481 AVDDILSFBLOXQV-DNQHQPOYSA-N 436.527 2.623 30 1 IFEF CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)NCCc1ccncc1 1772653180 KGNYBYULAFTJGU-UHFFFAOYSA-N 426.484 2.875 30 1 IFEF C=C1c2ccoc2C[C@H]2[C@H]1[C@@H](O)[C@H](OC(C)=O)[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C 28970186 IHXOABPCUNFFPZ-FRZBIBBKSA-N 432.513 2.877 30 1 IFEF COCCc1sc(S(=O)(=O)/N=C(\O)Nc2cc(C(F)(F)F)cc(N)n2)cc1C 71331470 SRMKKUPSFXOFSN-UHFFFAOYSA-N 438.453 2.956 30 1 IFEF CCCN(C)C[C@@H]1Oc2cc(C#CC(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95700415 CXYJEUBPAMYUHN-IPJJNNNSSA-N 436.618 2.805 30 1 IFEF C=C1[C@@H]2C[C@]3([C@H](C[C@@H]2OC(C)=O)[C@@]24[C@@H](O)CC[C@@]5(C)CN(CC)[C@H]2[C@@H]3C[C@@H]54)[C@@H]1OC(C)=O 103110516 LBTGOQKCUJMQQK-QAFPZODHSA-N 443.584 2.933 30 1 IFEF Cc1cc(COc2cc(C(=O)N3CCC[C@@H](N(C)C)C3)nn2-c2ccc(C#N)cc2)on1 1772599721 CFTSISKJVGZBFM-LJQANCHMSA-N 434.500 2.786 30 1 IFEF C/C(=N\OCC(=O)O)c1ccc2nnc([C@H](C)c3c(F)cc4ncccc4c3F)n2n1 96170376 DAUMKQSIGKVWOT-ULKCJHMQSA-N 426.383 2.928 30 1 IFEF N#C[C@H](Cc1ccc(-c2ccc3c(c2)NC(=O)C3)c(F)c1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 220832453 GZBOPPMZTWXCEG-IPPNXFFKSA-N 436.462 2.818 30 1 IFEF CCCCCCCCCCCCCCCCOC[C@H](O)CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O 2356802241 RZWQUJQFHLIMQH-FSDTYVLISA-N 448.641 2.688 30 1 IFEF CCOC(=O)[C@H](C#N)[C@]1(C(=O)OCC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341372 XDKLAFWUOZCATM-LTMIRXACSA-N 441.411 2.895 30 1 IFEF COc1ccc(N2NC(C(=O)c3cccs3)=CC(=C3N=c4ccccc4=N3)C2=N)cc1 13125984 JXVCTEMJASJBOB-UHFFFAOYSA-N 427.489 2.990 30 3 IFEF C[C@@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2ccc(C#N)cc2F)C1 1772616077 RDTLMKXGKKJEKS-ZDUSSCGKSA-N 438.463 2.718 30 1 IFEF Cc1cc(C)cc(C(=O)N[C@@H](CSCCCC(=O)NO)C(=O)NCc2ccccc2)c1 26752565 ONMXMDMIWIQYTN-FQEVSTJZSA-N 443.569 2.737 30 1 IFEF CC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)OCc1ccccc12)C(=O)NC1(C#N)CC1 146320178 HBLWSGSCUSFXJE-KRWDZBQOSA-N 432.471 2.804 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nc(Br)cn2ncnc12 587891198 SAMDNTLARMCSAQ-UHFFFAOYSA-N 439.100 2.904 30 1 IFEF C=C(C)C(=O)OCC1=C([C@@H](C)CCCOC(C)=O)[C@@H](OC(C)=O)[C@H]2C(=C)C(=O)O[C@@H]2C1 238746413 VPJMROMQABPDGC-NHOOAETJSA-N 434.485 2.815 30 1 IFEF Cc1cc(COc2ccc(NC(=O)[C@H]3CCNC[C@@H]3C(=O)NO)cc2)c2ccccc2n1 13587724 VVYSJNRLNVGHLZ-SFTDATJTSA-N 434.496 2.792 30 1 IFEF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@H]1CN(C)Cc1ccccn1 95725890 KGZAQRCUJDLPFK-GLDPYIMESA-N 448.567 2.590 30 1 IFEF CCOc1ccc(C[C@H]2CC[C@H](C(=O)NO)C2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1 1772608549 GRVFWYWQDVOOCZ-HIFRSBDPSA-N 439.516 2.749 30 1 IFEF C[C@H](C=C[C@@H]1O[C@]1(C)[C@@H]1O[C@H](CC(=O)O)CC[C@@H]1C)C[C@@H]1O[C@@H]1[C@H](C)[C@H](O)[C@H](C)O 2356806508 VULMIWSIXLIOMO-AOTCNEDTSA-N 426.550 2.530 30 1 IFEF CC(C)CS(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 14971141 SLSHNBKPDGBYGO-HOTGVXAUSA-N 449.470 2.630 30 1 IFEF COC1=CC(=O)[C@]2(C=C1OC)OC[C@H]1Oc3c4c(cc(O)c3C(=O)[C@H]12)OC(C)(C)C=C4 45498687 ZBTGBOZTIJWBIP-ICPLQIHGSA-N 426.421 2.549 30 1 IFEF biogenic C[C@H](Nc1nc(N)nc(C(F)F)c1C#N)c1nc2c(F)cccc2c(=O)n1-c1cc[nH]n1 1772622624 MSTSSWHOYVJCBR-QMMMGPOBSA-N 441.377 2.602 30 1 IFEF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CCC(=CC(=O)N(C)CCO)[C@@H](C)C3=C(O)C(=O)[C@@H]12 2356741565 ZICKZZPBMOQRDF-RVLWTEMJSA-N 433.545 2.790 30 1 IFEF O=C(O)[C@@H]1CCC[C@@H]2c3ccccc3C[C@H](NC(=O)[C@H](S)Cc3ccccc3)C(=O)N12 3826224 RIWRWPXUDHZKIO-JSXRDJHFSA-N 438.549 2.775 30 1 IFEF COc1ccc(S(=O)(=O)N(Cc2ccccc2C(F)(F)F)[C@H](C)C(=O)NO)cc1 13440800 IZXUFYXXOLYFCX-GFCCVEGCSA-N 432.420 2.799 30 1 IFEF CC(=O)OCCN1C2=C(C(=O)Nc3ccccc3F)C(=O)CCN2c2ccc(F)cc21 13817184 KTJJOWYASWIBDE-UHFFFAOYSA-N 427.407 2.977 30 1 IFEF C(=N/NC1=NCCCN1)\c1c2ccccc2c(/C=N/NC2=NCCCN2)c2ccccc12 27559946 QXAZWDRIKVHWEM-CMNXJCJSSA-N 426.528 2.539 30 1 IFEF CCCCO[C@@H]1C[C@H](C(=O)NCCC#N)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 82199182 GTWKEEFKMKJUQW-RHSMWYFYSA-N 437.924 2.787 30 1 IFEF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@H]1CN(C)Cc1ccncc1 95726515 PZOVVHZKRXAXNY-IECBHUPTSA-N 448.567 2.590 30 1 IFEF O=C(c1ccccc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1 95795581 HLUMIGPJDFVQJK-ZWEKWIFMSA-N 436.511 2.898 30 1 IFEF CCS(=O)(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1 95875257 GTXMDGHBTNSPFJ-WXFUMESZSA-N 439.581 2.799 30 1 IFEF N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3ccc(F)c(F)c3)nn2)cc1 96283306 ITGGEZBXZCTHDU-RXVVDRJESA-N 436.466 2.656 30 1 IFEF C=C1C[C@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@H]2C[C@H]1[C@@H](O)C3 71318688 VABLHCSPDCPVNA-MDFKHGOCSA-N 441.480 2.993 30 1 IFEF Cc1cc(COc2ccc(S(=O)(=O)NC3(C(=O)NO)CCC3)cc2)c2ccccc2n1 1857641793 KFBAFQHSDVTTOZ-UHFFFAOYSA-N 441.509 2.829 30 1 IFEF CC(=O)O[C@H]1CC=C(C)C[C@H]2O[C@@H]([C@H]3[C@@H]2C(C)=C[C@@H](OC(C)=O)[C@@H]3[C@@]2(C)CO2)[C@@]1(C)O 2356412637 WPJGAKSDKDRTNB-YVHOUQGFSA-N 434.529 2.706 30 1 IFEF CC1(C)C(=O)C=C[C@]2(C)[C@@H]3CC[C@@H]4[C@H](c5ccoc5)OC(=O)[C@@H]5O[C@@]54[C@@]3(C)C(=O)C[C@]12O 2356724943 DQFUUFPVTMSJTC-QOFKINKISA-N 440.492 2.923 30 1 IFEF CCOC(=O)c1nn(C(=O)[C@@H](C)n2nc(C)c(Br)c2C)c(OCC)c1C#N 587875845 KJBPGNFNDIEQNR-LLVKDONJSA-N 438.282 2.807 30 1 IFEF CC(Cl)(Cl)[C@H](NC(=O)c1cc(F)cc(F)c1)N/C(=N/c1cccnc1)NC#N 13588847 UOHSXGWRHRNIMP-OAHLLOKOSA-N 427.242 2.957 30 1 IFEF O=C(CCCCC[C@H](NC(=O)c1ccccn1)C(=O)Nc1cccc2cccnc12)NO 28898936 KRTCYVKYLLHIIK-IBGZPJMESA-N 435.484 2.823 30 1 IFEF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C#N)CNC(=O)OC(C)(C)C 82065117 CNJHLJRIDZVDAO-ROUUACIJSA-N 432.521 2.861 30 1 IFEF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@H]1CN(C)C 95715622 AITITTTZVZVJLM-JKSBSHDWSA-N 443.569 2.555 30 1 IFEF C[C@@H](N=c1nc(-c2cncc(C(F)(F)F)n2)[nH]c(=N[C@H](C)C(F)(F)F)[nH]1)C(F)(F)F 1857654658 WRRBNOCENGULOH-PHDIDXHHSA-N 449.281 2.917 30 1 IFEF N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)N3CCCC3)c(=O)n3ccccc23)CC1 95563694 ASAKPTPDFNXOQN-UHFFFAOYSA-N 441.535 2.988 30 1 IFEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)CC(C)=CC[C@H](O)C(C)=CC[C@H](OC(C)=O)[C@]1(C)O[C@@H]21 2356428836 ZMIFBLJOMFWUCM-BYNLTHCKSA-N 448.512 2.543 30 1 IFEF Cc1cc2cc(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1 43019712 BQUXAJWDRCSKFN-IBGZPJMESA-N 436.516 2.583 30 1 IFEF in-vivo O=C1C(C2=N[C@H](C(=O)O)[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]23)=C(O)c2ccccc21 101929911 IKQRYDBQZGXJIW-ZQIUZPCESA-N 436.807 2.519 30 1 IFEF C=C[C@@](C)(CCC=C(C)C)O[C@@H]1O[C@H](COC(=O)C(C)=CC)[C@H](O)[C@@H](O)[C@@H]1OC(C)=O 2356544580 UPNKNNIPZSHPKK-OFCCBOOLSA-N 440.533 2.582 30 1 IFEF C=C(C)[C@@H]1C[C@]23CCCN2C(=O)[C@@]1(CC(=O)c1cc(N)c2c(c1)OC(C)(C)C=C2)NC3=O 238746848 UIISNHVHYMWNDZ-HDBFHEOPSA-N 435.524 2.852 30 1 IFEF C=C1C(=O)O[C@@H]2[C@H]1[C@H](OC(=O)C(=CC)COC(C)=O)[C@H](OC(C)=O)C(=C)[C@@H]1CC=C(C)[C@H]21 2356695224 XRBZRRJBCLEZDU-BPIQYHPVSA-N 444.480 2.589 30 1 IFEF C=CCc1ccc(O[C@@H](C)C(=O)NCCNC(=O)C2=CC(C)(C)NC2(C)C)c(OC)c1 40466388 KHBADMKWHUXDLN-INIZCTEOSA-N 429.561 2.510 30 1 IFEF CC(=O)Nc1ccc(Nc2nccc(-c3ccc(N4CCC[C@H]4C(N)=O)c(C#N)c3)n2)cn1 113826398 UVDGBQZYCWLDNX-FQEVSTJZSA-N 442.483 2.566 30 1 IFEF COc1ccc(-c2nn(-c3nc4ccc(S(N)(=O)=O)cc4s3)cc2/C=N/O)cc1 299841121 YBGCWXAQRGYGHV-AWQFTUOYSA-N 429.483 2.613 30 1 IFEF CC(=O)O[C@]1(C)C(=O)C2=CN(CCO)C(C=CC(C)=C[C@H](C)[C@@H](C)O)=CC2=C(Cl)C1=O 2356816744 DEJPZRICRUJCQX-JIQFQSSQSA-N 449.931 2.548 30 1 IFEF Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@@H](c2ccccc2)N2CCCC2=O)CC1 13833307 DJFOZVOJJFSISR-XZOQPEGZSA-N 431.540 2.853 30 1 IFEF Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](C#N)CC3)C2)c2cc(C(F)(F)F)ccc21 261189293 YMWLGNDIOUYMFZ-AKAXFMLLSA-N 434.466 2.887 30 1 IFEF CN1C(=O)C2=C(Nc3ccccc3)NN(CC#Cc3ccccc3)[C@@H]2N2C1=N[C@@H]1CCC[C@@H]12 653699480 XZDCITWKEDVEOM-ZFGGDYGUSA-N 438.535 2.573 30 1 IFEF C=CCNC(=O)[C@@H](N(CCCn1ccnc1)C(=O)c1cccnc1)C(Cl)(Cl)Cl 28953187 YXWRRTMRSWZWSA-OAHLLOKOSA-N 444.750 2.852 30 1 IFEF C[C@](O)(C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1C1CC1)c1ccccn1 215759204 IYAXSNKNLLDEHD-DEOSSOPVSA-N 432.455 2.712 30 1 IFEF C=C1C(=O)O[C@H]2[C@H]1C[C@@H]1O[C@@]1(COC(C)=O)CC/C=C(\C)[C@H](O)C/C=C(\C)[C@@H]2OC(C)=O 238739756 VSTYNZDFMUKSDB-HECIEFJESA-N 448.512 2.544 30 1 IFEF COc1ccc2ncc(C(=O)N[C@H]3C(C)(C)[C@H](Oc4ccc(C#N)c(C)n4)C3(C)C)n2n1 299814964 ACOVBETWSRFEDO-MEMLXQNLSA-N 434.500 2.925 30 1 IFEF CCCN(CCC)Cc1cn(-c2cc3c(cc2F)c(=O)c(C(=O)NO)cn3C2CC2)nn1 1911579824 CUXWNBHNKCFWPP-UHFFFAOYSA-N 442.495 2.797 30 1 IFEF N#Cc1cccc(CN[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccc(F)c5)n4)CO[C@@H]23)c1 2356863504 VGONYJADSPSZCX-WZYRSQIMSA-N 431.471 2.891 30 1 IFEF C#CC[C@H](NC(C)=O)C(=O)Nc1ccc2nc(SCCNC(=O)OCC=C)sc2c1 33385213 UDJQDHYXAVLAIR-INIZCTEOSA-N 446.554 2.767 30 1 IFEF CC(C)NC(=N)N/N=C\c1ccc2nc(-c3ccc(/C=N/NC(=N)NC(C)C)cc3)cn2c1 40496726 LSNLRXNNWYRMGP-HQGWEMSZSA-N 446.563 2.714 30 1 IFEF CCCCCCCCSC[S@](=O)C[C@H](C)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O 43226692 JCIKHRDKLSEILJ-JWNQJYPISA-N 443.635 2.689 30 1 IFEF N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3ccccc3Cl)C2=O)cc1 72174989 HPSGNYRPLZTKLH-NRFANRHFSA-N 433.899 2.987 30 1 IFEF CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3cncc(F)c3)n2)CC1 218407599 BCOBNUPXSHUHNW-UHFFFAOYSA-N 443.483 2.900 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-n2ncc(C(=O)O)n2)c1 587882106 LJRBPMFKCIZMPC-UHFFFAOYSA-N 429.263 2.983 30 1 IFEF CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccc(OC)cc23)C(=O)O)cc1 40976006 QBMRYLHKTSDMJW-OAQYLSRUSA-N 442.493 2.553 30 1 IFEF COc1ccccc1NC(=O)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1 95866244 PMXRCYBEGYOBAS-HWBMXIPRSA-N 445.519 2.660 30 1 IFEF C=C1[C@@H]2C[C@]3([C@@H]1OC(C)=O)[C@H]1C[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@]4([C@@H]1N(CC)C5)[C@@H]3C[C@@H]2OC(C)=O 169363384 LBTGOQKCUJMQQK-QWTFWCBGSA-N 443.584 2.933 30 1 IFEF NC(=O)N[C@@H](CC(=O)O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885118 WIJFDHJISNULMY-SFHVURJKSA-N 448.306 2.888 30 1 IFEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(=O)C(C)C)C[C@H](OC(C)=O)[C@]3(C)[C@H](OC(C)=O)[C@H]12 2356661727 NDMSWUKPDPLPAZ-LSRIVFCWSA-N 436.501 2.581 30 1 IFEF COc1cc2ncnc(N3CCN(/C(=N\Cc4ccc(C)cc4)NC#N)CC3)c2cc1OC 13491543 PUMMUEPZMBVCKU-UHFFFAOYSA-N 445.527 2.704 30 1 IFEF O=C(CC1CC1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#Cc3ccc(F)cc3)cc1)[C@@H]2CO 95798114 XPRXVHRXPFAXOR-MVERNJQCSA-N 432.495 2.523 30 1 IFEF C=CC(C)(C)[C@]12C[C@]3(OC)C(=O)NC(=Cc4c[nH]cn4)C(=O)N3[C@@]1(C)Nc1ccccc12 2356786379 APFORWQLUJNXEN-SMIHKQSGSA-N 433.512 2.747 30 1 IFEF C[C@@H](NS(=O)(=O)c1ccccc1)/C(O)=N/C1=NN=C(c2ccc(C#N)cc2)CS1 13864146 IIABJCHWKFZJBK-CYBMUJFWSA-N 427.511 2.689 30 1 IFEF CC(=O)Nc1cc(Nc2cc(Nc3cn(CCO)cn3)n3ncc(C#N)c3n2)ccc1C 96921695 VGGAHNIUPINIMY-UHFFFAOYSA-N 431.460 2.544 30 1 IFEF C=C[C@@]1(C)CC(=O)[C@@]23OC(=O)O[C@H]4CCC(C)(C)[C@H]([C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1)[C@@]43C 253637068 BYJALTOVRIVOOH-VCFQHMOWSA-N 436.501 2.702 30 1 IFEF O=C1CC[C@H](C(=O)N[C@@H](CCCCCS)C(=O)Nc2cccc(C(F)(F)F)c2)N1 299819723 CXRLQBYGPWEWJP-LSDHHAIUSA-N 431.480 2.898 30 1 IFEF C#CCNC(=O)C[C@@H]1C[C@H](C(C)C)[C@@H](CNS(=O)(=O)c2ccc(OC)cc2)C=C1C 2356311164 RJSHBESBPFDJHQ-NNMXDRDESA-N 432.586 2.968 30 1 IFEF C=C[C@](C)(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]21C)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O 2356658392 QVXVVPCDFSDCBD-BUKCMCJQSA-N 438.605 2.937 30 1 IFEF C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc2ccccc2c1 13840111 MVKXNUAZLQCMIS-AWEZNQCLSA-N 429.454 2.833 30 1 IFEF C[C@@H](O)C#Cc1ccc([C@@H]2[C@H]3CN(C(=O)Nc4ccccc4)CCCCN3[C@H]2CO)cc1 95877019 ONYAVZAYLWWDRV-SXPGVMETSA-N 433.552 2.876 30 1 IFEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 587089103 IZHYZUKSCRLICT-UHFFFAOYSA-N 442.240 2.892 30 1 IFEF C=C1[C@H]2CC[C@@]3(C=CC(=O)[C@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]3C2)[C@H]1O 2356528699 FHLUNOXZZMCXBM-CBYQWMLRSA-N 441.480 2.993 30 1 IFEF C=CCN=C[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O 2356696805 SCNQKMODOFQYOZ-DYPGKVCLSA-N 443.584 2.956 30 1 IFEF C=C1[C@@]2(C)C[C@@]34C5=CC(=O)OC(C)(C)C5=CC[C@@]3(C)[C@@]13C(=O)O[C@@H](C)[C@]31O[C@@]4(C)O[C@]21O 2356719310 UMKYYFZKSYATGO-AQNPCPRGSA-N 440.492 2.687 30 1 IFEF N#Cc1cccc(CN[C@@H]2CO[C@H]3[C@H]2OC[C@H]3Nc2nccc(-c3cccc(F)c3)n2)c1 2356863501 VGONYJADSPSZCX-BXXSPATCSA-N 431.471 2.891 30 1 IFEF CN1CCN(c2ccc(CCNC(=O)c3cnc(C#N)nc3NCC(C)(C)C)cc2)CC1 14972093 RZGXNMYCQHETTM-UHFFFAOYSA-N 435.576 2.531 30 1 IFEF CC(C)CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 95562624 MWDRVQPRAPNFKD-UHFFFAOYSA-N 443.577 2.539 30 1 IFEF CC(C)([C@]1(CC#N)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21)S(C)(=O)=O 963191393 HQAVFNGEPDXWKA-BDJLRTHQSA-N 438.855 2.890 30 1 IFEF CC[C@H](C)[C@H](NC(=O)[C@@H](S)c1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 11688097 XPWSZFKOKLYBED-DSYPUSFNSA-N 444.553 2.706 30 1 IFEF C[N+](C)(C)[C@@H](Cc1c[nH]c2c(O)cccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13431159 KOHUEEUANZYMSP-SFTDATJTSA-O 449.531 2.784 30 1 IFEF C=C([C@H](CC=C(C)C)OC(=O)/C(C)=C\C)[C@H]1[C@H](OC(C)=O)C(=O)[C@@]2(C)O[C@H]2[C@@H]1OC(C)=O 38992261 ZCWNIRCWJUACBO-UXZBDQJSSA-N 448.512 2.997 30 1 IFEF N#Cc1ccc(-c2nnn3c2CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC3)cc1 66098918 VVTZWLWLSASIAO-MRXNPFEDSA-N 440.429 2.536 30 1 IFEF O=C(C1CCCC1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#Cc3cccc(F)c3)cc1)[C@@H]2CO 95798400 NEISCXVYFLTMJD-USZFVNFHSA-N 446.522 2.913 30 1 IFEF N#C[C@H](Cc1ccc(-c2ccc3c(c2)CC(=O)N3)cc1F)NC(=O)[C@H]1N[C@H]2C[C@@H]1[C@@H]1C[C@H]21 219318951 BPBLBLWVDZTDMM-LADXIUKTSA-N 430.483 2.535 30 1 IFEF O=C(C1CCCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCc4ccccc4)cc3)[C@@H]2C1 95866755 AUZDSIUKMFHTTQ-WEWMWRJBSA-N 442.559 2.969 30 1 IFEF C=C1[C@H]2C[C@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2O)[C@@]3(C[C@]5(OC(=O)c2ccccc2)[C@H]67)[C@@H]1O 101126016 BHWWGOYSUKLJGC-FEUJDEDZSA-N 433.548 2.978 30 1 IFEF N#C[C@H](Cc1ccc(-c2cnn(C[C@H]3CCCO3)c2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 219314482 HMZMPMLDAMDPBI-YMBXHIRXSA-N 437.519 2.560 30 1 IFEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@H](OC(=O)C(=CO)COC(=O)C(=CC)CO)[C@H]12 2356504102 DRQVPDMXTIJNFK-QHAWAJNXSA-N 446.496 2.996 30 1 IFEF C=CC(C)(C)c1[nH]c2ccc(C[C@@H](O)C(C)(C)OC)cc2c1C=C1NC(=O)[C@@H](C)NC1=O 2356790884 GDCFGMRVMYKKLJ-JLTOFOAXSA-N 439.556 2.935 30 1 IFEF CC(=O)N(O)CCCP(=O)(OCC(=O)OC(C)(C)C)OCC(=O)OC(C)(C)C 73164052 LFGNVMVWEMVGPT-UHFFFAOYSA-N 425.415 2.524 30 1 IFEF C=CC(C)(C)c1[nH]c2c(C[C@H](O)C(C)(C)OC)cccc2c1C=C1NC(=O)[C@H](C)NC1=O 2356441141 GLTPMFUAKYLYRX-LIRRHRJNSA-N 439.556 2.935 30 1 IFEF COC(=O)Cn1nc(C#Cc2cc(Cl)ccc2OC)c([N+](=O)[O-])c1Br 587911734 OXXRTOXAPNSPSY-UHFFFAOYSA-N 428.626 2.789 30 1 IFEF O=C1C=CC(O)(c2cc3ccccc3n2S(=O)(=O)c2ccc(CCC(=O)O)cc2)C=C1 35323452 IFKRFYTWWSRICH-UHFFFAOYSA-N 437.473 2.778 30 1 IFEF O=C(NO)[C@]1(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)CCC2(CCNCC2)C1 299864267 RCSJFBBGCSVIIU-QHCPKHFHSA-N 444.553 2.837 30 1 IFEF COC(=O)c1n[nH]c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Br 587890511 KHBRMMMUZKJAQC-UHFFFAOYSA-N 445.100 2.976 30 1 IFEF CC1(C)OB(c2cccc([C@]3(CC#N)N[C@H](C(=O)O)Cc4cc(F)ccc43)c2)OC1(C)C 962915147 ASLJJBQYVRNBCP-RDPSFJRHSA-N 436.292 2.881 30 1 IFEF C=C1C(=O)O[C@H]2[C@H]1CCC(C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)=CCC[C@@]1(C)O[C@@H]21 1857628093 UVJGHBNCAGWRHH-GSRZOBFVSA-N 446.544 2.821 30 1 IFEF CCOC(=O)C(Cc1nc2c(n1C)C(=O)C(C)=C(C)C2=O)(C(=O)OCC)c1ccccc1 40392926 OBSWBDJYVALSPK-UHFFFAOYSA-N 438.480 2.742 30 1 IFEF N#Cc1cnccc1COc1cnc(N2C[C@H]3CC[C@H](C2)N3C(=O)OCC(F)(F)F)nc1 101677692 SFQBQYYGWHSCJC-HZPDHXFCSA-N 448.405 2.674 30 1 IFEF C[C@]12C=CC(=O)[C@@]3(C)[C@H]1[C@@H](OC2)[C@@H](O)[C@@]1(C)[C@]24O[C@@H]2C[C@H](c2ccoc2)[C@@]4(C)C[C@@H]2O[C@@]231 2356726112 XKZCOSQVKYJAFZ-ZOCWGOIUSA-N 438.520 2.999 30 1 IFEF COCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C\c1cccc(OC)c1 15979079 YMAKJOSGQZUPOZ-MXAYSNPKSA-N 428.452 2.832 30 1 IFEF N#Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3NC(=O)c3c[nH]ccc3=N)cc2c1 1857750089 FEHMNCBSHBJBEQ-GMAHTHKFSA-N 436.475 2.673 30 1 IFEF CC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3cc(C)ccc23)C(=O)O)cc1 38268907 HWVQOMWKUMBVQT-NRFANRHFSA-N 426.494 2.853 30 1 IFEF COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)NCCC#N)c1 104565437 GZLCNGYJYZZXJF-CTNGQTDRSA-N 443.544 2.914 30 1 IFEF COc1ccc(N2C3=C(C(=O)CC(C)(C)C3)[C@]3(O)C(=O)c4ccccc4[C@]23O)c(OC)c1 169549408 ZLNBYQCJYWOYBO-LOSJGSFVSA-N 435.476 2.940 30 1 IFEF Cn1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)c(C(F)(F)F)n1 219310458 ZEAZPEMJKLJBFP-KRXQYRFLSA-N 435.425 2.936 30 1 IFEF Cn1c(SCCCN2C[C@H]3CCN(c4ccc(C#N)cc4)[C@H]3C2)nnc1-c1cnccn1 653725071 ZKVBATRJUREUMS-NQIIRXRSSA-N 446.584 2.837 30 1 IFEF N#Cc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cnc1N1CC[C@H](O)C1 1772631566 FIDHGTSKGWEHJH-NRFANRHFSA-N 443.511 2.561 30 1 IFEF CC1(C)CC[C@H](O)[C@]2(C)[C@H]1[C@H]1C[C@@](C)(C#CCCC(=O)O1)[C@@]2(O)CCC1=CC(=O)OC1 2356371207 XEHOIKIJMIGFJG-NKVJMNAQSA-N 430.541 2.903 30 1 IFEF CC1CCN(C(=S)N/N=C/c2ccc(/C=C/c3ncc([N+](=O)[O-])n3CCO)cc2)CC1 40403371 DUTRXFBZCKENOQ-AKPQIEPNSA-N 442.545 2.894 30 1 IFEF N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3cccc(Cl)c3)C2=O)cc1 40420338 KYPUJSDJTKKTQO-NRFANRHFSA-N 433.899 2.987 30 1 IFEF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCCC3)cc2O[C@@H]1CN(C)C 95714494 FHGDTQUUOJREOP-SFYKDHMMSA-N 448.629 2.949 30 1 IFEF N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(NCC(F)(F)F)CC1 220962810 NMPNDDNICCVEFB-UHFFFAOYSA-N 439.417 2.963 30 1 IFEF Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cncc(Cl)c3[nH]2)cc1 586958657 KPPDKNANJSJRRY-UHFFFAOYSA-N 425.894 2.858 30 1 IFEF O=C(CC1CC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#Cc4ccc(F)cc4)cc3)[C@@H]2C1 95798108 XPRXVHRXPFAXOR-JCYRPKCISA-N 432.495 2.523 30 1 IFEF Cc1ncnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12 96176323 VXARTAIIYGQJAB-UHFFFAOYSA-N 445.429 2.603 30 1 IFEF COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@]21N=C(N)N(C[C@@H]2CCO2)C1=O 201261583 AJGBQGCTFZZUBM-VYAADSEWSA-N 433.552 2.721 30 1 IFEF COCCn1cc([C@@]2(c3ccccc3O)CC(=O)c3cc(C)cc(N)c3O2)cc(C#N)c1=O 587398873 IWHGRWNSNBMIHD-RUZDIDTESA-N 445.475 2.872 30 1 IFEF CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@]3(Cl)[C@H](O)C[C@]21C 253749842 HTJFRKHNCHTUNL-MCHRFJOXSA-N 438.948 2.714 30 3 IFEF C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4ccc(C#N)cc4)CC3)cc2)CCN1 34850410 AYNJWTFRFLRQPL-FQEVSTJZSA-N 431.584 2.998 30 1 IFEF O=C(O)CS(=O)(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587895417 FTDNVUNZHDPNBK-UHFFFAOYSA-N 440.304 2.562 30 1 IFEF N#Cc1ccc([C@@]23Oc4cc(Cl)cnc4[C@]2(O)[C@H](O)[C@H](CO)[C@H]3c2ccccc2)cc1 1911575243 FXDLRRSTFWBPBL-GRAZHTGVSA-N 434.879 2.849 30 1 IFEF N#Cc1ccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)C5CCCC5)C[C@@H]34)cc2)cc1 95797758 KPVMOVGGDQJZPM-SONWIMMPSA-N 429.520 2.913 30 1 IFEF N#Cc1ccc(S(=O)(=O)N2CC(O)(COc3ccc(C#N)c(Cl)c3)C2)c(Cl)c1 169330773 VVYGHUBRSQVTBT-UHFFFAOYSA-N 438.292 2.551 30 1 IFEF N#Cc1cc(N2CCN(CC[C@H]3CC[C@H](NC(=O)CN)CC3)CC2)cc(C(F)(F)F)c1 299818971 BRSSDADOMRUGSY-RUCARUNLSA-N 437.510 2.723 30 1 IFEF NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2[C@@H]1SC(=Nc1ccc(Cl)cc1)N2Cc1ccccc1 2356459355 JFGCKJWZZIZXFI-HVMFNXBNSA-N 431.945 2.541 30 1 IFEF CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)C[C@H](OC(C)=O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356558565 DDXNRWVNXHYORA-AXMWRYOISA-N 446.540 2.779 30 1 IFEF CC(=O)N1CCN(C(=O)c2cnc(N3CCC(C)CC3)nc2-c2ccc(C#N)cc2)CC1 82158667 NHGJVUABYZLGAQ-UHFFFAOYSA-N 432.528 2.556 30 1 IFEF CC1=CC[C@@]23OC(C)(C)[C@H](O)C=C2C(=O)c2c(cc(O)c(c2O)CC(CO)=CC1)C3=O 2356683925 HFBASMIVABLIAD-HOYKHHGWSA-N 426.465 2.513 30 1 IFEF C=CCNC(=O)N(CCC[C@H](NC(C)=O)C(=O)NCc1ccccc1)Cc1ccccc1 5811114 JXNKMYSKOOGGAH-QHCPKHFHSA-N 436.556 2.986 30 1 IFEF O=C[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 25985212 JUTKGBPAHJLHPE-JTHBVZDNSA-N 436.533 2.503 30 1 IFEF C=CCC(=O)Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)C[C@H](Cc1ccccc1)N2 82205647 XGFNVOXGFKZWBD-IBGZPJMESA-N 434.471 2.749 30 1 IFEF N#Cc1cccc(CN2CCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)c1 95584936 CBCOLKMUKHAUET-UHFFFAOYSA-N 434.584 2.925 30 1 IFEF CCS(=O)(=O)NCc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H](NC1(C#N)COC1)CC2 144566184 OMVSGQGOIYFSOD-XZOQPEGZSA-N 439.581 2.649 30 1 IFEF CN1C(C(=O)/C=C/c2cn(-c3ccc(F)cc3F)nn2)=C(O)c2ccccc2S1(=O)=O 653759982 YYMRWNUTMYWFNB-VQHVLOKHSA-N 444.419 2.689 30 1 IFEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(=O)C(C)C)C[C@H](OC(C)=O)[C@]3(C)[C@H](OC(C)=O)[C@@H]12 2356661729 NDMSWUKPDPLPAZ-VZEKQOJSSA-N 436.501 2.581 30 1 IFEF C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1 27557446 FWTVBZGJHOZSQP-LLVKDONJSA-N 447.391 2.698 30 1 IFEF CCOC(=O)Cn1cc(CN(C2=CC(=O)c3ccccc3C2=O)c2cccc(OC)c2)nn1 299828315 UMJGLIACYZVIQL-UHFFFAOYSA-N 446.463 2.820 30 1 IFEF NC(=O)c1[nH]c(=Nc2ccc3ccccc3c2)sc1NC(=O)C#CCCCn1cncn1 473179104 RGXVGKCMCNJIBL-UHFFFAOYSA-N 445.508 2.575 30 1 IFEF FC1(F)CC(N=c2nc(-c3ccnc(C(F)(F)F)n3)[nH]c(=NC3CC(F)(F)C3)[nH]2)C1 1857774830 YXRZGIVPZUGDBI-UHFFFAOYSA-N 437.323 2.610 30 1 IFEF N#CCSc1nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c2nc3ccccc3n12 2970635 MYUCPCJDLCLXDA-UHFFFAOYSA-N 444.520 2.989 30 3 IFEF Nc1ccc2c(c1)CN(S(=O)(=O)c1ccc(-c3ccc(F)cc3)cc1)[C@H](C(=O)NO)C2 1489013 BYJSIHNQXBCYBX-NRFANRHFSA-N 441.484 2.696 30 1 IFEF Cc1cc(COc2ccc(N3[C@H](C(=O)NO)CCCS3(=O)=O)cc2)c2ccccc2n1 28570889 XVLVIDNHSWHJBN-NRFANRHFSA-N 441.509 2.926 30 1 IFEF C/C=N/O[C@@H](c1nc(OC)cc(OC)n1)c1ccccc1NS(=O)(=O)C(F)(F)F 103181220 ASTRMYDEUYPQSF-SDUREPFSSA-N 434.396 2.867 30 1 IFEF COc1ccc2c(c1OC)C(=O)N(O)/C2=C\c1c(CCN(C)C)cc2c(c1OC)OCO2 238749406 XSMVIIOWILDKPS-WJDWOHSUSA-N 442.468 2.888 30 1 IFEF O=C1[C@@H]2CC[C@@H]3C(=NOCc4ccccc4)C[C@H](O)[C@H](O)[C@@H]3[C@H]2C(=O)N1C1CCCCC1 254019627 YUVOWQUXQQXCGB-IPMRPHAHSA-N 440.540 2.645 30 1 IFEF C=C([C@H](CC=C(C)C)OC(=O)/C(C)=C\C)[C@@H]1[C@H](OC(C)=O)C(=O)[C@]2(C)O[C@@H]2[C@@H]1OC(C)=O 257755174 ZCWNIRCWJUACBO-BRZULJKGSA-N 448.512 2.997 30 1 IFEF endogenous,in-man C=CCn1c(=O)/c(=C/c2ccc(Cl)cc2)s/c1=C(\C#N)c1nnc2n1CCCCC2 13152674 PEYAGRSJMVASMD-IMWYKSJCSA-N 437.956 2.618 30 3 IFEF CC(C)(C)OC(=O)NC[C@@H]1CCCN(C(=O)[C@@H]2CCC(=O)N2Cc2ccc(C#N)cc2)C1 169340886 YGKFCNKOAAXSLO-PMACEKPBSA-N 440.544 2.813 30 1 IFEF COC(=O)[C@H](NC(=O)O[C@@H]1CC[C@]2(CO2)[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@@H]1OC)C(C)C 45290503 GPOOYCMZMSDEPP-QTUCHGCSSA-N 439.549 2.987 30 1 IFEF CCC(F)(F)C(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CC1 222092620 NQPYYCVEVAEQQL-UHFFFAOYSA-N 449.437 2.536 30 1 IFEF CCOC(=O)O[C@H](C)O[P@@](=O)(CCCN(O)C(C)=O)O[C@H](C)OC(=O)OCC 254102270 LSNFNCHCGMFVLR-BBUILTEJSA-N 429.359 2.879 30 1 IFEF Cn1c(=O)n(C)c2cc(C(=O)O)c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21 587886356 NVMCNXQROJUXOW-UHFFFAOYSA-N 446.290 2.592 30 1 IFEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)[C@H](O)C[C@](C)(OC(C)=O)[C@H]23)[C@@](C)(OC(C)=O)CC[C@@H]1O 2356415989 DRGNCJVGVLURDB-IFWYHLFJSA-N 438.561 2.768 30 1 IFEF N#Cc1c2n(c3c(N4CCN(CCc5ccccc5[N+](=O)[O-])CC4)ncnc13)CCCC2 13559629 USKQGKRNBFGHEJ-UHFFFAOYSA-N 431.500 2.912 30 1 IFEF COc1cc([N+](=O)[O-])c(OC)cc1-c1nc2sc(Cl)cn2c1/C=N\NC1=NCCN1 29133384 OTUXQYOAHKZXED-YXSASFKJSA-N 449.880 2.524 30 1 IFEF C=C1CC[C@@H]2[C@@](C)(CO)[C@H](OC(=O)/C(C)=C\C)[C@@H](O)C[C@@]2(C)[C@@H]1CC/C(=C/CO)CO 238762886 HSXUJQHHXAMJKI-ZQIHCRGNSA-N 436.589 2.908 30 1 IFEF C=CCOC(=O)c1cccc(COC[C@@H](C#N)N2C(=O)N[C@@H](Cc3cccc(C)c3)C2=O)c1 621429232 KFLNOSRBHITYBL-YADHBBJMSA-N 447.491 2.910 30 1 IFEF C=C1C[C@H](OC(=O)C(=CCO)COC(=O)C(C)=CC)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2C(C)=CC[C@H]12 2356415821 XZUPRNIANOZBMY-OQEHDIDLSA-N 442.508 2.966 30 1 IFEF C=C1[C@H]2CC[C@@]3(C=CC(=O)[C@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@H]3C2)[C@H]1O 2356528700 FHLUNOXZZMCXBM-ZOMIXKJBSA-N 441.480 2.993 30 1 IFEF CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1 26668983 RZIOSGXPNNBJBD-RTWAWAEBSA-N 425.529 2.588 30 1 IFEF CC(C)NC(=N)NN=Cc1ccc(-c2cn3cc(C=NNC(=N)NC(C)C)ccc3n2)cc1 27431077 LSNLRXNNWYRMGP-UHFFFAOYSA-N 446.563 2.714 30 1 IFEF C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](COC(=O)CC(C)C)[C@@H](O)[C@H](O)[C@H]1OC(C)=O 238760352 GBNLDNPJKZHCFY-VEXRKGFWSA-N 442.549 2.662 30 1 IFEF CC(CCN1CCCc2nc(C)c(C)cc21)=NO[C@H](C)c1cn([C@@H]2COC[C@@H]2O)nn1 254016446 JLEQORXXZYRQSC-YHYVQYDKSA-N 428.537 2.519 30 1 IFEF CNC[C@@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95727504 VNHNQUNRUKVIBW-HMFYCAOWSA-N 434.602 2.606 30 1 IFEF O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1 95871372 YORUPHVPWNKMQH-WPFOTENUSA-N 433.483 2.790 30 1 IFEF NS(=O)(=O)c1ccc(-n2nc(-c3ccc(Cl)cc3)cc2C2=CC(=O)C=CC2=O)cc1 103277854 DRJABONNZWUMCN-UHFFFAOYSA-N 439.880 2.932 30 1 IFEF CC1=C2C[C@]3(N[C@H](C(=O)O)Cc4cc(C)c(O)cc43)C(=O)C=C2Oc2cc(O)c(O)cc21 963473114 RCVAAFUQCZGZOZ-UPCLLVRISA-N 435.432 2.629 30 1 IFEF C=C1CC[C@H]2[C@@](C)(CO)[C@@H](OC(=O)C(C)=CC)[C@@H](O)C[C@]2(C)[C@H]1CCC(=CCO)CO 2356681847 HSXUJQHHXAMJKI-GZNGGQNASA-N 436.589 2.908 30 1 IFEF CN(C)c1cc(Cc2ccc(C(=O)N[C@@H]3CCOC[C@@H]3C(=O)NO)cc2)c2ccccc2n1 28821965 NNFVDZPMKBJSBI-RBBKRZOGSA-N 448.523 2.532 30 1 IFEF CS(=O)(=O)Nc1ccc(-c2coc3cc(C#Cc4cc[nH]c(=O)c4)ccc3c2=O)cc1 169700848 SDXFGKHDKBQKRY-UHFFFAOYSA-N 432.457 2.920 30 1 IFEF N#C[C@H]1C[C@@H](NCC(F)(F)F)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccnc(F)c2)n1 221222332 UKXFUWAFSDTUMO-SUNKGSAMSA-N 425.390 2.645 30 1 IFEF COc1ccc(-c2cc(=O)oc3cc(OCC(=O)N=C4N=c5ccccc5=N4)ccc23)cc1 2356850939 QCENVCNFAQVLTC-UHFFFAOYSA-N 439.427 2.683 30 1 IFEF COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)C[C@H]2CCCO2)c(O)c1 12491010 ZBEOXDOMNQUUKS-TZZQJPOUSA-N 444.528 2.596 30 3 IFEF C=CCN1CCC[C@H]1CNC(=O)c1cc(I)cc(OC)c1OC 28876493 YSQJEBUGELTUQM-ZDUSSCGKSA-N 430.286 2.689 30 1 IFEF CCC(=O)N(C)C[C@H]1Oc2ncc(C#CCC(C)C)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95711809 VNHCXTAMNXCBMO-BBTUJRGHSA-N 429.561 2.568 30 1 IFEF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCCC3)cc2O[C@H]1CN(C)C 95714493 FHGDTQUUOJREOP-YYDVJCTNSA-N 448.629 2.949 30 1 IFEF N#Cc1cnccc1COc1cnc(N2C[C@@H]3CC[C@@H](C2)N3C(=O)OCC(F)(F)F)nc1 101677688 SFQBQYYGWHSCJC-HOTGVXAUSA-N 448.405 2.674 30 1 IFEF C=C(CN1CCOCC1)C(=O)Nc1cccc(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1 225209554 CYOBKFJFHUOJLI-UHFFFAOYSA-N 435.484 2.629 30 1 IFEF C=C1CC[C@H]2[C@](C)(CCC[C@@]2(C)CO)[C@H]1CO[C@H](C(=O)OC)[C@H](CC(=O)O)C(=O)OC 238743704 FCYLLGSBJNTSAP-GEPZDVBESA-N 440.533 2.580 30 1 IFEF C[n+]1c2ccccc2c(/C=N\NS(=O)(=O)c2ccc(O)c(C(=O)O)c2)c2ccccc21 5883661 YTNXVCYFRDFULB-UHFFFAOYSA-O 436.469 2.534 30 1 IFEF Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@H](c2ccccc2)N2CCOC2=O)CC1 13833262 CETMEQRKGQVKGS-YADHBBJMSA-N 433.512 2.683 30 1 IFEF CCCCO[C@@H]1C[C@H](C(=O)NCCC#N)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 82199206 SMPFETICUHZVEI-WOJBJXKFSA-N 445.560 2.843 30 1 IFEF Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(CCCCO)O[C@@H]1C)C3 85594174 BHMANUCCHDFTFH-GOYXPVIASA-N 432.469 2.752 30 1 IFEF biogenic,in-vitro C[C@@H]1CC[C@@H]2N(C[C@@H]3[C@H]([C@H](O)C[C@@]4(O)[C@H]5CCC6=CC(=O)CC[C@@]6(C)[C@@H]5C[C@H]34)[C@@]2(C)O)C1 257776104 ZKKWMLFTHMABAU-VKCQYWRASA-N 443.628 2.921 30 1 IFEF C#CCNC(=O)C[C@@H]1C[C@H](C(C)C)[C@H](CNS(=O)(=O)c2ccc(OC)cc2)C=C1C 2356311162 RJSHBESBPFDJHQ-CNNODRBYSA-N 432.586 2.968 30 1 IFEF C=C1C(=O)O[C@@H]2[C@@H]3C(C)=C(Cl)C(=O)C3=C(C)C[C@H](OC(=O)C(=CC)COC(C)=O)[C@H]12 2356546700 QEJGDCYPSZBZMO-REGYPHIPSA-N 434.872 2.937 30 1 IFEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)O[C@@H]3O)CC(=O)[C@H]21 2356574990 WQQMELKXAHNDSO-KRTNBZNMSA-N 442.552 2.968 30 1 IFEF Cc1ccc(S(=O)(=O)/N=C2\NC(=O)/C(=C/c3ccc(N4CCOCC4)cc3)S2)cc1 28888783 OAJXMFWODQHQAT-RGEXLXHISA-N 443.550 2.780 30 1 IFEF N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c(-c3ccncc3)c[nH]c2c1=O 84616625 YWQJGNYVLQDILG-LJQANCHMSA-N 425.496 2.634 30 1 IFEF CS(=O)(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3NC4CCC3CC4)cc2)cc1 169709122 AOJJBOPIQYRTLE-JRJYRQGGSA-N 437.565 2.839 30 1 IFEF Cc1cc(COc2ccc(N3CC[C@H]([C@@H](C(=O)NO)N(C)C)C3=O)cc2)c2ccccc2n1 13490345 LKSPKYMQSGHZEA-GGAORHGYSA-N 448.523 2.911 30 1 IFEF Cc1ccc(S(=O)(=O)/N=C2\NC(=O)[C@@H](Cc3ccc(Br)o3)S2)cc1 28888561 KCWOUGUMIFBRLN-GFCCVEGCSA-N 429.317 2.870 30 1 IFEF CC(C)CON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N([C@@H](C)c3ccccc3)C(=O)[C@H]12 254005551 FKTMMRPUBKKEBV-QDQRYHDESA-N 428.529 2.529 30 1 IFEF O=C(N[C@@H](Cc1ccccc1)/C(CCC(=O)N1CCC[C@H]1C(=O)O)=N/O)c1ccccc1 28098669 PNJGXGZUEYIKJG-ZSNCHUIHSA-N 437.496 2.714 30 1 IFEF N#Cc1ccc(COC(=O)[C@H]2C[C@]3(CN2)C(=O)Nc2ccccc23)cc1Br 95579138 DJYALAFSFGHFLN-YLJYHZDGSA-N 426.270 2.616 30 1 IFEF in-vitro CCc1ncnc(-c2ccc(C(=O)N(C)CCCO)c(F)c2)c1C#Cc1ccc(N)nc1 148384136 LHSZSFCGMVMSQY-UHFFFAOYSA-N 433.487 2.677 30 1 IFEF C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)[C@@H](n3cc(CCc4ccccc4)nn3)CC(=O)[C@@]21C 169351055 DXBZOTFGSOZTOL-VSFBCSFASA-N 435.524 2.842 30 1 IFEF COC(=O)N1CCN(Cc2cccc([C@@H](CC#N)Nc3nc4ccc(C)nc4[nH]3)c2)C(=O)C1 1772625093 SYNLBHMNOUFWPH-GOSISDBHSA-N 447.499 2.744 30 1 IFEF Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@](O)(c2ccccc2)c2cccnc2)CC1 13833205 IGDPZQCLVSGOAP-RSXGOPAZSA-N 441.535 2.820 30 1 IFEF N#Cc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1 40915779 JKPZBEPEWQIJPK-UHFFFAOYSA-N 438.336 2.941 30 1 IFEF Cc1cc2cc(N/C(=N\C#N)N[C@@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1 43019709 BQUXAJWDRCSKFN-LJQANCHMSA-N 436.516 2.583 30 1 IFEF CO[C@](C(=O)O[C@H]1C[C@](C)(O)C(=O)C=C1C=CC(C)(C)O)(c1ccccc1)C(F)(F)F 2356674186 YORFJEVPXISZOW-NDXORKPFSA-N 442.430 2.980 30 1 IFEF COC(=O)CCCC1=CC2=CC(=O)[C@@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CO1 8860693 ZZAMHVYOFWQMFW-XMMPIXPASA-N 448.431 2.765 30 3 IFEF O=C(C1CCC1)N1CCCCN2[C@H](C1)[C@H](c1ccc(C#CC3(O)CCCC3)cc1)[C@@H]2CO 95875520 MUNJTUOUULIUGC-DSITVLBTSA-N 436.596 2.894 30 1 IFEF C=C(C)C(=O)Nc1cccc(Sc2c(OC)nc(N3CCN(C)CC3)nc2OC)c1 103254919 FVDGYPJMXFFTNW-UHFFFAOYSA-N 429.546 2.911 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2[nH]c(=O)c(=O)[nH]c2c(F)c1F 587895289 FCEDHURQGPOQPY-UHFFFAOYSA-N 438.217 2.512 30 1 IFEF CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@@H]2O)[C@H](C)C[C@@H](C)C(=O)C=C[C@H]1C 2356639129 FSUYLKHEACAPTQ-MGYWTPDDSA-N 439.593 2.851 30 1 IFEF Cn1c(SCCCN2C[C@@H]3CCN(c4ccc(C#N)cc4)[C@H]3C2)nnc1-c1cnccn1 653725072 ZKVBATRJUREUMS-RXVVDRJESA-N 446.584 2.837 30 1 IFEF Cc1cc(COc2ccc(C[C@@H]3[C@H](C(=O)NO)CCS3(=O)=O)cc2)c2ccccc2n1 28570434 BZIUKEPVFXHVPZ-IFMALSPDSA-N 440.521 2.973 30 1 IFEF CSC(=S)[C@@H](C#N)C(=O)N1NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 169306420 HFQCUSJHMOGWQF-KQGQHFIGSA-N 447.541 2.740 30 1 IFEF C=CC/C=C\Cc1csc(C(C)(C)[C@H](O)C/C=C\[C@@](O)(CO)CCNC(=O)OC)n1 238766127 RLXUGGXKLZEBBM-BBOZUSSSSA-N 438.590 2.872 30 1 IFEF COC1=CC(=O)[C@]2(C=C1OC)OC[C@H]1Oc3c4c(cc(O)c3C(=O)[C@@H]12)OC(C)(C)C=C4 2356560439 ZBTGBOZTIJWBIP-HFXUHXBXSA-N 426.421 2.549 30 1 IFEF CC(C)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N[C@H](C=O)Cc1c[nH]c2ccccc12 13493510 JWYNJSOQVDLZNK-UWJYYQICSA-N 445.516 2.536 30 1 IFEF CO/N=C\c1cccnc1N1CCN(CCCCN2C(=O)SC3(CCCC3)C2=O)CC1 27704373 SULWINHUDLUHEP-ULJHMMPZSA-N 445.589 2.972 30 1 IFEF C[C@@H](O)C#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(C(=O)c4ccc(F)cc4)C[C@@H]23)cc1 95873469 AVDDILSFBLOXQV-XELASAAXSA-N 436.527 2.623 30 1 IFEF C[C@H]1C[C@]2(CC[C@@H]1O)Cc1ccc(C#N)cc1[C@]21NC(=N)N(CC2CC(F)(F)C2)C1=O 473197881 KMTXZBNDTKKPKF-RBGITZSBSA-N 428.483 2.889 30 1 IFEF CCOc1cc2oc(=O)c(-c3nc4nc(C#N)c(C#N)[nH]c-4n3)cc2cc1Br 586999726 HKKVXIJFSABQBU-UHFFFAOYSA-N 437.213 2.982 30 1 IFEF CS(=O)(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(=O)O)c1 587896781 UOHNVOHRZHORGH-UHFFFAOYSA-N 440.304 2.806 30 1 IFEF COc1ccc([C@]2(c3c[nH]c(C(=O)N=CN(C)C)c3)NCCc3nc4ccccn4c32)cc1 962984585 DYCRVMIJVUWAOP-RUZDIDTESA-N 442.523 2.839 30 1 IFEF C=CC(C)(C)c1[nH]c2ccc(C[C@H](O)C(C)(C)OC)cc2c1C=C1NC(=O)[C@@H](C)NC1=O 2356790886 GDCFGMRVMYKKLJ-VLIAUNLRSA-N 439.556 2.935 30 1 IFEF N#C[C@@H]1CN(Cc2cccnc2F)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1 204993907 RNGKFCZUANNDIX-DNVCBOLYSA-N 437.454 2.986 30 1 IFEF C=C1[C@@]2(C)C[C@]3(C(C)=O)C4=C([C@H]5C[C@@]3(C)[C@@]13C(=O)O[C@@H](C)[C@@]3(O5)C2=O)C(C)(C)OC(=O)C4 2356574061 LPEQDJJHXQNPMW-ULYAJZBSSA-N 440.492 2.612 30 1 IFEF C[C@H](C(=O)O)N(Cc1ccccc1[N+](=O)[O-])/C(O)=N/S(=O)(=O)c1ccc(Cl)cc1 26375843 HXEMIYGPQJHYER-LLVKDONJSA-N 441.849 2.826 30 1 IFEF CCOC(=O)COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)C[C@@H]2O)cc1 40753742 OGAZUDFIACIALS-KRWDZBQOSA-N 442.464 2.899 30 1 IFEF CC(C)CC#Cc1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)Cc4ccccc4)C[C@@H]23)cc1 95797810 CBPOMNGUZLMSSN-NLJOTIRTSA-N 430.548 2.824 30 1 IFEF Cn1cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@H]5C[C@@H]4[C@@H]4C[C@H]54)c(F)c3)cc2n1 219320009 OIWYRYIPQPDPIM-XJMWNJKVSA-N 429.499 2.927 30 1 IFEF O=C(CCCCCCC(=O)Nc1nnc(-c2ccc(N3CCOCC3)cc2)s1)NO 299831189 DMWVMQHFEBZGDB-UHFFFAOYSA-N 433.534 2.826 30 1 IFEF CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@@H](C)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 2356310821 OGDQCSZNJSAJKD-NMWNCNJZSA-N 436.520 2.691 30 1 IFEF COc1cccc(C=NN2CC(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)c1OC 2356662160 DTAZCQOIBMTXLK-DEOSSOPVSA-N 432.480 2.661 30 1 IFEF CC1(C)C(=O)C=C[C@]2(C)[C@@H]3CC[C@@H]4[C@H](c5ccoc5)OC(=O)[C@@H]5O[C@@]54[C@@]3(C)C(=O)C[C@@]12O 2356724941 DQFUUFPVTMSJTC-INAAYMCOSA-N 440.492 2.923 30 1 IFEF CC(C)(C)OC(=O)N[C@H](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO 26650832 VNVKXUSHBXIMRF-QGZVFWFLSA-N 436.486 2.651 30 1 IFEF C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cc(Cl)ccc1Cl 27556478 XFMKZLKYMAYVAS-SNVBAGLBSA-N 448.284 2.986 30 1 IFEF CCCCCCCCCCCCn1cc[n+](CC(O)(P(=O)(O)O)P(=O)(O)O)c1 95589173 FVSSRPIVFWAJLK-UHFFFAOYSA-O 441.422 2.698 30 1 IFEF CN(O)C(=O)Cc1ccc(CC(=O)C2c3cccc(O)c3C(=O)c3c(O)cccc32)cc1 602966 FVJUKGHGMMHNHD-UHFFFAOYSA-N 431.444 2.976 30 1 IFEF COc1cccc(-c2nc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)cc(N)c2C#N)c1 38145065 RVPVTOKNUYGICG-UHFFFAOYSA-N 436.493 2.545 30 1 IFEF O=C(NO)c1ccc(Cn2c(=O)n(CCc3cccc(F)c3)c(=O)c3ccccc32)cc1 1857544295 YPSQQRVXHGHJKA-UHFFFAOYSA-N 433.439 2.712 30 1 IFEF COC(=O)c1c(C)cc2c(c1OC(C)=O)C(=O)C1=C(OC(C)(C)C=C1OC(C)=O)C2=O 2356724999 GJGDGSYOMYIVFQ-UHFFFAOYSA-N 428.393 2.596 30 1 IFEF Cc1cc2ccccc2c(=O)n1C/C(O)=N/CC(=O)N1CCN(c2ccc(F)cc2)CC1 3620337 NPZCFUHIYUEQDB-UHFFFAOYSA-N 436.487 2.754 30 1 IFEF C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1ncco1 11688040 BZTWELLPCHJZLB-OTWHNJEPSA-N 427.501 2.945 30 1 IFEF C[C@H](NS(=O)(=O)c1ccccc1)/C(O)=N/C1=NN=C(c2ccc([N+](=O)[O-])cc2)CS1 13864134 UVGAWIJNBYCHSP-LBPRGKRZSA-N 447.498 2.725 30 1 IFEF CC(C)C[C@H](NC(=O)c1cc(Br)cc(Br)c1)C(=O)NCC#N 82065180 UFYYFHOHTBHINY-ZDUSSCGKSA-N 431.128 2.996 30 1 IFEF COc1cc([C@@H]2c3cc4c(cc3/C(=N\O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC 103209359 ZHYFWOJSSHWJMP-FZOALXSDSA-N 427.409 2.554 30 1 IFEF N#Cc1nc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2nc1C#N 586962728 YRWVPEFZIBQHKJ-BVGQSLNGSA-N 433.497 2.791 30 1 IFEF Cn1ccnc1SCC1=CC(=O)[C@@]2(CO1)N[C@H](C(=O)C(F)(F)F)Cc1ccccc12 962714972 SLYHFLZPFUZJKK-KXBFYZLASA-N 437.443 2.537 30 1 IFEF C=CC(C)(C)c1[nH]c2ccc(C[C@@H](O)C(C)(C)OC)cc2c1C=C1NC(=O)[C@H](C)NC1=O 2356790885 GDCFGMRVMYKKLJ-VBKZILBWSA-N 439.556 2.935 30 1 IFEF O=C1C(Br)=CC(Br)=C/C1=C\NNC(=S)N[C@H]1C[C@@H]2C=C[C@H]1C2 13118540 ZPPOXTVFCCNOFC-ASBOVBJOSA-N 445.180 2.944 30 1 IFEF Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@@H](c2ccccc2)N2CCOC2=O)CC1 13833263 CETMEQRKGQVKGS-FCHUYYIVSA-N 433.512 2.683 30 1 IFEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)CCN2CCC[C@@H](N)C2)cc1 587918020 XUUUTIOJQXGWLV-HXUWFJFHSA-N 432.973 2.945 30 1 IFEF COC1=CC(=O)C2=C(C1=O)[C@H](c1cc(OC)c(OC)cc1OC)[C@H](C)[C@](C)(OC)[C@H]2OC 2356733125 WOHCNRWBQRIZMB-UGDHWOARSA-N 446.496 2.845 30 1 IFEF CN1CCN(c2ccc(Nc3ncc(C#N)c(Nc4ccccc4C(N)=O)n3)cc2)CC1 52996403 CMHUUCSQZYWFET-UHFFFAOYSA-N 428.500 2.686 30 1 IFEF Cn1nc(Cc2cccs2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccc(C#N)c1)CC3 82196112 VLKPHNSAELSUMA-UHFFFAOYSA-N 429.505 2.984 30 1 IFEF C[C@](CCc1ccc(-c2ccc(-c3cc(CO)no3)cc2)cc1)(C(=O)NO)S(C)(=O)=O 112935880 AFBRUGUOALHDIE-QFIPXVFZSA-N 444.509 2.742 30 1 IFEF N#Cc1ccccc1Cn1c(N2CCC[C@H](N)C2)nc2c1C(=O)N(Cc1ccccc1)C2=O 14953921 FGFYGPDMGRTRAO-FQEVSTJZSA-N 440.507 2.527 30 1 IFEF OC[C@@H]1[C@H](c2ccc(C#CC3(O)CCCC3)cc2)[C@H]2CN(Cc3cncnc3)CCCCN12 95877314 XBLMBZLFERXHHT-TWJOJJKGSA-N 446.595 2.558 30 1 IFEF CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N1CCC[C@H](N)C1 653813292 GRYREHYYNMWLNZ-INIZCTEOSA-N 445.531 2.805 30 1 IFEF CCN(CC)CCNC(=O)c1ccc(-c2cn(CCCCCCCC(=O)NO)nn2)cc1 1772650446 BTSARICCGQKBIO-UHFFFAOYSA-N 444.580 2.863 30 1 IFEF CCCC#Cc1ccc2c(c1)O[C@H](CN(C)CCC)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95708958 QHWLIZCWAQDHMN-NNMXDRDESA-N 436.618 2.949 30 1 IFEF O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1 95797908 IPWWKFBVJHOYIO-CQOQZXRMSA-N 433.483 2.790 30 1 IFEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)CCN2CCC(O)CC2)cc1 587917651 PKXYJMROPMKRMM-UHFFFAOYSA-N 433.957 2.979 30 1 IFEF COC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C=O)Cc2ccccc2)s1 1857562583 XZVNSIWQHVRHMJ-SJORKVTESA-N 430.526 2.606 30 1 IFEF CN1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]1CCC(=O)Nc1ccc(C(=O)NO)cc1 1857574135 VEINSWQURJKEMM-MRXNPFEDSA-N 430.848 2.645 30 1 IFEF N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCC2)CCN(C2CCCCC2)C1 28817779 GEDVFTFVEUZPMM-BWKNWUBXSA-N 444.620 2.849 30 1 IFEF CCOC(=O)c1sc2nc(SCC#N)n(CCCN3CCCC3=O)c(=O)c2c1C 3018393 WHUUYVYVWFMIER-UHFFFAOYSA-N 434.543 2.571 30 3 IFEF CNCCOC(=O)/C=C1\CC[C@H]2[C@@H]([C@@H](O)C[C@H]3[C@@](C)(C=O)[C@@H](OC(C)=O)CC[C@]23C)[C@H]1C 31720599 QYQUUOBOLMCJEA-VVZAHHCISA-N 449.588 2.656 30 1 IFEF CN(O)C(=O)CCCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C 84604610 UAKZPRPYSVJECE-UHFFFAOYSA-N 425.415 2.934 30 1 IFEF N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCC(N2CCC(O)CC2)CC1 219267462 OUVGXRDDQMDFAQ-UHFFFAOYSA-N 440.523 2.873 30 1 IFEF COCCOc1ccc2c(c1[C@H](C)N1CCNCC1)O/C(=C\c1[nH]nc3ncccc13)C2=O 653755727 YMXYBWOECVATQB-CPOQMQJTSA-N 449.511 2.566 30 1 IFEF C=C1c2ccoc2C[C@@H]2[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(O)C(C)(C)CC[C@H](O)[C@]21C 2356489900 NYVWCBLDDFGOIT-XNRLKVGWSA-N 432.513 2.877 30 1 IFEF N#Cc1ccc(Cn2cncc2CN[C@@H]2CCN(C(=O)c3ccc(Cl)cc3)C2=O)cc1 72173042 VKCDPCCERFVJMZ-OAQYLSRUSA-N 433.899 2.987 30 1 IFEF C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@H]2C[C@@H]1C[C@H]3O 96903759 KCPPASJQWABQQM-HHCLXMFYSA-N 441.480 2.993 30 1 IFEF Cn1ncc2c(-n3cc(C#CCNC(=O)Cc4ccc(Cl)cc4Cl)cn3)ncnc21 587885406 GYJUERZXRLDONB-UHFFFAOYSA-N 440.294 2.566 30 1 IFEF CCOC(=O)c1sc(N=C2NC(=O)/C(=C3/C(=O)N(C)c4ccccc43)S2)nc1C 1857600154 UXJFNELZWLTTEV-OWBHPGMISA-N 428.495 2.866 30 1 IFEF CCOc1c(OC)cc(/C=N/n2cnnc2)c2c1CN1CCc3cc4c(cc3[C@@H]1C2)OCO4 1857648434 RCMMJZSVKFZZET-ITJFTNNBSA-N 447.495 2.952 30 1 IFEF COC(=O)CCC(=O)O[C@@]1(C)C(=O)C=C2C=C(C3CC3)N(c3cccc(C#N)c3)C=C2C1=O 13817393 NUXWIIYMPHHCBM-VWLOTQADSA-N 446.459 2.889 30 3 IFEF O=P(/C(=N/c1ccc(Cl)cc1)N1CCOCC1)(N1CCOCC1)N1CCOCC1 33288816 YUJQFEWYDWIFFD-XUTLUUPISA-N 442.884 2.517 30 1 IFEF COc1cc(C#N)cnc1C(=O)Nc1cc(Cl)c(F)c([C@@]2(CF)N=C(N)O[C@@H]3C[C@@H]32)c1 226080158 RGLKMLHILRQODC-CJAGKMTESA-N 447.829 2.905 30 1 IFEF C=CCc1ccc(O[C@H](C)C(=O)NCCCNC(=O)C2=CC(C)(C)NC2(C)C)c(OC)c1 40632047 MVADJXLFANUSQQ-QGZVFWFLSA-N 443.588 2.900 30 1 IFEF CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)C1CCC1)O2 95701222 VTVGPLBFHLLMOS-KGVIQGDOSA-N 441.572 2.712 30 1 IFEF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3nc(C#N)c(C#N)nc3[nH]2)ccc1Cl 586963509 KZMMYISBQOIONC-UHFFFAOYSA-N 449.887 2.881 30 1 IFEF CN(Cc1cccc(Cl)c1)c1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1 13475461 AMKPFPPQUCQCPY-UHFFFAOYSA-N 434.931 2.980 30 1 IFEF CN(C)CCCO/N=C1\c2ccccc2-c2nc3c(C(=O)NCCN(C)C)cccc3nc21 653699917 NKFTVXASFGOXEK-BYNJWEBRSA-N 446.555 2.622 30 1 IFEF Cn1ccc2c(-c3cnc(OCCO[C@H]4CCNC4)c(C(F)(F)F)c3)nc(C#N)nc21 1772621305 XWFQOFYFIWJHJA-ZDUSSCGKSA-N 432.406 2.678 30 1 IFEF CC(=O)N(C)C[C@@H]1Oc2ncc(C#CCC3CCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95711222 RHUZMAHWODBWCG-STSQHVNTSA-N 441.572 2.712 30 1 IFEF CC(=O)Oc1c(C)c(OC(C)=O)c2c(c1C(C)=O)OC1=CC(O)=C(C(C)=O)C(=O)[C@@]12C 105385658 ZTSNAABDQLWRKQ-QFIPXVFZSA-N 428.393 2.566 30 1 IFEF CC1(N[C@H]2CC[C@@H](n3cc(C(N)=O)c(Nc4ccc(Cl)cc4)n3)[C@@H](C#N)C2)COC1 221858596 PHGFWOHCBLUFKA-RPVQJOFSSA-N 428.924 2.991 30 1 IFEF O=CC(C=O)c1ccc(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)cc1[N+](=O)[O-] 587262064 NGOIQMQHFHZISS-UHFFFAOYSA-N 441.343 2.913 30 1 IFEF CC/N=C(\S)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1 28086218 YHPFXYQPXZBXAL-UHFFFAOYSA-N 437.635 2.698 30 1 IFEF CCOP(=O)(OCC)[C@@H]1C[C@H](C(=O)Nc2cc(OC)c(OC)cc2C#N)ON1C 95591439 HUZWPZGJKSXYNI-IAGOWNOFSA-N 427.394 2.742 30 1 IFEF C#C[C@H]1CC[C@@H](N2CC(NC(=O)CNc3nn(C)c4ccc(C(F)(F)F)cc34)C2)CC1 101448363 PSWNFJQWICYKCD-CZIWCDLHSA-N 433.478 2.996 30 1 IFEF CCc1ncnc(-c2ccc(C(=O)N3CC[C@@H](O)C3)c(C)c2)c1C#Cc1ccc(N)nc1 148768844 XYBKKUIKSLTIFA-LJQANCHMSA-N 427.508 2.598 30 1 IFEF COC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)/C(=C(\C)NC13CC4CC(CC(C4)C1)C3)C2=O 169308871 ZVPILWQRKWWXEJ-FJPDGBAOSA-N 430.545 2.544 30 1 IFEF COC(=O)/C(C(C)=O)=C1\C=C(NS(=O)(=O)c2ccc(C)cc2)c2ccccc2C1=O 169691774 XAVHNLMPCGNMCN-CZIZESTLSA-N 425.462 2.569 30 1 IFEF CCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C=C/c1ccc(C(=O)NO)cc1 1857757577 LYKAIKOGQXJEKJ-FLSMSTFGSA-N 448.523 2.944 30 1 IFEF C=CCc1ccc(OCC(=O)NCCCNC(=O)C2=CC(C)(C)NC2(C)C)c(OC)c1 34267810 BWMPORLYSXDOOZ-UHFFFAOYSA-N 429.561 2.512 30 1 IFEF CC1(C)[C@](C)(O)c2ccc(C#Cc3cc(Cl)ccc3OCC(=O)O)cc2S1(=O)=O 73195574 FXDNGWFGJDKYOQ-OAQYLSRUSA-N 434.897 2.977 30 1 IFEF C[C@@H](O)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)c4cccc(F)c4)C[C@H]23)cc1 95875170 IZBXPEVARCFFTA-XPNIBREUSA-N 436.527 2.623 30 1 IFEF COc1cc(-c2c(C#N)nnn2-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 103230341 BLZMTDZGGLTDRK-UHFFFAOYSA-N 426.429 2.858 30 1 IFEF Cc1cc([C@@](C)(O)C#Cc2cc3c(cc2F)OCCn2c-3nc(C(N)=O)c2C2CC2)no1 220008397 XSACSMKVNQCGHN-QHCPKHFHSA-N 436.443 2.614 30 1 IFEF Cc1cccc2nc(CCc3nc(-c4cccs4)cn3C[C@@H](O)CN(C)CC#N)nn12 220463635 HEUFEKXOFMKAEE-KRWDZBQOSA-N 435.557 2.564 30 1 IFEF CCOC(=O)c1nn(C(=O)c2cn3cc(Br)c(C)cc3n2)c(OCC)c1C#N 587875748 IBJAWEWYUWKCLM-UHFFFAOYSA-N 446.261 2.737 30 1 IFEF CC[C@H](CC1=CC2=CC(=O)[C@@](C)(O)[C@@H](OC(=O)c3c(C)cc(O)cc3O)[C@@H]2CO1)OC 1857565126 SXPPORPJSMJHSW-FAZIRXHDSA-N 432.469 2.537 30 1 IFEF O=C(NC1CCCC1)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=Nc3cccc4ccccc34)S[C@@H]12 2356804255 ABBUEIXKTSHLDW-GVVDHYSOSA-N 425.554 2.701 30 1 IFEF O=C(Nc1ccc2c(c1)C(=O)N(O)C(=O)[C@@H]2C(=O)NCc1ccc(F)cc1)c1ccccc1 169349214 OMSNIRXSLGYCPH-FQEVSTJZSA-N 447.422 2.850 30 1 IFEF C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C(C)[C@H](OC(C)=O)C[C@@H]3OC(C)=O)[C@@H](OC(=O)C(C)=CC)[C@H]12 2356382786 NWNWZEGJEOFTAD-OAEBFBIBSA-N 446.496 2.956 30 1 IFEF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)/C(O)=N/C[C@H]2CCCO2)C(=O)[C@@]31C 2115626 XGDXGVGJOYVJQV-OWOHRZCZSA-N 440.500 2.736 30 1 IFEF O=c1c(/C(O)=N/C[C@H]2CCCO2)c[nH]c2ccc(S(=O)(=O)Nc3ccccc3F)cc12 34860467 GKZZQDWBAONGST-CYBMUJFWSA-N 445.472 2.952 30 1 IFEF N#C[C@@H]1CN(C(=O)OCC2CC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1 205056304 FKBDGALDYZGEND-KDOFPFPSSA-N 426.452 2.798 30 1 IFEF CCOC(=O)c1sc(N=C2NC(=O)/C(=C3/C(=O)Nc4ccc(OC)cc43)S2)nc1C 1857599115 NEFWQGBKHQJRCP-OWBHPGMISA-N 444.494 2.851 30 1 IFEF CCNC[C@](O)(CCCCCCC[C@H](CC=O)C[C@@H]1CC[C@@H](O)[C@H](C)N1)CC(=O)O 2356293995 RJKNKXNEVQQTTH-FPQOSCNCSA-N 428.614 2.629 30 1 IFEF CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CN(Cc2cccc(C#N)c2)CCO1 27706271 JFPUDWVZCIJBJR-QGZVFWFLSA-N 428.920 2.823 30 1 IFEF C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cccc(C#N)c4)CC3)cc2)CCN1 34850367 BVWALIIZZWACOM-FQEVSTJZSA-N 431.584 2.998 30 1 IFEF C=C1C[C@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@H]1[C@@H](O)C3 71318687 VABLHCSPDCPVNA-BXKSKRENSA-N 441.480 2.993 30 1 IFEF Cc1cc(COc2ccc(S(=O)(=O)NC(C)(C)C(=O)NO)cc2)c2ccccc2n1 1857647011 KBMBNJUZOGECAU-UHFFFAOYSA-N 429.498 2.685 30 1 IFEF CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CC1CC1)O2 95700131 YPQAGKNPQGULSC-HMFYCAOWSA-N 441.572 2.568 30 1 IFEF C=C(C)[C@H]1C/C=C(\C(=O)OC)CC(=O)C[C@@](C)(O)/C=C2\C=C(C(=O)OC)[C@@](OC)(C1)O2 238783156 MRNBCVZNASEYRL-NUIBRLBFSA-N 434.485 2.528 30 1 IFEF C=CCN1[C@@H](CC(C)C)COc2cccc(NCCCN3CCOCC3)c2S1(=O)=O 96021166 WGUUIIIOMNMWLZ-IBGZPJMESA-N 437.606 2.805 30 3 IFEF CN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@]45CCC[C@@H](CN4)C5)cc3)cc21 169710014 CQFITGWARHHCOQ-QGUBCYKSSA-N 428.536 2.956 30 1 IFEF CN1C(=O)Cc2ccc(-c3ccc(C[C@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)cc21 219319010 MNEOBAAFLAQMKF-SMOZNVCYSA-N 432.499 2.703 30 1 IFEF CCOC(=O)c1cn2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cncc2n1 587890667 AVYVZRXIBXTMPZ-UHFFFAOYSA-N 431.279 2.923 30 1 IFEF CCN1CCN(C(=O)O[C@@H]2CC[C@]3(CO3)[C@@H](/C(C)=N/OCc3ccccc3)[C@@H]2OC)CC1 13588336 BVZBQRCDWVJOHR-BGQPIGFOSA-N 445.560 2.916 30 1 IFEF C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)/C(=N/CCS(=O)(=O)O)C=C3O 101321787 MHNKCROOXKIGJA-MWLMUJSGSA-N 441.461 2.890 30 1 IFEF CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)C[C@@H](C)N 653813389 SOPLLSFJRIJCNO-CYBMUJFWSA-N 433.520 2.661 30 1 IFEF COc1cc(N/N=C(\C#N)C(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 1857764827 OEWGCXBSAYMDMM-ZVHZXABRSA-N 429.429 2.913 30 1 IFEF FC1(F)CC(N=c2nc(-c3nccc(C(F)(F)F)n3)[nH]c(=NC3CC(F)(F)C3)[nH]2)C1 1857772004 FPHDGFLOXFTVGJ-UHFFFAOYSA-N 437.323 2.610 30 1 IFEF COCCN=c1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)[nH]1 1911570983 BPUCDJJRLUVBPR-UHFFFAOYSA-N 429.455 2.998 30 1 IFEF O=C(NO)[C@@H](CCn1c(=O)[nH]c2ccccc2c1=O)COc1ccc(-c2ccccc2)cc1 26750775 XYVVUCAHUUIYFV-IBGZPJMESA-N 445.475 2.948 30 1 IFEF CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CN(Cc2ccc(C#N)cc2)CCO1 27706721 ZBGVGPPNOOBVQH-QGZVFWFLSA-N 428.920 2.823 30 1 IFEF COc1cc(/C=C/C(=O)c2ccccc2)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C 299857963 FWRANYSZFPQCFQ-ZRDIBKRKSA-N 446.463 2.668 30 1 IFEF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O[N+](=O)[O-])CC[C@@]43C=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 2356872393 RJAUVGPQRJIERL-JEYDOBMXSA-N 433.501 2.999 30 1 IFEF CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCNCC1 40917688 JGCPFQZBGQMKLG-UHFFFAOYSA-N 426.565 2.859 30 1 IFEF CC(C)c1nc(N2[C@@H]3CC[C@@H]2CN(c2ncc(OCc4ccncc4C#N)cn2)C3)no1 101677683 XWHMJALQCFBYAY-QZTJIDSGSA-N 432.488 2.686 30 1 IFEF CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(Cc2ccncn2)C3=O)C[C@H]1C 143465609 LTLVFITWDXOWJL-XJZPSQEMSA-N 444.539 2.524 30 1 IFEF Nn1c(S)nnc1-c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896964 SACTYXUWVHSCTH-UHFFFAOYSA-N 432.336 2.965 30 1 IFEF C=CCC1=C[C@@]2(OC)C(=O)C(OC)(OC)[C@H]1[C@@H]1[C@@](C)(OC)C(=O)C(OC)=C[C@@]12CC=C 2356626861 MPZBFNQTZWLGIV-UDMCKFQASA-N 432.513 2.773 30 1 IFEF COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NC[C@@H]1CCCO1 1857615424 FDBRKDASFQRWPN-FDFHNCONSA-N 449.551 2.879 30 1 IFEF OC[C@H]1[C@@H](c2ccc(C#CC3(O)CCCC3)cc2)[C@H]2CN(Cc3cncnc3)CCCCN21 95877317 XBLMBZLFERXHHT-ZNZIZOMTSA-N 446.595 2.558 30 1 IFEF [O-][n+]1onc2ccc(CN3CCN(/C(=N/c4ccccc4)NCc4ccco4)CC3)cc21 169328588 CKLPHWCSFGFKGC-UHFFFAOYSA-N 432.484 2.649 30 1 IFEF CC1=C(N)/C(=N/Nc2ccc(S(=O)(=O)Nc3scc(C)c3C)cc2)C(=O)[C@H](C)C1=O 169715187 AUMDSMXXYGGGKF-JBWVZOQYSA-N 446.554 2.954 30 1 IFEF C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(CCCN2CCOCC2)C(=O)CO4)c1 653724982 BWQQOASTOBPYOA-UHFFFAOYSA-N 443.507 2.802 30 1 IFEF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C=O)[C@]1(O)C[C@H](OC=O)[C@H]2c1ccc(=O)oc1 2356677136 IMUQTVUAYADFFF-NNBQOLGDSA-N 444.524 2.572 30 1 IFEF CCOC(=O)/C(C#N)=N/Nc1n[nH]c(C)c1/N=N/c1c(C)n(C)n(-c2ccccc2)c1=O 84741502 CXPCGQJDDOBNDL-DPWLSMTKSA-N 435.448 2.786 30 1 IFEF CC(C)(O)C(=O)c1ccc(-c2ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc2)cc1 169708229 BARRZEJAJSIBKB-JOCHJYFZSA-N 433.526 2.549 30 1 IFEF CC(=O)O[C@H]1CC=C(C)C[C@H]2O[C@@H]([C@H]3[C@@H]2C(C)=C[C@@H](OC(C)=O)[C@@H]3[C@]2(C)CO2)[C@@]1(C)O 2356412634 WPJGAKSDKDRTNB-KRAGVXJKSA-N 434.529 2.706 30 1 IFEF C=C(C)C(=O)O[C@@H]1[C@@H]2C(=C)C(=O)O[C@@H]2[C@H](OC(=O)C(C)=CC)[C@H](C)[C@H]2C=CC(=O)[C@]12C 2356661414 ADYQFXXSOZNASE-SLDPHDIJSA-N 428.481 2.861 30 1 IFEF COC(=O)CCC(=O)O[C@]1(C)C(=O)C=C2C=C(C3CC3)N(c3cccc(C#N)c3)C=C2C1=O 13817396 NUXWIIYMPHHCBM-RUZDIDTESA-N 446.459 2.889 30 3 IFEF COc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)CN(C)C)C4)c3c2)cc1C#N 1857574623 FVDASCLSJSGZPE-IBGZPJMESA-N 445.527 2.537 30 1 IFEF C/C(CCN1CCCCc2nc(C)c(C)cc21)=N\O[C@@H](C)c1cn([C@@H]2COC[C@@H]2O)nn1 8035668 KQXSFYAQHUEZEC-SEVCIJKJSA-N 442.564 2.909 30 1 IFEF C=C(C)[C@@H]1Cc2c(oc3c4c(cc(O)c3c2=O)OC(C)(C)C=C4)[C@]23O[C@]12C(=O)C(O)=CC3=O 13373259 OKKNFQLWCBMTDX-GJULRBOBSA-N 448.427 2.989 30 1 IFEF biogenic CC(=O)O[C@H]1CC(C)(C)C2=C(O)C(=O)C3=C(C(=O)[C@H](OC(C)=O)[C@@]4(C[C@@H]4C)C3=O)[C@@]2(C)C1 95919422 ZEYSITWNHCCRCY-XFJJDFOVSA-N 444.480 2.546 30 1 IFEF biogenic,in-vitro C[C@@H](CCOc1ccc(CCNC(=O)/C=C\S(C)(=O)=O)cc1)C1=CC(=O)C(C)(C)O1 214394014 YZXBRAJZBQRSKA-QBOMHBFWSA-N 435.542 2.570 30 1 IFEF C[C@@H]1CCC=C2C[C@@H]3OC(=O)[C@H](CN4CCN(c5ccc(C#N)cc5)CC4)[C@@H]3[C@H](O)[C@]21C 504632644 YOBKNLPGHFIFPD-QHDWMHLISA-N 435.568 2.965 30 1 IFEF biogenic O=C(c1ccccc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#Cc3ccccc3)cc1)[C@@H]2CO 95795582 HLUMIGPJDFVQJK-OBDYRVMHSA-N 436.511 2.898 30 1 IFEF N#Cc1cccc(S(=O)(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCC(=O)O)c1 299852943 ZSNIKJOSEQPGOF-RYTRXMBJSA-N 431.558 2.677 30 1 IFEF C=C(C)C(=O)O[C@@H]1CC(C)=C[C@H](OC(C)=O)C[C@@](C)(O)C=C2OC(=O)C(COCC)=C21 2356538890 UNKGUBXYWZLDSC-PRCFCKQXSA-N 434.485 2.671 30 1 IFEF Cc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)c1 104036008 FCPWYGVOLBYTSO-MOBKVPTQSA-N 435.524 2.842 30 3 IFEF O=C(N[C@@H]1Cc2ccccc2[C@@H]2CCC[C@H](C(=O)O)N2C1=O)[C@H](S)Cc1ccccc1 1891271 RIWRWPXUDHZKIO-PLACYPQZSA-N 438.549 2.775 30 1 IFEF CN(C)c1ccc(C(=O)N[C@H](CCCCCC(=O)NO)C(=O)NCc2ccccc2)cc1 35079630 QQZGICVGLPMNFI-OAQYLSRUSA-N 440.544 2.623 30 1 IFEF COc1cc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1OCCCS 58660657 WAQRESHSGHIXBV-IBGZPJMESA-N 444.553 2.807 30 1 IFEF in-vitro C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)C 95699515 DUVQMJBDYVSPLO-JBYIUTFZSA-N 434.602 2.559 30 1 IFEF CCO[C@]12C[C@@H]3[C@H](CC[C@@H]4C(C(=O)OC)(C(=O)OC)CCC[C@]43C=O)[C@@H](C)C1=CC(=O)O2 2356333921 XOBQCHDBHSHTED-NKBQTMCASA-N 448.512 2.586 30 1 IFEF CC(=O)N1CCN(c2ncc(C(=O)N3CCC(C)CC3)c(-c3ccc(C#N)cc3)n2)CC1 82159568 UCMQWDWOKJVWBE-UHFFFAOYSA-N 432.528 2.556 30 1 IFEF O=C(CC1CC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4ccc(F)cc4)cc3)[C@H]2C1 95798112 XPRXVHRXPFAXOR-PLXFJCCSSA-N 432.495 2.523 30 1 IFEF CCCCCCCCCCCCOCc1cn([C@H]2C[C@H](O)[C@@H](CN)O2)c(=O)[nH]c1=O 96917273 AOBFDMNBBGUGHF-XUVXKRRUSA-N 425.570 2.581 30 1 IFEF N#C[C@H](Cc1cc2c(=O)[nH]c3c(F)c(F)ccc3c2cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 219292483 MXFQVQKDFVESOP-IUNRRVLSSA-N 440.425 2.790 30 1 IFEF O=C(c1cccnc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2C1 95871344 LGHGVWYOLQGVPK-GSLIJJQTSA-N 443.547 2.825 30 1 IFEF CC[C@H](C)C(=O)O[C@]12C[C@H](C)[C@]3(O)[C@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@H]34)[C@H]1C2(C)C 2356538898 UTWPUNYNNNYPEZ-WGPGXYKPSA-N 432.557 2.556 30 1 IFEF C=CCn1c(=O)c(NCc2ccc(NC(C)=O)cc2)c2n(c1=O)[C@H](c1ccccc1)CN2 82208453 HXVHDSXHISONEK-FQEVSTJZSA-N 431.496 2.781 30 1 IFEF O=C(NCC#Cc1ccc2ncccc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O 96176186 HWAMDGVEODEBKO-UHFFFAOYSA-N 430.414 2.900 30 1 IFEF CC(C)C[C@H](C=NN1CCNC1=O)NC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(F)cc1 299868282 ZOTZHGGBWIDZNL-RTBURBONSA-N 433.528 2.512 30 1 IFEF C#CCN1C(=O)[C@H](C(=O)OCC)[C@]2(CC(=O)c3ccc(O)c(CCC)c3O2)c2cccnc21 587484923 HDFLYISRSSQCKJ-NLFFAJNJSA-N 448.475 2.760 30 1 IFEF COC(=O)Cn1nc(Br)c([N+](=O)[O-])c1C#Cc1cc(Cl)ccc1OC 587911468 ILUDTYJRSAJCJC-UHFFFAOYSA-N 428.626 2.789 30 1 IFEF CC(=O)/C(=C/c1cn(CC(=O)N2CCOCC2)c2ccccc12)n1cc([N+](=O)[O-])nc1C 1857554069 ZVHANBUSKACJSX-JAIQZWGSSA-N 437.456 2.500 30 1 IFEF Cc1ccc(S(=O)(=O)N/N=C/c2cc3c(cc2[N+](=O)[O-])N[C@H](CNC(C)C)CC3)cc1 29394168 VZNSSFVDXPKNIY-KCDOPAPYSA-N 445.545 2.940 30 1 IFEF O=C(N[C@H](Cc1ccccc1)C(=O)O)[C@H](CCS)NC(=O)C12CC3CC(CC(C3)C1)C2 40764233 FAWUGRQEOTUPNU-IMUIWWFOSA-N 444.597 2.820 30 1 IFEF C[C@H]1C[C@H](C)CN(C(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccc(C#N)cc2)C1 82159644 RAXWSTQQWUAPRP-ZWOKBUDYSA-N 446.555 2.835 30 1 IFEF CN(C)c1ccc([C@](O)(C#Cc2cn3nc(-c4ccco4)nc3c(N)n2)C(F)(F)F)cc1 95607646 YCKOOJDAQVTUDQ-HXUWFJFHSA-N 442.401 2.834 30 1 IFEF CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)C1CCC1)O2 95715170 XNJVHKPIQZIVJK-KGVIQGDOSA-N 441.572 2.568 30 1 IFEF CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@@H](C#N)N(C(=O)C4CCOCC4)[C@H]3CO)cc2)cc1 95897558 SYQAUPMKPHFFIG-TZRRMPRUSA-N 447.535 2.661 30 1 IFEF Cn1ncc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@H]5C[C@@H]4[C@@H]4C[C@H]54)c(F)c3)cc21 219295822 QMOYISFVVPPPHT-BMSLZKTOSA-N 429.499 2.927 30 1 IFEF COC(=O)C[S@@](=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587896218 IUFWSFWKWAQUGH-MUUNZHRXSA-N 438.332 2.984 30 1 IFEF CN(Cc1ccccc1Cl)Cc1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1 13475471 UIICLAHLPZXQHB-UHFFFAOYSA-N 448.958 2.976 30 1 IFEF CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CN(Cc2ccc(C#N)cc2)CCO1 27706727 ZBGVGPPNOOBVQH-KRWDZBQOSA-N 428.920 2.823 30 1 IFEF O=C(/C=C\c1ccccc1)N[C@@H](CSCCCC(=O)NO)C(=O)NCc1ccccc1 38153308 WMXNLSSRAIKLIZ-ODLZTCLXSA-N 441.553 2.520 30 1 IFEF C[C@H]1CN(c2ncnc3[nH]ccc23)CCN1/C(=N\c1cccc(Br)c1)NC#N 45284011 ZQWSKCMUBPPXNS-ZDUSSCGKSA-N 439.321 2.989 30 1 IFEF N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(Cc2cccnn2)CC1 219272692 FHMLZUGVKJGRIA-UHFFFAOYSA-N 434.479 2.560 30 1 IFEF CN(C)c1ccc(C(=O)N(CCCCCC(=O)NO)CC(=O)NC2CCCCC2)cc1 1772630865 XPBHMXMXSVHWON-UHFFFAOYSA-N 432.565 2.710 30 1 IFEF N#CCN1CC[C@H](Cn2c(=O)cnc3cnc4cc(F)c(-c5ccc(N)nc5)cc4c32)C1 1772633105 CKRBSCREVXHJEN-AWEZNQCLSA-N 429.459 2.573 30 1 IFEF O=C[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1cccc2ccccc12 36287378 UFZQCWXYPQNRJG-IFMALSPDSA-N 436.533 2.919 30 1 IFEF CC1=CC2=C([C@@H]3c4cccc(Br)c4CCN3C)C(=O)[C@](C)(O)[C@@H](O)C2=CO1 963278371 ATNODQURJJOQIG-IRFCIJBXSA-N 432.314 2.787 30 1 IFEF COC1=CC(=CC=C2C=C(N3CCN(CCO)CC3)c3ccccc3N2C)C=C(OC)C1=O 1857548446 GKIFOJGSBRQHFB-UHFFFAOYSA-N 449.551 2.541 30 1 IFEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCOC(C)=O)C=C(C)[C@@H]1C[C@H](OC(C)=O)C(=C)[C@H]21 2356390113 QQKRSWNOBSIHIS-GVUKCBQMSA-N 444.480 2.589 30 1 IFEF CC(=O)N(C)C[C@H]1Oc2ncc(C#CCC3CCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95711224 RHUZMAHWODBWCG-YZZKKUAISA-N 441.572 2.712 30 1 IFEF C=CC(C)(C)c1[nH]c2c(C[C@H](O)C(C)(C)OC)cccc2c1/C=C1\NC(=O)[C@H](C)NC1=O 299858369 GLTPMFUAKYLYRX-LZDXRCLUSA-N 439.556 2.935 30 1 IFEF COC(=O)c1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)nc(O)c1C#N 587881024 FPWSEWPUUQBLNF-UHFFFAOYSA-N 432.263 2.771 30 1 IFEF CC(=O)c1ccc2c(c1)[C@@]1(C(=O)C=CN(C)[C@@H]1C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962631895 QYRWDACYSRGTPX-ZPBXOSQXSA-N 428.485 2.748 30 1 IFEF C=C1C[C@@]23C=CC(=O)[C@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@H]2C[C@H]1[C@H](O)C3 2356562524 VABLHCSPDCPVNA-TZWDXHJNSA-N 441.480 2.993 30 1 IFEF C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cc(Cl)ccc1Cl 26382808 PAFIFZIJXYXCKX-SNVBAGLBSA-N 448.284 2.986 30 1 IFEF CCCN(C)C[C@@H]1Oc2cc(C#CC3CC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95726783 INIYRNGEMVXPGF-SPEDKVCISA-N 434.602 2.559 30 1 IFEF COc1ncc(-c2ccc3nc(NC(=O)NCCN4CCOCC4)sc3c2)cc1C#N 473112099 CYWXKRWCESQIOB-UHFFFAOYSA-N 438.513 2.692 30 1 IFEF CS(=O)(=O)c1cc(N)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587892972 IPCXWXIJVHVSEY-UHFFFAOYSA-N 429.300 2.829 30 1 IFEF CC(=O)O[C@@H]1CC[C@@]2(C#N)[C@H]3CC[C@@]4(C)[C@H]([C@@H]5C=CC(=O)O5)CC[C@]4(O)[C@@H]3CC[C@@]2(O)C1 618001755 SHENECVDVUHQOP-JDGHTDCESA-N 443.540 2.792 30 1 IFEF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@H]1CN(C)C 95712808 CFTRXLOSJAAWIY-PWHSHALESA-N 448.629 2.949 30 1 IFEF CCS(=O)(=O)NCc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@H](NC1(C#N)COC1)CC2 144565784 OMVSGQGOIYFSOD-DHIUTWEWSA-N 439.581 2.649 30 1 IFEF C#CCOc1cc(OCC#C)c2c(c1)O[C@H](c1ccc(OCC#C)c(OCC#C)c1)[C@H](O)C2 1857760684 FQQBHROVHDARIS-AJTFRIOCSA-N 442.467 2.772 30 1 IFEF C[C@H](CNc1ccc(C/C(O)=N/S(C)(=O)=O)cc1)NC[C@H](O)c1cccc(Cl)c1 13472203 BYSACIMZJPDRSE-KUHUBIRLSA-N 439.965 2.922 30 1 IFEF CCN(C)S(=O)(=O)/N=C(/NC)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 28523279 NZJHFPDRRKJWFO-GOSISDBHSA-N 433.965 2.915 30 1 IFEF in-vivo CC(=O)Nc1nc(Cc2nnc(SCC#N)n2NC(=O)c2ccc(Cl)cc2)cs1 28815482 GRMBHDGZBLMPSZ-UHFFFAOYSA-N 447.933 2.937 30 1 IFEF COc1ccc(C2=NN=C(/N=C(\O)[C@H](C)NS(=O)(=O)c3ccccc3)SC2)cc1 13864137 VTRJTXRAOIMSTL-ZDUSSCGKSA-N 432.527 2.826 30 1 IFEF CC(C)CN1CC[C@@](C#N)(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)C1 28817766 GXRFUGPTAKJZGL-QPPBQGQZSA-N 432.609 2.562 30 1 IFEF Cn1nc(Cc2cccs2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(C#N)cc1)CC3 82196110 FRZDEJZKHLAWSD-UHFFFAOYSA-N 429.505 2.984 30 1 IFEF C[C@H]1C[C@@]2(Cc3ccc(C#N)cc3[C@]23NC(=N)N(CCc2ccncc2)C3=O)C[C@@H](C)[C@@H]1O 473199084 XTNFJJJRTDEBMX-VGKOXRCXSA-N 443.551 2.727 30 1 IFEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)[C@H](O)C[C@](C)(OC(C)=O)[C@H]23)[C@](C)(OC(C)=O)CC[C@@H]1O 2356415990 DRGNCJVGVLURDB-SGSLCYEVSA-N 438.561 2.768 30 1 IFEF C#CCNC(=O)N[C@H](CCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 17196933 BPAATIDHNVHVFU-OAQYLSRUSA-N 437.496 2.737 30 1 IFEF C[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O)C1)C(=O)C=C(NCCc1ccc(Cl)cc1)C3=O 103029625 ZWNWUSJOMRWWLI-HJPURHCSSA-N 443.883 2.577 30 1 IFEF N#Cc1nc2nc(-c3ccc(Cn4cc([N+](=O)[O-])c(C(F)(F)F)n4)cc3)nc-2[nH]c1C#N 587118065 JLXGIUJOWCPTJQ-UHFFFAOYSA-N 439.317 2.887 30 1 IFEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc(S(N)(=O)=O)c1C 587896175 LXCHHWWUCMTVKV-UHFFFAOYSA-N 425.337 2.968 30 1 IFEF CCOc1ccc(C[C@@H]2CC[C@@H](C(=O)NO)C2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1 1772608548 GRVFWYWQDVOOCZ-DZGCQCFKSA-N 439.516 2.749 30 1 IFEF CO[P@@](C)(=O)NCCNc1nonc1C(=Nc1ccc(F)c(C(F)(F)F)c1)NO 1857600449 VIBAZFFQGTXEDV-GDLZYMKVSA-N 440.294 2.755 30 1 IFEF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCN(C(CO)CO)C4)no2)cc1C#N 118093166 KSYAEXIHNAXWDG-UHFFFAOYSA-N 434.496 2.774 30 1 IFEF CCc1ncnc(-c2ccc(C(=O)N[C@@H]3CCN(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 148696725 GRFDUUWXNPVOAS-GOSISDBHSA-N 444.514 2.656 30 1 IFEF CC(C)(C)CC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CC1 222086803 BWHNEOADZZKZMN-UHFFFAOYSA-N 441.511 2.927 30 1 IFEF COC(=O)c1nc(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl 587881361 KSYZIVFJBATBJC-UHFFFAOYSA-N 426.687 3.121 30 1 IFEF NC(=NO)c1ccc(-c2ccc(N3C[C@H](CNC(=O)C(F)(F)F)OC3=O)cc2F)cc1 1857645555 ZRYOFTCALNRQAV-ZDUSSCGKSA-N 440.353 2.591 30 1 IFEF CC(=O)O[C@H]1C[C@H]2O[C@@]2(C)[C@H]2CC3=C(C)C(=O)O[C@@]3(O)C=C(C)CC[C@@H](OC(C)=O)[C@@]12C 2356443248 GCUZGABQVFCIAW-JGPFDPTISA-N 448.512 2.726 30 1 IFEF C=C(C)[C@H]1C[C@@]23CCCN2C(=O)[C@@]1(CC(=O)c1ccc2c(c1N)C=CC(C)(C)O2)NC3=O 2356766278 URJAJTJYGZPXHD-JHTITAFHSA-N 435.524 2.852 30 1 IFEF CN(C)c1cccc2c(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO)cccc12 13797716 RNMKXQYTQJNJRJ-HXUWFJFHSA-N 425.510 2.527 30 1 IFEF Cc1coc2ccc(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)cc12 43019847 JDDMFJNMKGBUHA-IBGZPJMESA-N 436.516 2.583 30 1 IFEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)CC(C)=CC[C@H](OC(C)=O)C(C)=CC[C@H](O)[C@@]1(C)O[C@@H]21 2356541032 DQOVBYCKEDMWMR-VTXQLRTRSA-N 448.512 2.543 30 1 IFEF C=CC(C)(C)[C@]1(C[C@@H](NC(=O)[C@@H](O)Cc2ccccc2)C(=O)O)C(=O)Nc2ccccc21 2356617788 QZMIWNADYPPZTF-RNHFSVANSA-N 436.508 2.652 30 1 IFEF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@@H]1CN(C)C 95715618 AITITTTZVZVJLM-DRSNIGMVSA-N 443.569 2.555 30 1 IFEF Cn1c(SCCCN2C[C@@H]3[C@H](CCN3c3ccc(C#N)cc3)C2)nnc1-c1cnccn1 653725073 ZKVBATRJUREUMS-WIYYLYMNSA-N 446.584 2.837 30 1 IFEF O=C(C1CCCC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@@H]2C1 95867009 NEISCXVYFLTMJD-KYPHJKQUSA-N 446.522 2.913 30 1 IFEF CC(C)(C)OC(=O)NC[C@@H]1CCCN(C(=O)[C@@H]2CCC(=O)N2Cc2cccc(C#N)c2)C1 169340882 ZDRWXRXUJRDWTB-PMACEKPBSA-N 440.544 2.813 30 1 IFEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(C)=CC[C@H](OC(C)=O)C(C)=CC[C@H](OC(C)=O)[C@@]1(C)O[C@@H]21 2356379834 JIGSIVJOPLTXIT-VTYWOJFRSA-N 448.512 2.543 30 1 IFEF C=C1[C@@H](OC(C)=O)C[C@H]2C(C)=C[C@@H](OC(=O)C(C)=CCOC(C)=O)[C@@H]3C(=C)C(=O)O[C@H]3[C@H]12 2356390115 QQKRSWNOBSIHIS-RBFKZVKLSA-N 444.480 2.589 30 1 IFEF CCOCCOc1ccc([P@](=O)(OCC)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1 13438454 SQYRXZTYDRVAMZ-UKPGIYTDSA-N 448.456 2.889 30 1 IFEF C[C@@H]1O[C@H]1C=CC(=O)OC1=C(c2ccc(O)cc2)C(=O)C(O)=C(c2ccc(O)cc2)C1=O 2356512862 HTMKGJVGPMKCNS-SJCJKPOMSA-N 434.400 2.817 30 1 IFEF CCOC(=O)c1nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2n1 587891124 OTSMLODRWCSWFF-UHFFFAOYSA-N 431.279 2.923 30 1 IFEF C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](OC(C)=O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O 95914742 JTNSTKUEMUFKOQ-WBXRFQILSA-N 432.513 2.546 30 1 IFEF biogenic,in-vitro C[C@](CCc1ccc(OCCCOCc2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O 169686451 GZEVJKCYFGLTHK-QFIPXVFZSA-N 435.542 2.914 30 1 IFEF C=CCn1c(=Cc2ccccc2OC)c(O)nc(=Cc2cccc(Br)c2)c1=O 299855052 CUIDWIFNQADVKO-UHFFFAOYSA-N 439.309 2.564 30 1 IFEF O=C(CCCCN1C(=O)[C@H](Cc2cnc[nH]2)N=C(c2ccccc2)c2ccccc21)NO 1772609563 TVXMYCKSHCNJMA-FQEVSTJZSA-N 431.496 2.881 30 1 IFEF COc1cc(OC)c2c(=O)nc(-c3cc(C)c(OCCCC(=O)NO)c(C)c3)[nH]c2c1 1772641961 KLZDIIJJEKHDDJ-UHFFFAOYSA-N 427.457 2.889 30 1 IFEF CC(=O)O[C@@H]1C[C@]23O[C@@H]2C2=C(C)C(=O)O[C@@H]2C[C@@H]3[C@]2(C)[C@H](OC(C)=O)C=CC(C)(C)[C@@H]12 2356340495 QKWMNWXAGPGUDJ-NGAJWFSNSA-N 430.497 2.871 30 1 IFEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)CC(C)=CC[C@H](O)C(C)=CC[C@H](OC(C)=O)[C@@]1(C)O[C@H]21 2356428837 ZMIFBLJOMFWUCM-JSNWJGKYSA-N 448.512 2.543 30 1 IFEF C=C(C)[C@@H]1CC[C@@]2(O)C(=O)O[C@@H](CC(C)=Cc3cc(C(=O)OC)c(o3)C1)[C@@H]2OC(C)=O 2356594331 QLIZJLIWTZJOJS-IVYXGSQZSA-N 432.469 2.976 30 1 IFEF N#CCCCn1cc(C(N)=O)c(Nc2ccc(I)cc2F)cc1=O 28821863 RTVHGPPKPYOJHX-UHFFFAOYSA-N 440.216 2.738 30 1 IFEF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@H]1CN(C)C 95709533 LWEPDIWGKODBDO-HOIFWPIMSA-N 443.569 2.555 30 1 IFEF C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(=O)C(C)C)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)[C@]3(C)O[C@H]3C)[C@@H]12 523042094 GOFRQGLUPQJGNY-DIKPDBEPSA-N 448.512 2.639 30 1 IFEF biogenic CN1C(=O)[C@H]([N+](=O)[O-])[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587578404 QNTYJWLXVBWSSI-RZFNWQHOSA-N 432.388 2.871 30 1 IFEF C=C(C)C(=O)OCCOc1ccc(O)n1-c1ccc(C(=O)OC)cc1O[C@@H]1CCOC1 587924672 IFYGNSQPSGPSBG-MRXNPFEDSA-N 431.441 2.635 30 1 IFEF C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356755989 JQASNYDWCUYKKR-MWGRHRFLSA-N 442.556 2.887 30 1 IFEF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)c1cccc2ccccc12 61903116 CGBDMLZTCWGBLR-QHCPKHFHSA-N 433.489 2.821 30 3 IFEF Cc1cc(Br)ccc1S(=O)(=O)N1CCCSC(C)(C)[C@@H]1C(=O)NO 13801761 YTCCTPYUECNUFO-ZDUSSCGKSA-N 437.381 2.538 30 1 IFEF C#CCO[C@H](/C=C/c1ccc(C(=N)N)cc1)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1 26251408 NMAPCPPBRRPJIC-JRMCHAMMSA-N 425.529 2.742 30 1 IFEF O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CN(P(=O)(O)O)C/C1=C\c1cccc([N+](=O)[O-])c1 64512213 LBRFBOPRZJVESH-BGPOSVGRSA-N 445.324 2.947 30 1 IFEF C=C([C@H](CC=C(C)C)OC(=O)/C(C)=C\C)[C@H]1[C@H](OC(C)=O)[C@H]2O[C@@]2(C)C(=O)[C@@H]1OC(C)=O 85723151 ZCWNIRCWJUACBO-MFMYNNMNSA-N 448.512 2.997 30 1 IFEF in-man C=C([C@H]1[C@H](OC(C)=O)[C@H]2O[C@@]2(C)C(=O)[C@@H]1OC(C)=O)[C@@H](CC=C(C)C)OC(=O)/C(C)=C\C 85723152 ZCWNIRCWJUACBO-JEYXZKHMSA-N 448.512 2.997 30 1 IFEF in-man CC1(C)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1 136747879 TZFZVQNBXVBQDC-KYKSJQFTSA-N 436.520 2.643 30 1 IFEF C[C@H]1C[C@]2(CC[C@@H]1O)Cc1ccc(C#N)cc1[C@@]21NC(=N)N(CC2CC(F)(F)C2)C1=O 473197880 KMTXZBNDTKKPKF-HHBVQPSMSA-N 428.483 2.889 30 1 IFEF C[C@]12C=CC(=O)[C@@]3(C)[C@H]1[C@@H](OC2)[C@@H](O)[C@@]1(C)[C@]24O[C@@H]2C[C@@H](c2ccoc2)[C@@]4(C)C[C@@H]2O[C@@]231 2356726110 XKZCOSQVKYJAFZ-GUVPQRBBSA-N 438.520 2.999 30 1 IFEF CC(C)(C)OC(=O)N[C@@H]1CC2(C=C(Br)C(=O)C(Br)=C2)OC1=O 6009890 HTXPBSNVLNKUBS-SECBINFHSA-N 437.084 2.706 30 1 IFEF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](C=O)CC(C)C 27626201 NMFNZGFHPLPHBC-RLLQIKCJSA-N 433.549 2.562 30 1 IFEF CC1(OC(=O)N2CCC(n3ncc(COc4ccc(-n5cnnn5)cc4)c3C#N)CC2)CC1 95562714 SDGHYCIXEZKBLQ-UHFFFAOYSA-N 448.487 2.635 30 1 IFEF C/C1=C\C[C@@]23OC(C)(C)[C@@H](O)C=C2C(=O)c2c(cc(O)c(c2O)C/C(CO)=C\C1)C3=O 238785593 HFBASMIVABLIAD-XEYVBNARSA-N 426.465 2.513 30 1 IFEF C=C(O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O)[C@@H]1OC)[C@@H](/C=C\C=C/C=C/C(=O)CC)OC(=O)CC 238787594 DEDMDFCQZZPYIF-JEKLNXEISA-N 438.517 2.622 30 1 IFEF COc1n[nH]c2ncc(C#Cc3c(F)ccc(NS(=O)(=O)c4cccnc4)c3F)cc12 473133091 XFXIISXNIPIZIZ-UHFFFAOYSA-N 441.419 2.840 30 1 IFEF CC(=O)O[C@H]1C[C@@H](C)[C@](C)([C@@H]2C[C@H]3C=CO[C@H]3O2)[C@H]2C[C@@H]3C[C@]4(CO4)[C@]12[C@@H](OC(C)=O)O3 42835520 CEUOLEQPGHORRY-TXFJJUHBSA-N 448.512 2.693 30 1 IFEF in-vitro CNC[C@@H]1Oc2cc(C#CC3CCCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95731544 PTEAFCJBUOPAHG-FGSXEWAUSA-N 434.602 2.606 30 1 IFEF NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1SC(=Nc1ccc(Cl)cc1)N2Cc1ccccc1 2356459357 JFGCKJWZZIZXFI-MTHXSQLBSA-N 431.945 2.541 30 1 IFEF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCCC3)cc2O[C@@H]1CN(C)C 95714489 FHGDTQUUOJREOP-DNVFCKCGSA-N 448.629 2.949 30 1 IFEF C=C[C@@]1(C)C[C@@H](O)[C@@H]2[C@](C)(O1)[C@@H](O)[C@@H](OC(C)=O)[C@H]1C(C)(C)CC[C@@H](OC(C)=O)[C@@]12C 238746281 CMNOUGDSKTYQBQ-VPRVCYBYSA-N 438.561 2.768 30 1 IFEF C[C@]1(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)c1cccc2ccccc12 61903115 CGBDMLZTCWGBLR-HSZRJFAPSA-N 433.489 2.821 30 3 IFEF COC(=O)[C@@H](NC(=O)O[C@@H]1CC[C@]2(CO2)[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@@H]1OC)C(C)C 45287015 GPOOYCMZMSDEPP-ZFBFKWEUSA-N 439.549 2.987 30 1 IFEF CNC(=O)c1ccc2c(c1)N1C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]1C2 1772655064 CAVMKQYMNTTYAP-MRXNPFEDSA-N 430.411 2.999 30 1 IFEF CNCCOC(=O)C=C1CC[C@@H]2[C@@H]([C@@H]1C)[C@H](O)C[C@@H]1[C@](C)(C=O)[C@H](OC(C)=O)CC[C@]12C 2356654955 QYQUUOBOLMCJEA-JESQADPTSA-N 449.588 2.656 30 1 IFEF Cc1ccc(S(=O)(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(CC=O)C2=O)cc1 73139461 NXQFTPUSAJTTSM-HSZRJFAPSA-N 447.516 2.683 30 1 IFEF CNS(=O)(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1OC 587897378 ZZEZRMMKMVDQHY-UHFFFAOYSA-N 441.336 2.621 30 1 IFEF CC(=O)Nc1cc(Nc2cc(Nc3ccn(CCO)n3)n3ncc(C#N)c3n2)ccc1C 96921694 CBOPBLLJBOXTGE-UHFFFAOYSA-N 431.460 2.544 30 1 IFEF CCOC(=O)[C@@H](C(N)=O)C1=Nc2cc([N+](=O)[O-])ccc2N/C1=C\C(=O)c1ccc(C)cc1 5596272 VDJKQNOKYLUAOC-DPWKNNTCSA-N 436.424 2.833 30 1 IFEF N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 72176944 APZGWFCDWRBKGO-VELGLUOQSA-N 444.896 2.820 30 1 IFEF N#Cc1cc(F)c2[nH]c(=O)c3cc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)cc3c2c1 219292133 CREAKVMPUSTGBR-CUKHNGKTSA-N 447.445 2.523 30 1 IFEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1CO[C@@H](C(=O)OC)[C@H](CC(=O)O)C(=O)OC 2356636651 PQGXHMLBJNDKCJ-DFDRHHIXSA-N 440.533 2.578 30 1 IFEF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)/C(O)=N/C[C@@H]2CCCO2)C(=O)[C@@]31C 2115628 XGDXGVGJOYVJQV-VXOUBLIBSA-N 440.500 2.736 30 1 IFEF CC#CCn1c(N2CCC[C@H](N)C2)nc2cnn(Cc3cccc4ccccc34)c(=O)c21 11686847 DFITYIQEMIOJGR-FQEVSTJZSA-N 426.524 2.745 30 1 IFEF COc1ccc([C@@H](C)[C@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1OC 13735730 QWQQFQAYTHDNGP-BVGQSLNGSA-N 433.526 2.871 30 1 IFEF C=CC(C)(C)[C@]12Nc3cc4c(cc3[C@]1(O)C[C@@H]1C(=O)N3CCC[C@H]3C(=O)N12)C=CC(C)(C)O4 2356326258 WEXJWWWGKFNWHW-PTODGXCASA-N 449.551 2.998 30 1 IFEF COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1)OC 8035767 KPYSXVDPYCPICV-PMXMSFGQSA-N 444.532 2.888 30 1 IFEF C[C@@H](C(=O)NO)N(Cc1ccccc1Cl)C(=O)NS(=O)(=O)c1ccc(Cl)cc1 10450236 XRNMSPJOJNFXEB-NSHDSACASA-N 446.312 2.788 30 1 IFEF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccsc2/C(=N/O)[C@H]1O 16958886 JPWKRBICFQIOPE-GGZYGRCTSA-N 431.514 2.594 30 1 IFEF C[C@@H]1CN(c2c(C#N)c(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)[C@H](C)CO1 28883731 OUKGRTYRZNWRML-VXGBXAGGSA-N 428.436 2.780 30 1 IFEF C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(C)c2)CC[C@@]3(O)[C@H]1C5 95555382 HFODSDRCVJYFFV-XGTKUTNFSA-N 446.547 2.839 30 1 IFEF CC#CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OC[C@]3(C)F)c2)cn1 169702986 MVLCYGXVHAGUKG-LEWJYISDSA-N 429.427 2.558 30 1 IFEF COc1cc2nc(N3CCN(/C(S)=N/C4CCCCC4)CC3)nc(N)c2cc1OC 25962767 NJQZMRWOOJIQAI-UHFFFAOYSA-N 430.578 2.970 30 1 IFEF CCC(=O)N(C)C[C@@H]1Oc2ncc(C#CCC(C)C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95711807 VNHCXTAMNXCBMO-UEXGIBASSA-N 429.561 2.568 30 1 IFEF O=C(C1CCC1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#CC4(O)CCCC4)cc3)[C@@H]2C1 95875522 MUNJTUOUULIUGC-GVAUOCQISA-N 436.596 2.894 30 1 IFEF COC(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@H]4C[C@@H]3[C@@H]3C[C@H]43)c(F)c2)cs1 220466500 YCGQHGQZFQYOAZ-TXQSJXHQSA-N 439.512 2.888 30 1 IFEF COC(=O)c1nn(CC(F)F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892159 LXONFGHIMPUPFY-UHFFFAOYSA-N 430.238 2.952 30 1 IFEF CN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)c1ccc(C#N)cn1 43063039 XEFAKHLQYOJTSO-SJORKVTESA-N 431.462 2.758 30 1 IFEF C/C(=N\n1c(N)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1=O)c1nc2ccccc2[nH]1 169353769 ZAPUYNNHHIWZLC-KVSWJAHQSA-N 438.407 2.898 30 1 IFEF N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3ccc(Cl)cc3)C2=O)cc1 72173043 VKCDPCCERFVJMZ-NRFANRHFSA-N 433.899 2.987 30 1 IFEF C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@@H]1[C@@H](O)C3 96085972 VABLHCSPDCPVNA-WXPHICKRSA-N 441.480 2.993 30 1 IFEF in-vitro COC(=O)C/C=C\[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccccc1C#N)[C@@H]23 299871589 YTTQBLYZZIONQT-FSGOZIGWSA-N 443.569 2.541 30 1 IFEF C#CCN1C(=O)[C@H](C(=O)OCC)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cccnc21 587519279 XQRMMHRSQOPNQD-RLWLMLJZSA-N 444.487 2.980 30 1 IFEF CSCC[C@@H](/N=C\c1c(O)nc(=O)n(-c2ccc(F)cc2)c1O)C(=O)OC(C)(C)C 1779666899 DPHFXTJPZDEZSW-MFLNWZAWSA-N 437.493 2.665 30 1 IFEF C=C(C(=O)O)[C@@H]1CC[C@](C)(O)[C@H]2CC[C@@](C)(O2)[C@H](OC(C)=O)CC[C@@](C)(OC)[C@@H](O)C1 2356513081 QTJFUWKWNTVSSO-YPNMBDMMSA-N 442.549 2.594 30 1 IFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)C[C@H](OC(=O)C3=C[C@@H](OC)OC3)[C@H]12 2356689201 BBXCDCLHFIFUNO-TXVWBRJLSA-N 432.469 2.543 30 1 IFEF CCOC(=O)Nc1cc(N[C@@H](C)/C(=N/O)c2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])c(N)n1 27198374 NOXYCTMZFJULIR-RYHXONBMSA-N 433.381 2.728 30 1 IFEF N#Cc1cnc(NC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCCN2CCCC2)C32CC2)s1 168358827 GVFGJNIWCWACKS-FCGDIQPGSA-N 439.585 2.774 30 1 IFEF COc1ccc(S(=O)(=O)n2cc(/C=N/N=C/N(C)C)c3c([N+](=O)[O-])cccc32)cc1 205819558 TXSMFFIDZSZTGL-VZLKJUJQSA-N 429.458 2.719 30 1 IFEF CN(Cc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)S(=O)(=O)c1ccc(C#N)cc1 586929030 PQBNUSUGSDAIBS-UHFFFAOYSA-N 430.799 2.669 30 1 IFEF O=C1C(=O)c2ccccc2C2=C1[C@]1(C(=O)Nc3c(C(F)(F)F)cccc31)N1NN=NC1=N2 1857572854 XIMCLPMSNGKUEF-LJQANCHMSA-N 438.325 2.587 30 1 IFEF C[C@H](C=C[C@@H]1O[C@]1(C)[C@@H]1O[C@H](CC(=O)O)CC[C@@H]1C)C[C@@H]1O[C@@H]1[C@H](C)[C@@H](O)[C@H](C)O 2356806510 VULMIWSIXLIOMO-JQSHXHCNSA-N 426.550 2.530 30 1 IFEF CCCCCNC(=O)[C@@H]1Cc2ccc(OCC(=O)NO)cc2CN1C(=O)OC(C)(C)C 45366007 GNMONFNHPILIBC-SFHVURJKSA-N 435.521 2.539 30 1 IFEF N#Cc1cccc(C(=O)Nc2nc3cc(C(=O)N4CCCCC4)cnc3n2CCCO)c1 64504076 ZVHIVGFNGBBJMU-UHFFFAOYSA-N 432.484 2.564 30 1 IFEF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2ncc(C#CC3CC3)cc2C1=O 95726511 PZOVVHZKRXAXNY-YDIMBITNSA-N 448.567 2.590 30 1 IFEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1N 587880004 AZRUQDODHOWPKQ-UHFFFAOYSA-N 436.251 2.981 30 1 IFEF CCOC(=O)c1ncc2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn12 587891065 LZAUFSAIXZXGHO-UHFFFAOYSA-N 431.279 2.923 30 1 IFEF CC#CC(=O)NC[C@@H]1CCNc2c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn21 1772589756 QWOJCOUKWDBABP-KRWDZBQOSA-N 429.480 2.938 30 1 IFEF CC(C)[C@@H](NC1=C(N=C2C=CC=C(C(=O)N(C)C)C2=O)NSN1)c1cccc(F)c1 2356704683 DIRZKQHTCHOXLB-QGZVFWFLSA-N 429.521 2.590 30 1 IFEF CCOC(=O)COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)C[C@H]2O)cc1 40753745 OGAZUDFIACIALS-QGZVFWFLSA-N 442.464 2.899 30 1 IFEF O=C(c1cccnc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CCC3CCCC3)cc1)[C@@H]2CO 95871343 LGHGVWYOLQGVPK-USZFVNFHSA-N 443.547 2.825 30 1 IFEF C[C@H](O)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)Nc4ccccc4)C[C@@H]23)cc1 95877008 ONYAVZAYLWWDRV-JNSABCDYSA-N 433.552 2.876 30 1 IFEF COc1cc2c3c(c1)O[C@](c1cc(C#N)c(=O)n(C)c1)(c1cc(F)ccc1O)[C@@H](C2)C3=O 587426183 AAGJWNQLQNVTJT-MHECFPHRSA-N 432.407 2.801 30 1 IFEF NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2[C@@H]1SC(=Nc1ccc(Cl)cc1)N2Cc1cccs1 2356858980 TXQHAWJPPKTXEJ-JSRQGNBESA-N 437.974 2.602 30 1 IFEF C=CCNC(=O)N[C@H]1[C@H]2C(=O)C[C@@H](c3ccc(O)cc32)[C@@H]1C(=O)OCC[Si](C)(C)C 253685977 IXUZLHJYTICRRL-RNQOJCNYSA-N 430.577 2.897 30 1 IFEF CC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCN(c4ccccc4F)CC3)[C@@H]2C[C@H]1O 1857537879 AJADKKGMZZDTBU-UDKQXVJBSA-N 444.547 2.754 30 1 IFEF CCOC(=O)N1C/C(=C/c2ccc(C(=N)N)cc2)C(=O)/C(=C/c2ccc(C(=N)N)cc2)C1 13803396 TWZIVIWYTGUGQA-UHWBUFEVSA-N 431.496 2.763 30 1 IFEF N#Cc1ccc(Cn2cncc2CN[C@@H]2CCN(C(=O)c3ccccc3Cl)C2=O)cc1 72174990 HPSGNYRPLZTKLH-OAQYLSRUSA-N 433.899 2.987 30 1 IFEF N#CCNC(=O)[C@@H](CSC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 82065024 UQTVRJQJXDZAST-GOSISDBHSA-N 427.482 2.991 30 1 IFEF CO[C@@H]1[C@@H](C)C[C@@]2(Cc3ccc(C#N)cc3[C@@]23NC(=N)N(C[C@H]2CCCO2)C3=O)C[C@H]1C 473198069 RRWJBJFMOGIAEN-YDAGUJBMSA-N 436.556 2.923 30 1 IFEF COc1ccc(Cl)cc1C#Cc1ccc(N2CCN(S(=O)(=O)N(C)C)CC2)cc1 587919817 YDSROAVYKNZWPN-UHFFFAOYSA-N 433.961 2.677 30 1 IFEF CC1(C)OB(c2ccc3c(c2)[C@@]2(CCO3)N[C@H](C(=O)O)Cc3cccc(F)c32)OC1(C)C 962906527 YNDCITDFOPDLRD-MHECFPHRSA-N 439.292 2.750 30 1 IFEF COc1ccn2c(C(=O)N[C@H]3C(C)(C)[C@H](Oc4ccc(C#N)c(C)n4)C3(C)C)cnc2n1 102969022 VCEXHZLXIULNFH-BGYRXZFFSA-N 434.500 2.925 30 1 IFEF CCOC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 1857622951 MGGJLUDZHXFKCV-ACPPDUFVSA-N 434.529 2.962 30 1 IFEF FC(F)(F)c1nn(CN2CCN(c3ncccn3)CC2)c(=S)n1/N=C/c1ccccc1 103220493 GJDXUWKICWXHMY-DHRITJCHSA-N 448.478 2.885 30 1 IFEF N=C(N)N/N=C/c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1ccc(Cl)cc1 473154604 JCZPGUCYHYUANV-ODCIPOBUSA-N 428.796 2.826 30 1 IFEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)[C@@H]3C(=O)C[C@H](C4=C[C@@H](O)OC4=O)[C@@]3(C)CC[C@H]21 2356621904 UNNDUJZAXNGVNN-VCSATZPPSA-N 442.552 2.968 30 1 IFEF CC1=CC[C@@]23OC(C)(C)[C@@H](O)C=C2C(=O)c2c(cc(O)c(c2O)CC(CO)=CC1)C3=O 2356683928 HFBASMIVABLIAD-MHECFPHRSA-N 426.465 2.513 30 1 IFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)C[C@H](OC(=O)C3=C[C@H](OC)OC3)[C@H]12 2356689203 BBXCDCLHFIFUNO-XNTOXWQXSA-N 432.469 2.543 30 1 IFEF C=CCN1Cc2csc3c(C(=O)O)c(=O)c4cc(F)c(N5CCN(C)CC5)c1c4n23 13600100 YDNBDBCEXOULNA-UHFFFAOYSA-N 428.489 2.609 30 1 IFEF COC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)Cc2ccccc2)s1 1857562582 XZVNSIWQHVRHMJ-IRXDYDNUSA-N 430.526 2.606 30 1 IFEF CCOC(=O)N[C@@H](CC(=O)N1CCN([C@H](C#N)c2cccnc2C)CC1)c1ccccc1 13833239 NKMQPAKWPXVSET-FCHUYYIVSA-N 435.528 2.976 30 1 IFEF C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2[C@]2(CO2)[C@@H](OC(C)=O)C[C@@H]3C(C)C)[C@](C)(OC(C)=O)CC[C@@H]1O 73195644 MRLKNBMAHKIZKS-PWLVGILOSA-N 436.545 2.786 30 1 IFEF in-vitro CC1(OC(=O)C(F)(F)F)CCC(C[C@@H](NC(=O)c2ccccc2)C(=O)NCC#N)CC1 82064616 OYCOQPIWUZCATA-CZDRUDQFSA-N 439.434 2.869 30 1 IFEF O=C(C1CCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@@H]2C1 95797576 PNTOBEGYTHNSOZ-ARNLJNQMSA-N 432.495 2.523 30 1 IFEF C=CCCOC(=O)N/C(=N/C(C)C)NC1=NC(=O)C(=O)N1c1ccc(Cl)c(Cl)c1 28528530 MUMBCNBTNPNCPP-UHFFFAOYSA-N 440.287 2.879 30 1 IFEF CCOC(=O)/C=C/c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CCN1C 95591443 OYVWHFRDNREIIJ-APQOQPOSSA-N 427.497 2.594 30 1 IFEF CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)NCCC1CCN(C)CC1 1772603363 IYFWLBGKCWAFAD-UHFFFAOYSA-N 446.559 2.969 30 1 IFEF C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc(C(F)(F)F)c1 13863167 DWXQUBSZXXPHRE-NSHDSACASA-N 447.391 2.698 30 1 IFEF O=C(C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)c1ccccc1)NO 26672197 OWWMDXXNXLRIMR-GOTSBHOMSA-N 445.519 2.710 30 1 IFEF O=C(CC1CC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4ccc(F)cc4)cc3)[C@H]2C1 95798109 XPRXVHRXPFAXOR-JQYIIUTOSA-N 432.495 2.523 30 1 IFEF CC(=O)N1C(=O)/C(=N\c2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c2ccccc21 31910232 ITJHCSIKHAPLTF-QQTULTPQSA-N 449.492 2.908 30 1 IFEF C=C[C@](C)(O)C[C@@H](O)[C@]1(C)C2=C([C@H](OC(C)=O)C[C@@H]1C)[C@@](C)(COC(C)=O)C(=O)CC2 36472087 QIFOGQJGAIFKAU-ZRFYUPDQSA-N 436.545 2.881 30 1 IFEF CC(=O)O[C@@H]1CCC(C)=C[C@]2(O)OC(=O)C(C)=C2C[C@@H]2[C@]3(C)O[C@@H]3C[C@@H](OC(C)=O)[C@@]21C 2356443249 GCUZGABQVFCIAW-QAEIPIRZSA-N 448.512 2.726 30 1 IFEF O=C[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1cccc2ccccc12 36287376 UFZQCWXYPQNRJG-RBBKRZOGSA-N 436.533 2.919 30 1 IFEF C[C@@H]1CC/C(=N\Nc2ccc(I)cc2)c2ncc(C(=O)O)c(=O)n21 40466244 JLRAWQWRRQHNJU-FLNUOUKISA-N 438.225 2.717 30 1 IFEF C[C@H](O)C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)Nc4ccccc4)C[C@H]23)cc1 95877007 ONYAVZAYLWWDRV-KTEAYJLESA-N 433.552 2.876 30 1 IFEF CC(C)CO/N=C1\C[C@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N([C@@H](C)c4ccccc4)C(=O)[C@@H]3CC[C@@H]12 169313835 FKTMMRPUBKKEBV-DMJTVPRSSA-N 428.529 2.529 30 1 IFEF C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(=C\C)COC(C)=O)C=C(C)[C@@H]1C[C@H](OC(C)=O)C(=C)[C@@H]12 238737477 BNBOLBVFHQXKBS-LGCYGKLHSA-N 444.480 2.589 30 1 IFEF C=CCn1cc(C(=O)N(C)C2CCN(c3cc(C4CC4)ncn3)CC2)c2cc[nH]c2c1=O 1772597315 CNQUYQGWPYEFFR-UHFFFAOYSA-N 432.528 2.924 30 1 IFEF C=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@H]2C(=C(C)C(=O)[C@H]2NC(=O)CNC(=O)c2ccccc2)C1 1857583855 KOJXRDJHJCVQIE-IZFJRYAXSA-N 438.524 2.582 30 1 IFEF N#Cc1c(NCCN2CCNCC2)sc(C(=O)c2ccc(Br)s2)c1N 1857602538 DUSDCWGRDZMGDG-UHFFFAOYSA-N 440.392 2.574 30 1 IFEF CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCc1ccccc1Cl 13650619 HNURLHWYFFLVEN-FHWLQOOXSA-N 438.952 2.844 30 1 IFEF CC(=O)N(O)CCCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C 29058962 TVCNRGWFGAUOTR-UHFFFAOYSA-N 425.415 2.934 30 1 IFEF N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc(C4CC4)cs3)CC2)CC1 84689853 DHJLVNDEWZLWNB-IAGOWNOFSA-N 427.574 2.648 30 1 IFEF C[C@@]1(CC(=O)ON2C(=O)CCC2=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587345445 ZMPVQWIXTYXWCP-IRLDBZIGSA-N 427.384 2.646 30 1 IFEF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1cn2cc(C#N)ccc2n1 963149896 PMIOUORZNGFFOE-HOCLYGCPSA-N 425.470 2.998 30 1 IFEF CC(=O)OC[C@H]1[C@]2(C)C(=O)C=C[C@H]3C(=O)O[C@@H]([C@H]4O[C@H]5C[C@@H](c6ccoc6)C=C5[C@]41C)[C@H]32 2356708108 DYUYDCZJFSICQV-HTIZNJOQSA-N 438.476 2.963 30 1 IFEF Cc1cc(COc2ccc(C[C@@H]3[C@@H](C(=O)NO)CCS3(=O)=O)cc2)c2ccccc2n1 28570432 BZIUKEPVFXHVPZ-RBBKRZOGSA-N 440.521 2.973 30 1 IFEF C#CCn1c(=O)n(-c2cc(Cl)ccc2C)c(=O)c2c3c(sc21)CN(C(C)=O)CC3 9830551 LJQWOZSYHZJMPN-UHFFFAOYSA-N 427.913 2.714 30 1 IFEF CC1(C)Oc2ccc(C#N)cc2[C@@H](Oc2ccc(=O)[nH]n2)[C@@]1(O)COC(=O)c1ccccc1 26834811 HKORSWPQMKWITQ-QPPBQGQZSA-N 447.447 2.521 30 1 IFEF COC1CC(CN2CC[C@@H](n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)[C@H](C#N)C2)C1 220702230 GKJTVOOZNINESY-QMHOHPBOSA-N 426.496 2.676 30 1 IFEF COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@]21N[C@H](N)N(Cc2ncco2)C1=O 1772576142 POBQRQXGRWMUBH-RFTKNZGOSA-N 446.551 2.637 30 1 IFEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(C)=CC[C@H](OC(C)=O)C(C)=CC[C@H](OC(C)=O)[C@@]1(C)O[C@H]21 2356379836 JIGSIVJOPLTXIT-YVKHYRRTSA-N 448.512 2.543 30 1 IFEF CCS(=O)(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccc(C#N)cc4)cc3)[C@@H]2C1 95875254 GTXMDGHBTNSPFJ-RBZQAINGSA-N 439.581 2.799 30 1 IFEF N#C[C@@]1(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)[C@H]2COC[C@H]21 100082921 UCXXGCVZIWXZMD-NRAANUMRSA-N 446.442 2.542 30 1 IFEF COc1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn2c([N+](=O)[O-])cnc12 587891321 YIVAQOCWLXAWRM-UHFFFAOYSA-N 434.239 2.663 30 1 IFEF C#CCOC(=O)C[C@H]1C(C(=O)OCC#C)=C(N)Oc2cc(C)c(-c3cccc(N)c3)c(C)c21 653687127 VMFVPJWHUXWHSK-LJQANCHMSA-N 444.487 2.942 30 1 IFEF CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)NCC(F)(F)C(C)(C)O 1772626334 GMBKTXIYSWLFKY-UHFFFAOYSA-N 443.458 2.643 30 1 IFEF C=C(C)C(=O)N1C[C@]2(CC(c3cccc(NC(=O)CCCCC)c3)=NO2)C[C@H]1C(N)=O 13478593 VVJWWRSTRZGPSL-CVDCTZTESA-N 426.517 2.731 30 3 IFEF CCCCN1C2=N[C@@H]3C=CC=CN3C(=O)C2=C[C@H](C(=O)OCC)/C1=N/C(=O)C(C)(C)C 95798581 PIPIESKASDHBFF-SDPPVLNASA-N 426.517 2.829 30 1 IFEF O=c1nc(OC[C@H]2COc3ncccc3O2)cc2n1CCc1cc(C#CC3CC3)ccc1-2 219836747 CTDHVCOIPJADLW-IBGZPJMESA-N 427.460 2.842 30 1 IFEF CNC(=N)Nc1cc(CCC=CC(=O)CCc2ccc(O)c(OC)c2)cc(OCO)c1O 2356775730 AGFITRVQMPHHHW-UHFFFAOYSA-N 443.500 2.692 30 1 IFEF Cn1nc(C(F)(F)F)cc1-c1ccc(C[C@@H](C#N)NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)c(F)c1 219321733 MYYLJSMDWKTSJL-YGTYGHESSA-N 435.425 2.936 30 1 IFEF COc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1 226109929 DXIREUBTMLPQQO-KBARZSOFSA-N 431.374 2.547 30 1 IFEF C=CCNC(=O)N[C@H]1[C@H]2C(=O)C[C@@H](c3ccc(O)cc32)[C@H]1C(=O)OCC[Si](C)(C)C 253685963 IXUZLHJYTICRRL-NBYUQASBSA-N 430.577 2.897 30 1 IFEF CCCN1C(=O)N(C2CCCCC2)C(=O)[C@@H]1CCC(=O)Nc1ccc(C(=O)NO)cc1 1857603839 QHAUBCUDBDUGDO-SFHVURJKSA-N 430.505 2.900 30 1 IFEF Cc1ccc2c(/C=N/NC3=NCCN3)c3ccccc3c(/C=N/NC3=NCCN3)c2c1Cl 27562311 UFRICKZDAMYRPG-GTBNVNCYSA-N 446.946 2.720 30 1 IFEF N#Cc1nc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2nc1C#N 586962735 YRWVPEFZIBQHKJ-KKXDTOCCSA-N 433.497 2.791 30 1 IFEF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@H]1c1cn2cc(C#N)ccc2n1 963149890 PMIOUORZNGFFOE-GDBMZVCRSA-N 425.470 2.998 30 1 IFEF C=C1[C@H](O)[C@@]23C[C@@H]1C[C@@H]1OC(C)(C)O[C@@H]4CCC(C)(C)[C@@H]5[C@H](OC(C)=O)[C@@]2(O)OC[C@]54[C@@H]13 2356736082 SQVFTTHBEBEDMR-MSXGZZENSA-N 448.556 2.537 30 1 IFEF C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356755988 JQASNYDWCUYKKR-KTEOLQIHSA-N 442.556 2.887 30 1 IFEF CC(=O)N1CCN(CC#Cc2ccc(CN(CC(C)(C)C)c3ccnc(C#N)n3)cc2)CC1 29052033 CVWJHUXMUWIQJH-UHFFFAOYSA-N 444.583 2.917 30 1 IFEF CNS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cc(C#N)cnc3OC)cs2)cc1 1857630526 UAKBXIRICVLFJR-UHFFFAOYSA-N 442.522 2.780 30 1 IFEF O=C(C[C@@H](CC1CCCC1)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1ccc(F)cn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c1csc(C(C)(C)[C@@H](O)CC=C[C@@](O)(CO)CCNC(=O)OC)n1 2356524961 RLXUGGXKLZEBBM-AVRDEDQJSA-N 438.590 2.872 30 1 IFEF CCOC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)c1ccc(CC(C)C)cc1 28642701 UAODFZQNTNWKTN-VDGAXYAQSA-N 434.602 2.957 30 1 IFEF N#CCNC(=O)[C@H](Cc1nccs1)NC(=O)c1ccc(-c2ccccc2Cl)nc1 82065600 PBXGEXJIVSWIKD-KRWDZBQOSA-N 425.901 2.839 30 1 IFEF C#Cc1cccc(Nc2ncnc3cc4oc(=O)n(CCCN5CCOCC5)c4cc23)c1 84669567 XBUNTIFKJLRDJJ-UHFFFAOYSA-N 429.480 2.985 30 1 IFEF CCO[P@@](=O)(c1ccc(OC)cc1)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)NO 299805901 OHBFRMUALPHZIT-WRGVRERRSA-N 429.413 2.964 30 1 IFEF C[C@@]1(CCC(=O)Nc2c(O)ccc(C(N)=O)c2O)C(=O)C=C[C@]23C[C@@H]4C[C@@H](O[C@]4(C)C2)[C@@H]31 2356712690 KUDPXYYGDAJFNU-JCPMAVCESA-N 440.496 2.634 30 1 IFEF O=C(N[C@@H]1Cc2ccccc2[C@@H]2CCC[C@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1 1555087 RIWRWPXUDHZKIO-MHTWAQMVSA-N 438.549 2.775 30 1 IFEF CC(=O)OCC(=O)[C@]1(O)[C@@H](OC(C)=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2128717 GRCWXHPFQUZOFQ-DQKLJIJWSA-N 446.540 2.923 30 1 IFEF biogenic C=CCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccc(CC)cc3)cc2c1=O 6181202 HQUVFGQHUTZOJT-UHFFFAOYSA-N 425.510 2.831 30 1 IFEF COCCCNc1ncc(C(=O)N(CCC#N)CCC#N)c(-c2cccc([N+](=O)[O-])c2)n1 82135029 GCNYNSUVJVLKCL-UHFFFAOYSA-N 437.460 2.770 30 1 IFEF O=C(c1ccccc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@H]2C1 95795862 HLUMIGPJDFVQJK-SLQPCKNISA-N 436.511 2.898 30 1 IFEF CC(C)NC(=O)N1CCC(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)CC1 221931170 ZIKPNLITXLPCGH-BJESRGMDSA-N 437.588 2.675 30 1 IFEF C[C@@H]1CC[C@@H]2N(C[C@@H]3[C@H]([C@H](O)C[C@@]4(O)[C@H]5CCC6=CC(=O)CC[C@@]6(C)[C@@H]5C[C@H]34)[C@]2(C)O)C1 257776096 ZKKWMLFTHMABAU-IYSGFOBISA-N 443.628 2.921 30 1 IFEF CN([C@@H]1CCc2c(CC(=O)O)c3ccc(C#N)cc3n2C1)S(=O)(=O)c1ccc(F)cc1 66102383 WAOXAIPADUUGNA-MRXNPFEDSA-N 441.484 2.915 30 1 IFEF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCCC3)cc2O[C@H]1CN(C)C 95714487 FHGDTQUUOJREOP-YDHSSHFGSA-N 448.629 2.949 30 1 IFEF C=C1[C@H]2C[C@@H]3[C@H]4N5C[C@]6(C)C[C@H](OC(=O)c7ccccc7)C[C@]47[C@H]([C@H]2O)[C@]3(C[C@H]5[C@@H]76)[C@@H]1O 255193416 AHJYUWVTHMSHBB-LAFOVSIUSA-N 433.548 2.629 30 1 IFEF CC(C)(O)CC(=O)NCCSc1nonc1C(=NO)Nc1ccc(F)c(C(F)F)c1 1857581243 JUDBYLPKWCJUBM-UHFFFAOYSA-N 447.439 2.764 30 1 IFEF O=C1C(N2CC2)=C(N2CC2)C(=O)c2c(OS(=O)(=O)c3cccc4ccccc34)cccc21 29242958 UZXDOTRUMDBHCU-UHFFFAOYSA-N 446.484 2.829 30 1 IFEF COCCN=c1scc(-c2ccc3c(c2)NC(=O)CO3)n1NC(C)=C1C=CC(=O)C=C1 263591788 TYHQMBWNVSIPPV-UHFFFAOYSA-N 438.509 2.607 30 3 IFEF Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCNCC3)cc2)c2ccccc2n1 34355011 BODLESUVCQEUII-UHFFFAOYSA-N 448.523 2.870 30 1 IFEF in-vitro CC(C)C[C@H](NC(=O)c1ccc(NC(=O)OCCc2ccccn2)cc1)C(=O)NCC#N 82061476 IFENLHTWJWLSBV-FQEVSTJZSA-N 437.500 2.657 30 1 IFEF CNC[C@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95727509 VNHNQUNRUKVIBW-NJNPRVFISA-N 434.602 2.606 30 1 IFEF CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1cccc(OC(F)(F)F)c1 473114697 OYSNJOXPTBUMBO-DNTJNYDQSA-N 433.799 2.936 30 1 IFEF CCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)[C@H]1CO 1772605630 SKZDSQARTVFPBL-NJYVYQBISA-N 427.526 2.529 30 1 IFEF CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]21C 1857569163 HTJFRKHNCHTUNL-WXLIAARGSA-N 438.948 2.714 30 1 IFEF C=C(C)[C@H]1CC=C(C(=O)OC)CC(=O)C[C@](C)(O)C=C2C=C(C(=O)OC)[C@@](OC)(C1)O2 2356588241 MRNBCVZNASEYRL-IRBZQWRBSA-N 434.485 2.528 30 1 IFEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1CO[C@@H](C(=O)OC)[C@@H](CC(=O)O)C(=O)OC 2356636652 PQGXHMLBJNDKCJ-FOCYHEQYSA-N 440.533 2.578 30 1 IFEF COc1ccc(-c2ccc(S(=O)(=O)N[C@H](CC#CCN3CCCC3)C(=O)O)cc2)cc1 13862465 PTRUGAYWWQMKAT-JOCHJYFZSA-N 442.537 2.583 30 1 IFEF COC1=C(Br)C(=O)c2c(c(COC(C)=O)c3n2CCC[C@@H]3OC(C)=O)C1=O 29337798 DLSNENHZPXQVTQ-NSHDSACASA-N 440.246 2.581 30 1 IFEF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)/C(C)=C\C)[C@@H]12 238772463 UHWAWGCDKJMSNN-OTZUQKQKSA-N 432.469 2.733 30 1 IFEF biogenic CN(C)CCNc1ccc(Nc2nccc(-c3ccc(N4CC[C@H](O)C4)c(C#N)c3)n2)cn1 219377012 XVPLDOMJRPSLNW-FQEVSTJZSA-N 444.543 2.698 30 1 IFEF C=C[C@](C)(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)[C@H](O)CC[C@]21C)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O 238735512 QVXVVPCDFSDCBD-XXNWWSHKSA-N 438.605 2.937 30 1 IFEF C=C(C)[C@H](O)Cc1c(OC)c(O)cc2oc3c4c(cc(O)c3c(=O)c12)O[C@@H](CO)C4(C)C 1772588826 MELTVOCEXJVGBK-PXAZEXFGSA-N 442.464 2.876 30 1 IFEF Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@](O)(c2ccccc2)C(F)(F)F)CC1 13833209 RBBXNISSVQRRRT-CTNGQTDRSA-N 432.446 2.939 30 1 IFEF CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCS(=O)(=O)O 49781438 QEBKYJGIZZWWER-UHFFFAOYSA-N 435.449 2.567 30 1 IFEF CCc1ncnc(-c2ccc(C(=O)N3CC[C@H](O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 148751741 LAIACFMZANZCBH-KRWDZBQOSA-N 447.926 2.943 30 1 IFEF O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCCCS)[C@@H]1COc2ccccc2O1 13586970 XKEYABKITNPJQY-NQIIRXRSSA-N 440.521 2.898 30 1 IFEF COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCC#N 82209969 RASLTRSRUAUZPM-NHCUHLMSSA-N 427.545 2.834 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CC(=O)N2CCNCC2)cc1 587884647 PACYJPZFEDCFQR-UHFFFAOYSA-N 444.362 2.678 30 1 IFEF CCOC(=O)C1=C(NC=Nc2ccccn2)N=C2NNC(C)=C2[C@H]1c1ccc(N(C)C)cc1 1857655954 QMESIIZKBHSWAX-HXUWFJFHSA-N 445.527 2.749 30 1 IFEF C=C1CCN([C@@H](Cc2ccccc2)C(=O)N2CCOCC2)S(=O)(=O)c2ccccc21 12479089 UWWVXGYOPGLJMC-NRFANRHFSA-N 426.538 2.564 30 3 IFEF C[C@@H](O)[C@H](C(=O)NO)N1Cc2cc(C#Cc3ccc(-c4ccccc4)cc3)ccc2C1=O 66066211 SCYFEMLPLHOLBE-MZNJEOGPSA-N 426.472 2.964 30 1 IFEF CC(C)NC(=O)C1=C(c2ccccc2)c2ccc(OCCN3CCOCC3)cc2/C1=[N+](/C)[O-] 101141163 PABDRXDANVHXTC-AZPGRJICSA-N 449.551 2.667 30 1 IFEF CCO[P@](=O)(c1ccc(OC)cc1)N1C[C@H]2Nc3ccccc3[C@H]2C[C@@H]1C(=O)NO 299805910 AVBJISHPTVGUMF-SYFFQTHUSA-N 431.429 2.708 30 1 IFEF CC1(C)C(=O)C=C[C@@]2(C)C1=C(O)C(=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)O[C@@H]3O)C[C@@H]3O[C@]312 2356709136 PTNACZVTCIXURY-REKRDCMZSA-N 440.492 2.544 30 1 IFEF CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccc(Cl)cc1)CC(=O)NO)C(C)(C)C 3813625 DZZFIOQATPLRLB-RDTXWAMCSA-N 441.956 2.678 30 1 IFEF COc1ccc([C@@H](C)[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1OC 13735724 QWQQFQAYTHDNGP-XWIAVFTESA-N 433.526 2.871 30 1 IFEF COCCOc1cc2ncnc(/N=C3/CC(=O)C(Br)=CC3=O)c2cc1OC 169719140 NKWMEUFBTWXQJP-XKZIYDEJSA-N 434.246 2.557 30 1 IFEF C/C(CCN1CCCCc2nc(C)c(C)cc21)=N/O[C@H](C)c1cn([C@@H]2COC[C@@H]2O)nn1 195472292 KQXSFYAQHUEZEC-ATBZQXHTSA-N 442.564 2.909 30 1 IFEF CCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]21C 1857536529 ALINSFFSOAHJII-KMGLYGGSSA-N 448.531 2.857 30 1 IFEF COC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)CCCCCCCC(=O)NO 29123805 LPSYBPXEZGCRHK-INIZCTEOSA-N 443.338 2.886 30 1 IFEF COc1ccc(C2=NN=C3[C@@H](F)CC4=C([C@H](C5CC5)C=C(C(=O)O)C4=O)N3C2)cc1OC 1857550395 FHJVAAACXWUKJL-BBRMVZONSA-N 439.443 2.738 30 1 IFEF C=C(CCC(=O)OC)[C@@H](O)Cc1c(O)cc2c(c1O)C(=O)C[C@H](c1ccc(O)cc1)O2 2356445032 RZYFKQQLSKFQSO-QFBILLFUSA-N 428.437 2.923 30 1 IFEF CN(C)c1cccc2c(S(=O)(=O)N3Cc4ccccc4C[C@H]3C(=O)NO)cccc12 27519011 RNMKXQYTQJNJRJ-FQEVSTJZSA-N 425.510 2.527 30 1 IFEF COC1=C(Br)C(=O)c2c(c(COC(C)=O)c3n2CCC[C@H]3OC(C)=O)C1=O 29337795 DLSNENHZPXQVTQ-LLVKDONJSA-N 440.246 2.581 30 1 IFEF O=C(C1CCC1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CCc3ccccc3)cc1)[C@@H]2CO 95797579 GZGLUPGNNREEHK-RMTZWNOUSA-N 428.532 2.578 30 1 IFEF COC1CC(CN2CC[C@@H](C#N)[C@H](n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)C2)C1 205073516 UORAQZUXZPAZDG-UTFARKJXSA-N 426.496 2.676 30 1 IFEF C[C@](O)(CS(=O)(=O)c1ccccc1)c1cn(-c2ccc(C#N)c(C(F)(F)F)c2)nn1 299821320 KEGUJMQZSLFVCC-SFHVURJKSA-N 436.415 2.839 30 1 IFEF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(C#N)c2)o1 1857593225 KWDFYXHPIWMTET-GOSISDBHSA-N 426.473 2.666 30 1 IFEF C=C1C[C@@]23C=CC(=O)[C@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@H]1C[C@@H]3O 2356617593 KCPPASJQWABQQM-ABBFWIGBSA-N 441.480 2.993 30 1 IFEF CO[C@]1(C)O[C@H]2[C@@H](OC/C=C/c3ccccc3)C=C(COC(C)=O)C(=O)[C@@H]2O[C@@]1(C)OC 73196810 JJMVBBNINKLBBR-XCZAVDOLSA-N 446.496 2.666 30 1 IFEF CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)CC1CC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O 95701769 WFKYUKXJYAJZHC-DNVFCKCGSA-N 448.629 2.805 30 1 IFEF COCCOc1ccc(-n2ccc3c[nH]c(=N)nc32)cc1C#C[C@@](C)(O)c1nccs1 1857570466 ORDBLPJBUGAXCV-JOCHJYFZSA-N 435.509 2.574 30 1 IFEF Cc1cc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1S(N)(=O)=O 587893613 ZKSRSVVZNQAGNB-UHFFFAOYSA-N 429.300 2.799 30 1 IFEF C=CC(C)(C)c1[nH]c2c(C[C@H](O)C(C)(C)OC)cccc2c1C=C1NC(=O)[C@@H](C)NC1=O 2356441140 GLTPMFUAKYLYRX-KUHUBIRLSA-N 439.556 2.935 30 1 IFEF COc1ccc(C(=O)/N=C(/NC(=O)c2ccc(OC)cc2)Nc2ccc(C(N)=O)cc2)cc1 27095742 MHCJQGJVWMNTHX-UHFFFAOYSA-N 446.463 2.841 30 1 IFEF CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC[C@@]1(C)N 71294699 XWLWMKMJISLPBG-NJRDNMGOSA-N 446.479 2.502 30 1 IFEF C[C@@H](O)C#Cc1ccc([C@H]2[C@H]3CN(C(=O)c4ccc(F)cc4)CCCCN3[C@H]2CO)cc1 95873476 AVDDILSFBLOXQV-UWCPCEDSSA-N 436.527 2.623 30 1 IFEF C[C@@](CCc1ccc(OCc2nc(C3CCCC3)no2)cc1)(C(=O)NO)S(C)(=O)=O 169686512 RUSLABRKKRYRJF-HXUWFJFHSA-N 437.518 2.548 30 1 IFEF OC1CCN(C[C@H](O)CO/N=C/c2ccc(OC(F)F)c(OC3CCCC3)c2)CC1 473134770 HTIQENVVWCWDSV-KZKMUKRCSA-N 428.476 2.778 30 1 IFEF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(C#N)cc3[nH]2)C(C)C)cc1 586933388 QSEWRZJHMIQGOU-HXUWFJFHSA-N 425.514 2.746 30 1 IFEF C#CCN(Cc1nc2c(O)nc(N)nc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193145 BNJOPQPSWDTBBA-UHFFFAOYSA-N 440.463 3.025 30 1 IFEF C=C[C@H]1CN(CCNC)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1 1772603970 OBGYHLVDSFBHEE-VHSSKADRSA-N 446.400 2.769 30 1 IFEF CC=C(C)C(=O)O[C@@H]1[C@H](O)[C@]2(C)[C@H](CCC[C@]23CO3)[C@@](C)(CCC2=CC(=O)OC2)[C@]1(C)O 2356566514 KRXVJMGQMINQIO-NFHPUKESSA-N 448.556 2.835 30 1 IFEF C=C[C@H]1CN(CC(=O)O)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1 1772607345 CWGQECKQFWBWHJ-XZJROXQQSA-N 447.340 2.634 30 1 IFEF CCC[C@@H]1CC=C(C)C(=O)CC(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)O1 1857773892 YSNFMBLAIYADSY-NJYVYQBISA-N 440.540 2.726 30 1 IFEF C=C[C@]1(C)C=C2C(=O)C(O)=C3[C@](C)(COC(C)=O)[C@H](OC(C)=O)C[C@@H]4C[C@]34[C@]2(O)CC1 2356743081 AIFYKUFNNUBOSA-VGVWZTTESA-N 430.497 2.936 30 1 IFEF COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)NCCC#N)c1 82209619 GZLCNGYJYZZXJF-TZIWHRDSSA-N 443.544 2.914 30 1 IFEF O=C(C1CCCC1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CCc3ccccc3)cc1)[C@@H]2CO 95866858 AUZDSIUKMFHTTQ-CMTIAEDTSA-N 442.559 2.969 30 1 IFEF C[C@H](O)C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)c4ccc(F)cc4)C[C@H]23)cc1 95873478 AVDDILSFBLOXQV-YCXHYSRHSA-N 436.527 2.623 30 1 IFEF C=C1C[C@H](OC(C)=O)[C@]23C(C(=O)OC)=CCC[C@H]2[C@]12C[C@H](c1ccoc1)O[C@H]2O[C@H]3O 169336342 HTVMZRDDOHBSER-CDSWCQBOSA-N 430.453 2.790 30 1 IFEF CC[C@H](C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O 1772589712 MDZLMPSQMGFHSW-SCLBCKFNSA-N 439.495 2.736 30 1 IFEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)C[C@H](OC(C)=O)[C@]4(CO4)[C@H]23)[C@@](C)(OC(C)=O)CC[C@H]1O 2356621676 MRLKNBMAHKIZKS-IQLALFATSA-N 436.545 2.786 30 1 IFEF CC(=O)C=C(O)C[C@]1(O)Cc2c(c(O)c3c(O)cc(O)cc3c2CC=C(C)C)C(=O)[C@@H]1O 2356740896 SKHLOOKFZVSRKY-ZEQRLZLVSA-N 442.464 2.717 30 1 IFEF COC(=O)N(C)[C@H](CC(=O)N1CCN([C@H](C#N)c2cccnc2C)CC1)c1ccccc1 13833256 KCNFJCRMUHVBER-FGZHOGPDSA-N 435.528 2.929 30 1 IFEF C=C(C)[C@H]1Cc2c(cc(O)c3c2O[C@H]2[C@@H](O)Oc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1 34294303 RMAYNNFCPNGTQW-LMIJESTBSA-N 426.421 2.727 30 1 IFEF CS/C(=N\C#N)NC[C@H]1CN(c2ccc(N3Cc4cccnc4C3)c(F)c2)C(=O)O1 40763275 KCJZLROYMPJDER-HNNXBMFYSA-N 426.477 2.856 30 1 IFEF C=CCc1cccc2nc(Cc3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)[nH]c12 586957271 VGOYRJBKYVELDS-UHFFFAOYSA-N 427.526 2.912 30 1 IFEF C[C@H]1O[C@@H]1C=CC(=O)OC1=C(c2ccc(O)cc2)C(=O)C(O)=C(c2ccc(O)cc2)C1=O 2356512863 HTMKGJVGPMKCNS-SJKOYZFVSA-N 434.400 2.817 30 1 IFEF C=C(C)[C@H]1Cc2c(oc3c4c(cc(O)c3c2=O)OC(C)(C)C=C4)[C@]23O[C@]12C(=O)C(O)=CC3=O 13373260 OKKNFQLWCBMTDX-AQILLEIESA-N 448.427 2.989 30 1 IFEF C=C([C@H](CC=C(C)C)OC(=O)/C(C)=C\C)[C@@H]1[C@H](OC(C)=O)C(=O)[C@@]2(C)O[C@H]2[C@@H]1OC(C)=O 38992263 ZCWNIRCWJUACBO-PEYFLKHFSA-N 448.512 2.997 30 1 IFEF COCC#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(C(=O)NC4CCCC4)C[C@@H]23)cc1 95877261 LNDCJTLPGUEJLJ-KMDXXIMOSA-N 425.573 2.561 30 1 IFEF N#Cc1cccc(COc2ccc3c(c2)CN2C(=O)[C@H](CO)N(C4CCCC4)C(=O)[C@H]2C3)c1 473089221 KODLJHJMADYXCU-RPWUZVMVSA-N 445.519 2.536 30 1 IFEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1C(=O)O 587918107 ANYXVORAKRGAGW-KRWDZBQOSA-N 449.912 2.904 30 1 IFEF CC[C@H](C)C(=O)O[C@]12C[C@H](C)[C@@]3(O)[C@@H]4C=C(C)C(=O)[C@@]4(O)CC(CO)=C[C@@H]3[C@H]1C2(C)C 2356538896 UTWPUNYNNNYPEZ-FVDQUOCYSA-N 432.557 2.556 30 1 IFEF COCC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1NC(C)=C1C=CC(=O)C=C1 13120586 TYHQMBWNVSIPPV-FCQUAONHSA-N 438.509 2.607 30 1 IFEF CC(C)C[C@@H]1CC(=O)N([C@@H](CC2CCCCC2)C(=O)NCCCCCC(=O)NO)C1=O 13818786 CGYWUWNDNRKOID-MOPGFXCFSA-N 437.581 2.929 30 1 IFEF N#Cc1ccccc1NC(=O)/C(=N\N)[C@@H](C(=O)c1ccncc1)[C@@H]1OC(=O)c2ccccc21 17211262 IJLCEOMLHZLXON-KUWPPDKRSA-N 439.431 2.617 30 1 IFEF C=CCn1c(=O)/c(=C\c2cccc(Cl)c2Cl)[nH]c(=O)/c1=C\c1ccccc1OC 169348726 YWYJDZXEXOZYKS-PWDIZTEBSA-N 429.303 2.696 30 1 IFEF N#C[C@@H](Cc1ccc2c(c1)c(=O)[nH]c1c(F)c(F)c(F)cc12)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 219321836 QFZGHZXZHJQDBG-GGMPTETISA-N 440.425 2.790 30 1 IFEF CCC[C@@H]1CC=C(C)C(=O)CC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)O1 2356708692 YSNFMBLAIYADSY-QHAWAJNXSA-N 440.540 2.726 30 1 IFEF C=C(C)[C@H](O)CC[C@]1(C)Oc2cc3c(c4c2[C@@H]2[C@H](O4)[C@@](C)(O)CC[C@H]21)CN(CCO)C3=O 2356816895 DFGYWVNOFLPOGF-MGZKQPDISA-N 443.540 2.509 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc([N+](=O)[O-])cnc1N1CCOCC1 587881719 YDNDPZPROKHCAI-UHFFFAOYSA-N 449.294 2.844 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)N2CCNCC2)cc1 587884878 RMIXZEXEGHQGBF-UHFFFAOYSA-N 430.335 2.749 30 1 IFEF C#CCN1C=C[C@]2(N[C@H](C(=O)O)Cc3c2cnc2ccccc32)[C@H](Cc2ccccc2)C1=O 963225279 JMMAQKVWYJWTFD-QURRFSBHSA-N 437.499 2.877 30 1 IFEF [N-]=[N+]=Nc1ccc(C(=O)NCCCCCC/C(=C\[C@@H](N)C(=O)O)CP(=O)(O)O)cc1 13834051 FHFJRWLUDZRHTI-SICOMBFOSA-N 439.409 2.825 30 1 IFEF C[C@H](NCCC#N)[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C1 28703406 DHFPPSZIVXLVAG-MELADBBJSA-N 428.464 2.510 30 1 IFEF N#Cc1ccc(C(=O)Nc2ccc(N3CCS(=O)(=O)CC3)cc2N2CCCCC2)o1 29039441 IKWJACAIAGRFFJ-UHFFFAOYSA-N 428.514 2.629 30 1 IFEF N#Cc1c(NS(=O)(=O)c2ccc3ccccc3c2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] 101736848 HYUUINJQOXFQKE-UHFFFAOYSA-N 426.841 2.586 30 1 IFEF C[C@@]12O[C@H]3C[C@@H](O1)[C@]1(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CCOC6=O)CC[C@]5(O)[C@@H]4CC[C@@]1(C3)O2 255228605 LTRPAEZAOIYDDB-WHMMKKBISA-N 444.524 2.643 30 1 IFEF CC(=O)Nc1nc(-c2cccc(NS(=O)(=O)c3cccc(C#CCO)c3)c2)cs1 1772625447 QHAMXSKIBQBJFE-UHFFFAOYSA-N 427.507 2.913 30 1 IFEF C=C(C)[C@H](O)CC[C@]1(C)[C@@H](O)C=C(CO)C(=O)C(=CC(C)=O)[C@@H]1C=COC(=O)C=C(C)C 2356437153 IPRGISIXZIYESP-MTQWNXOMSA-N 446.540 2.727 30 1 IFEF Cc1ccc(S(=O)(=O)Nn2c(O)c(C#N)c(-c3ccc(Cl)cc3)c(C#N)c2=O)cc1 1650967 FNXXYNFLDWNTAV-UHFFFAOYSA-N 440.868 2.858 30 1 IFEF O=C1Nc2ccc(F)cc2/C1=N\c1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1 35001323 WFOCJQHTDPNHHP-RISCZKNCSA-N 433.447 2.722 30 1 IFEF C[C@H](O)C#Cc1ccc([C@H]2[C@H]3CN(C(=O)c4ccc(F)cc4)CCCCN3[C@H]2CO)cc1 95873471 AVDDILSFBLOXQV-PVUOONDNSA-N 436.527 2.623 30 1 IFEF CCNc1nc(Nc2cc(F)c(C(=O)N3C[C@H](C)O[C@H](C)C3)cc2OC)ncc1C#N 169705204 NWTJNTATZIPWPP-BETUJISGSA-N 428.468 2.921 30 1 IFEF CC(C)(C)OC(=O)N[C@@H](C(=O)[C@@H](N)Cc1ccccc1)C(=O)[C@H](C#N)C(=O)c1ccccc1 169728507 KOUAVJFGZGHFBE-HSALFYBXSA-N 449.507 2.611 30 1 IFEF N#C[C@H]1C[C@@H](NC2(CO)CC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1 221069625 IGXHPBRUASDEMX-SKDZVZGDSA-N 428.924 2.727 30 1 IFEF O=C(Cc1cccnc1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1 95873127 ZYEXGDLWBXQICQ-KLJDGLGGSA-N 429.564 2.837 30 1 IFEF CN1CCc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)ccc2C1=O 219319175 XZKCAVQABJPIBE-XARGGIHNSA-N 446.526 2.812 30 1 IFEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1N(C)C(=O)[C@H]2[N+](=O)[O-] 587750417 IBAPCQCMAGCDBS-RVSFGVKLSA-N 434.265 2.988 30 1 IFEF C[C@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2ccc(C#N)cc2F)C1 1772616076 RDTLMKXGKKJEKS-CYBMUJFWSA-N 438.463 2.718 30 1 IFEF C=CCCn1cc(-c2cc(C(=O)N3CCOCC3)c3ncn(C)c3c2)c2cc[nH]c2c1=O 1857575828 CBGFEMSXMIJQKG-UHFFFAOYSA-N 431.496 2.932 30 1 IFEF CC(C)[C@H](NC1=C(N=C2C=CC=C(C(=O)N(C)C)C2=O)NSN1)c1cccc(F)c1 2356704682 DIRZKQHTCHOXLB-KRWDZBQOSA-N 429.521 2.590 30 1 IFEF CCOC(=O)[C@H](C#N)[C@]1(C(=O)OCC)N[C@H](C)Cc2cc(Br)c(F)cc21 587731575 IKSCYHMQROHPCU-SBOFIZKASA-N 427.270 2.584 30 1 IFEF CCCN1C(=O)C2=C(/C(=C3\C=C(Cl)C(C)=CC3=O)NN2)[C@H]1c1ccc(O)c(OC)c1 103917500 NAGKTASZWCCFGR-CNSVBDKNSA-N 427.888 2.962 30 3 IFEF C=CC[C@]12C=C(OC)[C@@H](O)[C@](OC)([C@H](c3cc(OC)c4c(c3)OCO4)[C@H]1C)[C@H]2OC(C)=O 31852324 JOVUASOEFFIFHT-HZFPDYOQSA-N 446.496 2.941 30 1 IFEF NS(=O)(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1 587897083 QQJSXTHRXRJIQX-UHFFFAOYSA-N 446.743 2.973 30 1 IFEF COC(=O)C1=CC(=O)[C@H](OC(C)=O)[C@@H]2[C@]1(C)CC[C@@H]1C(=O)O[C@H](c3ccoc3)C[C@]12C 2356486239 KLIYEWBCXJFOSK-KIVOYKGSSA-N 430.453 2.920 30 1 IFEF CC(=O)c1ccc(S(=O)(=O)N[C@H](C2=CC(=O)c3c(O)ccc(O)c3C2=O)C(C)C)cc1 40919274 QKYBSXHZTNRHEY-NRFANRHFSA-N 443.477 2.609 30 1 IFEF COC(=O)c1ccc2nc(COCCOCCOS(=O)(=O)c3ccc(C)cc3)[nH]c2c1 586957894 FHESDXPWMUXJSJ-UHFFFAOYSA-N 448.497 2.597 30 1 IFEF N#Cc1cccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3Nc2nccc(-c3ccco3)n2)c1 2356838940 MESQBRIOKJCTHV-VBSBHUPXSA-N 433.424 2.804 30 1 IFEF NCCc1ccc(OCCCNC(=O)/C(Cc2ccccc2)=N/O)c(Br)c1 14683744 FNUBIJCPZCGUIN-HKOYGPOVSA-N 434.334 2.908 30 1 IFEF N#CCNC(=O)[C@H](Cc1cc(Cl)c(O)c(Cl)c1)NC(=O)c1ccc(F)cc1F 82064455 PISZTURGBIQDMD-HNNXBMFYSA-N 428.222 2.958 30 1 IFEF CC1CCN(C(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccc(C#N)cc2)CC1 82158731 SOZRXVXRTQSUPR-IBGZPJMESA-N 432.528 2.589 30 1 IFEF CN1Cc2cc(-c3ccc(C[C@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)ccc2C1=O 219317341 DYVYDWKPJKXISA-CLWLKPMESA-N 432.499 2.770 30 1 IFEF O=C(NCCCCN/C(O)=N/S(=O)(=O)c1ccc(Cl)cc1)NC1CCCCC1 68586826 KBXLQFJPSNVQCF-UHFFFAOYSA-N 430.958 2.944 30 1 IFEF biogenic CCCC[C@H](CC(=O)NO)C(=O)N[C@H](c1nc(C(=O)Nc2ccc(F)cn2)co1)C(C)C 103185878 HHEOKFBRXLLBEO-ACJLOTCBSA-N 449.483 2.976 30 1 IFEF CCOc1cc(-n2cc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)cn2)ccc1C#N 1857597257 AWMIJODXQCRISR-QFIPXVFZSA-N 432.480 2.945 30 1 IFEF CC(C)CN1[C@@H](C(=O)N[C@H](C=O)Cc2ccccc2)Cc2cc(Cl)ccc2S1(=O)=O 13864473 ZKMHDFIVVBFQIF-VQTJNVASSA-N 448.972 2.838 30 1 IFEF O=C(CCCCCNC(=O)NC(=O)c1ccc2c(c1)ncn2CCc1ccccc1)NO 49051204 RKRHQUPEWJEDMI-UHFFFAOYSA-N 437.500 2.784 30 1 IFEF O=C(Nc1ccc2c(c1)C(=O)N(O)C(=O)[C@H]2C(=O)NCc1ccc(F)cc1)c1ccccc1 169349215 OMSNIRXSLGYCPH-HXUWFJFHSA-N 447.422 2.850 30 1 IFEF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3nc(C#N)c(C#N)nc3[nH]1)C(=O)OC2 586915937 SRHWKNCSJMMEJF-NYYWCZLTSA-N 444.451 2.911 30 1 IFEF C=C1[C@H](OC)O[C@@H]2[C@@H]1C[C@H](OC(C)=O)C1=C[C@@H](CC(C)=CC3=C[C@@]2(C)C(=O)O3)OC1=O 2356801664 QUEKAVYFBIDUDJ-KSRDMESXSA-N 430.453 2.501 30 1 IFEF O=C1/C(=N\NC(=S)NC2CCCCC2)c2cc([N+](=O)[O-])ccc2N1CN1CCCCC1 28651549 CICLZFIOEALIOG-NMWGTECJSA-N 444.561 2.886 30 1 IFEF Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ncc(C#N)cn2)CC3)ccc2c1COC2=O 473135539 JIPOQUOYXJMGGV-QFIPXVFZSA-N 447.539 2.743 30 1 IFEF NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2[C@H]1SC(=Nc1ccc(Cl)cc1)N2CC1CCCCC1 2356316075 BMDNEKFOOIBWGI-LFDJNIOPSA-N 437.993 2.921 30 1 IFEF Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@H](c2ccccc2)N2CCCC2=O)CC1 13833305 DJFOZVOJJFSISR-DHIUTWEWSA-N 431.540 2.853 30 1 IFEF CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)C[C@H](OC(C)=O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356558566 DDXNRWVNXHYORA-QYFCXEQSSA-N 446.540 2.779 30 1 IFEF CC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(Cn3ncc4ccccc43)n1CCO2 205815461 BRBGQNKMQRPMMW-UHFFFAOYSA-N 441.491 2.562 30 1 IFEF COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@H](NC(=O)CS)CC2 29124023 TYDIWMTWTXFWSY-OAHLLOKOSA-N 431.510 2.782 30 1 IFEF CCCCCC/C=C(\CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC 34801910 QROXNPLBULDOSL-QGRTWZNFSA-N 428.533 2.734 30 1 IFEF C=C1[C@@H](OC(C)=O)C[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@](C)(O)[C@@H](O)CC[C@@](C)(OC(C)=O)[C@@H]2O1 238788832 XJGCTQQBYYZDCQ-RKWRRXNDSA-N 438.561 2.768 30 1 IFEF CC(=O)OCC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@H](OC(C)=O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356558567 DDXNRWVNXHYORA-ZAPHWCORSA-N 446.540 2.779 30 1 IFEF CC1(C)CC(=O)N(C[C@H](COc2ccc(-c3ccc(C#N)cc3)cc2)N(O)C=O)C(=O)C1 29338787 RLIATYHSAHYWGM-HXUWFJFHSA-N 435.480 2.995 30 1 IFEF N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)c2ccccn2)CC1 220971928 HTZBBVMHRLPMRH-UHFFFAOYSA-N 429.484 2.666 30 1 IFEF CSc1cccc(N=C2N[C@@H]3[C@H](O)[C@H](O)C[C@H](C(=O)NCc4ccccc4)[C@H]3S2)c1 2356814127 BXXDEHJIGRVNHV-OMQSBVIBSA-N 443.594 2.528 30 1 IFEF COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)NCCC#N)c1 4500162 AGEGLCBTXYZGPI-TZIWHRDSSA-N 437.496 2.534 30 1 IFEF CCc1cc(=O)oc2c3c(cc(OCC(=O)N=C4N=c5ccccc5=N4)c12)OC(C)(C)CC3 2356609487 BZNZPQQNXFRRCN-UHFFFAOYSA-N 445.475 2.673 30 1 IFEF C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc(C(F)(F)F)c1 26379988 DWXQUBSZXXPHRE-LLVKDONJSA-N 447.391 2.698 30 1 IFEF COc1ccc(-c2nn(-c3ccccc3)cc2/C=N\N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc1 169350759 GAOLYJGRILFYKW-OMMIQNFISA-N 449.492 2.944 30 1 IFEF Cc1nn(Cc2ncnn2C)c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881099 FYSCXZNRUQPVTH-UHFFFAOYSA-N 431.327 2.694 30 1 IFEF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4C[C@@H]5CC[C@H](C4)N5)cc3C#N)sc2n1 1857600402 NOIXEOPPDKDGTN-HDICACEKSA-N 446.580 2.972 30 1 IFEF CC(C)COc1ncc(-c2cn(C)c3cc(C(=O)NS(C)(=O)=O)ccc23)cc1C#N 1857609127 NSCWVFCGCPIMTE-UHFFFAOYSA-N 426.498 2.836 30 1 IFEF C#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](CNS(=O)(=O)c2ccc(OC)cc2)C=C1C 2356311163 RJSHBESBPFDJHQ-JQVVWYNYSA-N 432.586 2.968 30 1 IFEF C#CCNc1cccc([C@@H](O)CN[C@H](C)Cc2c[nH]c3c(OS(C)(=O)=O)cccc23)c1 28345562 QVLDBBYLIGGRRQ-IERDGZPVSA-N 441.553 2.806 30 1 IFEF COc1c(C)c(OC)c(OC)c2c1C[C@H]1[C@H]3c4ccccc4C[C@@H]([C@H](C#N)N1[C@H]2CO)N3C 58591931 PPRUFTQZXGCCPY-DDTUGOMQSA-N 449.551 2.785 30 1 IFEF CC(C)C[C@H](NC(=O)c1ccc(-c2ccc(NS(C)(=O)=O)cc2)cc1)C(=O)NCC#N 82065375 GJVIUYQWRXMIAK-FQEVSTJZSA-N 442.541 2.509 30 1 IFEF C#CCOC(=O)C[C@H]1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3ccc(N(C)C)cc3)cc21 95561148 BCRLUFIQWAZRAU-OAQYLSRUSA-N 444.487 2.809 30 1 IFEF C[C@@H]1CN(Cc2c[nH]nc2-c2ccc(C#N)c(=O)[nH]2)CCN1c1ccc(C(F)(F)F)cn1 115170448 JIUVAZUFHYHKTM-CYBMUJFWSA-N 443.433 2.761 30 1 IFEF C=C(C)C(=O)O[C@@H]1CC(C)=C[C@@H](OC(C)=O)C[C@](C)(O)C=C2OC(=O)C(COCC)=C21 2356538891 UNKGUBXYWZLDSC-UQNRQAKVSA-N 434.485 2.671 30 1 IFEF COc1c(N2CCN(C/C(C)=N/O)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 72116489 AJEJDHXVKAVKON-LFWZTCNZSA-N 446.479 2.543 30 1 IFEF CC(=O)O[C@@H]1CC[C@@]2(C#N)[C@H]3CC[C@@]4(C)[C@H]([C@@H]5C=CC(=O)O5)CC[C@]4(O)[C@@H]3CC[C@]2(O)C1 82056181 SHENECVDVUHQOP-PZCBBWBHSA-N 443.540 2.792 30 1 IFEF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@H]1CN(C)C 95709536 LWEPDIWGKODBDO-JKSBSHDWSA-N 443.569 2.555 30 1 IFEF C/C(NCCN1CCOCC1)=C1\C(=O)c2ccccc2[C@]12NCCc1ccc(F)c(C)c12 962374687 MCXVENDYJOEXIS-OKGRRGNVSA-N 435.543 2.916 30 1 IFEF C[C@@H](F)CNc1cc(-n2ccc3cc(C#N)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O 1772650465 CYZWJXNIOTTZDS-FZKQIMNGSA-N 442.470 2.901 30 1 IFEF COC(=O)CCC(=O)O[C@]1(C)C(=O)C=C2C=C(C3CC3)N(CCCOC(C)C)C=C2C1=O 13817050 WEDNYZSWAYARFW-XMMPIXPASA-N 445.512 2.628 30 3 IFEF C=C[C@@](C)(O)C[C@@H](O)[C@]1(C)C2=C([C@H](OC(C)=O)C[C@@H]1C)[C@@](C)(COC(C)=O)C(=O)CC2 36472085 QIFOGQJGAIFKAU-JQCRSJHRSA-N 436.545 2.881 30 1 IFEF COc1ccc(Cl)cc1C#Cc1ccc(Br)cc1S(=O)(=O)NCCN 587918191 FXIAZABHGLTDQZ-UHFFFAOYSA-N 443.750 2.748 30 1 IFEF COCCCN1C=CC(=O)[C@]2(N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)[C@H]1C 963171574 BXCWLIMODGKGEI-DQNAHFDYSA-N 446.853 2.976 30 1 IFEF CC(C)(C)OC(=O)N1[C@@H](COc2ccc(C(=O)ON3C(=O)CCC3=O)cc2)COC1(C)C 2178319954 OUEWBQPCYLOFSJ-HNNXBMFYSA-N 448.472 2.658 30 1 IFEF CC#CCn1c(N2CCC[C@H](N)C2)nc(C#N)c1C(=O)NCc1cccc2ccccc12 29044221 NWOILSZVUJOLQK-FQEVSTJZSA-N 426.524 2.789 30 1 IFEF CCCCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1NCCC(=O)N(C)CC#N 136819502 NJEHTJGRCMEVBC-CMDGGOBGSA-N 426.521 2.760 30 1 IFEF CCc1ncnc(-c2ccc(C(=O)NCC3(C)COC3)c(F)c2)c1C#Cc1ccc(N)nc1 167359226 WCAZAKPQNWSACH-UHFFFAOYSA-N 445.498 2.988 30 1 IFEF N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(Cc2cscn2)CC1 221020971 ZSGOKKLVMCVKCH-UHFFFAOYSA-N 440.508 2.621 30 1 IFEF Cn1nnnc1Sc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N 587896796 PVULVPGQJAZWAJ-UHFFFAOYSA-N 447.351 2.961 30 1 IFEF CC1=CC[C@@]23OC(C)(C)[C@H](O)C=C2C(=O)c2c(cc(O)c(c2O)CC(CO)=CCC1)C3=O 2356712406 BKEDHHFOCFGVBQ-KBMIEXCESA-N 440.492 2.903 30 1 IFEF C[C@]1(c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)NC(=O)NC1=O 587881836 DLDFDFNDQUXQRQ-OAQYLSRUSA-N 430.291 2.758 30 1 IFEF C[C@H]1O[C@@H]2OC(=O)[C@]3(C)C[C@@H]4[C@@]5(C)C(=C1O[C@H]5C=C1C(=CC(=O)OC1(C)C)[C@@]41CO1)[C@H]23 1857747280 RGQOTIXSCBSMSR-UHRNAULPSA-N 426.465 2.560 30 1 IFEF C[C@@H](N=c1nc(-n2ccc(C(F)(F)F)n2)[nH]c(=N[C@H](C)C(F)(F)F)[nH]1)C(F)(F)F 1857764716 FYQXPMJBVPBLMP-PHDIDXHHSA-N 437.270 2.645 30 1 IFEF N#Cc1c(-c2cccc(NC(=O)[C@@H](O)CCC(=O)O)c2)cc(-c2ccccc2O)nc1N 13488165 XZRDWCFAUFRMAF-FQEVSTJZSA-N 432.436 2.739 30 1 IFEF Cc1cc(COc2ccc(C(=O)N[C@@H]3CCCO[C@@H]3C(=O)NO)cc2)c2ccccc2n1 28979381 JEYWSEIQOOZERG-YADHBBJMSA-N 435.480 2.905 30 1 IFEF Cc1ccc(Oc2ccc(N(C[C@H](NC3CCCC3)C(=O)NO)S(C)(=O)=O)cc2)cc1 29039715 AIVGSEYFSRMFJB-NRFANRHFSA-N 447.557 2.960 30 1 IFEF C[C@](O)(COc1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)c(I)c1 39037297 RXSZCFAPSDTELY-SFHVURJKSA-N 447.232 2.803 30 1 IFEF in-vivo Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(CCCCO)O[C@@H]1C)C3 85594173 BHMANUCCHDFTFH-USRYEYIWSA-N 432.469 2.752 30 1 IFEF biogenic,in-vitro CCN1C(=O)[C@H]2CC[C@H]3/C(=N\OC/C=C(\C)CCC=C(C)C)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O 102838214 FPOVHNLUZOQABG-HWZDCTARSA-N 432.561 2.825 30 1 IFEF CN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)C45CCC(CC4)CN5)cc3)cc21 169710001 FLUKFHZYRHSYID-ZRTADFRUSA-N 428.536 2.956 30 1 IFEF CC(C)(O)C#Cc1cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc2c(NCCCCO)n1 199108251 YCKPEFHLYWVLJA-UHFFFAOYSA-N 447.539 2.595 30 1 IFEF O=C(NO)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2[nH]c(-c3ccccc3)nc2c1 27520699 HXTKAAOSFRMCEF-NRFANRHFSA-N 448.504 2.851 30 1 IFEF CC(C)(C)c1ccc(CO[C@@H]2C[C@@H](C(=O)NCCC#N)N(C(=O)c3cnccn3)C2)cc1 82213456 ALXDEHZNTZZVKB-CTNGQTDRSA-N 435.528 2.604 30 1 IFEF Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@@](C)(C1CCNCC1)[C@H](OC(=O)[C@@]1(C)O[C@@H]1C)C3 85594150 WSPXTELNVHBSFN-ZLWWUYCKSA-N 443.496 2.589 30 1 IFEF biogenic,in-vitro C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccc(OCF)cc1-n1nccn1 96167298 MSQBDWYJCXAMPI-CRAIPNDOSA-N 436.447 2.912 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(NC(=O)[C@@H]2CCC(=O)N2)cc1 587885990 HUKLUDQFUPRYNV-IBGZPJMESA-N 444.318 2.921 30 1 IFEF CC(=O)O[C@H]1CC=C(C)C[C@H]2O[C@@H]([C@@H]3[C@H]([C@@]4(C)CO4)[C@H](OC(C)=O)C=C(C)[C@@H]32)[C@@]1(C)O 2356412636 WPJGAKSDKDRTNB-PXRGWIPISA-N 434.529 2.706 30 1 IFEF C=CCCC(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1 28011104 ZBNAOQBBYMPDMY-UHFFFAOYSA-N 432.590 2.885 30 1 IFEF CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NCCC)O2 95714351 LHVDESQXMJCOMD-BBTUJRGHSA-N 444.576 2.505 30 1 IFEF C[C@@H](O)C#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)c4cccc(F)c4)C[C@@H]23)cc1 95875173 IZBXPEVARCFFTA-DNQHQPOYSA-N 436.527 2.623 30 1 IFEF C=C([C@@H](CC=C(C)C)OC(=O)/C(C)=C\C)[C@H]1[C@@H](OC(C)=O)C(=O)[C@]2(C)O[C@H]2[C@@H]1OC(C)=O 100777824 ZCWNIRCWJUACBO-MYHIIUJDSA-N 448.512 2.997 30 1 IFEF endogenous,in-man O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncc(Br)nc1C(=O)O 587889100 FZGCCCCGVRYXCX-UHFFFAOYSA-N 443.084 2.955 30 1 IFEF Cc1ccccc1N=C1N[C@@H]2C[C@H](F)[C@@H](N(C)C(=O)/C=C/CN(C)C)C[C@H]2n2cncc21 914431279 KJDBCEWMSRFWQY-OHYJEHGCSA-N 438.551 2.859 30 1 IFEF C[C@H](Oc1cccc2c1B(O)OC2)C(=O)Nc1ccc2oc(-c3ccc(C#N)cc3)nc2c1 1857646268 HCMPITUGBAHITK-AWEZNQCLSA-N 439.236 2.990 30 1 IFEF O=C(O)C=CC=CC=C[C@]1(O)C=C(NC(=O)C=CC=CC2CCCCC2)C(=O)[C@H]2O[C@@H]21 2356401393 BUSGWUFLNHIBPT-SGNDLWITSA-N 425.481 2.514 30 1 IFEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)O[C@H]3O)CC(=O)[C@H]21 2356574988 WQQMELKXAHNDSO-IRXQXMEISA-N 442.552 2.968 30 1 IFEF C#C/C=C(\c1ccc(S(C)(=O)=O)cc1)c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1 6278116 YEIKFFDTASNZLO-NGYBGAFCSA-N 443.550 2.673 30 1 IFEF CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)NCCC)O2 95714344 LHVDESQXMJCOMD-DBXWQHBBSA-N 444.576 2.505 30 1 IFEF CCOCCOc1ccc([P@](=O)(OCC)N2Cc3ccccc3C[C@H]2C(=O)NO)cc1 58640466 SQYRXZTYDRVAMZ-BGOLNKOXSA-N 448.456 2.889 30 1 IFEF CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(C(CO)CO)C4)no2)cc1C#N 72125017 CRBLLNHYYCHVFC-UHFFFAOYSA-N 434.496 2.774 30 1 IFEF CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(C[C@@H]2CCCO2)C3=O)C[C@H]1C 143439833 RRWJBJFMOGIAEN-OIIFEQBSSA-N 436.556 2.713 30 1 IFEF C=C1C(=O)O[C@@H]2[C@H]1[C@@H](OC(=O)C(=CC)COC(C)=O)[C@H](OC(C)=O)C(=C)[C@@H]1CC=C(C)[C@H]21 2356695226 XRBZRRJBCLEZDU-KNPYFFGGSA-N 444.480 2.589 30 1 IFEF COCc1cccc(-c2ccc(C3=CCN(S(=O)(=O)CC(=O)NO)CC3)cc2C)c1 28970129 SKUFTRBSRXIMDB-UHFFFAOYSA-N 430.526 2.733 30 1 IFEF C=C1[C@@]2(C)CC3=C(C)[C@]4(C=CC(=O)OC4(C)C)CC[C@]3(C)[C@@]13C(=O)O[C@H](C)[C@@]3(O)C(=O)O2 2356551802 SMCXRHPIVKSWIP-QBYAKPCHSA-N 442.508 2.919 30 1 IFEF C#CCO[C@@H](/C=C/c1ccc(C(=N)N)cc1)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1 26251402 NMAPCPPBRRPJIC-OSICKASQSA-N 425.529 2.742 30 1 IFEF CCN1C(=O)[C@H]2CC[C@@H]3/C(=N\OC/C=C(\C)CCC=C(C)C)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O 102840316 FPOVHNLUZOQABG-YADIGZGUSA-N 432.561 2.825 30 1 IFEF O=C(N[C@@H](Cc1ccccc1)C(=O)NC1(C(=O)O)CCCC1)[C@@H](S)Cc1ccccc1 13747264 XSZBFGPCIQODHJ-PMACEKPBSA-N 440.565 2.769 30 1 IFEF C=C1C[C@H](OC(=O)c2ccc(OC)c(OC)c2)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@@H]12 238737770 HSTXFQZICRBMDC-WKSJTMMQSA-N 428.481 2.920 30 1 IFEF COc1cnc2c(c1)C(=O)c1c-2n(CCC/N=C2/NCCS2)c(=O)c2cc(F)ccc12 1772640775 YRTKFQZVICPSAQ-UHFFFAOYSA-N 438.484 2.838 30 1 IFEF CN1C(=O)[C@H]2CN(Cc3c2c2ccccc2n3Cc2cccc(/C=C/C(=O)NO)c2)C1=O 1772600042 HJEPQLVROCPUSB-BBVFFXRHSA-N 430.464 2.699 30 1 IFEF CS(=O)(=O)c1ccc(-c2ccc(C[C@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cc1 219319246 KKCIOVAGWAIFAX-JYLXEMOASA-N 441.528 2.588 30 1 IFEF Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@](C)(C1CCNCC1)[C@H](OC(=O)[C@]1(C)O[C@@H]1C)C3 2356298144 WSPXTELNVHBSFN-UXTUUSJNSA-N 443.496 2.589 30 1 IFEF C=C1[C@@H](OC(C)=O)C[C@H]2C(C)=C[C@@H](OC(=O)C(=CC)COC(C)=O)[C@@H]3C(=C)C(=O)O[C@H]3[C@H]12 2356602515 BNBOLBVFHQXKBS-RBFKZVKLSA-N 444.480 2.589 30 1 IFEF CCCCCCCOc1ccc(CC[C@](C)(N)CCN2CC(=O)NS2(=O)=O)cc1 49776987 KBFWNTPZEXXBFF-NRFANRHFSA-N 425.595 2.753 30 1 IFEF C[C@H](O)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)c4cccc(F)c4)C[C@H]23)cc1 95875177 IZBXPEVARCFFTA-CMRTURKBSA-N 436.527 2.623 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(N2CCOCC2)c(C(=O)O)c1 587885427 IAIVVYHILIJSAD-UHFFFAOYSA-N 448.306 2.634 30 1 IFEF N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@H]2O)cc1F 1857749238 WXXLTRAHCCRGDR-CVEARBPZSA-N 431.272 2.817 30 1 IFEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)=CC)[C@@H]12 2356525042 UHWAWGCDKJMSNN-FYQPLNBISA-N 432.469 2.733 30 1 IFEF CCOc1cccc2c1S(=O)(=O)N/C2=C1\C(=O)[C@H](C(C)C)N(Cc2ccccc2)C1=O 40393641 IDNMPKRZSPPZHL-PKTISDMASA-N 440.521 2.724 30 1 IFEF CC(C)C(=O)N(C)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O 40862336 ZRPKGQLZOKMLRO-UHFFFAOYSA-N 432.484 2.654 30 1 IFEF CS(=O)(=O)c1cccc(-c2ccc(C[C@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)c1 219321609 SLANNUBDKTXJNP-JYLXEMOASA-N 441.528 2.588 30 1 IFEF CN[C@@H](C)C(=O)Nc1cc(-c2ccncc2C#N)cc(NC(=O)c2ccc(Cl)cn2)n1 1772587011 DIRUKZOGZLQRRH-LBPRGKRZSA-N 435.875 2.862 30 1 IFEF CCOC(=O)C1=NNc2cc(C)nn2[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 1772611672 NGPDZIQYHNBNCP-VIFPVBQESA-N 442.238 2.649 30 1 IFEF CC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(Cn3cnc4ccccc43)n1CCO2 215754416 TXIWMOYFZMCQJQ-UHFFFAOYSA-N 441.491 2.562 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(NCc2ccncc2)nc1 587887605 UOQMZPOHLMABJA-UHFFFAOYSA-N 426.307 3.501 30 1 IFEF COC(=O)/C=C1\SC(=N/N=C/c2ccc(OCc3ccc(OC)cc3)cc2)NC1=O 1772648708 LXIQBWSFSGKJHL-XHDZCQBMSA-N 425.466 2.884 30 1 IFEF C[C@@]1(CCC(=O)Nc2c(O)ccc(C(N)=O)c2O)C(=O)C=C[C@]23C[C@@H]4C[C@@H](O[C@]4(C)C2)[C@H]31 2356712691 KUDPXYYGDAJFNU-MKEFLDRUSA-N 440.496 2.634 30 1 IFEF COc1ccccc1NC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1 95866219 PMXRCYBEGYOBAS-FBLLAGFSSA-N 445.519 2.660 30 1 IFEF O=C1[C@@H]2CC[C@H]3/C(=N/OCc4ccccc4)C[C@@H](O)[C@@H](O)[C@H]3[C@H]2C(=O)N1C1CCCCC1 195381228 YUVOWQUXQQXCGB-XFWDGYBMSA-N 440.540 2.645 30 1 IFEF COC(=O)C(=NNc1ccc(OC)cc1)c1[nH]c2cccc([N+](=O)[O-])c2c1C(=O)OC 587647963 VVKLJAVRLURKAI-UHFFFAOYSA-N 426.385 2.861 30 1 IFEF COc1cc([C@H](Cc2ccccc2)NC2=CC(=O)c3c(O)cc(O)cc3C2=O)oc(=O)c1 2356541380 SDOTUWDXEGNQEU-KRWDZBQOSA-N 433.416 2.896 30 1 IFEF C[C@H]1CC/C(=N\Nc2ccc(I)cc2)c2ncc(C(=O)O)c(=O)n21 40466245 JLRAWQWRRQHNJU-PQHMUEMWSA-N 438.225 2.717 30 1 IFEF COc1cccc(NC(=O)CO/N=C(\C)C2=C(O)c3ccccc3S(=O)(=O)N2C)c1 103264404 WVXKSGLXXSDGLI-LPYMAVHISA-N 431.470 2.587 30 1 IFEF C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23[C@H](O)[C@H](O)[C@@H]2C(C)=C[C@H](C)C[C@@H]4O[C@@H]1[C@H]3[C@H]42 2356325064 MLMRFXVBCDFIAD-KYXSPTSCSA-N 449.591 2.874 30 1 IFEF COCC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)NC4CCCC4)C[C@@H]23)cc1 95877264 LNDCJTLPGUEJLJ-RBZQAINGSA-N 425.573 2.561 30 1 IFEF N#Cc1cc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2cc1C(F)(F)F 586941030 CBVDXNXYAYVJSQ-UHFFFAOYSA-N 438.387 2.703 30 1 IFEF CC1(C)[C@H]2C[C@@]34CCCCN3C[C@@]2(C[C@]12C(=O)N1C[C@]3(C)O[C@@H]3Cc3cccc2c31)NC4=O 2356523078 FTFKTVQLSBXHIB-ZNKCUMLPSA-N 447.579 2.528 30 1 IFEF CN1C(=O)N(CC[C@@H](COc2ccc(-c3ccccc3)cc2)C(=O)NO)C(=O)C1(C)C 26818034 YUYXLIRWRFFNDS-SFHVURJKSA-N 425.485 2.917 30 1 IFEF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@H]1CN(C)Cc1ccccn1 95725887 KGZAQRCUJDLPFK-JXQFQVJHSA-N 448.567 2.590 30 1 IFEF O=C(NO)[C@@H]1Cc2ccccc2CN1S(=O)(=O)Cc1ccc(-c2ccccn2)s1 27519498 OGWVESDVKZYNCK-SFHVURJKSA-N 429.523 2.572 30 1 IFEF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2cc(-c3ccc(C#N)cc3)ccc2S1(=O)=O 95715619 AITITTTZVZVJLM-HYFFOGBASA-N 443.569 2.555 30 1 IFEF CCc1ncnc(-c2ccc(C(=O)N3CCOCC3)c(C)c2)c1C#Cc1ccc(N)nc1 148526726 NOGJILRZOMPIPI-UHFFFAOYSA-N 427.508 2.864 30 1 IFEF CCc1ncnc(-c2ccc(C(=O)N3CCC(O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 148664069 LXFGQYHRDFXPKF-UHFFFAOYSA-N 445.498 2.819 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)O)c(-n2cncn2)c1 587880731 ACRNDOGAPTZSAA-UHFFFAOYSA-N 429.263 2.983 30 1 IFEF C=CC(C)(C)c1[nH]c2c(C[C@@H](O)C(C)(C)OC)cccc2c1C=C1NC(=O)[C@H](C)NC1=O 2356441139 GLTPMFUAKYLYRX-IFXJQAMLSA-N 439.556 2.935 30 1 IFEF C#CCOC(=O)C[C@@H]1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3cccc(NC)c3)cc21 95563173 GCWZYILDZRZRNG-FQEVSTJZSA-N 430.460 2.785 30 1 IFEF O=C(Nc1ccccc1F)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1 95869524 YQVKXFCAOYWMFO-ZDXQCDESSA-N 433.483 2.790 30 1 IFEF CC(=O)N1CC(c2c(C(N)=O)nc3n2C2CC(C2)c2ccc(C#CC4(O)CCCC4)cc2-3)C1 215776090 KAPWKVHYAACRSJ-UHFFFAOYSA-N 444.535 2.683 30 1 IFEF COc1ccc(Cc2nc3cc(C#N)cc(Cl)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 586957057 PGXORFAILQCTOJ-UHFFFAOYSA-N 446.916 2.708 30 1 IFEF C#CCNS(=O)(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587895502 DINMKXIYTDHBJJ-UHFFFAOYSA-N 435.332 2.615 30 1 IFEF O=C1C(C2=N[C@H](C(=O)O)[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)=C(O)c2ccccc21 13865042 IKQRYDBQZGXJIW-KEYYUXOJSA-N 436.807 2.519 30 1 IFEF O=C(/N=C/c1ccccc1Cl)Nc1ccc2c(c1)C(=O)C(=O)N2CN1CCOCC1 73170127 WMXOJPQTINPUFO-FSJBWODESA-N 426.860 2.810 30 1 IFEF OC[C@H]1[C@H](c2ccc(C#CC3(O)CCCC3)cc2)[C@H]2CN(Cc3cncnc3)CCCCN21 95877318 XBLMBZLFERXHHT-UODIDJSMSA-N 446.595 2.558 30 1 IFEF C[C@H](N=c1nc(-n2ccc(C(F)(F)F)n2)[nH]c(=N[C@@H](C)C(F)(F)F)[nH]1)C(F)(F)F 1857764717 FYQXPMJBVPBLMP-WDSKDSINSA-N 437.270 2.645 30 1 IFEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(=O)C(C)C)C[C@H](OC(C)=O)[C@]3(C)[C@@H](OC(C)=O)[C@@H]12 2356661728 NDMSWUKPDPLPAZ-MPOGIKIQSA-N 436.501 2.581 30 1 IFEF C[C@@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cccc(C#N)c4)CC3)cc2)CCN1 34849834 BVWALIIZZWACOM-HXUWFJFHSA-N 431.584 2.998 30 1 IFEF O=C(/N=C/c1ccc(Cl)cc1)Nc1ccc2c(c1)C(=O)C(=O)N2CN1CCOCC1 73169420 VYNSVNWMYGJCSL-FSJBWODESA-N 426.860 2.810 30 1 IFEF N#C[C@@H]1CN(C(=O)OCC(F)F)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1 205039344 HBRCJFBIIQXBKZ-IAQYHMDHSA-N 436.394 2.653 30 1 IFEF C=CCn1c(=Cc2ccccc2OC)c(O)nc(=Cc2ccccc2C(F)(F)F)c1=O 299855774 GDYPQPGYBJTJCX-UHFFFAOYSA-N 428.410 2.820 30 1 IFEF C=C(C)C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)CCCCC)C3)c1 13478707 IWRBOSDNUAHIGX-WMZHIEFXSA-N 426.517 2.731 30 3 IFEF O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1 95871375 YORUPHVPWNKMQH-CQOQZXRMSA-N 433.483 2.790 30 1 IFEF CCOC(=O)[C@H](C#N)[C@]1(C(=O)OCC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341371 XDKLAFWUOZCATM-GWJPWWOOSA-N 441.411 2.895 30 1 IFEF C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@@]23[C@@H]2[C@H]4[C@H](C[C@@H](C)C=C(C)[C@H]4[C@@H](O)[C@H]3O)O[C@@H]12 2356325063 MLMRFXVBCDFIAD-BQSZOCEFSA-N 449.591 2.874 30 1 IFEF O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc4ccccc4c3)cc2)CCOCC1 27076472 QVDLODFAOYNBNI-UHFFFAOYSA-N 442.493 2.965 30 1 IFEF Cc1ccc(Oc2ccc(N(C[C@H](NCC(C)C)C(=O)NO)S(C)(=O)=O)cc2)cc1 29039713 NLCRRRBETNPQLX-FQEVSTJZSA-N 435.546 2.673 30 1 IFEF C=CCn1c(=O)c(NCc2ccc(NC(C)=O)cc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82204887 KREANRGLSVMYGF-NRFANRHFSA-N 445.523 2.803 30 1 IFEF CC(C)CC#Cc1ccc([C@H]2[C@H]3CN(C(=O)Cc4ccccc4)CC(=O)N3[C@H]2CO)cc1 95797811 CBPOMNGUZLMSSN-DXBVXKBHSA-N 430.548 2.824 30 1 IFEF CN1C(=O)[C@H](NC(=O)CCCCCCC(=O)NO)N=C(c2ccccc2)c2ccccc21 96916634 PGWVWMQPVNCSBB-HSZRJFAPSA-N 436.512 2.789 30 1 IFEF CC1=C(N)/C(=N/Nc2ccc(S(=O)(=O)Nc3scc(C)c3C)cc2)C(=O)[C@@H](C)C1=O 169715186 AUMDSMXXYGGGKF-IGBNYLIKSA-N 446.554 2.954 30 1 IFEF COC1=C(OC)[C@@]2(C(C)=CC1=O)c1scnc1C[C@H](C(=O)O)N2C(=O)OC(C)(C)C 963134593 AXZTWRVVDSJENU-ODXCJYRJSA-N 436.486 2.618 30 1 IFEF COC1=C/C(=c2/nc3c(c4cc(OC)c(OC)cc24)=C(C)NN3c2ccccc2)C=CC1=O 100537731 JXUVGANRDWAZAA-PCLIKHOPSA-N 441.487 2.856 30 3 IFEF N#Cc1c(-c2cccc(NC(=O)[C@H](O)CCC(=O)O)c2)cc(-c2ccccc2O)nc1N 13488166 XZRDWCFAUFRMAF-HXUWFJFHSA-N 432.436 2.739 30 1 IFEF CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1 53229165 VOVIALXJUBGFJZ-KFCLTGPASA-N 430.541 2.717 30 1 IFEF COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCC(=O)O)c1 100455376 PMHBFWNFNZUMIY-YDJIHCHBSA-N 425.437 2.909 30 1 IFEF CCCCCCCCCN(CCCCCCCCC)[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O 101554714 SLEYSFCYPAGQCC-WMGXJHCHSA-N 431.658 2.976 30 1 IFEF N#Cc1ccc(OCC2(O)CN(S(=O)(=O)c3ccc(Cl)cc3C#N)C2)cc1Cl 169329160 NRPVVXKFQXJDIS-UHFFFAOYSA-N 438.292 2.551 30 1 IFEF COC(=O)c1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1NC(C)=O 587887660 XJZSITWPZLRSRX-UHFFFAOYSA-N 434.279 2.844 30 1 IFEF C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(=CCO)COC(=O)C(C)=CC)CC(=C)[C@@H]1CC=C(C)[C@H]12 2356415818 XZUPRNIANOZBMY-BIRZXAFVSA-N 442.508 2.966 30 1 IFEF COC(=O)/C=C1/C(=O)NC(=S)N1/N=C/c1c[nH]nc1-c1cc(Cl)sc1Cl 72179639 JPIIYFHCDRRCJG-ZKHFANETSA-N 430.298 2.553 30 1 IFEF Cc1c2c(nn1-c1nnc(-c3ccc(OC(C)C)c(C#N)c3)s1)CCN(CC(=O)O)C2 118090298 ITNYJHLNNJEBJC-UHFFFAOYSA-N 438.513 2.801 30 1 IFEF C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C/C)COC(C)=O)[C@H](OC(C)=O)C(=C)[C@@H]1CC=C(C)[C@@H]12 238782052 XRBZRRJBCLEZDU-ALJNQNADSA-N 444.480 2.589 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)NCCO)oc1Cl 587880459 MSGBPCPBTBNCLF-UHFFFAOYSA-N 429.687 2.672 30 1 IFEF C=C1[C@H]2[C@H]3C[C@](C)(O)[C@@H](OC(C)=O)CC[C@](C)(OC(C)=O)[C@@H](O3)[C@@H]2[C@@H](C(C)C)C[C@H]1O 2356409245 CTJSBYKSXKTLNF-XSYQVIBFSA-N 438.561 2.768 30 1 IFEF CC#CCN1C=C(C(=O)OCC)[C@@H](C)N(Cc2ccc(Br)cc2)S1(=O)=O 61958975 LAJBOSUJODRQFU-CQSZACIVSA-N 441.347 2.670 30 3 IFEF COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@]2(C)CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O 145007515 OVQDINKVFSVCQK-PIPGNRPTSA-N 442.464 2.927 30 1 IFEF CCOC(=O)[C@H](C#N)[C@@]1(C(=O)OCC)N[C@H](C)Cc2ccc(F)c(Br)c21 587732315 LBZHMBNPFYOUHL-GDAOTKPNSA-N 427.270 2.584 30 1 IFEF C=CC(C)(C)[C@]12Nc3c(O)cccc3[C@]1(O)C[C@@H]1C(=O)O[C@@H](Cc3ccccc3)C(=O)N12 2356717679 VMKCIRAJEVFSFR-HLWIUKTHSA-N 434.492 2.683 30 1 IFEF COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(n2)C(=O)C(NC(C)=O)=CC3=O)n1 28565114 QWJWGDMKRPEWLH-UHFFFAOYSA-N 440.415 2.964 30 1 IFEF CCOC(=O)Cn1cc(CN(C2=CC(=O)c3ccccc3C2=O)c2ccc(F)cc2)nn1 299823430 GDZVAVWOFGQOOE-UHFFFAOYSA-N 434.427 2.950 30 1 IFEF C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C(C)[C@H](OC(C)=O)C[C@@H]3OC(C)=O)[C@H](OC(=O)C(C)=CC)[C@H]12 2356382783 NWNWZEGJEOFTAD-FJNVLHASSA-N 446.496 2.956 30 1 IFEF CO[C@](C(=O)O[C@@H]1C[C@@](C)(O)C(=O)C=C1C=CC(C)(C)O)(c1ccccc1)C(F)(F)F 2356674185 YORFJEVPXISZOW-HBGVWJBISA-N 442.430 2.980 30 1 IFEF CC(=O)OC[C@H]1[C@]2(C)C(=O)C=C[C@H]3C(=O)O[C@H]([C@@H]32)[C@H]2O[C@H]3C[C@@H](c4ccoc4)C=C3[C@]21C 2356708110 DYUYDCZJFSICQV-RFWQBDKJSA-N 438.476 2.963 30 1 IFEF CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2csc(N3CCN(CCO)CC3)n2)c1 82061785 VCROSGQHINLBPR-HXUWFJFHSA-N 441.601 2.694 30 1 IFEF O=C1C=C(n2cc(CNC3=C(Cl)C(=O)c4ccccc4C3=O)nn2)C(=O)c2ccccc21 103269107 RPUUVFLDXVKCTF-UHFFFAOYSA-N 444.834 2.817 30 1 IFEF COc1cc([C@@H]2c3cc4c(cc3/C(=N/O)[C@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1OC 103212970 ZHYFWOJSSHWJMP-UTXCRQHPSA-N 427.409 2.554 30 1 IFEF COc1ccc(CN2CCN(c3nc4c(C#N)nccc4nc3NC3CC3)CC2)c(F)c1 144386721 VJCHJFIJSNPOFS-UHFFFAOYSA-N 433.491 2.941 30 1 IFEF CN(CC(=O)O)C(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897824 WXPWJHMKFJBLAG-UHFFFAOYSA-N 439.320 2.922 30 1 IFEF CNC[C@@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95727495 VNHNQUNRUKVIBW-SPEDKVCISA-N 434.602 2.606 30 1 IFEF CC(=O)NC(CCc1ccc(C#CC#C[Si](C)(C)C)cc1)(COC(C)=O)COC(C)=O 195151855 KMEQXXGYKIXFBN-UHFFFAOYSA-N 441.600 2.853 30 1 IFEF O=C(O)CNc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)O 587881428 XJIWKRXVIWABCL-UHFFFAOYSA-N 435.263 2.899 30 1 IFEF CC1=C2C[C@H]3O[C@@]3(C)[C@@H]2[C@H]2OC(=O)[C@@H](CNCc3cn(-c4ccccc4C#N)nn3)[C@@H]2CC1 103259266 LWLOYCQLJFQBNY-MFHZFWSOSA-N 445.523 2.674 30 1 IFEF COC(=O)C1=CC(=O)[C@H](OC(C)=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C 141463493 KLIYEWBCXJFOSK-MRIWXPTHSA-N 430.453 2.920 30 1 IFEF CCCc1[nH]nc2c1[C@@H](c1ccc(OCCN3CCOCC3)c(OC)c1)[C@@H](C#N)C(=N)O2 169690877 GPXDAZQVIAXOOE-UZLBHIALSA-N 439.516 2.723 30 1 IFEF COCCN1C(=O)C(=O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21 587884122 DGFGMJOYSOSYMR-UHFFFAOYSA-N 445.302 2.880 30 1 IFEF COc1ccc(C(=O)C[n+]2ccn(CC(=O)N3CC[C@@]4(C)c5ccccc5N(C)[C@H]34)c2)cc1 653803797 YZUSEHWHORWICU-FTJBHMTQSA-N 445.543 2.633 30 1 IFEF CC(=O)c1ccc2c(c1)[C@]1(C(=O)C=CN(C)[C@@H]1C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962631893 QYRWDACYSRGTPX-XZRIDHLOSA-N 428.485 2.748 30 1 IFEF CC(=O)O[C@H]1C[C@]2(C)[C@H](C[C@H]1OC(C)=O)C(=O)C=C1[C@@H]2CC[C@]2(C)[C@H](C(C)=O)CC[C@]12O 2356465375 PPQOLCWGCYDGMD-HVQMGKDXSA-N 446.540 2.922 30 1 IFEF C=C(C)[C@@H](CC=C(CC(C)=O)C(=O)OC)C[C@@]1(OC)OC(=CC(C)=O)C=C1C(=O)OC 2356476216 DLDHIXFQQWPAHV-FDDCHVKYSA-N 434.485 2.983 30 1 IFEF N#C[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1 3976177 KPJQLFLWVFCIAV-YADHBBJMSA-N 442.560 2.592 30 1 IFEF C=CCNC(=O)Nc1nc2cc(-c3cccnc3)c(OCCN3CCOCC3)nc2s1 69063501 AQPJGKCFASTZAW-UHFFFAOYSA-N 440.529 2.772 30 1 IFEF in-vitro CO[C@@H]1[C@@H](C)C[C@@]2(Cc3ccc(C#N)cc3[C@]23NC(=N)N(CC2(C)COC2)C3=O)C[C@H]1C 473197996 COAXYAPFKPSVLK-NXDAGXFSSA-N 436.556 2.780 30 1 IFEF O=C(O)[C@@H]1CCC[C@H]2c3ccccc3C[C@H](NC(=O)[C@H](S)Cc3ccccc3)C(=O)N12 28021975 RIWRWPXUDHZKIO-XSDIEEQYSA-N 438.549 2.775 30 1 IFEF CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)NCCC)O2 95714355 LHVDESQXMJCOMD-LQWHRVPQSA-N 444.576 2.505 30 1 IFEF C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COP(=O)(O)O 96902948 UDORHMPKTOBCSF-HJTSIMOOSA-N 426.446 2.784 30 1 IFEF C=C1[C@H]2[C@H]3C[C@](C)(O)[C@@H](O)CC[C@@](C)(OC(C)=O)[C@@H](O3)[C@@H]2[C@@H](C(C)C)C[C@H]1OC(C)=O 2356412667 XJGCTQQBYYZDCQ-RBXLXXGZSA-N 438.561 2.768 30 1 IFEF C#CC(=O)N(c1ccc(-n2cnnn2)c(C)c1)[C@@H](C(=O)NC1CCCC1)c1ccccc1F 1376654 NKVVTYKOKCNKEI-HSZRJFAPSA-N 446.486 2.876 30 1 IFEF O=C(C1CCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@H]2C1 95797553 PNTOBEGYTHNSOZ-VDKIKQQVSA-N 432.495 2.523 30 1 IFEF C[C@](CCc1ccc(-c2ccc(OCCCCO)cc2)cc1)(C(=O)NO)S(C)(=O)=O 145256424 OSCYRTIAIOMESO-QFIPXVFZSA-N 435.542 2.746 30 1 IFEF N=C(N)N/N=C/c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1cccc(Cl)c1 473155062 OTFCVTROCHZTQM-ODCIPOBUSA-N 428.796 2.826 30 1 IFEF C[C@@H]1O[C@@H]2OC(=O)[C@]3(C)C[C@H]4[C@@]5(C)C(=C1O[C@H]5C=C1C(=CC(=O)OC1(C)C)[C@@]41CO1)[C@@H]23 2356347456 RGQOTIXSCBSMSR-RYMDDULVSA-N 426.465 2.560 30 1 IFEF C=C1[C@H]2[C@H]3C[C@](C)(O)[C@H](O)CC[C@](C)(OC(C)=O)[C@@H](O3)[C@@H]2[C@@H](C(C)C)C[C@H]1OC(C)=O 2356412666 XJGCTQQBYYZDCQ-MNWAJDRYSA-N 438.561 2.768 30 1 IFEF CCOC(=O)[C@H](CS)NC(=O)[C@H]1CCCN1C(=O)[C@@H](C)c1ccc(CC(C)C)cc1 28642703 UAODFZQNTNWKTN-FFZOFVMBSA-N 434.602 2.957 30 1 IFEF N#CCNC(=O)[C@H](Cc1cc(Cl)c(O)c(Cl)c1)NC(=O)c1ccc(F)c(F)c1 82067889 MPJDTXKXPFTULB-HNNXBMFYSA-N 428.222 2.958 30 1 IFEF O=C(O)CNC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)o1 587880360 KBGQYMHESUNQNO-UHFFFAOYSA-N 443.670 2.765 30 1 IFEF C=C1C[C@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@@H]1C[C@@H]3O 100306998 KCPPASJQWABQQM-QJHPWJGUSA-N 441.480 2.993 30 1 IFEF in-vitro C=CCN1C[C@H](C)N(C(=O)N2Cc3c(NC(=O)c4ccccn4)n[nH]c3C2(C)C)C[C@H]1C 149330385 IVISIEPSXKMVIN-CVEARBPZSA-N 437.548 2.808 30 1 IFEF Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@](C)(C1CCNCC1)[C@H](OC(=O)[C@]1(C)O[C@H]1C)C3 2356298143 WSPXTELNVHBSFN-KWWSJWOISA-N 443.496 2.589 30 1 IFEF Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@](O)(c2ccccc2)c2cccnc2)CC1 13833206 IGDPZQCLVSGOAP-AHWVRZQESA-N 441.535 2.820 30 1 IFEF CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@]12CO2 195471061 QKRIPMSYZDZZOI-WQANTMLLSA-N 430.582 2.606 30 1 IFEF CN1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@@H]1CCC(=O)Nc1ccc(C(=O)NO)cc1 1857574134 VEINSWQURJKEMM-INIZCTEOSA-N 430.848 2.645 30 1 IFEF CC[C@H](C)CC(=O)O[C@@H]1C=C2C(COC(C)=O)=CO[C@H](OC(=O)C=C(C)C)[C@H]2[C@]12CO2 2356436385 KLQIXIQHWLZXBE-VKCASJNLSA-N 434.485 2.972 30 1 IFEF C=C1CC[C@H](C(C)C)[C@@H]2[C@@H]1[C@H]1O[C@H]2[C@](C)(OC(C)=O)CC[C@H](OC(C)=O)[C@](C)(O)[C@H]1O 2356853900 RKNQWBAASSKBBV-ISKDDFRLSA-N 438.561 2.768 30 1 IFEF N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CN(C(=O)Nc2ccc(C#N)cc2)C1 222093435 MPZBHQQYZYVVJY-UHFFFAOYSA-N 440.467 2.754 30 1 IFEF COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCC(=O)O)[C@H]2c2ccc(OC)cc2)cc1 104009320 FHGRESLRBIFBOG-LCPUNJGISA-N 425.437 2.990 30 3 IFEF Cc1ccc([C@H]2CC[C@@H](C(=O)O)N2C(=O)CNC(=O)[C@@H](S)Cc2ccccc2)cc1 13756733 LQAZEFOQORVDKT-AABGKKOBSA-N 426.538 2.769 30 1 IFEF CCC(=O)O[C@@H]1C[C@]2(C)C(=O)CC[C@H]2C2=C1[C@]1(C)c3c(coc3C2=O)C(=O)O[C@@H]1COC 13760593 REEQJUMLNUKAAU-XNBQUJKFSA-N 442.464 2.927 30 1 IFEF COc1cc(O)c2c(c1C(=O)NCc1ccccc1)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C 49068785 DLJMJMNOTDIFTH-XMMPIXPASA-N 435.432 2.849 30 1 IFEF N#Cc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(-c2cnc3c(N)n[nH]c3n2)cc1 148865707 XAGOUGZTNGYJRG-UHFFFAOYSA-N 425.861 2.928 30 1 IFEF N#Cc1cnc(Nc2cccc(CCN3CCOCC3)c2)nc1Nc1ccccc1C(N)=O 230560254 FLXOHVLGQXPYCQ-UHFFFAOYSA-N 443.511 2.809 30 1 IFEF N#Cc1ccc(-c2nc(-c3ccc(CC[C@](N)(CO)COP(=O)(O)O)cc3)co2)cc1 299832420 GHEIWXPSGFFNDM-NRFANRHFSA-N 443.396 2.612 30 1 IFEF CNCNc1cc(CCC(C)=CC[C@]23O[C@]2(C(=O)OC)C(=O)c2ccccc2C3=O)ccn1 2356294400 UFMYCMKMLHCDRK-RPBOFIJWSA-N 449.507 2.699 30 1 IFEF CO[C@]12Oc3cc(O)c(C)c([C@H](C)[C@H](C)O)c3C=C1C(=O)C(C)=C1[C@H](C)[C@@H](C)O[C@]12O 2356417753 LGUTZFLPGGSLQR-OQRQHTPQSA-N 430.497 2.946 30 1 IFEF O=C(NC1CCCC1)[C@@H]1C[C@H](O)[C@H](O)[C@H]2NC(=Nc3cccc4ccccc34)S[C@H]12 2356804256 ABBUEIXKTSHLDW-KPACCLEDSA-N 425.554 2.701 30 1 IFEF C#CCOc1cnc(C(=O)Nc2ccc(Cl)c([C@]3(C(F)F)N=C(N)O[C@H]4C[C@H]43)c2)cn1 226058422 OZDFQUNLUMSOKL-RAJNIJHNSA-N 447.829 2.588 30 1 IFEF Cn1c(C(=O)N2CCOCC2)c(/C=C2/C(=O)ON=C2C(F)(F)F)c2cc(F)ccc21 474609899 WXAVEYQPXUCOTG-UKTHLTGXSA-N 425.338 2.648 30 1 IFEF CC(C)c1cc(C(=O)N2CCc3cc(NC(=O)CCC(=O)NO)ccc32)c(O)cc1O 1857650779 BKMCSLGYOKTTTN-UHFFFAOYSA-N 427.457 2.648 30 1 IFEF O=C(C[C@@H](CC1CCCC1)C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2cnccn2)no1)NO 1911581203 LTYSLAIMYZKRMR-WBVHZDCISA-N 440.504 2.672 30 1 IFEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(C)=CC[C@H](OC(C)=O)C(C)=CC[C@H](OC(C)=O)[C@]1(C)O[C@@H]21 2356379833 JIGSIVJOPLTXIT-MKTSELKVSA-N 448.512 2.543 30 1 IFEF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CCC(=CC(=O)N(C)CCO)[C@@H](C)C3=C(O)C(=O)[C@H]12 2356741564 ZICKZZPBMOQRDF-NJPQXIFISA-N 433.545 2.790 30 1 IFEF CCOC(=O)[C@H](C(N)=O)C1=Nc2cc([N+](=O)[O-])ccc2N/C1=C\C(=O)c1ccc(C)cc1 5596271 VDJKQNOKYLUAOC-XGHXRCDJSA-N 436.424 2.833 30 1 IFEF CC(C)CO/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N([C@@H](C)c4ccccc4)C(=O)[C@@H]3CC[C@@H]12 100024093 FKTMMRPUBKKEBV-DYCBSWIDSA-N 428.529 2.529 30 1 IFEF N#Cc1ccc2c(c1)NC(=O)[C@H]2c1ncnc2cc(OCCCN3CCOCC3)ccc12 13560309 DKBVYQIECVHAPR-JOCHJYFZSA-N 429.480 2.687 30 1 IFEF CC1CCN(C(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccc(C#N)cc2)CC1 82158732 SOZRXVXRTQSUPR-LJQANCHMSA-N 432.528 2.589 30 1 IFEF O=C(C1CCC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CCc4ccccc4)cc3)[C@@H]2C1 95797704 GZGLUPGNNREEHK-KYPHJKQUSA-N 428.532 2.578 30 1 IFEF C=CCC(=O)Nc1cccc(Sc2c(OC)nc(N3CCN(C)CC3)nc2OC)c1 103255001 LFSMBTFEVOPFNC-UHFFFAOYSA-N 429.546 2.911 30 1 IFEF CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@@H]2O)[C@H](C)C[C@H](C)C(=O)C=C[C@@H]1C 2356639128 FSUYLKHEACAPTQ-DRVONDOHSA-N 439.593 2.851 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)C1(OCCO1)C(=O)N2 587885233 YXUAEVAPDIHPAP-UHFFFAOYSA-N 431.275 2.856 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(N2CCC[C@@H](CO)C2)nc1 587887571 SHSZGAWMJZGHKO-MRXNPFEDSA-N 433.339 2.703 30 1 IFEF CCC[C@H]1O[C@@H]2C[C@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 888075773 VOVIALXJUBGFJZ-XKDRJYGSSA-N 430.541 2.717 30 1 IFEF C=CC(C)(C)[C@]1(C[C@@H](NC(=O)[C@H](O)Cc2ccccc2)C(=O)O)C(=O)Nc2ccccc21 2356617787 QZMIWNADYPPZTF-FHAGJXEFSA-N 436.508 2.652 30 1 IFEF N#Cc1ncc2nc1OC/C=C\COc1cc(OCCCO)c(Cl)cc1NC(=O)N2 28963188 AWESKFLBKWCWAT-UPHRSURJSA-N 431.836 2.734 30 1 IFEF CCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C 58587409 ALINSFFSOAHJII-UYKUPKLBSA-N 448.531 2.857 30 1 IFEF C[C@H](O)C#Cc1ccc([C@@H]2[C@H]3CN(C(=O)c4cccc(F)c4)CCCCN3[C@H]2CO)cc1 95875175 IZBXPEVARCFFTA-LVEBQJTPSA-N 436.527 2.623 30 1 IFEF Cn1ncc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@H]5C[C@@H]4[C@@H]4C[C@H]54)c(F)c3)ccc21 219289288 CHXQHZPGIICLSV-BMSLZKTOSA-N 429.499 2.927 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(N2CCC[C@H](C(=O)O)C2)nc1 587887331 KLMYFUMUOGZRCB-INIZCTEOSA-N 447.322 2.795 30 1 IFEF C=C1[C@@H]2C[C@@]3([C@@H]4C[C@@H]5[C@@]6(C)CC[C@@H](O)[C@@]5([C@@H]4N(CC)C6)[C@@H]3C[C@@H]2OC(C)=O)[C@@H]1OC(C)=O 138019665 LBTGOQKCUJMQQK-ZEZGQBFESA-N 443.584 2.933 30 1 IFEF C=C(C(=O)O)[C@H]1CC[C@](C)(O)[C@H]2CC[C@](C)(O2)[C@H](OC(C)=O)CC[C@@](C)(OC)[C@@H](O)C1 238767884 QTJFUWKWNTVSSO-OEFIWSSBSA-N 442.549 2.594 30 1 IFEF C/C(=N/n1cc(O)nc1O)c1ccc2nnc(C(F)(F)c3ccc4ncccc4c3)n2n1 473228802 OWZKMIGWAMHMJM-BCHBDCPOSA-N 436.382 2.693 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(N2CCC(C(=O)O)CC2)nc1 587887214 FVPYVBLPTDYIET-UHFFFAOYSA-N 447.322 2.795 30 1 IFEF CC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCN(c4ccccc4)CC3)[C@@H]2C[C@H]1O 1857538045 BXFOBXNIMCFQPC-YTDPZPBRSA-N 426.557 2.615 30 1 IFEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@@H](OC(=O)C(=CO)COC(=O)C(=CC)CO)[C@H]12 2356504100 DRQVPDMXTIJNFK-NJDAHSKKSA-N 446.496 2.996 30 1 IFEF C[C@]12C=CC(=O)[C@@]3(C)[C@H]1[C@@H](OC2)[C@@H](O)[C@@]1(C)[C@]24O[C@H]2C[C@H](c2ccoc2)[C@@]4(C)C[C@@H]2O[C@@]231 2356726109 XKZCOSQVKYJAFZ-DTPVAGFPSA-N 438.520 2.999 30 1 IFEF Cn1nnnc1/N=C(\O)N1CCC2(CC1)C[C@@H](c1cccc(OC(F)(F)F)c1)CO2 73169451 GWNWNGNLIURYKH-CYBMUJFWSA-N 426.399 2.693 30 1 IFEF N#C[C@H](Cc1ccc(-c2csc(C(N)=O)c2)cc1F)NC(=O)C12CCC(CC1)CN2 169710035 AQJIKVTXFPNTKB-YBEBCVOYSA-N 426.517 2.736 30 1 IFEF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4C[C@@H]5CC[C@H](C4)N5)c(C#N)c3)sc2n1 1857598277 KJFAPBRMJQOVHI-HDICACEKSA-N 446.580 2.972 30 1 IFEF O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(C#CCNc3ccccc3)ccc1-2 142969982 YHSONAVIPVCZDX-QFIPXVFZSA-N 443.503 2.724 30 1 IFEF CN(C)S(=O)(=O)CCc1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCCCC2)c1 169701079 PBDDUKKYPDMXQL-UHFFFAOYSA-N 427.530 2.925 30 1 IFEF COC(=O)C(=NNc1ccc(OC)cc1)c1[nH]c2c(C(=O)O)cccc2c1C(=O)OC 587637661 FQUNYHCZIDYUIA-UHFFFAOYSA-N 425.397 2.651 30 1 IFEF C=C1[C@H]2C[C@H]3[C@@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2O)[C@]3(C[C@]5(OC(=O)c2ccccc2)[C@H]67)[C@@H]1O 101126015 BHWWGOYSUKLJGC-RTXURZAGSA-N 433.548 2.978 30 1 IFEF N#Cc1ccccc1NC(=O)/C(=N\N)[C@H](C(=O)c1ccncc1)[C@@H]1OC(=O)c2ccccc21 17211259 IJLCEOMLHZLXON-UYBLWQNOSA-N 439.431 2.617 30 1 IFEF CCOC(=O)c1c(N/C(O)=N/S(=O)(=O)c2nccn2C)sc2c1CCC(C)(C)C2 28565521 LDGNWIULKYPMJL-UHFFFAOYSA-N 440.547 2.888 30 1 IFEF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@@H]1CN(C)C 95715624 AITITTTZVZVJLM-PNLZDCPESA-N 443.569 2.555 30 1 IFEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(C)=CC[C@H](OC(C)=O)C(C)=CC[C@H](OC(C)=O)[C@]1(C)O[C@H]21 2356379835 JIGSIVJOPLTXIT-WCMPDHIFSA-N 448.512 2.543 30 1 IFEF N#CCNC(=O)C1(NC(=O)c2ccc(NC(=O)N3CCCCC3)c(F)c2)CCCCC1 474607971 KTIQHTPWWOJKML-UHFFFAOYSA-N 429.496 2.916 30 1 IFEF CS(=O)(=O)c1ccc(C(=O)O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895565 GKKKCPRJOJSMOU-UHFFFAOYSA-N 440.304 2.806 30 1 IFEF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C=O)[C@]1(O)C[C@H](OC=O)[C@@H]2c1ccc(=O)oc1 2356677137 IMUQTVUAYADFFF-NVKWQYPLSA-N 444.524 2.572 30 1 IFEF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C=O)[C@]1(O)C[C@@H](OC=O)[C@@H]2c1ccc(=O)oc1 2356677138 IMUQTVUAYADFFF-QHRVASCRSA-N 444.524 2.572 30 1 IFEF C=C1[C@@H]2C[C@@H](OC(C)=O)C3=C[C@@H](CC(C)=CC4=C[C@@](C)(C(=O)O4)[C@@H]2O[C@H]1OC)OC3=O 2356801663 QUEKAVYFBIDUDJ-GHMSZFQSSA-N 430.453 2.501 30 1 IFEF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C=O 27080761 IGLIFRZQNUZPJL-IHPCNDPISA-N 433.549 2.562 30 1 IFEF investigational Cc1ccc(S(=O)(=O)Nc2ccc(CN3CCC=C(CCC(=O)NO)C3=O)cc2)cc1 28955351 YKAMAXPMUZNLTJ-UHFFFAOYSA-N 443.525 2.740 30 1 IFEF CCC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95715964 WGTDVTZBAFFSMW-YYDVJCTNSA-N 449.551 2.570 30 1 IFEF CCc1ncnc(-c2ccc(C(=O)N3CC[C@H](O)C3)c(C)c2)c1C#Cc1ccc(N)nc1 167402225 XYBKKUIKSLTIFA-IBGZPJMESA-N 427.508 2.598 30 1 IFEF C/C(N[C@H](CO)C(C)C)=C1/C(=O)CC(C)(C)C[C@@]12NCCc1ccc(C(=O)N(C)C)cc12 962929774 XLJJTCAUXNKLGT-BFCMTDHTSA-N 441.616 2.999 30 1 IFEF C=CCNC(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccc(OC)cc4)ccc3NC(=O)[C@H]2C1 2356867360 WQYARXVDYZBWSB-LAUBAEHRSA-N 434.496 2.773 30 1 IFEF C[C@@H](C(=O)N(C)Cc1ccccc1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCN(C)C)nn2)O1 40380317 GFAOKHADOYRJON-MYSJAJEPSA-N 437.588 2.985 30 1 IFEF CC(C)CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N([C@@H](C)c4ccccc4)C(=O)[C@@H]3CC[C@@H]12 137284203 FKTMMRPUBKKEBV-QQKBGRRCSA-N 428.529 2.529 30 1 IFEF CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(CC2(C)COC2)C3=O)C[C@H]1C 143441826 COAXYAPFKPSVLK-QDOHHUBKSA-N 436.556 2.570 30 1 IFEF Cn1c(=O)c(=O)n(C2CCCC2)c2nc(N/N=C/c3ccc(OC(F)(F)F)cc3)ncc21 1911586039 MEFRTACULGDJGB-KIBLKLHPSA-N 448.405 2.950 30 1 IFEF CN(C)CCn1nc2c3c(c(NCCC#CCCN4CC4)ccc31)C(=O)c1ccncc1-2 95587750 LEDPUKWGRUTYNF-UHFFFAOYSA-N 428.540 2.715 30 1 IFEF C[C@]12CCC[C@]3(C)C[C@H]4OC(=O)[C@H](CN5CCN(C(=O)c6ccoc6)CC5)[C@H]4C[C@@]13O2 103946218 JCKBJPOAFVIBIC-DDYOIJFMSA-N 428.529 2.707 30 1 IFEF C[C@@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)cc1C(F)(F)F 1857608894 ZTBWPRWRZNWEKR-QGZVFWFLSA-N 430.379 2.880 30 1 IFEF N#Cc1cc(Cl)c2[nH]c(Cn3cc(I)c(C(=O)O)n3)nc2c1 587186559 XYWCPIWVKYGRDE-UHFFFAOYSA-N 427.589 2.636 30 1 IFEF CC(C)(C)OC(=O)NC[C@@H]1C=C(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)NO1 587891125 OTSQUNCWQXSJBL-INIZCTEOSA-N 440.327 2.968 30 1 IFEF CO[C@@H]1C=C[C@@]23c4cc5c(cc4C[N@@+]([O-])(CCc4ccccc4)[C@@H]2C(=O)N(C)[C@H]3C1)OCO5 1857749708 AGWNQCCORIXAAC-FUINHWTBSA-N 448.519 2.908 30 1 IFEF C=C[C@@](C)(O)C[C@H](O)[C@]1(C)C2=C([C@H](OC(C)=O)C[C@@H]1C)[C@@](C)(COC(C)=O)C(=O)CC2 36472086 QIFOGQJGAIFKAU-MTCINIRFSA-N 436.545 2.881 30 1 IFEF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@@H]1CN(C)C 95709537 LWEPDIWGKODBDO-PNLZDCPESA-N 443.569 2.555 30 1 IFEF C=C1C[C@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@H]2C[C@@H]1C[C@H]3O 102887750 KCPPASJQWABQQM-KYIYLTQTSA-N 441.480 2.993 30 1 IFEF C=C(C(=O)O)[C@]1(O)C[C@]2(C)C(=CC1=O)C=C[C@H](OC(=O)C=CC=C[C@H](CC)CO)[C@@H]2C 2356387872 KHPKOLUDHGTNRD-FPTZHUSYSA-N 430.497 2.512 30 1 IFEF N#Cc1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CCCC5)C[C@H]34)cc2)cc1 95797759 KPVMOVGGDQJZPM-VDKIKQQVSA-N 429.520 2.913 30 1 IFEF O=C(NCC#Cc1ccc2ncc(O)cc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O 96176192 YDIJPDIXYXMOHM-UHFFFAOYSA-N 446.413 2.605 30 1 IFEF CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccncc3)n2)CC1 205006166 CNOYTHNAZQGCMU-UHFFFAOYSA-N 425.493 2.760 30 1 IFEF CCN1/C(=C/c2c(N/N=C/c3c(CO)cnc(C)c3O)c(=O)c2=O)Sc2ccccc21 1857753205 OTRZJWCRPIVISU-OELHCZOQSA-N 436.493 2.561 30 1 IFEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@H](OC)CC(=O)[C@](C)(OC(C)=O)C[C@@H](OC(=O)C(C)=CC)[C@H]12 2356491618 LUCNCJMEFWUKSZ-NZAPNELJSA-N 436.501 2.688 30 1 IFEF CNC(=S)SCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356751350 VWQJHWHNEGHXMK-NQIAMDATSA-N 449.638 2.803 30 1 IFEF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(/N=C(\C)N(C)C)cccc3nc2-1 53099082 FYTUWCNTCKPLSL-ZHIQAQTNSA-N 432.480 2.691 30 1 IFEF CC1(C)CC(=O)C(/C=N\CCN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)=C(O)C1 102907975 NIUHKTRYVFZMDT-MYYYXRDXSA-N 430.524 2.654 30 1 IFEF COC(=O)[C@@]12O[C@@H]1CC[C@H]1[C@@]2(C)[C@@H](OC(C)=O)C[C@@H](C)[C@]12C[C@@H](c1ccoc1)OC2=O 137920180 WOQMXORMRSBKNO-LFENPUTESA-N 432.469 2.952 30 1 IFEF CCc1ncnc(-c2ccc(C(=O)N(C)CCO)c(Cl)c2)c1C#Cc1ccc(N)nc1 148698693 AQKWKBKPEQNWIP-UHFFFAOYSA-N 435.915 2.801 30 1 IFEF Cn1c(SCCCN2C[C@@H]3[C@H](CCN3c3cccc(C#N)c3)C2)nnc1-c1cnccn1 653725006 HJWWNWMERDPVMY-WIYYLYMNSA-N 446.584 2.837 30 1 IFEF C=C(C)C(=O)O[C@@H]1CC(C)=C[C@H](OC(C)=O)CC(C)=C[C@H]2OC(=O)C(COC(C)=O)=C21 2356659394 AFMOMFJUJHAVCE-DFQSSKMNSA-N 432.469 2.878 30 1 IFEF CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCOCC4)cc3)c(F)c2)C(=O)O1 116058632 HGBZTGKVRUSIRK-SCRDLHCBSA-N 440.475 2.620 30 1 IFEF C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCCN3CCOCC3)cc2)nc1C 1857611410 ZXINCMZBJQVORO-PCLIKHOPSA-N 430.578 2.817 30 1 IFEF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@H]1CN(C)Cc1ccncc1 61922525 PZOVVHZKRXAXNY-GLDPYIMESA-N 448.567 2.590 30 3 IFEF CN1CCN(c2ccc(CCNC(=O)c3cnc(C#N)nc3NC3CCCCC3)cc2)CC1 14972076 DNXUCHBIMIYWNQ-UHFFFAOYSA-N 447.587 2.817 30 1 IFEF N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2[nH]c(-c3cccnc3)cc2c1=O 84635013 UEXHMVRTCMQTTN-LJQANCHMSA-N 425.496 2.634 30 1 IFEF N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(NCc2ccccn2)CC1 220948555 LBZRPIVWBJYGET-UHFFFAOYSA-N 448.506 2.996 30 1 IFEF COC(=O)CCCC1=CC2=CC(=O)[C@](C)(OC(=O)c3ccc(Cl)nc3)C(=O)C2=CO1 8860690 JPWDHLSEJYYLAP-NRFANRHFSA-N 431.828 2.870 30 3 IFEF COc1ccccc1CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCC#N 82209972 RASLTRSRUAUZPM-LEWJYISDSA-N 427.545 2.834 30 1 IFEF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cccc(C#N)c3[nH]2)C(C)C)cc1 586934743 AOZSXVUHAGPJAZ-LJQANCHMSA-N 425.514 2.746 30 1 IFEF Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(CCCCO)O[C@H]1C)C3 2356575792 BHMANUCCHDFTFH-SVMFYKDGSA-N 432.469 2.752 30 1 IFEF C=C(C)[C@H]1CC[C@@]2(O)C(=O)O[C@@H](CC(C)=Cc3cc(C(=O)OC)c(o3)C1)[C@@H]2OC(C)=O 2356594330 QLIZJLIWTZJOJS-AEEVCGNZSA-N 432.469 2.976 30 1 IFEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)C[C@H](OC(C)=O)[C@]4(CO4)[C@H]23)[C@](C)(OC(C)=O)CC[C@H]1O 2356621675 MRLKNBMAHKIZKS-FLFBGAAPSA-N 436.545 2.786 30 1 IFEF CCCc1ccc(OCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C)cc1 13741992 BOCBQLXXKQDYBE-WIYYLYMNSA-N 449.592 2.977 30 1 IFEF O=C(CC1CC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@@H]2C1 95797278 KVYFFHXHDYUNDP-JCYRPKCISA-N 432.495 2.523 30 1 IFEF Cc1cccc2nc(CCc3nc(-c4cccs4)cn3C[C@@H](O)CN(C)CCC#N)nn12 117860604 RYEVDDHTUCWKKW-SFHVURJKSA-N 449.584 2.954 30 1 IFEF Cc1nccc(-c2ccc(C(=O)N(C)CCCN(C)C)nc2)c1C#Cc1ccc(N)nc1 202387894 XFLQIDCVPAHZJG-UHFFFAOYSA-N 428.540 2.853 30 1 IFEF Cc1cc(COc2cc(C(=O)N3CCC[C@H](N(C)C)C3)nn2-c2ccc(C#N)cc2)on1 1772599720 CFTSISKJVGZBFM-IBGZPJMESA-N 434.500 2.786 30 1 IFEF N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(C(=O)OCC2CC2)CC1 221011012 VLCQCHPMKONYOA-UHFFFAOYSA-N 441.467 2.511 30 1 IFEF CC(CCN1CCCCc2nc(C)c(C)cc21)=NO[C@H](C)c1cn([C@H]2COC[C@@H]2O)nn1 299813907 KQXSFYAQHUEZEC-LEOXJPRUSA-N 442.564 2.909 30 1 IFEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)[C@H]3CCCN3)[C@@]2(C)NC=O)[C@@H]1/C=C/C1=CCOC1=O 1857541496 JRSRPSSJVUWOGW-MBZRBCCNSA-N 442.556 2.577 30 1 IFEF O=C(Cc1cccnc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1 95873131 ZYEXGDLWBXQICQ-ZWEKWIFMSA-N 429.564 2.837 30 1 IFEF O=C1[C@H]2[C@@H]3[C@H](CC[C@H]2C(=O)N1C1CCCCC1)C(=NOCc1ccccc1)C[C@H](O)[C@@H]3O 254019624 YUVOWQUXQQXCGB-HWJYPWFTSA-N 440.540 2.645 30 1 IFEF CN1CCN(Cc2ccc(CCNC(=O)c3cnc(C#N)nc3NCC(C)(C)C)cc2)CC1 23360196 GASCFELIQZXIAB-UHFFFAOYSA-N 449.603 2.526 30 1 IFEF COCCOCCOc1nc(Nc2ccc(C#N)c(OCC=C(C)C)c2)nc(OC)n1 73274030 CSEJLMPPOZKHST-UHFFFAOYSA-N 429.477 2.882 30 1 IFEF C[C@@](CCc1ccc(OCc2ccccc2-n2cccn2)cc1)(C(=O)NO)S(C)(=O)=O 169686574 OZLOLXPGNBEVKN-JOCHJYFZSA-N 443.525 2.693 30 1 IFEF CC(C)(C#N)c1cc(Cn2cncn2)cc(Sc2ccc(OS(N)(=O)=O)cc2)c1 473136345 QBOGXRFDZUJAMW-UHFFFAOYSA-N 429.527 2.861 30 1 IFEF C#CCN1C(=O)[C@@H](C(=O)OCC)[C@]2(CC(=O)c3ccc(O)c(CCC)c3O2)c2cccnc21 587484919 HDFLYISRSSQCKJ-CPJSRVTESA-N 448.475 2.760 30 1 IFEF N#CCN1CCC(n2c(=O)cnc3cnc4cc(F)c(-c5ccc(N)nc5)cc4c32)CC1 1772627419 NRKSRPWVKJUJIH-UHFFFAOYSA-N 429.459 2.888 30 1 IFEF C=C1[C@@]2(C)C[C@]3(C(C)=O)C4=C([C@H]5C[C@@]3(C)[C@@]13C(=O)O[C@H](C)[C@@]3(O5)C2=O)C(C)(C)OC(=O)C4 2356574059 LPEQDJJHXQNPMW-SGPPMODVSA-N 440.492 2.612 30 1 IFEF Cc1cc(COc2ccc(N3CC[C@](N)([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1 13490352 OUOMLZAHOSXYHR-GYCJOSAFSA-N 434.496 2.698 30 1 IFEF CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@]12CO2 73274604 QKRIPMSYZDZZOI-CYRMBFQRSA-N 430.582 2.606 30 1 IFEF CCC#CCOC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccc(C)cc2)n1 82071209 PFISEJSLMMGXAH-LJQANCHMSA-N 443.525 2.532 30 1 IFEF CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(C#N)cc3[C@@]23NC(=N)N(Cc2ccncn2)C3=O)C[C@H]1C 473214410 LTLVFITWDXOWJL-MHGOHZRUSA-N 444.539 2.734 30 1 IFEF C=C1[C@@H]2CC[C@@H](C2)[C@@]12N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)Cc1ccccc12 963687620 PDBIWXVQQYMCOC-HBGFKLGRSA-N 432.520 2.900 30 1 IFEF Cc1ccc(S(=O)(=O)/N=C2\NC(=O)/C(=C/c3ccc(-n4cncn4)cc3)S2)cc1 28888747 OBEDRUFKOZUDQU-YVLHZVERSA-N 425.495 2.525 30 1 IFEF C#CCOc1ccc(Cc2cn([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3cccc(Cl)c23)cc1 66112708 YALVOWSLFQJAES-CWKRKGSWSA-N 427.884 2.509 30 1 IFEF O=CC(C=O)c1ccc(-c2nc3cc(I)cnc3[nH]2)cc1[N+](=O)[O-] 587262527 WCJUWCSBJIWETN-UHFFFAOYSA-N 436.165 2.619 30 1 IFEF N#Cc1c(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)[n+](=O)c2ccc(Cl)cc2n1O 104105142 HJYWJIJFIGDJBW-UHFFFAOYSA-N 427.828 2.553 30 3 IFEF C[C@H]1CC/C(=N\Nc2cccc(I)c2)c2ncc(C(=O)O)c(=O)n21 40639234 FIRBMYIXBCANTN-PQHMUEMWSA-N 438.225 2.717 30 1 IFEF C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@@H](OC(=O)C(C)C)C[C@@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H]12 72125136 NDMSWUKPDPLPAZ-WDPXAWCQSA-N 436.501 2.581 30 1 IFEF COCC#Cc1ccc([C@H]2[C@H]3CN(C(=O)NC4CCCC4)CCCCN3[C@H]2CO)cc1 95877263 LNDCJTLPGUEJLJ-SGNDLWITSA-N 425.573 2.561 30 1 IFEF COc1c(Br)cc(C[C@H](C(=O)O)[N+](C)(C)C)cc1I 95560684 YVFRPWMJWCFFSL-LLVKDONJSA-O 443.099 2.764 30 1 IFEF CCCN(C)C[C@H]1Oc2cc(C#CC(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95700416 CXYJEUBPAMYUHN-WOIUINJBSA-N 436.618 2.805 30 1 IFEF C=C1C[C@H](OC(C)=O)[C@]23C(C(=O)OC)=CCC[C@H]2[C@]12C[C@H](c1ccoc1)O[C@H]2O[C@@H]3O 169336339 HTVMZRDDOHBSER-WIDHOSKQSA-N 430.453 2.790 30 1 IFEF C#CCN1C(=O)[C@@H](C(=O)OCC)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cccnc21 587519277 XQRMMHRSQOPNQD-LVXARBLLSA-N 444.487 2.980 30 1 IFEF CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C 1857622442 HTJFRKHNCHTUNL-UWYAYLEVSA-N 438.948 2.714 30 1 IFEF O=C(O)C=CC=CC=C[C@]1(O)C=C(NC(=O)C=CC=CC2CCCCC2)C(=O)[C@@H]2O[C@H]21 2356401395 BUSGWUFLNHIBPT-VXNXHJTFSA-N 425.481 2.514 30 1 IFEF COC1=C/C(=C/NNc2nc(-c3ccc(S(=O)(=O)N(C)C)cc3)cs2)C=CC1=O 13122549 TWFQYRAYIMPYFX-ACCUITESSA-N 432.527 2.530 30 3 IFEF O=C(c1ccncc1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2C1 95664777 ZDXFPYIYOSJHPH-GNKBHMEESA-N 443.547 2.825 30 1 IFEF CC(C)CON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N([C@H](C)c3ccccc3)C(=O)[C@@H]12 254005548 FKTMMRPUBKKEBV-JWQRRFKMSA-N 428.529 2.529 30 1 IFEF C=C(C)[C@H](CC=C(CC(C)=O)C(=O)OC)C[C@]1(OC)OC(=CC(C)=O)C=C1C(=O)OC 2356476217 DLDHIXFQQWPAHV-JPYJTQIMSA-N 434.485 2.983 30 1 IFEF C[C@H](O)C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)Nc4ccccc4)C[C@@H]23)cc1 95877005 ONYAVZAYLWWDRV-IODBPXAYSA-N 433.552 2.876 30 1 IFEF CC(=O)c1ccc2c(c1)[C@]1(C(=O)C=CN(C)[C@H]1C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962631890 QYRWDACYSRGTPX-PIFXAOAFSA-N 428.485 2.748 30 1 IFEF COC[C@H](C)Oc1cc(C#Cc2ccc3c(c2)OCO3)cc(C(=O)N=c2ccn(C)[nH]2)c1 473127353 VYSDEEMKUWOLEP-INIZCTEOSA-N 433.464 2.637 30 1 IFEF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@@H]1CN(C)Cc1ccncc1 95726519 PZOVVHZKRXAXNY-XLNZFTOWSA-N 448.567 2.590 30 1 IFEF CC1=CC2=C([C@@H]3NC4(CC4)Cc4ccc(Br)cc43)C(=O)[C@](C)(O)[C@@H](O)C2=CO1 961325983 QIFPFEDUWQSWFM-SVFBPWRDSA-N 444.325 2.978 30 1 IFEF C[C@H](C(=O)NO)N1CCNc2cc(Oc3ccc(C(F)(F)F)cc3)ccc2S1(=O)=O 13518186 MGPQYGIRNDXSAA-LLVKDONJSA-N 445.419 2.808 30 1 IFEF Cc1ccc(Br)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12 82150252 JUYJIYYFWNFOJF-KEBDBYFISA-N 432.303 2.932 30 1 IFEF C=C([C@@H]1[C@@H](OC(C)=O)C(=O)[C@]2(C)O[C@H]2[C@@H]1OC(C)=O)[C@@H](CC=C(C)C)OC(=O)/C(C)=C\C 100777827 ZCWNIRCWJUACBO-OOQVHEMASA-N 448.512 2.997 30 1 IFEF endogenous,in-man N#Cc1nc(NCc2cccc(C3=C[C@@H]4NC=C[C@H]4C=C3)c2)c2ncn(CCCO)c2n1 101660141 YNVGSIYSVHWJLB-XLIONFOSSA-N 425.496 2.747 30 1 IFEF CS(=O)(=O)c1n[nH]c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc12 587896694 TUWLIVMBSOMEKI-UHFFFAOYSA-N 436.320 2.984 30 1 IFEF C=CC[N@@+]12CC[C@@]34c5cc(OC)c(OC)cc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54 253643302 AONOIOROLLXNKA-WOHXPGPCSA-N 435.544 2.811 30 1 IFEF CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1 253961405 VOVIALXJUBGFJZ-ANEHLCMRSA-N 430.541 2.717 30 1 IFEF CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3ccc(C#N)cc3)CC1)O2 13728488 SSMILKNOIRFJFA-UHFFFAOYSA-N 439.537 2.972 30 1 IFEF CC(C)(C)OC(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1ccccc1 45338398 LEDNYRRCZWUKLX-IBGZPJMESA-N 441.484 2.871 30 1 IFEF N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 72175729 APZGWFCDWRBKGO-LYSIVYOWSA-N 444.896 2.820 30 1 IFEF O=C(CCCCCCNC(=O)c1ccc(C(O)(c2ccccn2)c2ccccn2)cc1)NO 118352877 GHFMVRNBZQABFA-UHFFFAOYSA-N 448.523 2.947 30 1 IFEF Cc1cc(F)c(S(N)(=O)=O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892922 GMNUXMFTNUBVAL-UHFFFAOYSA-N 429.300 2.799 30 1 IFEF CC(=O)C=C(O)C[C@@]1(O)Cc2c(c(O)c3c(O)cc(O)cc3c2CC=C(C)C)C(=O)[C@H]1O 2356740894 SKHLOOKFZVSRKY-DNQXCXABSA-N 442.464 2.717 30 1 IFEF CC(C)CC#Cc1ccc([C@@H]2[C@H]3CN(C(=O)Cc4ccccc4)CC(=O)N3[C@H]2CO)cc1 95797911 CBPOMNGUZLMSSN-ONBPZOJHSA-N 430.548 2.824 30 1 IFEF O=C(Cc1cccnc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1 95873128 ZYEXGDLWBXQICQ-WEWMWRJBSA-N 429.564 2.837 30 1 IFEF NCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N1CCOCC1 587881414 XCQWLOTWCYBSAR-UHFFFAOYSA-N 432.351 2.999 30 1 IFEF C=CC(C)(C)[C@]12Nc3c(O)cccc3[C@]1(O)C[C@@H]1C(=O)O[C@H](Cc3ccccc3)C(=O)N12 2356717680 VMKCIRAJEVFSFR-WBAYHMBSSA-N 434.492 2.683 30 1 IFEF O=C1C(C2=N[C@H](C(=O)O)[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]23)=C(O)c2ccccc21 8666081 IKQRYDBQZGXJIW-VBQJREDUSA-N 436.807 2.519 30 1 IFEF N#Cc1ncc2nc1OC/C=C/COc1cc(OCCCO)c(Cl)cc1NC(=O)N2 169363249 AWESKFLBKWCWAT-OWOJBTEDSA-N 431.836 2.734 30 1 IFEF COCCOc1ccc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2c1 13475648 IDJDSLNTPQPCHI-UHFFFAOYSA-N 432.484 2.881 30 1 IFEF Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)NO)cc1 95560387 GIFRIPDQEDWYST-QFIPXVFZSA-N 440.521 2.969 30 1 IFEF CNc1nc(Nc2ccc(C(=O)N3CC(F)(F)OC(F)(F)C3)cc2OC)ncc1C#N 169705116 OLIWGNRJPBLSFX-UHFFFAOYSA-N 440.357 2.800 30 1 IFEF C[Si](C)(C)c1cc2c(c(N)c1C#N)c1nc(N)c(C#N)c3c(C#N)c([Si](C)(C)C)c2n31 198088329 VFXCJFQICVRUFT-UHFFFAOYSA-N 441.647 2.948 30 1 IFEF in-vitro CC1=C2C[C@@]3(N[C@H](C(=O)O)Cc4cc(C)c(O)cc43)C(=O)C=C2Oc2cc(O)c(O)cc21 963473112 RCVAAFUQCZGZOZ-FYSMJZIKSA-N 435.432 2.629 30 1 IFEF C[C@@H](CNC(=O)c1ccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)c1ccccc1 9530022 JLZYPLVYZZMXAJ-JVPBZIDWSA-N 429.567 2.710 30 1 IFEF COc1cccc(C#Cc2ccc([C@H]3[C@@H](CO)N(C(=O)C4CCOCC4)[C@H]3C#N)cc2)c1 95796822 RHHLUGKXBTWJOO-ISJGIBHGSA-N 430.504 2.700 30 1 IFEF CC(C)(C)OC(=O)N[C@H](C(=O)[C@@H](C#N)C(=O)c1ccccc1)C(=O)[C@H](N)Cc1ccccc1 169728506 KOUAVJFGZGHFBE-XUVXKRRUSA-N 449.507 2.611 30 1 IFEF CCOC(=O)c1cnn2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc12 587891193 RXVDWYVLFVLHBE-UHFFFAOYSA-N 431.279 2.923 30 1 IFEF C=C(C)[C@@H]1C[C@@]23CCCN2C(=O)[C@@]1(CC(=O)c1ccc2c(c1N)C=CC(C)(C)O2)NC3=O 2356766277 URJAJTJYGZPXHD-AJHZIAPWSA-N 435.524 2.852 30 1 IFEF CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](CC(=O)NO)CO[C@H](CO)[C@H]1O 58661188 INAPDIIIYSWKOC-XHIHJMKYSA-N 431.570 2.863 30 1 IFEF in-vivo O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CN2CCNC(=O)C2)c(F)c1 587894535 NRKYCUNKSHJOCG-UHFFFAOYSA-N 448.325 2.775 30 1 IFEF CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@]3(Cl)[C@H](O)C[C@@]21C 253749850 HTJFRKHNCHTUNL-YUSFRPNYSA-N 438.948 2.714 30 3 IFEF CC/C(=N\N(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1cnn2ccc(C#N)cc12 82156411 DUEBPKUIYWDVRX-OQKWZONESA-N 426.458 2.857 30 1 IFEF CC(=O)N(C)C[C@@H]1Oc2ncc(C#CCC3CCCC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95711219 RHUZMAHWODBWCG-PNCHPQGNSA-N 441.572 2.712 30 1 IFEF COC(=O)[C@@]12O[C@@H]1CC[C@@H]1[C@@]3(C[C@@H](c4ccoc4)OC3=O)[C@@H](C)C[C@@H](OC(C)=O)[C@@]12C 95912651 WOQMXORMRSBKNO-KAKKXTCGSA-N 432.469 2.952 30 1 IFEF biogenic,in-vitro CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCN3CCOCC3)cc2C1=[N+](C)[O-] 169720133 IPMKXUPPEBQHQL-UHFFFAOYSA-N 436.508 2.705 30 1 IFEF COC[C@H](C)Oc1cc(C#CCO[C@H]2CCCCO2)cc(C(=O)Nc2ccn(C)n2)c1 220911494 HSVMLHFCJZKUGL-JTSKRJEESA-N 427.501 2.981 30 1 IFEF C=C([C@H](CC=C(C)C)OC=C(C)C(C)=O)[C@@H]1[C@H](OC(C)=O)C(=O)[C@]2(C)O[C@@H]2[C@H]1OC(C)=O 2356350083 URBRCDNEUMJWBP-CUKJZWFUSA-N 448.512 2.997 30 1 IFEF O=C(N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1 29568955 ACCMOVKLHALALF-OALUTQOASA-N 441.509 2.505 30 1 IFEF O=C1COc2cc(F)c(N3C(=O)c4ccccc4C3=O)cc2N1CC#CBr 103293261 SCGIZBUYDZJANG-UHFFFAOYSA-N 429.201 2.708 30 1 IFEF N#Cc1ccc(-c2nc(-c3ccc(CC[C@@](N)(CO)COP(=O)(O)O)cc3)co2)cc1 299832422 GHEIWXPSGFFNDM-OAQYLSRUSA-N 443.396 2.612 30 1 IFEF CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccncc1)C(=O)N[C@@H](C)c1ccccc1 26295630 DRZSKJBSLSLPQN-IOMROCGXSA-N 440.544 2.544 30 1 IFEF C/C(NCCN1CCOCC1)=C1\C(=O)c2ccccc2[C@@]12NCCc1ccc(F)c(C)c12 962374679 MCXVENDYJOEXIS-MBXGISOLSA-N 435.543 2.916 30 1 IFEF CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@@H]2O)[C@H](C)C[C@@H](C)C(=O)C=C[C@@H]1C 2356639130 FSUYLKHEACAPTQ-RPCHERIBSA-N 439.593 2.851 30 1 IFEF CCO[P@](=O)(c1ccc(OC)cc1)N1C[C@H]2Nc3ccccc3[C@@H]2C[C@@H]1C(=O)NO 40538356 AVBJISHPTVGUMF-DOPMHYLSSA-N 431.429 2.708 30 1 IFEF COC1CCC2(CC1)Cc1ccc(C#N)cc1[C@@]21N=C(N)N(CCc2nccs2)C1=O 142283495 BZSMKDJXXLAPBP-KGBGCIRMSA-N 435.553 2.741 30 1 IFEF C=C(CCC(=O)OC)[C@H](O)Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2 238758219 RZYFKQQLSKFQSO-APWZRJJASA-N 428.437 2.923 30 1 IFEF Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3c(Cl)ccnc3[nH]2)cc1 586958339 IRFOLQDQNMRCTF-UHFFFAOYSA-N 425.894 2.858 30 1 IFEF C=C1C(=O)O[C@@H]2[C@@H]3C(C)=C(Cl)C(=O)C3=C(C)C[C@@H](OC(=O)C(=CC)COC(C)=O)[C@H]12 2356546693 QEJGDCYPSZBZMO-ASKNOMKYSA-N 434.872 2.937 30 1 IFEF COc1ccccc1NC(=O)N[C@H](C(=O)N(CC(=O)NO)CC1CCCC1)C(C)(C)C 34047317 SGGVRJBZDBEGBH-LJQANCHMSA-N 434.537 2.756 30 1 IFEF in-vitro Oc1c(/C=N/CCN2CCOCC2)c(C(F)(F)F)nn1-c1nc2ccccc2s1 103545146 JEZPLLUAJWGAOA-SSDVNMTOSA-N 425.436 2.958 30 1 IFEF CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@]12CO2 195471071 QKRIPMSYZDZZOI-VRBBIHERSA-N 430.582 2.606 30 1 IFEF COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@@]21N[C@@H](N)N(Cc2ncco2)C1=O 1772576143 POBQRQXGRWMUBH-YSCONEMHSA-N 446.551 2.637 30 1 IFEF CC1=C2C[C@H]3O[C@@]3(C)[C@@H]2[C@H]2OC(=O)[C@@H](CNCc3cn(-c4ccc(C#N)cc4)nn3)[C@@H]2CC1 103259272 DLJYLWNESFNNKF-AGPOQUPFSA-N 445.523 2.674 30 1 IFEF C=C1CC[C@]2(O)OC(=O)C(C)=C2[C@@H]2[C@@H]1[C@]13O[C@]1(C[C@H](C)[C@@H]3OC(=O)[C@H](C)CC)[C@@H]1O[C@]21C 2356855808 RTKJTFDVRXWHAS-NERVETPFSA-N 444.524 2.807 30 1 IFEF COCCCn1c(CN2C(=O)/C(=N/OC[C@@H](O)CC#N)c3ccccc32)nc2ccccc21 43018730 ZBNGRIFMBRTTLZ-UOIURVPMSA-N 447.495 2.615 30 1 IFEF C=CCn1c(=O)c(NCc2ccc(C(=O)OC)cc2)c2n(c1=O)[C@@H](c1ccccc1)CN2 82224349 JQHBYFIVZSTACH-LJQANCHMSA-N 432.480 2.610 30 1 IFEF CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)NCCC)O2 95714342 LHVDESQXMJCOMD-WFXMLNOXSA-N 444.576 2.505 30 1 IFEF COC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1cccc(C#N)c1)[C@@H]23 299850150 AVSNCUOCUNMLTH-NQAVQENRSA-N 445.585 2.765 30 1 IFEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)CCN2CCC[C@@H](O)C2)cc1 587917395 IYPKKHQXNAFQOZ-HXUWFJFHSA-N 433.957 2.979 30 1 IFEF C#CCSc1nc(Sc2nnnn2CCN(C)C)c(C#N)c(-c2ccc(C)cc2)n1 1857574810 GJDQHLDSDYMTEK-UHFFFAOYSA-N 436.570 2.748 30 1 IFEF C=CC(=O)O[C@@H]1C[C@]2(C)C(=O)CC[C@H]2C2=C1[C@]1(C)c3c(coc3C2=O)C(=O)O[C@@H]1COC 3946013 SWHQCBBNWPBJJC-XNBQUJKFSA-N 440.448 2.703 30 1 IFEF C[C@H](C(=O)NO)N(Cc1ccccc1Cl)S(=O)(=O)c1ccc([N+](=O)[O-])c(Cl)c1 10450251 BOPRIRNUDDGLQS-SNVBAGLBSA-N 448.284 2.986 30 1 IFEF Cn1nnc(-c2ccc(Nc3nccc(-c4cc(C#N)cc(N5CCOCC5)c4)n3)cc2)n1 45284919 CEJFYMKXALJHTD-UHFFFAOYSA-N 439.483 2.786 30 1 IFEF C[C@H](O)C#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(C(=O)c4ccc(F)cc4)C[C@@H]23)cc1 95873483 AVDDILSFBLOXQV-PAWHMVCQSA-N 436.527 2.623 30 1 IFEF N#C[C@H](Cc1ccc(-c2ccc(=O)n(CC(F)F)c2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 219296858 XLDYHFLLFRGMMH-PBWVOLNLSA-N 444.457 2.611 30 1 IFEF C=C[C@]1(C)C=C2C(=O)C(O)=C3[C@@]4(C[C@@H]4C[C@@H](OC(C)=O)[C@@]3(C)COC(C)=O)[C@@]2(O)CC1 1857633783 AIFYKUFNNUBOSA-ZTQYASMCSA-N 430.497 2.936 30 1 IFEF CO[C@](C(=O)O[C@@H]1C[C@](C)(O)C(=O)C=C1C=CC(C)(C)O)(c1ccccc1)C(F)(F)F 2356674183 YORFJEVPXISZOW-CZAAIQMYSA-N 442.430 2.980 30 1 IFEF CCCCCCCCCN[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1NCCCCCCCCC 84604176 OMNVCNBMHSVFPS-JGQJCFNXSA-N 430.674 2.861 30 1 IFEF O=C(c1cccnc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCC4CCCC4)cc3)[C@H]2C1 95871365 LGHGVWYOLQGVPK-MZKUHISZSA-N 443.547 2.825 30 1 IFEF CCOC(=O)[C@H](C#N)[C@@]1(C(=O)OCC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587731551 IKSCYHMQROHPCU-IMQJOWEQSA-N 427.270 2.584 30 1 IFEF CNC(=O)c1c[nH]c(=N)c(C#Cc2cc(C(=O)Nc3cc(OC)cc(OC)c3)ccc2C)c1 1857609246 IYLUYZABHQYWNY-UHFFFAOYSA-N 444.491 2.831 30 1 IFEF C=C1C[C@]23C[C@H]4[C@H]5[C@]6(C)C[C@H](O)C[C@]57[C@H]2[C@@H](OC(C)=O)[C@@H]1[C@H](OC(=O)C(C)C)[C@@H]3[C@H]7N4C6 2356589243 VPGOXBOVBANQMB-CSEIXHNYSA-N 441.568 2.542 30 1 IFEF CC1(C)C(=O)C=C[C@]2(C)[C@@H]3CC[C@@H]4[C@H](c5ccoc5)OC(=O)[C@@H]5O[C@@]54[C@]3(C)C(=O)C[C@]12O 2356724940 DQFUUFPVTMSJTC-BCLAGERMSA-N 440.492 2.923 30 1 IFEF C[C@]1(C(=O)N[C@@H](Cc2ccc(C#CCCCC(=O)O)cc2)C(=O)O)CC1(Cl)Cl 27850873 FQYRXINYPFFZAF-HNAYVOBHSA-N 426.296 2.989 30 1 IFEF O=C1[C@H](NS(=O)(=O)c2ccc(N3CCC(c4ccccc4)CC3)cc2)CC=CCN1O 73166898 OXHLNRMJXSJQIA-JOCHJYFZSA-N 441.553 2.895 30 1 IFEF CC(C)c1nc(N2[C@H]3CC[C@@H]2CN(c2ncc(OCc4ccncc4C#N)cn2)C3)no1 96269995 XWHMJALQCFBYAY-HDICACEKSA-N 432.488 2.686 30 1 IFEF CN1C(=O)Cc2ccc(-c3cc(F)c(C[C@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)s3)cc21 169708981 JWPYROQDNOTOGO-YNZWCRRESA-N 438.528 2.764 30 1 IFEF CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(C)c3ccccc23)C(=O)O)cc1 45495880 YKECBMVMVCFUOL-HXUWFJFHSA-N 426.494 2.555 30 1 IFEF Nn1c(S)nnc1Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587896816 PXRWDBGMQMSSDU-UHFFFAOYSA-N 446.363 2.889 30 1 IFEF CC(=O)O[C@@H]1CC[C@@]2(C#N)[C@H]3CC[C@@]4(C)[C@H]([C@@H]5C=CC(=O)O5)CC[C@]4(O)[C@H]3CC[C@]2(O)C1 618001754 SHENECVDVUHQOP-CJYRMAGRSA-N 443.540 2.792 30 1 IFEF CC1CCN(c2cc(N3CCN(CCO)CC3)ccc2NC(=O)c2ccc(C#N)o2)CC1 29039431 PRJJSPJHNDTYFZ-UHFFFAOYSA-N 437.544 2.754 30 1 IFEF CC(C)N1C(=O)C(=O)N=C1/N=C(\NCCN1CCCC1)Nc1ccc(Cl)c(Cl)c1 66079796 OZGLZRQKRUMHOU-UHFFFAOYSA-N 439.347 2.580 30 1 IFEF C[C@@](CCc1ccc(-c2ccc(OCCCC(=O)O)cc2)cc1)(C(=O)NO)S(C)(=O)=O 73295182 DRJPDAAGHDKHPQ-JOCHJYFZSA-N 449.525 2.839 30 1 IFEF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4nc(C#N)c(C#N)nc4[nH]3)CC2)cc1 586954688 HWOFRAOMHSGWFN-UHFFFAOYSA-N 435.513 2.788 30 1 IFEF C=C(C(=O)O)[C@]1(O)C[C@]2(C)C(=CC1=O)C=C[C@H](OC(=O)C=CC=C[C@@H](CC)CO)[C@@H]2C 2356387874 KHPKOLUDHGTNRD-NXRVAYSHSA-N 430.497 2.512 30 1 IFEF C=C1C[C@@]23C=CC(=O)[C@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@H]2C[C@H]1C[C@@H]3O 2356617595 KCPPASJQWABQQM-LAPVVFOXSA-N 441.480 2.993 30 1 IFEF COc1ccc2c(c1)/C(=N\OCCN(C)C)c1c-2c(N2CCNCC2)nc2ccccc12 29055460 KBUNXEFDKFVTOH-ZZIIXHQDSA-N 431.540 2.964 30 1 IFEF C[C@H]1C[C@@]2(Cc3ccc(C#N)cc3[C@@]23NC(=N)N(CCc2ccncc2)C3=O)C[C@@H](C)[C@@H]1O 473199083 XTNFJJJRTDEBMX-RTFVRECLSA-N 443.551 2.727 30 1 IFEF CNS(=O)(=O)c1ccc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587895415 CUYHNKHZRIDJBX-UHFFFAOYSA-N 425.337 2.920 30 1 IFEF O=C1[C@@H]2Cc3nc[nH]c3[C@@H](c3cc(C#Cc4ccccc4)cs3)N2C(=O)[C@@H]2CCCN12 963215806 NBOBXHQYYDGSQZ-CNNODRBYSA-N 428.517 2.718 30 1 IFEF CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)Nc1cnn(C2COC2)c1 1772588823 LWNHBWIPQVTQIY-UHFFFAOYSA-N 443.471 2.528 30 1 IFEF C[C@@H](CCOc1ccc(CCNC(=O)/C=C/S(C)(=O)=O)cc1)C1=CC(=O)C(C)(C)O1 14769737 YZXBRAJZBQRSKA-UKYUDJEDSA-N 435.542 2.570 30 1 IFEF CC#CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OC[C@@]3(C)F)c2)cn1 222024541 MVLCYGXVHAGUKG-NHCUHLMSSA-N 429.427 2.558 30 1 IFEF N#CCNC(=O)C1(NC(=O)c2ccc(Cl)cc2NC(=O)C(F)(F)F)CCCCC1 474609817 VQEAZMDLMHWDFY-UHFFFAOYSA-N 430.814 2.913 30 1 IFEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1N(C)C(=O)[C@H]2[N+](=O)[O-] 587749207 CRHPIPOVPXVOBQ-NCDWJDPGSA-N 434.265 2.988 30 1 IFEF C[C@@]12O[C@@H]3C[C@@H](O1)[C@]1(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CCOC6=O)CC[C@@]5(O)[C@@H]4CC[C@@]1(C3)O2 2356399048 LTRPAEZAOIYDDB-JDCCLENTSA-N 444.524 2.643 30 1 IFEF Cc1ccc(Oc2ccc(N(C[C@H](O)C(=O)NO)S(=O)(=O)c3ccccc3)cc2)cc1 29127888 PDLSPVLGWRRTFM-NRFANRHFSA-N 442.493 2.849 30 1 IFEF C[C@]1(c2ccc(F)cc2)CC(=O)N(CCCCN2CCN(c3ncccc3C#N)CC2)C1=O 29249257 NSYFXMURKJWXBZ-RUZDIDTESA-N 449.530 2.711 30 1 IFEF Cc1cnc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)nc1 95577065 LATOBPWZBWTWEM-MBSDFSHPSA-N 443.536 2.713 30 1 IFEF Cc1cccc(-c2ccc(COC(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)c1 169348309 BSXTYRCXUYFJLY-SFTDATJTSA-N 434.496 2.647 30 1 IFEF C[C@]12CCC[C@]3(C)C[C@H]4OC(=O)[C@H](CN5CCN(C(=O)c6ccoc6)CC5)[C@H]4C[C@]13O2 82051746 JCKBJPOAFVIBIC-PVTZBJOXSA-N 428.529 2.707 30 1 IFEF CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)C1CCC1)O2 95715179 XNJVHKPIQZIVJK-FGSXEWAUSA-N 441.572 2.568 30 1 IFEF CO[C@@H]1[C@@H](C)C[C@@]2(Cc3ccc(C#N)cc3[C@@]23NC(=N)N(CCC2COC2)C3=O)C[C@H]1C 473198126 XKBCAKDBQRZNQK-IQEUGLCMSA-N 436.556 2.780 30 1 IFEF CSC1=CC(=O)C(Br)=C[C@]12CCNC1=C2C2=NCCc3cn(C)c(c32)C1=O 43511498 YMJMVNIOCMXVSZ-HXUWFJFHSA-N 444.354 2.909 30 1 IFEF biogenic COc1ccccc1NC(=O)N[C@@H](CC(C)C)C(=O)N(CC(=O)NO)CC1CCCC1 58534387 XKIGNDQMTRNUFZ-SFHVURJKSA-N 434.537 2.756 30 1 IFEF COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCC(=O)O)[C@@H]2c2ccc(OC)cc2)cc1 104009314 FHGRESLRBIFBOG-GOBJLOIFSA-N 425.437 2.990 30 3 IFEF C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NC/C(S)=N\C4CC4)ncnc32)[C@H](O)[C@@H]1O 13676904 OXXAVGJMFFWKDE-XHLLGHLISA-N 439.541 2.640 30 1 IFEF C#CCN(CCCOc1ccccc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 84670437 KNRJDHJHBCKHAE-HSZRJFAPSA-N 426.467 2.848 30 1 IFEF O=C(CN(Cc1cccc(C(=O)O)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1)NO 1772638377 MGEYETSXNQRFGA-UHFFFAOYSA-N 440.477 2.748 30 1 IFEF C[C@H](N=c1nc(-n2ccc(C(F)(F)F)n2)[nH]c(=N[C@H](C)C(F)(F)F)[nH]1)C(F)(F)F 1857764715 FYQXPMJBVPBLMP-OLQVQODUSA-N 437.270 2.645 30 1 IFEF CC(C)C[C@H](NC(=O)c1ccc(NC(=O)[C@@H](N)CS)cc1-c1ccccc1)C(=O)O 13586734 LJIIYDFFWIOSCA-OALUTQOASA-N 429.542 2.778 30 1 IFEF COCCNCCN1C2=C(C(=O)Nc3ccccc3F)C(=O)CCN2c2ccc(F)cc21 13817134 HYSCJLAJBAMWFN-UHFFFAOYSA-N 442.466 2.650 30 1 IFEF C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](COC(=O)/C(C)=C\C)[C@@H](O)[C@H](O)[C@H]1OC(C)=O 238731022 UPNKNNIPZSHPKK-WDZOMNDTSA-N 440.533 2.582 30 1 IFEF N=C(N)N/N=C/c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1ccccc1Cl 473159853 XTYVFXOSDCCNCM-ODCIPOBUSA-N 428.796 2.826 30 1 IFEF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1cn2cc(C#N)ccc2n1 963149893 PMIOUORZNGFFOE-GOEBONIOSA-N 425.470 2.998 30 1 IFEF CCOc1cccc(N=c2[nH]n(C)c3c2Cc2cc(OCC)c(OCC(=O)NO)cc2-3)c1 1857548814 BFLFYMZDJFYEKQ-UHFFFAOYSA-N 438.484 2.838 30 1 IFEF C=C1[C@H]([C@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)CC[C@]2(C)[C@H](C(C)=O)OC(=O)[C@H]3O[C@@]132 2356469500 QFTAQYGIFPKYDK-IJSFZOAESA-N 444.524 2.962 30 1 IFEF CCCN(C)C[C@@H]1Oc2cc(C#CC3CC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95726792 INIYRNGEMVXPGF-SVMVAKDDSA-N 434.602 2.559 30 1 IFEF C[C@@H](O)C#Cc1ccc([C@H]2[C@H]3CN(C(=O)Nc4ccccc4)CCCCN3[C@H]2CO)cc1 95877009 ONYAVZAYLWWDRV-HVVFZDMJSA-N 433.552 2.876 30 1 IFEF O=C(NO)c1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccncc2)cc1 473114260 MJYIANDMZWTUBJ-NRFANRHFSA-N 443.463 2.662 30 1 IFEF C=C1C[C@@]23C=CC(=O)[C@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@H]1C[C@H]3O 2356617594 KCPPASJQWABQQM-DKXJARLFSA-N 441.480 2.993 30 1 IFEF C[C@@]1(CCC(=O)Nc2c(O)ccc(C(N)=O)c2O)C(=O)C=C[C@]23C[C@@H]4C[C@H](O[C@]4(C)C2)[C@H]31 102893742 KUDPXYYGDAJFNU-APMAAPLHSA-N 440.496 2.634 30 1 IFEF CC(CCN1CCCc2nc(C)c(C)cc21)=NO[C@H](C)c1cn([C@H]2COC[C@H]2O)nn1 254016441 JLEQORXXZYRQSC-VOQZNFBZSA-N 428.537 2.519 30 1 IFEF CCCCO[C@@H]1C[C@@H](C(=O)NCCC#N)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 82199184 GTWKEEFKMKJUQW-PBHICJAKSA-N 437.924 2.787 30 1 IFEF COc1ccccc1NC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC(C)C)cc3)[C@H]2C1 95795500 HGEDECRDPWELMS-RQTOMXEWSA-N 447.535 2.906 30 1 IFEF CCCCCCCCCCCCOCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N 96917250 WBMUVYPTIKBCTJ-XUVXKRRUSA-N 425.570 2.904 30 1 IFEF N#Cc1ncccc1Nc1ccc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc2c1 653713224 IOWVRIYKSLICNE-UHFFFAOYSA-N 425.456 2.516 30 1 IFEF Cc1c(C(=O)N2CCC(c3nc(C#N)cs3)CC2)cnn1-c1nc(O)c2c(n1)CCC2 1857596543 XZBOLNHKGZOWEI-UHFFFAOYSA-N 435.513 2.513 30 1 IFEF C=C1C[C@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@@H]1C[C@H]3O 102887748 KCPPASJQWABQQM-YXDOQHIUSA-N 441.480 2.993 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(NCCn2ccnc2)nc1 587887106 ADCCWNHBFMLSNZ-UHFFFAOYSA-N 428.323 3.407 30 1 IFEF C=CCNC(=O)[C@H](N(CCCn1ccnc1)C(=O)c1cccnc1)C(Cl)(Cl)Cl 28953185 YXWRRTMRSWZWSA-HNNXBMFYSA-N 444.750 2.852 30 1 IFEF CNC(=O)Cn1ccc(C(=O)N[C@H]2C(C)(C)[C@H](Oc3ccc(C#N)c(Cl)c3)C2(C)C)n1 101451973 QZVUDGBPCSXUBE-BGYRXZFFSA-N 443.935 2.766 30 1 IFEF C[C@]12C[C@H](O)[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(I)c2)c1O 169727136 YLWBAIINNOCRMM-JECHBYEQSA-N 438.221 2.590 30 1 IFEF COC[C@H]1OC(=O)c2coc3c2[C@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@]2(C)C[C@H]1OC(C)=O 1320167 QDLHCMPXEPAAMD-KIXLDCPKSA-N 428.437 2.536 30 1 IFEF Nn1c(S)nnc1-c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587896832 QDBFRTNYISKGTO-UHFFFAOYSA-N 432.336 2.965 30 1 IFEF C[C@H](NC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1)C(=O)O 587897489 GGSIWKOPJKKKEZ-NSHDSACASA-N 439.320 2.968 30 1 IFEF Cc1ncc(CN[C@@H]2CCN(CCn3c(=O)ccc4ccc(C#N)cc43)C[C@@H]2F)cc1C#N 169354092 MCTQBSWUEFTRJD-XZOQPEGZSA-N 444.514 2.650 30 1 IFEF NS(=O)(=O)c1ccc(/N=C/c2c(O)n(-c3ccccc3)n(-c3ccccc3)c2=O)cc1 169715200 MADAJKZUHURZFR-BUVRLJJBSA-N 434.477 2.732 30 1 IFEF N#Cc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1ccc(Br)cc1 1857584275 FJVLAYQCSAEMHG-UFFVCSGVSA-N 430.287 2.904 30 1 IFEF CCc1ccc(S(=O)(=O)OCCCc2cn(-c3ccc(C(=O)OC)cc3)nn2)cc1 1911581263 OBRAOJTXFKEFEW-UHFFFAOYSA-N 429.498 2.954 30 1 IFEF CC(C)CO/N=C1/C[C@H](O)[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N([C@@H](C)c3ccccc3)C(=O)[C@@H]12 8606213 FKTMMRPUBKKEBV-NUUUCBFWSA-N 428.529 2.529 30 1 IFEF N#Cc1ccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)C5CCCC5)CC(=O)N4[C@H]3CO)cc2)cc1 95797792 KPVMOVGGDQJZPM-GIFXNVAJSA-N 429.520 2.913 30 1 IFEF C[S@](=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cc1 219313239 SDOAKBZNSFVUJC-UJCGYZJRSA-N 425.529 2.921 30 1 IFEF N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(NCc2cccnc2)CC1 221043049 QFUAQSPWWZGPDP-UHFFFAOYSA-N 448.506 2.996 30 1 IFEF CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@@]21C 255220564 IZCYHZAQYDURFA-DJTNJYEPSA-N 446.540 2.923 30 1 IFEF CC(=O)N1CCN(c2ncc(C(=O)N[C@H]3CCCC[C@@H]3C)c(-c3ccc(C#N)cc3)n2)CC1 82159987 ICFLHHWAOSXKST-JTSKRJEESA-N 446.555 2.992 30 1 IFEF CCOC(=O)c1nn2c(c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl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c2ccc3ccccc3n2)[C@H]1Cc1ccc([N+](=O)[O-])cc1 3821462 NXWURBSVABUFNT-PMACEKPBSA-N 436.493 2.511 30 1 IFEF C=CC/C=C\Cc1csc(C(C)(C)[C@H](O)C/C=C/[C@@](O)(CO)CCNC(=O)OC)n1 34642680 RLXUGGXKLZEBBM-MEPYAANASA-N 438.590 2.872 30 1 IFEF C=C1C(=O)O[C@@H]2C[C@@H](C)[C@H](OC)CC(=O)[C@](C)(OC(C)=O)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12 200351876 LUCNCJMEFWUKSZ-NFGSZCTDSA-N 436.501 2.688 30 1 IFEF COC1=C(OC)[C@]2(C(C)=CC1=O)c1scnc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 963134565 AXZTWRVVDSJENU-FKIZINRSSA-N 436.486 2.618 30 1 IFEF COc1ccc(/C=N/CCCNCCNCCC/N=C/c2ccc(OC)cc2O)c(O)c1 27442400 XEUDCPIHSXEGIC-XUIWWLCJSA-N 442.560 2.612 30 1 IFEF C=CCOC(=O)C1=C(C)N=C(SCC(=O)NC(=O)OCC)[C@H](C#N)[C@H]1c1cccnc1 36032931 LOXOPNPMPYEXEY-CRAIPNDOSA-N 442.497 2.726 30 1 IFEF O=C(N[C@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cc2cc(F)ccc2[nH]1 36185356 BOBJTKYEWIIZIB-IEBWSBKVSA-N 443.500 2.537 30 1 IFEF N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])s2)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] 103147708 UWJBADHVXHWKGP-UHFFFAOYSA-N 426.197 2.507 30 1 IFEF COc1cc(C#N)cnc1C(=O)Nc1cc(C)c(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1 226060892 XUJMAOPOLASZII-UPBLURMWSA-N 445.401 2.856 30 1 IFEF CC(C)(O)C(=O)c1ccc(-c2ccc(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)cc2)cc1 473214332 BARRZEJAJSIBKB-QFIPXVFZSA-N 433.526 2.549 30 1 IFEF COc1ccc(C(=O)C[n+]2ccn(CC(=O)N3CC[C@]4(C)c5ccccc5N(C)[C@H]34)c2)cc1 653803793 YZUSEHWHORWICU-CLJLJLNGSA-N 445.543 2.633 30 1 IFEF C#CCNC(=O)C[C@@H]1C[C@H](C(C)C)[C@H](CNS(=O)(=O)c2cccc(C#N)c2)C=C1C 2356318551 AQJOGJRZNOVBIF-JAXLGGSGSA-N 427.570 2.831 30 1 IFEF Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2cccc3ccccc23)c1 27316323 JYTQOPBDCWNEBZ-YSURURNPSA-N 426.498 2.944 30 1 IFEF CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95701705 GKPCBONWEAGXCD-YYDVJCTNSA-N 448.629 2.949 30 1 IFEF CC(C)(C)OC(=O)NC[C@H]1CCCN(C(=O)[C@@H]2CCC(=O)N2Cc2cccc(C#N)c2)C1 169341618 ZDRWXRXUJRDWTB-UXHICEINSA-N 440.544 2.813 30 1 IFEF N#Cc1nc2nc(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)[nH]c2nc1C#N 587140632 FCOLTTRYNMFLMV-UHFFFAOYSA-N 437.391 2.842 30 1 IFEF C[C@@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4ccc(C#N)cc4)CC3)cc2)CCN1 34849833 AYNJWTFRFLRQPL-HXUWFJFHSA-N 431.584 2.998 30 1 IFEF O=C(c1cccnc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2C1 95871341 LGHGVWYOLQGVPK-KYPHJKQUSA-N 443.547 2.825 30 1 IFEF C[C@@](CCc1ccc(-c2ccc(OCCCCO)cc2)cc1)(C(=O)NO)S(C)(=O)=O 145256236 OSCYRTIAIOMESO-JOCHJYFZSA-N 435.542 2.746 30 1 IFEF CCO[P@](=O)(c1ccc(OC)cc1)N1C[C@@H]2Nc3ccccc3[C@H]2C[C@@H]1C(=O)NO 299805909 AVBJISHPTVGUMF-DNSNKQJNSA-N 431.429 2.708 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(N2CCC[C@@H](C(=O)O)C2)nc1 587887332 KLMYFUMUOGZRCB-MRXNPFEDSA-N 447.322 2.795 30 1 IFEF C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)cc1C(F)(F)F 1857598410 ZTBWPRWRZNWEKR-KRWDZBQOSA-N 430.379 2.880 30 1 IFEF NC(=O)c1cccc2c1O/C(=C\c1ccc(CN3CCN(c4ncccn4)CC3)cc1)C2=O 1857606929 BVPPYCMTRZYFQG-QNGOZBTKSA-N 441.491 2.514 30 1 IFEF C(=N/NC1=NCCN1)\c1c2ccccc2c(/C=N/NC2=NCCN2)c2c1ccc1ccccc12 27560354 KHCVIJDDXWHJBR-IHXWQEJPSA-N 448.534 2.912 30 1 IFEF C#CCN1C(=O)[C@H](C(=O)OCC)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cccnc21 587519278 XQRMMHRSQOPNQD-QFQXNSOFSA-N 444.487 2.980 30 1 IFEF CCOC(=O)CNC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885104 WAHNTWPATLOEIW-UHFFFAOYSA-N 447.318 2.997 30 1 IFEF C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1 13863175 UUFRWVLIBJGMOX-AWEZNQCLSA-N 429.454 2.833 30 1 IFEF CCCN(C)C[C@H]1Oc2cc(C#CC3CC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95726789 INIYRNGEMVXPGF-KGVIQGDOSA-N 434.602 2.559 30 1 IFEF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(C#N)cc3[nH]2)C(C)C)cc1 586933386 QSEWRZJHMIQGOU-FQEVSTJZSA-N 425.514 2.746 30 1 IFEF N#CCSc1nc2cc(C(=O)N3CCOCC3)ccc2c(=O)n1CCc1ccccc1 9775376 HPLOZGKHEZFBRH-UHFFFAOYSA-N 434.521 2.727 30 1 IFEF NC(=O)c1ccc(C(=O)N[C@@H](C(=O)NO)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)cc1 1857617630 TXNPYVWHSYMGNU-LJQANCHMSA-N 443.381 2.846 30 1 IFEF CO/N=C1/c2sccc2[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[C@@H]1O 5822597 JDHFUGJVMSDXFK-JEKHJMKFSA-N 445.541 2.766 30 1 IFEF O=C(O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCS)NC(=O)C12CC3CC(CC(C3)C1)C2 40764232 FAWUGRQEOTUPNU-FWKNQWPOSA-N 444.597 2.820 30 1 IFEF O=C1/C(=C/c2ccccc2[N+](=O)[O-])CN(P(=O)(O)O)C/C1=C\c1ccccc1[N+](=O)[O-] 64503705 GFJAUDPBLZMEKY-KAVGSWPWSA-N 445.324 2.947 30 1 IFEF C[C@@H](O)C#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(C(=O)Nc4ccccc4)C[C@@H]23)cc1 95877013 ONYAVZAYLWWDRV-LJYZBVLISA-N 433.552 2.876 30 1 IFEF Cc1ccc2c(c1)/C(=N\c1nc(NC3CC3)c3ncn([C@H]4C=C[C@@H](CO)C4)c3n1)C(=O)N2 35001325 RAMKGHDFTJTBCT-HIFRSBDPSA-N 429.484 2.891 30 1 IFEF C[C@]1(CC(=O)ON2C(=O)CCC2=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587345442 ZMPVQWIXTYXWCP-IFMALSPDSA-N 427.384 2.646 30 1 IFEF C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@]12CO[C@H](OC(=O)CCC)[C@@H]1C(C)(C)[C@@H](O)C[C@H]2OC3=O 2356670816 DGAPJQWHVOEYLN-XKOJOEPISA-N 432.513 2.546 30 1 IFEF COC(=O)CCC(=O)O[C@@]1(C)C(=O)C=C2C=C(C3CC3)N(Cc3ccco3)C=C2C1=O 13817164 XLCGEIBTTFMGSS-QHCPKHFHSA-N 425.437 2.606 30 3 IFEF O=C(NO)[C@H]1C[C@@H](OCc2ccccc2)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1 84687099 UBEZABQQAQIAHU-CXAGYDPISA-N 445.324 2.847 30 1 IFEF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@@H]1CN(C)C 95712798 CFTRXLOSJAAWIY-DNVFCKCGSA-N 448.629 2.949 30 1 IFEF CC(=O)C1=C(C)N(c2ccc(C)cc2)[C@@]2(O)C=CC(=O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@]132 102985939 TWUBEYLDOQKVQB-RCXJIHSJSA-N 442.471 2.682 30 1 IFEF Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccc([C@H](N)N=O)cc3[nH]2)cc1 586957591 CGZDGIXHCZFUMY-HXUWFJFHSA-N 448.501 2.534 30 1 IFEF C=C([C@H](CC=C(C)C)OC(=O)/C(C)=C\C)[C@@H]1[C@H](OC(C)=O)C(=O)[C@]2(C)O[C@H]2[C@@H]1OC(C)=O 257755179 ZCWNIRCWJUACBO-JOMUKIQBSA-N 448.512 2.997 30 1 IFEF endogenous,in-man C=C[C@@]1(C)CC(=O)[C@@]23O[C@@H](C)O[C@H]4CCC(C)(C)[C@H]([C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1)[C@]43C 299831271 YINBDZNJOGTXAA-HZYKTXFZSA-N 436.545 2.928 30 1 IFEF COc1ccc(C(=O)C[n+]2ccn(CC(=O)N3CC[C@]4(C)c5ccccc5N(C)[C@@H]34)c2)cc1 653803798 YZUSEHWHORWICU-IZZNHLLZSA-N 445.543 2.633 30 1 IFEF O=C(C1CCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCc4ccccc4)cc3)[C@H]2C1 95797666 GZGLUPGNNREEHK-MZKUHISZSA-N 428.532 2.578 30 1 IFEF Cc1cc(C#N)cnc1C(=O)Nc1cccc([C@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=N2)n1 167732575 HONUCNWSWWNZSP-RBUKOAKNSA-N 432.406 2.833 30 1 IFEF C=C(C)C(=O)O[C@@H]1C[C@H](C)[C@@]2(OC(C)=O)CC[C@@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2 238734518 QWSYWPJZCITSTK-UBQVZLFRSA-N 448.468 2.643 30 1 IFEF CO[C@@H]1[C@@H](C)C[C@@]2(Cc3ccc(C#N)cc3[C@]23NC(=N)N(CCC2COC2)C3=O)C[C@H]1C 473198130 XKBCAKDBQRZNQK-KWHCIPQXSA-N 436.556 2.780 30 1 IFEF COc1cc(O)c(C(=O)CC(C)C)c2c1[C@]1(O)C(O)=C(C(=O)C(C)C)C(=O)C[C@]1(OC)O2 1857592879 ZUHACDKSEGOKGH-GOTSBHOMSA-N 448.468 2.562 30 1 IFEF CC(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4ccccc4)C[C@H]23)cc1 95797806 CBPOMNGUZLMSSN-FKCDAAJZSA-N 430.548 2.824 30 1 IFEF C#C[C@H]1CC[C@@H](N2CC(NC(=O)CNc3nn(C)c4ccc(C(F)(F)F)cc34)C2)CC1 261155223 PSWNFJQWICYKCD-KDYLLFBJSA-N 433.478 2.996 30 1 IFEF Cn1cncc1CN1C[C@@H](N(Cc2ccccc2)S(C)(=O)=O)Cc2cc(C#N)ccc21 28353798 IVPSGCFSOHVCMQ-NRFANRHFSA-N 435.553 2.685 30 1 IFEF CN1CCN(CC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)C4=CC[C@@]32C)CC1 82229962 VSRMBVZHMPGDFI-FEPIEJAYSA-N 426.601 2.986 30 1 IFEF C#CCOC(=O)C[C@H]1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3cccc(NC)c3)cc21 95563174 GCWZYILDZRZRNG-HXUWFJFHSA-N 430.460 2.785 30 1 IFEF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@H]1CN(C)C 95664550 CFTRXLOSJAAWIY-YDHSSHFGSA-N 448.629 2.949 30 1 IFEF N#Cc1cn(-c2nc3ccc(S(N)(=O)=O)cc3s2)nc1-c1ccc([N+](=O)[O-])cc1 299823493 DTJCQDJRCNKOLN-UHFFFAOYSA-N 426.439 2.576 30 1 IFEF O=C(NO)c1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccco2)cc1 473111531 BLTODHQATNLAIT-IBGZPJMESA-N 432.436 2.860 30 1 IFEF O=CC(C=O)c1ccc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1[N+](=O)[O-] 587262021 MHWLDXWHPCESLN-UHFFFAOYSA-N 432.396 2.679 30 1 IFEF COC(=O)[C@](O)(C[C@@H]1C(=O)C(=C(O)[C@H]2[C@H]3CCCC[C@@H]3C=C[C@H]2C)C(=O)N1C)C(C)C 2356846489 OOKXMRDAXRRXJF-BXMQQNPNSA-N 433.545 2.787 30 1 IFEF O=C(c1cccnc1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2C1 95871342 LGHGVWYOLQGVPK-GNKBHMEESA-N 443.547 2.825 30 1 IFEF CN(C)C(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cs1 219292095 BMZNBIDFQPNVPA-DKXUYOFUSA-N 440.544 2.947 30 1 IFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(=O)C(C)C)C[C@@H]3O[C@]3(C)C[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12 2356396289 GOFRQGLUPQJGNY-SKYAMNBESA-N 448.512 2.639 30 1 IFEF CC(C)CO/N=C1/C[C@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N([C@@H](C)c4ccccc4)C(=O)[C@@H]3CC[C@@H]12 169313834 FKTMMRPUBKKEBV-IPJVEXAXSA-N 428.529 2.529 30 1 IFEF O=C(CCCCCC(=O)NCc1ccc2cc(I)ccc2n1)NO 473089349 KXQHREIQPUNVJP-UHFFFAOYSA-N 441.269 2.912 30 1 IFEF COc1ccc2c(c1)NC(=O)CN2c1nc(COCCCC(=O)NO)nc2ccccc12 1772617901 PNENIYJUEOLJNY-UHFFFAOYSA-N 437.456 2.531 30 1 IFEF NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3cccc(CCc4ccc(O)cc4)c32)cc1 13470439 CGNWASVANOQBPL-UHFFFAOYSA-N 436.493 2.593 30 1 IFEF N#Cc1c(NC(=O)c2cc(S(=O)(=O)NCCCO)ccc2Cl)sc2c1CCC2 13588557 GWEHAJJEDHZXED-UHFFFAOYSA-N 439.946 2.675 30 1 IFEF C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cc(Cl)ccc1Cl 13863168 PAFIFZIJXYXCKX-JTQLQIEISA-N 448.284 2.986 30 1 IFEF N#CCNC(=O)[C@@H](Cc1cccc(Br)c1)CS(=O)(=O)Cc1ccccc1 38399276 HJWFIOCNMMGSAA-KRWDZBQOSA-N 435.343 2.863 30 1 IFEF CC(=O)O[C@H]1C[C@@H](C)[C@](C)([C@@H]2C[C@H]3C=CO[C@H]3O2)[C@H]2C[C@@H]3C[C@]4(CO4)[C@]12[C@H](OC(C)=O)O3 42835522 CEUOLEQPGHORRY-NEMCMVHGSA-N 448.512 2.693 30 1 IFEF CC(CCN1CCCc2nc(C)c(C)cc21)=NO[C@H](C)c1cn([C@H]2COC[C@@H]2O)nn1 254016443 JLEQORXXZYRQSC-WTNAPCKOSA-N 428.537 2.519 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc([C@H]2CC(=O)NC(=O)N2)c1 587882373 WPPYUCYGUBIHOU-GOSISDBHSA-N 430.291 2.974 30 1 IFEF C[C@]1(c2cc3c(o2)C(=O)C(Br)=CC3=O)N[C@H](C(=O)O)Cc2cccc(F)c21 962909344 WVMMPZXNNSLWAV-HXPMCKFVSA-N 434.217 2.939 30 1 IFEF C=C(C)[C@@H]1CC[C@@]2(O)C(=O)O[C@@H](CC(C)=Cc3cc(C(=O)OC)c(o3)C1)[C@H]2OC(C)=O 2356594333 QLIZJLIWTZJOJS-NQUSWDTJSA-N 432.469 2.976 30 1 IFEF CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45CC4(CC[C@]5(C)[C@H]3CC[C@@]21C)OCCO4 2356745595 LSTFSOPGALLTSJ-KWFWFGIXSA-N 448.556 2.767 30 1 IFEF CC(=O)C1=C(O)C=C2Oc3c4c(cc(O)c3[C@]2(C)C1=O)O[C@@](C)(c1ccccc1)NC4=O 40935732 FYOYVLXMWPZKPL-RPWUZVMVSA-N 433.416 2.905 30 1 IFEF CC(C)C[C@H](NC(=O)c1cccc(-c2cccc(S(C)(=O)=O)c2)c1)C(=O)NCC#N 82065511 QSXRMWJCALXVGT-FQEVSTJZSA-N 427.526 2.541 30 1 IFEF COc1ccc(C#N)cc1[C@H]1CN(c2nc(-c3ccncc3F)c(F)c(=O)n2C)CCO1 113088645 BWWCUCVLIKZOSR-GOSISDBHSA-N 439.422 2.579 30 1 IFEF O=C1[C@@H]2[C@@H](CC[C@@H]3C(=NOCc4ccccc4)C[C@H](O)[C@H](O)[C@H]32)C(=O)N1C1CCCCC1 254019630 YUVOWQUXQQXCGB-MADFHFSNSA-N 440.540 2.645 30 1 IFEF C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@H]1[C@@H](O)C3 254120940 VABLHCSPDCPVNA-HJXAKHRASA-N 441.480 2.993 30 1 IFEF COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4ccc5c(c4)OCO5)c(=O)n32)cc1 716413 RFIVYKZVAUBHIB-VMOHIOPYSA-N 448.500 2.562 30 1 IFEF COc1ccc([C@H](C)[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1OC 13735727 QWQQFQAYTHDNGP-VHSSKADRSA-N 433.526 2.871 30 1 IFEF COC[C@H]1OC(=O)c2c(C)oc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O 29415393 ABRBALHEWWBJFJ-STKUUJIWSA-N 442.464 2.845 30 1 IFEF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2cc(-c3cccc(C#N)c3)ccc2S1(=O)=O 95709540 LWEPDIWGKODBDO-JLHGSKIFSA-N 443.569 2.555 30 1 IFEF C=C(C)C(=O)OCC1=C([C@H](C)CCCOC(C)=O)[C@H](OC(C)=O)[C@@H]2C(=C)C(=O)O[C@H]2C1 2356451896 VPJMROMQABPDGC-WTXAKBKRSA-N 434.485 2.815 30 1 IFEF CC(=O)O[C@]1(C)C(=O)C2=CN(CCO)C(C=CC(C)=C[C@@H](C)[C@@H](C)O)=CC2=C(Cl)C1=O 2356816742 DEJPZRICRUJCQX-GGOJBBCOSA-N 449.931 2.548 30 1 IFEF NC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3ccc(O)cc3)CC2)c(C(F)(F)F)c1 95556312 VJPXKQFVZCUMDB-UHFFFAOYSA-N 434.418 2.844 30 1 IFEF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)/C(=C/O)COC(=O)/C(=C\C)CO)[C@@H]12 238765174 DRQVPDMXTIJNFK-GJGBJXQZSA-N 446.496 2.996 30 1 IFEF CC(=O)O[C@@H]1C2=C(C(=O)[C@H](OC(C)=O)[C@]3(C[C@@H]3C)C2=O)[C@]2(C)CCCC(C)(C)[C@H]2[C@H]1O 504498824 LYZWFHSKOKHRBC-PIQPODACSA-N 432.513 2.532 30 1 IFEF biogenic CC1(C)[C@H]2C[C@@]34CCCCN3C[C@@]2(C[C@]12C(=O)N1C[C@]3(C)O[C@H]3Cc3cccc2c31)NC4=O 2356523079 FTFKTVQLSBXHIB-ZOQWDWMGSA-N 447.579 2.528 30 1 IFEF N#Cc1ccc(S(=O)(=O)N2CCC(O)(COc3ccc(C#N)c(F)c3)CC2)c(Cl)c1 169329149 ITHLJNNUSWDMJU-UHFFFAOYSA-N 449.891 2.817 30 1 IFEF C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@H]2C[C@H]1[C@@H](O)C3 254120946 VABLHCSPDCPVNA-UBKOIBSRSA-N 441.480 2.993 30 1 IFEF CC(C)(C)OC(=O)N1CC[C@]2(N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)[C@@H](C=O)C1 962776047 ZZVTVSRYTYQTFD-KKVAFCGZSA-N 426.435 2.984 30 1 IFEF O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3cc(F)ccc32)cc1 1857569751 PYYJNATZXUGPIJ-UHFFFAOYSA-N 433.439 2.712 30 1 IFEF O=C1[C@H]2CC[C@@H]3/C(=N\OCc4ccccc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C(=O)N1C1CCCCC1 8035962 YUVOWQUXQQXCGB-PCWOYHCVSA-N 440.540 2.645 30 1 IFEF C/C(=N\NC(=S)NCCCCNC(=S)N/N=C(\C)c1ccccn1)c1ccccc1 17252698 RRCVTTIFYFLLQR-ZZZAPRPPSA-N 441.630 2.938 30 1 IFEF C=CC[C@@]12C[C@H](OC)[C@H](OC(C)=O)[C@@](OC)([C@H](c3cc(OC)c4c(c3)OCO4)[C@H]1C)[C@H]2O 2356337761 BXYAGWZSLYCQHT-JMBWCSNSSA-N 448.512 2.816 30 1 IFEF CCCOc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C#N)cc2F)CC1 53298349 VDWDURZOVPSPTJ-UHFFFAOYSA-N 445.516 2.852 30 1 IFEF CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC[C@@H]1NC 95592620 TUESVUYYDWEZPG-BDKXHVGHSA-N 434.443 2.503 30 1 IFEF C[C@@H](O)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)c4cccc(F)c4)C[C@@H]23)cc1 95875167 IZBXPEVARCFFTA-XUVDGOIQSA-N 436.527 2.623 30 1 IFEF O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1 95797900 IPWWKFBVJHOYIO-ZDXQCDESSA-N 433.483 2.790 30 1 IFEF CCOC(=O)c1nn(C(=O)c2cn3c(C)c(Br)ccc3n2)c(OCC)c1C#N 587875752 IGLMNLMSNBIDHB-UHFFFAOYSA-N 446.261 2.737 30 1 IFEF Cn1c(SCCCN2C[C@@H]3CCN(c4ccccc4C#N)[C@H]3C2)nnc1-c1cnccn1 653725035 QYAPJFAWWAJNJA-RXVVDRJESA-N 446.584 2.837 30 1 IFEF N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@@H]2O)cc1F 1857631847 WXXLTRAHCCRGDR-HOTGVXAUSA-N 431.272 2.817 30 1 IFEF C#CCNC(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 5722207 BPAATIDHNVHVFU-NRFANRHFSA-N 437.496 2.737 30 1 IFEF O=C(O)CN1C(=O)[C@H](NC(=O)[C@@H](CS)Cc2ccccc2)CS[C@@H]1c1ccccc1 26284470 ZRXYQWSANXCOEH-JBYIUTFZSA-N 444.578 2.619 30 1 IFEF C=CC[N+]12CC[C@@]34c5cc(OC)c(OC)cc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54 27518027 AONOIOROLLXNKA-NZKWEKDOSA-N 435.544 2.811 30 1 IFEF N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)C(F)(F)F)C1)Cc1cc(F)ccc1F 28108841 VUTIVMAWRPGHLK-LLVKDONJSA-N 439.335 2.513 30 1 IFEF C/N=C(/SCc1ccccc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 45349417 URCGCLUKNULOKJ-FMQUCBEESA-N 434.543 2.820 30 1 IFEF C[C@@H](c1ccc2c(c1)CC[C@H]1[C@H]2CC(=O)[C@@]2(O)CC=CC(=O)[C@]12C)[C@@H]1C[C@@H]2O[C@@H]2C(=O)O1 45495304 DWWOKTXRCIXOEC-TVRHVLNBSA-N 436.504 2.758 30 1 IFEF C[C@@H](O)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)c4ccc(F)cc4)C[C@H]23)cc1 95873482 AVDDILSFBLOXQV-XPNIBREUSA-N 436.527 2.623 30 1 IFEF Cc1n(CC(=O)N2CC[C@]3(C)c4ccccc4N(C)[C@@H]23)cc[n+]1CC(=O)c1ccccc1 653781523 BNMJXHKHPKYGED-IZZNHLLZSA-N 429.544 2.933 30 1 IFEF CC(C)(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C=C/c1ccc(C(=O)NO)cc1 1857642402 PCOVUNDZRFUSKK-BGVYSJOJSA-N 448.523 2.942 30 1 IFEF C=C1[C@@H]2C[C@]3([C@@H]1OC(C)=O)[C@H]1C[C@H]4[C@@]5(C)CC[C@H](O)[C@@]4([C@H]1N(CC)C5)[C@@H]3C[C@@H]2OC(C)=O 169298483 LBTGOQKCUJMQQK-HELFIYJTSA-N 443.584 2.933 30 1 IFEF CC(C)(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O 1772626341 XXHNMBSJJKQQHK-QGZVFWFLSA-N 439.495 2.736 30 1 IFEF N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ccn(CC(=O)N=c3cc[nH][nH]3)c2=O)c1 1857568297 QUUZSYKVUVBMSG-UHFFFAOYSA-N 437.765 2.968 30 1 IFEF C#CCn1cc(C(=O)N[C@H](C(=O)NC2CCCC2)c2ccccc2)c(=O)c2cccnc21 43022498 FOOYBCKQXGXPOI-NRFANRHFSA-N 428.492 2.560 30 1 IFEF CO[C@]12Oc3cc(O)c(C)c([C@H](C)[C@H](C)O)c3C=C1C(=O)C(C)=C1[C@H](C)[C@H](C)O[C@@]12O 2356417752 LGUTZFLPGGSLQR-MPRRLWAPSA-N 430.497 2.946 30 1 IFEF C#CCOc1ccc(CCNC(=O)[C@H](OCC#C)c2ccc3c(c2)OCCO3)cc1OC 29126555 MITUZLZOJKYYCX-XMMPIXPASA-N 435.476 2.528 30 1 IFEF Cc1cc(NC(=O)c2ncc(C#N)cc2F)cc([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1F 226069302 ZTOCLLOTNFZANZ-CJAGKMTESA-N 433.365 2.986 30 1 IFEF C[C@@H]1Cc2c(c(O)cc3c2[C@H](O)[C@H]2[C@@](C)(O3)[C@@H](O)C[C@H]3C(C)(C)C(=O)C=C[C@@]23C)C(=O)O1 2356808547 YXQWJUBIVWMQKE-JGDGILOGSA-N 442.508 2.847 30 1 IFEF COc1ccc(/N=C2\S[C@@H](C(=O)N3CCN(c4ccccc4)CC3)CC(=O)N2C)cc1 13136180 MUHYZURFWFINJM-LRVSTDGRSA-N 438.553 2.995 30 1 IFEF COc1ccc(CSC[C@H]2C(=O)N[C@@H](CS)C(=O)N2Cc2ccc(OC)cc2)cc1 13556878 LXWURXRPEDVFGY-PMACEKPBSA-N 446.594 2.763 30 1 IFEF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@@H]1CN(C)Cc1ccccn1 95725891 KGZAQRCUJDLPFK-AXHZCLLHSA-N 448.567 2.590 30 1 IFEF O=C(CCCCC(=O)NCc1cc(C(=O)NCc2ccccc2)c2ccccc2n1)NO 473089374 LJDLONNYRMQTCZ-UHFFFAOYSA-N 434.496 2.847 30 1 IFEF N#Cc1cc2nc(CNC(=O)CNC(=O)OCc3ccccc3)[nH]c2cc1C(F)(F)F 587226923 FZQAWZCLXWOSKG-UHFFFAOYSA-N 431.374 2.996 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Br)n[nH]c1C(=O)O 587890525 LAFIDZAQQFISLC-UHFFFAOYSA-N 431.073 2.888 30 1 IFEF NS(=O)(=O)c1cc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587892867 FVKKOVAYHXFIBJ-UHFFFAOYSA-N 433.263 2.629 30 1 IFEF NC(=O)c1ccc(C(=O)N[C@H](C(=O)NO)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)cc1 1857617629 TXNPYVWHSYMGNU-IBGZPJMESA-N 443.381 2.846 30 1 IFEF C=C1C(=O)O[C@@H]2[C@@H]1C[C@@H]1O[C@]1(COC(C)=O)CCC=C(C)[C@@H](O)CC=C(C)[C@H]2OC(C)=O 2356641616 VSTYNZDFMUKSDB-SSFSMJKOSA-N 448.512 2.544 30 1 IFEF C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@]12CO[C@H](OC(=O)CCC)[C@@H]1C(C)(C)[C@H](O)C[C@@H]2OC3=O 2356670815 DGAPJQWHVOEYLN-SGDPFFTNSA-N 432.513 2.546 30 1 IFEF CC(C)(O)CN[C@H]1CC[C@@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1 222979354 SOGRAAUEXPKFCG-RPVQJOFSSA-N 430.940 2.973 30 1 IFEF COCCN1C(=O)C(=O)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587884499 MVUQCXYJAZUBTP-UHFFFAOYSA-N 445.302 2.880 30 1 IFEF CCS(=O)(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1 95875252 GTXMDGHBTNSPFJ-SMIHKQSGSA-N 439.581 2.799 30 1 IFEF Cc1ccccc1[C@H]1CC[C@H](C(=O)O)N1C(=O)CNC(=O)[C@@H](S)Cc1ccccc1 13756722 WRLCVWPYCWOFQU-AQNXPRMDSA-N 426.538 2.769 30 1 IFEF COc1ccc(Cc2nc(/N=C3\NC(=O)N(C)C3=O)[nH]c2Cc2ccc(OC)cc2)cc1 14611943 CXGRXOLKKUWCFJ-UHFFFAOYSA-N 433.468 2.820 30 1 IFEF biogenic CCC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95715968 WGTDVTZBAFFSMW-PWHSHALESA-N 449.551 2.570 30 1 IFEF CC(=O)C1=C(C)N(c2ccc(C)cc2)[C@]2(O)C=CC(=O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@]132 102985943 TWUBEYLDOQKVQB-RZFJZAQRSA-N 442.471 2.682 30 1 IFEF CN1CCN(C[C@H](O)CN2C(=O)/C(=C\c3ccccc3)S/C2=N\c2ccccc2)CC1 169307372 YOZIEWRBIZKUGZ-QZRKBKQSSA-N 436.581 2.899 30 1 IFEF Cc1cc(C(=O)N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccccc4)n3)CC2)no1 221005961 XWMOTELYLVBMCR-UHFFFAOYSA-N 433.472 2.567 30 1 IFEF O=c1c(/C(O)=N/C[C@@H]2CCCO2)c[nH]c2ccc(S(=O)(=O)Nc3ccccc3F)cc12 34860464 GKZZQDWBAONGST-ZDUSSCGKSA-N 445.472 2.952 30 1 IFEF OC[C@H]1[C@H](c2ccc(C#CC3(O)CCCC3)cc2)[C@@H]2CN(Cc3cncnc3)CCCCN12 95877320 XBLMBZLFERXHHT-KKUQBAQOSA-N 446.595 2.558 30 1 IFEF CCOC(=O)[C@H](C#N)[C@]1(C(=O)OCC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587732320 LBZHMBNPFYOUHL-RSNWOKGLSA-N 427.270 2.584 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)N2CCOCC2)nc1 587887232 GNGSCIYDRATNGO-UHFFFAOYSA-N 432.307 2.571 30 1 IFEF C[C@H](Nc1nc(N)nc(C(F)F)c1C#N)c1nc2ccc(F)cc2c(=O)n1-c1cc[nH]n1 1772594378 YJNABEPRKICIQG-QMMMGPOBSA-N 441.377 2.602 30 1 IFEF CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)C1CCC1)O2 95701224 VTVGPLBFHLLMOS-NPPFBWRTSA-N 441.572 2.712 30 1 IFEF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@H]1CN(C)Cc1ccccn1 95725892 KGZAQRCUJDLPFK-IECBHUPTSA-N 448.567 2.590 30 1 IFEF C/C(=N\OCC(=O)Nc1c(F)cccc1F)C1=C(O)c2ccccc2S(=O)(=O)N1C 103265495 CEQNVJSQQMFPDB-FOKLQQMPSA-N 437.424 2.857 30 1 IFEF COc1ccc(CN2C(=O)c3ccccc3[C@@H](C=NNc3nc(C)cc(O)n3)C2=O)cc1 1857609542 IHZSGMDGRHDUSF-LJQANCHMSA-N 431.452 2.863 30 1 IFEF CO[C@@]12Oc3cc(O)c(C)c([C@H](C)[C@@H](C)O)c3C=C1C(=O)C(C)=C1[C@H](C)[C@@H](C)O[C@]12O 72179606 LGUTZFLPGGSLQR-QITNJACESA-N 430.497 2.946 30 1 IFEF O=C(c1ccncc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2C1 95664930 ZDXFPYIYOSJHPH-GSLIJJQTSA-N 443.547 2.825 30 1 IFEF C[C@H](O)C#Cc1ccc([C@@H]2[C@H]3CN(C(=O)Nc4ccccc4)CCCCN3[C@H]2CO)cc1 95877014 ONYAVZAYLWWDRV-ZZQRAECTSA-N 433.552 2.876 30 1 IFEF CO[C@@H]1[C@@H](C)C[C@@]2(Cc3ccc(C#N)cc3[C@@]23NC(=N)N(C[C@@H]2CCCO2)C3=O)C[C@H]1C 473198056 RRWJBJFMOGIAEN-BEMKZHHMSA-N 436.556 2.923 30 1 IFEF C=CC(C)(C)[C@]12C[C@@]3(OC)C(=O)NC(=Cc4c[nH]cn4)C(=O)N3[C@@]1(C)Nc1ccccc12 2356786381 APFORWQLUJNXEN-WXFUMESZSA-N 433.512 2.747 30 1 IFEF CCC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95715966 WGTDVTZBAFFSMW-SFYKDHMMSA-N 449.551 2.570 30 1 IFEF O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1 95797897 IPWWKFBVJHOYIO-WMTXJRDZSA-N 433.483 2.790 30 1 IFEF C[C@@]1(c2ccc(F)cc2)CC(=O)N(CCCCN2CCN(c3ncccc3C#N)CC2)C1=O 29249250 NSYFXMURKJWXBZ-VWLOTQADSA-N 449.530 2.711 30 1 IFEF O=C1[C@H]2[C@@H]3[C@H](CC[C@H]2C(=O)N1C1CCCCC1)/C(=N\OCc1ccccc1)C[C@@H](O)[C@H]3O 34148795 YUVOWQUXQQXCGB-ICNLPFJZSA-N 440.540 2.645 30 1 IFEF C[C@H](O)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)c4ccc(F)cc4)C[C@H]23)cc1 95873472 AVDDILSFBLOXQV-CMRTURKBSA-N 436.527 2.623 30 1 IFEF COc1ccc(C#Cc2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2cnccn2)[C@@H](CO)N3)cc1 95878177 GYYBLLBFJJOFEA-AMDXRBSFSA-N 440.503 2.875 30 1 IFEF CN1C(=O)Cc2ccc(-c3csc(C[C@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c3F)cc21 169708969 XFADBMAHLDAHBC-YNZWCRRESA-N 438.528 2.764 30 1 IFEF COC(=O)[C@H](Cc1ccccc1)NC(=O)CSC1=C(OC)C(=O)c2ccccc2C1=O 299835430 FADWSSHNTPQXLC-KRWDZBQOSA-N 439.489 2.557 30 1 IFEF CNCCOC(=O)C=C1CC[C@@H]2[C@H]([C@H](O)C[C@@H]3[C@](C)(C=O)[C@H](OC(C)=O)CC[C@]32C)[C@H]1C 2356654957 QYQUUOBOLMCJEA-XJFZBEEVSA-N 449.588 2.656 30 1 IFEF C=C(C)C(=O)O[C@@H]1C2=C(C)[C@H](OC(=O)C(C)=CC)C[C@H](O)[C@]2(C)C[C@H]2OC(=O)C(=C)[C@@H]12 2356742796 BPBVUZPFTITSCM-SELMSMNYSA-N 430.497 2.941 30 1 IFEF O=C(NCCCc1ccccc1)[C@H](CC#Cc1ccc(F)cc1F)NCP(=O)(O)O 13779387 CUXSRYOPSIUUQD-FQEVSTJZSA-N 436.395 2.549 30 1 IFEF COC(=O)CCC(=O)Nc1cc(OC)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl 14956065 CWEBUAQYDWVSRV-UHFFFAOYSA-N 432.824 2.546 30 1 IFEF CN1CCN(C(=O)c2cc(Nc3ncc4cc(C#N)n(C5CCCC5)c4n3)cn2C)CC1 84655102 QJOLFMLQXIPTTF-UHFFFAOYSA-N 432.532 2.888 30 1 IFEF CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)NO 13680277 VHCRBJFCQRNNFG-INIZCTEOSA-N 427.320 2.924 30 1 IFEF CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC[C@]1(C)N 71281852 JTESHERAFWBVPK-XAOCGEIJSA-N 434.443 2.633 30 1 IFEF CC(C)NC(=O)C1=C(c2ccccc2)c2ccc(OCCN3CCOCC3)cc2C1=[N+](C)[O-] 169720138 PABDRXDANVHXTC-UHFFFAOYSA-N 449.551 2.667 30 1 IFEF N#C[C@H](Cc1ccc(N2CCN(c3ccccc3)CC2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 226121173 FPIYYDMSEAXZFH-PDFGSZSQSA-N 447.558 2.844 30 1 IFEF CCO[C@@]12C[C@H]3[C@@H](CC[C@H]4C(C(=O)OC)(C(=O)OC)CCC[C@]34C=O)[C@@H](C)C1=CC(=O)O2 473153041 XOBQCHDBHSHTED-GWNDCGRISA-N 448.512 2.586 30 1 IFEF C=CCNC(=O)N[C@@H]1C[C@@H]2C(=O)Nc3ccc(C=Cc4ccc(OC)cc4)cc3C(=O)N2C1 2356312031 RIVZMHALMLBOGB-XMSQKQJNSA-N 446.507 2.886 30 1 IFEF C=CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)N3CCCCC3)[C@H](O)CC[C@@H]2[C@@]1(C)CO 2356602711 JKWYHQOXFOMRRD-WLZGJCBXSA-N 436.593 2.856 30 1 IFEF CC(C)(C)c1ccc(C(=O)N2CC[C@@]2(C)C(=O)NS(=O)(=O)c2ccc(C#N)cc2)cc1 61902750 RAXRCQUUJRHTDE-QHCPKHFHSA-N 439.537 2.965 30 3 IFEF COC(=O)[C@@H]1C(/C=N/N)=Cc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3 26498249 SQGHXDGWYGSVJC-XVFZDLDZSA-N 440.452 2.704 30 1 IFEF Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cc(F)cc(F)c1)C1=C(C[C@H](c3ccco3)CC1=O)N2 43015184 NCKMJQCOKVJNKJ-VOJFVSQTSA-N 439.418 2.913 30 1 IFEF CS(=O)(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cc1 219319222 KKCIOVAGWAIFAX-WEMPKCCASA-N 441.528 2.588 30 1 IFEF Cn1nccc1Cc1c(C(N)=O)nc2n1C1CC(C1)c1cc(F)c(C#CC(C)(C)O)cc1-2 219539563 XMNIZXJCBRLBAZ-UHFFFAOYSA-N 433.487 2.667 30 1 IFEF O=C(NCC1(C(=O)NO)CCOCC1)c1ccc(OCc2ccnc3ccccc23)cc1 36351988 GVQWIKRRQMZNKU-UHFFFAOYSA-N 435.480 2.846 30 1 IFEF N#Cc1ccc(S(=O)(=O)N(Cc2ccc(-c3nnn[nH]3)cc2)Cc2ccccn2)cc1 49037438 MDPYEUFAVOXCJE-UHFFFAOYSA-N 431.481 2.524 30 1 IFEF C=C([C@@H](CC=C(C)C)OC(=O)/C(C)=C\C)[C@@H]1[C@H](OC(C)=O)[C@H]2O[C@@]2(C)C(=O)[C@@H]1OC(C)=O 85723150 ZCWNIRCWJUACBO-AIDDOMLYSA-N 448.512 2.997 30 1 IFEF in-man C=C1[C@@H]2C[C@]3([C@@H]1OC(C)=O)[C@H]1C[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@]4([C@H]1N(CC)C5)[C@@H]3C[C@@H]2OC(C)=O 102255895 LBTGOQKCUJMQQK-XWOIKOJDSA-N 443.584 2.933 30 1 IFEF Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cccc([N+](=O)[O-])c3[nH]2)cc1 586960447 WXRSSZDUVXOTAQ-UHFFFAOYSA-N 435.458 2.718 30 1 IFEF COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(N3CCc4nc[nH]c4C3)C[C@@H]1C)C2=O 2356509496 RFUINDZTIAMICY-KPWVOAKYSA-N 443.887 2.945 30 1 IFEF C[C@@H](NC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1)C(=O)O 587897488 GGSIWKOPJKKKEZ-LLVKDONJSA-N 439.320 2.968 30 1 IFEF Cc1n(CC(=O)N2CC[C@]3(C)c4ccccc4N(C)[C@H]23)cc[n+]1CC(=O)c1ccccc1 653781521 BNMJXHKHPKYGED-CLJLJLNGSA-N 429.544 2.933 30 1 IFEF N#Cc1cccc(-c2nc3cnc(N4CCOCC4)nc3n(Cc3ccc(F)cc3)c2=O)c1 4239125 UYENOQDDVLSGMN-UHFFFAOYSA-N 442.454 2.749 30 1 IFEF C(=N/NC1=NCCN1)\c1c2ccccc2c(/C=N/NC2=NCCN2)c2cc3ccccc3cc12 27560372 CABYWGVRDFSYOP-IHXWQEJPSA-N 448.534 2.912 30 1 IFEF CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1c1cccc(S(N)(=O)=O)c1 35970402 TYWODBAOGMISNZ-UHFFFAOYSA-N 434.930 2.776 30 1 IFEF C=C[C@](C)(O)C[C@H](O)[C@]1(C)C2=C([C@H](OC(C)=O)C[C@@H]1C)[C@@](C)(COC(C)=O)C(=O)CC2 36472088 QIFOGQJGAIFKAU-NZDAKWCRSA-N 436.545 2.881 30 1 IFEF biogenic CC1=C(OCCN2C(=O)C(=O)c3cc(I)ccc32)[C@@H](C)SC1=O 71316387 WLUNCPYTQYHPJY-SECBINFHSA-N 443.262 2.773 30 1 IFEF CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CC1CC1)O2 95700130 YPQAGKNPQGULSC-NPPFBWRTSA-N 441.572 2.568 30 1 IFEF COC(=O)C/C=C/[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1cccc(C#N)c1)[C@@H]23 299864539 MKRLFXGCVSDGCY-FQAZLGAQSA-N 443.569 2.541 30 1 IFEF CCOC(=O)c1nn2cccnc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587888042 BPNIRJMNXDJNAL-UHFFFAOYSA-N 431.279 2.923 30 1 IFEF COc1cccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)c1 103990306 NECWYXDPKPNIJK-HQMFNGAOSA-N 428.510 2.511 30 3 IFEF COc1c(N2CC[C@@H](CNCCC#N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 28703381 JHBJMMAMOTVAFV-ZDUSSCGKSA-N 428.464 2.512 30 1 IFEF O=C(CC1CC1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#Cc3cccc(F)c3)cc1)[C@@H]2CO 95796870 KVYFFHXHDYUNDP-UMFSSWHCSA-N 432.495 2.523 30 1 IFEF COc1ccccc1NC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1 95866242 PMXRCYBEGYOBAS-SGIRGMQISA-N 445.519 2.660 30 1 IFEF CCCN(C)C[C@H]1Oc2cc(C#CC(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95871828 CXYJEUBPAMYUHN-NNMXDRDESA-N 436.618 2.805 30 1 IFEF N#Cc1cc(-c2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)ccc1NCCN 230561696 LNZQCGXPDZCWBU-UHFFFAOYSA-N 429.528 2.962 30 1 IFEF N#Cc1csc(-c2nnc(Nc3ccc(C(=O)NCCCN4CCOCC4)cc3)o2)c1 1857619876 WSDBVGWEKJVZGJ-UHFFFAOYSA-N 438.513 2.865 30 1 IFEF Cc1cnc(NC(=O)[C@@H]2CC3(CC3)CN2C(=O)[C@@H](CC(=O)NO)CC2CCCC2)s1 1911573089 VLIMEPJTWYSGNA-CVEARBPZSA-N 434.562 2.863 30 1 IFEF C=C(C)[C@@H](CC=C(CC(C)=O)C(=O)OC)C[C@]1(OC)OC(=CC(C)=O)C=C1C(=O)OC 2356476218 DLDHIXFQQWPAHV-MBSDFSHPSA-N 434.485 2.983 30 1 IFEF O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCNCC1 72110107 DZCGIZPIPKWUIX-UHFFFAOYSA-N 444.431 2.899 30 1 IFEF CC(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4ccccc4)C[C@@H]23)cc1 95797910 CBPOMNGUZLMSSN-CLCZQPDDSA-N 430.548 2.824 30 1 IFEF COC(=O)[C@H](Cc1ccccc1)NC(=O)CSC1=CC(=O)c2cccc(OC)c2C1=O 299837820 LDKDIBGLTNRCMJ-INIZCTEOSA-N 439.489 2.592 30 1 IFEF CC(C)C[C@@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1 26669384 RZIOSGXPNNBJBD-SFTDATJTSA-N 425.529 2.588 30 1 IFEF CC1(C)Cc2c(C#N)c(S(=O)(=O)CCc3ccccc3)nc(N3CCOCC3)c2CO1 219503594 UZBOFQUEAUUMCW-UHFFFAOYSA-N 441.553 2.658 30 1 IFEF COc1cccc2nc([C@@H]3CCCN3c3ncnc(N)c3C#N)n(-c3ccccc3)c(=O)c12 221060911 HOEZUNAENQTVCL-SFHVURJKSA-N 439.479 2.980 30 1 IFEF CC1(N[C@H]2CC[C@H](n3cc(C(N)=O)c(Nc4ccc(Cl)cc4)n3)[C@@H](C#N)C2)COC1 221858534 PHGFWOHCBLUFKA-SKDZVZGDSA-N 428.924 2.991 30 1 IFEF CC1(C)CC[C@H](O)[C@]2(C)[C@H]1[C@H]1C[C@@](C)(C#CCCC(=O)O1)[C@]2(O)CCC1=CC(=O)OC1 2356371208 XEHOIKIJMIGFJG-TUXDWIECSA-N 430.541 2.903 30 1 IFEF CC=CC=CC=CC1=CC2=C(Cl)C(=O)[C@](C)(OC(=O)C[C@@H](O)C[C@H](C)O)C(=O)C2=CN1 2356710666 NCHVDWWMGYMNEG-LZDHAAFVSA-N 447.915 2.514 30 1 IFEF O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2c3c(nc4ccccc24)CCC3)cc1 28821971 PXOOBCXHHRLMFT-XUZZJYLKSA-N 445.519 2.955 30 1 IFEF C=C1C(=O)O[C@@H]2[C@@H]3O[C@@]3(C)[C@H](OC(C)=O)C/C=C(\C)C(=O)C/C=C(\C)C[C@@H](OC(C)=O)[C@@H]12 100089583 JNBMVQUUSKZDNU-FIBYYQDESA-N 446.496 2.751 30 1 IFEF in-vitro CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C 299872499 FBHSPRKOSMHSIF-NJSTZEILSA-N 441.524 2.563 30 1 IFEF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CCC(=CC(=O)N(C)CCO)[C@H](C)C3=C(O)C(=O)[C@@H]12 2356741562 ZICKZZPBMOQRDF-HPAFAMMCSA-N 433.545 2.790 30 1 IFEF O=C1C(Br)=CC(=CNNC(=S)NCc2ccco2)C=C1Br 13122718 FLLCSAZZVBNBRQ-UHFFFAOYSA-N 433.125 2.773 30 3 IFEF O=C1/C(=N\NC(=S)NCc2ccccc2)c2cc(F)ccc2N1CN1CCCCC1 28651502 NCCOGODLKCSMGD-QQTULTPQSA-N 425.533 2.984 30 1 IFEF O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1 95871371 YORUPHVPWNKMQH-WMTXJRDZSA-N 433.483 2.790 30 1 IFEF CCCC#Cc1ccc2c(c1)O[C@H](CN(C)CC1CC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O 95701703 GKPCBONWEAGXCD-DNVFCKCGSA-N 448.629 2.949 30 1 IFEF CCCC#Cc1ccc2c(c1)O[C@H](CN(C)CCC)[C@H](C)CN([C@H](C)CO)S2(=O)=O 95708955 QHWLIZCWAQDHMN-WOIUINJBSA-N 436.618 2.949 30 1 IFEF CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NCCC)O2 95714357 LHVDESQXMJCOMD-WAOWUJCRSA-N 444.576 2.505 30 1 IFEF C[C@H](O)C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)c4ccc(F)cc4)C[C@@H]23)cc1 95873473 AVDDILSFBLOXQV-TZAMREQXSA-N 436.527 2.623 30 1 IFEF CN1CCN(C[C@@H](O)CN2C(=O)/C(=C\c3ccccc3)S/C2=N\c2ccccc2)CC1 169307371 YOZIEWRBIZKUGZ-KKYBGSMBSA-N 436.581 2.899 30 1 IFEF O=C(O)C[C@@H]1S/C(=N\N=C/c2cn(-c3ccccc3)nc2-c2ccc(O)cc2)NC1=O 169350767 VJHPBQXSRAIMIK-SXOHWRJOSA-N 435.465 2.641 30 1 IFEF C/C(N[C@H](CO)C(C)C)=C1/C(=O)CC(C)(C)C[C@]12NCCc1ccc(C(=O)N(C)C)cc12 962929779 XLJJTCAUXNKLGT-QXOOTOSBSA-N 441.616 2.999 30 1 IFEF C=C(C)C(=O)O[C@@H]1[C@@H]2C(=C)C(=O)O[C@@H]2[C@H](OC(=O)C(C)=CC)[C@H](C)[C@H]2C=CC(=O)[C@@]12C 2356661416 ADYQFXXSOZNASE-ZZDKEDNASA-N 428.481 2.861 30 1 IFEF CO[C@](C(=O)O[C@H]1C[C@@](C)(O)C(=O)C=C1C=CC(C)(C)O)(c1ccccc1)C(F)(F)F 2356674184 YORFJEVPXISZOW-DQLDELGASA-N 442.430 2.980 30 1 IFEF CNC(=S)SCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356751349 VWQJHWHNEGHXMK-GHZMSKEGSA-N 449.638 2.803 30 1 IFEF CC#CCn1c(N2CCC[C@@H](N)C2)nc2ccn(Cc3ccc4ccccc4n3)c2c1=O 95604945 VEPDLGSWJNNAKC-LJQANCHMSA-N 426.524 2.745 30 1 IFEF COCC#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)NC4CCCC4)C[C@@H]23)cc1 95877265 LNDCJTLPGUEJLJ-HJOGWXRNSA-N 425.573 2.561 30 1 IFEF COc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1ccc(C(=O)NCC#N)cc1 49019047 PQAPIAXNANSJSC-UHFFFAOYSA-N 444.495 2.986 30 1 IFEF O=C1Nc2ccc(Br)cc2/C1=N/NC(=S)N1CCN(c2ccccc2)CC1 96908845 HTRBMZRHZWVBCL-UHFFFAOYSA-N 444.358 2.802 30 1 IFEF COc1ccc(CC#N)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21 221881334 QERFAAOKAXWXIH-UHFFFAOYSA-N 436.449 2.854 30 1 IFEF C#Cc1ccc(OCC(=O)N[C@H]2CC[C@H](NC(=O)COc3ccc(C#C)cc3)CC2)cc1 621476159 WXQWTQBOTJKTQR-HZCBDIJESA-N 430.504 2.651 30 1 IFEF C#CCn1cc(C(=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC)c2ccccc21 1857636472 MRKJLGBXNXBUSX-NRFANRHFSA-N 427.460 2.839 30 1 IFEF C=CCOC(=O)[C@H]1[C@H]2CC[C@H]3C[C@@]4(CCC=C[C@H](CC)O4)NC(=[N+]32)N[C@@]12CCC[C@@H](C)O2 27095059 VTZMTGDXTCDQGU-MUNABGDISA-O 444.596 2.955 30 1 IFEF N#C/N=C(\Nc1ccc2ccccc2c1)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O 43074335 PTTOJPLBWDWABA-NRFANRHFSA-N 432.528 2.682 30 1 IFEF C[C@](CCc1ccc(OCc2ccccc2-n2cccn2)cc1)(C(=O)NO)S(C)(=O)=O 169686575 OZLOLXPGNBEVKN-QFIPXVFZSA-N 443.525 2.693 30 1 IFEF C=C(C)[C@H](O)CC[C@]1(C)[C@H](O)C=C(CO)C(=O)C(=CC(C)=O)[C@@H]1C=COC(=O)C=C(C)C 2356437154 IPRGISIXZIYESP-OUMCCJGNSA-N 446.540 2.727 30 1 IFEF CSc1ncccc1C(=O)N1CC[C@H](NCc2cncn2Cc2ccc(C#N)cc2)C1 13863875 FPBHGUQIJSLDCS-IBGZPJMESA-N 432.553 2.924 30 1 IFEF CCN(CC)S(=O)(=O)/N=C(/NC)N1C[C@H](c2cccnc2)C(c2ccc(Cl)cc2)=N1 28525856 QLJQDESLRXMWQW-GOSISDBHSA-N 448.980 2.701 30 1 IFEF in-vivo Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cc(F)cc(F)c1F)C1=C(N2)c2ccccc2C1=O 43074248 PCOZCWLSFNRLHO-AWEZNQCLSA-N 425.366 2.666 30 1 IFEF COc1cc(O)c2c(c1C(=O)NCc1cccs1)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C 70667243 MBEDOHDWGMUVRN-JOCHJYFZSA-N 441.461 2.910 30 1 IFEF C=C1C[C@H](OC(C)=O)[C@@]23C(C(=O)OC)=CCC[C@@H]2[C@@]12C[C@H](c1ccoc1)O[C@H]2O[C@H]3O 2356332660 HTVMZRDDOHBSER-SFUZSPEPSA-N 430.453 2.790 30 1 IFEF C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(=CCO)COC(=O)C(C)=CC)CC(=C)[C@@H]1CC=C(C)[C@@H]12 2356415819 XZUPRNIANOZBMY-KNOXWWKRSA-N 442.508 2.966 30 1 IFEF C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(C#N)cc(F)cc12 28826955 BWYCZDBEUMMMLW-CQSZACIVSA-N 426.473 2.714 30 1 IFEF C[C@](N)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 95561943 OPJOTQHGJKBGGA-KRWDZBQOSA-N 429.395 2.846 30 1 IFEF C=CCN[C]1NC2=C(C[C@]3(C)CC[C@H]([C@H](C)C(=O)N4CCN(C)CC4)[C@H](O)[C@H]3[C@H]2C)S1 2356820255 ALHBJJBVRQKMNF-MJRGCGOKSA-N 447.669 2.600 30 1 IFEF COc1ccc(Oc2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)c(C#N)c1 49033442 HPOBIKVPYLJFHG-UHFFFAOYSA-N 437.435 2.708 30 1 IFEF CCC(=O)N(C)C[C@@H]1Oc2ncc(C#CCC(C)C)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95711814 VNHCXTAMNXCBMO-LQWHRVPQSA-N 429.561 2.568 30 1 IFEF C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@H]1C[C@H]3O 254047094 KCPPASJQWABQQM-FZLJVCCXSA-N 441.480 2.993 30 1 IFEF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)CCC#N)ncc3F)C2)cc1 261175814 UVCAHXLZOQOOFS-HNAYVOBHSA-N 426.496 2.820 30 1 IFEF C=C([C@H](CC=C(C)C)OC=C(C)C(C)=O)[C@@H]1[C@H](OC(C)=O)C(=O)[C@]2(C)O[C@H]2[C@@H]1OC(C)=O 2356350086 URBRCDNEUMJWBP-KXNGWZAWSA-N 448.512 2.997 30 1 IFEF C=C1[C@@]2(C)C[C@@]34C5=CC(=O)OC(C)(C)C5=CC[C@]3(C)[C@@]13C(=O)O[C@H](C)[C@]31O[C@@]4(C)O[C@]21O 2356719312 UMKYYFZKSYATGO-JGVQXIFOSA-N 440.492 2.687 30 1 IFEF NC(=O)c1ccc(N/C(=N\C(=O)c2ccccc2)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 27099750 RAJFNCCCJRLIBJ-UHFFFAOYSA-N 431.408 2.732 30 1 IFEF O=C1C(C2=N[C@H](C(=O)O)[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)=C(O)c2ccccc21 169302018 IKQRYDBQZGXJIW-CPUCHLNUSA-N 436.807 2.519 30 1 IFEF CS(=O)(=O)Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(N)c1 587895779 IXEAFXBXNDEIFA-UHFFFAOYSA-N 425.337 2.831 30 1 IFEF CS(=O)(=O)c1nc(-c2ccc(=O)n(Cc3cccc(C#N)c3)c2)cc(C(F)(F)F)n1 1772572204 RCZSVKJJLJDCQX-UHFFFAOYSA-N 434.399 2.648 30 1 IFEF NCCCOc1ccc(C/C(=N/O)C(=O)NCCc2ccccc2)cc1Br 28570244 XQESUXBQRAOEFL-MOHJPFBDSA-N 434.334 2.908 30 1 IFEF N#Cc1ccc(Oc2ncnc(N3CCC(Oc4ncc(F)c(N)n4)CC3)c2F)cc1 49036640 FSJHUUOWDQWGTB-UHFFFAOYSA-N 425.399 2.839 30 1 IFEF CCS(=O)(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccc(C#N)cc4)cc3)[C@@H]2C1 95875255 GTXMDGHBTNSPFJ-VXNXHJTFSA-N 439.581 2.799 30 1 IFEF CO/N=C(\N)c1cccc(COc2c(Br)cc(/C(N)=N/OC)cc2OC)c1 96910497 NHHCVWMUFRXPPM-UHFFFAOYSA-N 437.294 2.570 30 1 IFEF N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(Cc2ccc(O)cc2)CC1 222100141 ABUVOXROFVLDEY-UHFFFAOYSA-N 449.490 2.870 30 1 IFEF Cn1c(CO)nc(Br)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587889813 BRPGRVPQIWGLQG-UHFFFAOYSA-N 431.117 2.692 30 1 IFEF C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(=CCOC(C)=O)COC(C)=O)CC(=C)[C@H]1CC=C(C)[C@@H]12 2356592919 PNORYAPFGPETGD-LLVBAIKDSA-N 444.480 2.591 30 1 IFEF CCCCN1C2=N[C@H]3C=CC=CN3C(=O)C2=C[C@H](C(=O)OCC)/C1=N/C(=O)C(C)(C)C 95798583 PIPIESKASDHBFF-WQJFPSLYSA-N 426.517 2.829 30 1 IFEF O=C(C1CCCC1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@@H]2C1 95866988 NEISCXVYFLTMJD-GNKBHMEESA-N 446.522 2.913 30 1 IFEF CSC(=S)[C@H](C#N)C(=O)N1NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 195213805 HFQCUSJHMOGWQF-DYKAAJRGSA-N 447.541 2.740 30 1 IFEF CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3cccnc3)n2)CC1 222080620 DFVRGSWGJSYGMP-UHFFFAOYSA-N 425.493 2.760 30 1 IFEF COc1ccc(OC)c(N2C3=C(C(=O)CC(C)(C)C3)[C@]3(O)C(=O)c4ccccc4[C@]23O)c1 299862744 NUSQMGBHGHZNTH-LOSJGSFVSA-N 435.476 2.940 30 1 IFEF COC(=O)C[S@](=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587896221 IUFWSFWKWAQUGH-NDEPHWFRSA-N 438.332 2.984 30 1 IFEF C=CCCn1cc(-c2cc(C(=O)N3CCOCC3)c3c(c2)ncn3C)c2cc[nH]c2c1=O 1857556641 WZSQCCTZFYLIKW-UHFFFAOYSA-N 431.496 2.932 30 1 IFEF CC(=O)O[C@@H]1C[C@H]2[C@@H](OC(C)=O)C=C3C[C@@](C)(C=CC3=O)C(=O)[C@H](O)C(=C1C)C2(C)C 2356494561 HUMGGKRTITVYNP-TZZPJXPWSA-N 430.497 2.618 30 1 IFEF O=C(NO)[C@H]1[C@@H](OCc2ccccc2)CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1 84689859 CEAWBTVLSNHIPG-DLBZAZTESA-N 445.324 2.847 30 1 IFEF O=C(C1CCC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@@H]2C1 95797577 PNTOBEGYTHNSOZ-SONWIMMPSA-N 432.495 2.523 30 1 IFEF C=CCNC1=C(NS(=O)(=O)c2ccc(Br)cc2)C(=O)c2ccccc2C1=O 169340178 ULXQUOBKEGSMPQ-UHFFFAOYSA-N 447.310 2.794 30 1 IFEF C[C@]1(CC(=O)ON2C(=O)CCC2=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587345447 ZMPVQWIXTYXWCP-RBBKRZOGSA-N 427.384 2.646 30 1 IFEF C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)CSCC(=O)O 2356744705 BISACJKFFWCVNW-RDVBVLFPSA-N 436.570 2.607 30 1 IFEF O=C(Nc1ccccc1F)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO 95869520 YQVKXFCAOYWMFO-AOHZBQACSA-N 433.483 2.790 30 1 IFEF OCC#Cc1cn2c(-c3ccc(-c4cnc(C5CC5)[nH]4)cc3)cnc2c(NCCCO)n1 199089280 OAKUUSQUHCULEY-UHFFFAOYSA-N 428.496 2.802 30 1 IFEF COc1ccccc1N1CCN(CCCC(=O)Nc2ccn3ncc(/C=N\O)c3c2)CC1 1772612855 IBCJUIIXFRJMOE-UQQQWYQISA-N 436.516 2.692 30 1 IFEF N#CCN1CCC[C@H](n2c(=O)cnc3cnc4cc(F)c(-c5ccc(N)nc5)cc4c32)C1 1772656643 NEGLHFCISFAEPN-HNNXBMFYSA-N 429.459 2.888 30 1 IFEF C=CC(=O)N1CCC[C@@H](n2nc(C#CCOc3cccc(Cl)c3)c3c(N)ncnc32)C1 1857641540 SQTUAIPQKBTMIN-MRXNPFEDSA-N 436.903 2.842 30 1 IFEF CC(C)c1ccc(CC(=O)N2CC[C@]2(C)C(=O)NS(=O)(=O)c2cccc(C#N)c2)cc1 61907549 LSELAWLKQJNUSE-HSZRJFAPSA-N 439.537 2.720 30 3 IFEF N#CCNC(=O)[C@H](Cc1cc(Cl)c(O)c(Cl)c1)NC(=O)c1cc(F)cc(F)c1 82064429 SSRJVVZFSGSXEF-HNNXBMFYSA-N 428.222 2.958 30 1 IFEF CCO[C@@]12C[C@H]3[C@@H](CC[C@@H]4C(C(=O)OC)(C(=O)OC)CCC[C@]34C=O)[C@@H](C)C1=CC(=O)O2 473153042 XOBQCHDBHSHTED-NHKFCSTISA-N 448.512 2.586 30 1 IFEF C=C[C@@](C)(CCC=C(C)C)O[C@H]1O[C@H](COC(=O)[C@H](C)CC)[C@H](O)[C@@H](O)[C@@H]1OC(C)=O 2356678740 RKHVHPLYSACKRB-VNEMRUMMSA-N 442.549 2.662 30 1 IFEF CC1(C)C(=O)C=C[C@]2(C)[C@@H]3CC[C@@H]4[C@H](c5ccoc5)OC(=O)[C@@H]5O[C@@]54[C@]3(C)C(=O)C[C@@]12O 2356724942 DQFUUFPVTMSJTC-JUPNWFHBSA-N 440.492 2.923 30 1 IFEF C[C@@H]1O[C@H]1/C=C\C(=O)OC1=C(c2ccc(O)cc2)C(=O)C(O)=C(c2ccc(O)cc2)C1=O 238731327 HTMKGJVGPMKCNS-UMAATMKPSA-N 434.400 2.817 30 1 IFEF C[C@@H]1CC[C@@H]2N(C[C@@H]3[C@H]([C@H](O)C[C@@]4(O)[C@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5C[C@H]34)[C@@]2(C)O)C1 257776100 ZKKWMLFTHMABAU-QRHISULQSA-N 443.628 2.921 30 1 IFEF N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(Cc2cccc(O)c2)CC1 222089503 HCKWPDUQMDFWHY-UHFFFAOYSA-N 449.490 2.870 30 1 IFEF CCCCNS(=O)(=O)c1ccc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c2c1 587262719 ZTYYMDBAMKKJAB-UHFFFAOYSA-N 444.469 2.698 30 1 IFEF C=C1[C@H](OC)O[C@@H]2[C@@H]1C[C@@H](OC(C)=O)C1=C[C@@H](CC(C)=CC3=C[C@@]2(C)C(=O)O3)OC1=O 2356801765 QUEKAVYFBIDUDJ-SCYCWFPDSA-N 430.453 2.501 30 1 IFEF CC(=O)N1CCN(c2ccc(C#Cc3ncnc(N)c3-c3ccc(Cl)cc3)cn2)CC1 28646583 CMQJDWHPTQPLBL-UHFFFAOYSA-N 432.915 2.843 30 1 IFEF CNC[C@H]1Oc2cc(C#CC3CCCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95731308 PTEAFCJBUOPAHG-KGVIQGDOSA-N 434.602 2.606 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(CN2C(=O)COCC2=O)c1 587881966 HTCFZLQNGHUIQZ-UHFFFAOYSA-N 445.302 2.589 30 1 IFEF CC(=O)O[C@H]1C[C@H]2C(C)(C)C=C[C@@H](OC(C)=O)[C@]2(C)[C@H]2C[C@H]3OC(=O)C(C)=C3[C@H]3O[C@@]132 2356637641 ZHVJRNZAMURVAT-FITXNPMBSA-N 430.497 2.871 30 1 IFEF CCC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](C)[C@@]2(O)C(=O)CO)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F 2356744902 OUCYFHOXWKSTGO-XYCXANQISA-N 448.531 2.857 30 1 IFEF C=CC/C=C/Cc1csc(C(C)(C)[C@H](O)C/C=C\[C@@](O)(CO)CCNC(=O)OC)n1 14611717 RLXUGGXKLZEBBM-WXQFODSQSA-N 438.590 2.872 30 1 IFEF O=C(O)/C=C/c1ccc2c(c1)c(=O)c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccc(F)cc1 102890069 HPKRJZKNJPQFCU-QLKDSNHRSA-N 437.379 2.996 30 1 IFEF Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc4c(cc3[nH]2)OCO4)cc1 586959551 REXYTECRQGELIL-UHFFFAOYSA-N 434.470 2.539 30 1 IFEF COc1cccc(C#Cc2ccc3c(c2)CCn2c-3cc(OC[C@@H]3COCCO3)nc2=O)c1 653621405 YWHSDFFFRYBABR-QFIPXVFZSA-N 444.487 2.669 30 1 IFEF C[C@@](O)(C#Cc1ccc(N2CCNCC2)c(Nc2ncnc3[nH]ccc23)c1)c1nccs1 1911576663 XIDSRYRZTHPPJN-HSZRJFAPSA-N 445.552 2.827 30 1 IFEF C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23[C@H](O)[C@H](O)[C@@H]2C(C)=C[C@H](C)C[C@@H]4O[C@@H]1[C@@H]3[C@H]42 2356325066 MLMRFXVBCDFIAD-VKNQIBAZSA-N 449.591 2.874 30 1 IFEF C=CC(C)(C)c1[nH]c2ccc(C[C@H](O)C(C)(C)OC)cc2c1C=C1NC(=O)[C@H](C)NC1=O 2356790887 GDCFGMRVMYKKLJ-XOBRGWDASA-N 439.556 2.935 30 1 IFEF Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccn2)cnn1-c1ccccc1 104014235 TXIHOBZKPINHTP-HOGKFDNTSA-N 445.523 2.949 30 3 IFEF N#Cc1ccc(Cn2cncc2CN[C@@H]2CCN(C(=O)c3cccc(Cl)c3)C2=O)cc1 40420340 KYPUJSDJTKKTQO-OAQYLSRUSA-N 433.899 2.987 30 1 IFEF C/C(N[C@H](CO)C(C)C)=C1\C(=O)CC(C)(C)C[C@]12NCCc1ccc(C(=O)N(C)C)cc12 962929777 XLJJTCAUXNKLGT-OEKJCXPTSA-N 441.616 2.999 30 1 IFEF CCCCCCCC(=O)OC[C@H]1O[C@H](OC(=O)CCCCCCC)[C@@H](O)[C@H](O)[C@H]1O 2356388347 BFYRWTXDFKEXDD-DENWASCKSA-N 432.554 2.601 30 1 IFEF CCO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@]1(C)N 45301090 SINNZHDHJUMBKE-BABSMXRMSA-N 434.443 2.633 30 1 IFEF C=C1C(=O)O[C@@H]2[C@H]3C(C)=C(Cl)C(=O)C3=C(C)C[C@@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12 238765058 QEJGDCYPSZBZMO-RSLJLKSSSA-N 434.872 2.937 30 1 IFEF C=C(C)C(=O)O[C@H]1C/C(C)=C/[C@H](OC(C)=O)C/C(C)=C/[C@H]2OC(=O)C(COC(C)=O)=C12 238767628 AFMOMFJUJHAVCE-AAPHPHHASA-N 432.469 2.878 30 1 IFEF NC(=S)N/N=C(\Cc1nc2ccc(Cl)cc2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 18211487 DIHUEANORPOBQD-MFKUBSTISA-N 449.323 2.600 30 1 IFEF N#Cc1cc(-c2ccc(C3(c4noc(-c5cnn(C6COC6)c5)n4)CCC3)cn2)cnc1N 96175576 YLIXWNCZLWYGTM-UHFFFAOYSA-N 440.467 2.885 30 1 IFEF COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OS(N)(=O)=O)c(OC)c2)ccc1O 101663597 VQCIDAHCJLQCAB-KOBPDPAPSA-N 447.465 2.729 30 1 IFEF C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@@H]1C[C@H]3O 58638808 KCPPASJQWABQQM-XLJNEENLSA-N 441.480 2.993 30 1 IFEF in-vitro COc1cccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCOCC2)c1 95584957 JEFKGXHALLRVBO-IBGZPJMESA-N 431.496 2.789 30 1 IFEF C=C1[C@@H]([C@@]2(C)C=CC(=O)C(C)(C)[C@H]2CC(=O)OC)CC[C@@]2(C)[C@H](C(C)=O)OC(=O)[C@H]3O[C@]132 238786186 QFTAQYGIFPKYDK-QUUXGEPLSA-N 444.524 2.962 30 1 IFEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)CC(C)=CC[C@H](OC(C)=O)C(C)=CC[C@H](O)[C@@]1(C)O[C@H]21 2356541029 DQOVBYCKEDMWMR-JSNWJGKYSA-N 448.512 2.543 30 1 IFEF CCOCCN(CCOCC)C(=O)c1cnc(NCCOC)nc1-c1ccc(C#N)cc1 82158617 AJYHKBJXITUJQH-UHFFFAOYSA-N 441.532 2.589 30 1 IFEF O=C(CC1CC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@H]2C1 95797276 KVYFFHXHDYUNDP-JQYIIUTOSA-N 432.495 2.523 30 1 IFEF O=C(C1CCCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCc4ccccc4)cc3)[C@H]2C1 95864451 AUZDSIUKMFHTTQ-RGSZASNESA-N 442.559 2.969 30 1 IFEF COC(=O)c1nn(C)c2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587889373 YYRYKKUAIITLOT-UHFFFAOYSA-N 431.279 2.772 30 1 IFEF CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3cc(F)ccc23)C(=O)O)cc1 42887389 HJVUWJYDFMMKJE-HXUWFJFHSA-N 430.457 2.683 30 1 IFEF COc1ccccc1NC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC(C)C)cc3)[C@@H]2C1 95795502 HGEDECRDPWELMS-FBLLAGFSSA-N 447.535 2.906 30 1 IFEF CCCCN1C2=N[C@H]3C=CC=CN3C(=O)C2=C[C@@H](C(=O)OCC)/C1=N/C(=O)C(C)(C)C 95798582 PIPIESKASDHBFF-WHMVZIQSSA-N 426.517 2.829 30 1 IFEF C=C([C@H](CC=C(C)C)OC(=O)/C(C)=C\C)[C@@H]1[C@H](OC(C)=O)C(=O)[C@]2(C)O[C@@H]2[C@H]1OC(C)=O 257755171 ZCWNIRCWJUACBO-ABBNQBLLSA-N 448.512 2.997 30 1 IFEF endogenous,in-man Cc1ccc(S(=O)(=O)n2cc(/C=N\NC(=N)N)c3cc(Br)ccc32)cc1 1857613623 YIKAIXPHGGIARX-NKVSQWTQSA-N 434.319 2.766 30 1 IFEF CCCCCC[C@H]1C(=O)N[C@H](C(=O)OC)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO 26637919 WEJSQIIPAWVUTM-AABGKKOBSA-N 434.533 2.768 30 1 IFEF COc1ccc(/C=C/C(=O)/N=C(/N)N/N=C(\C)c2cc(OC)c(OC)c(OC)c2)cc1 49031712 CIJRVRGWKLQPGU-XCFSAEAASA-N 426.473 2.589 30 1 IFEF CN1CCN(c2ccc(Nc3nccc(-c4ccc(C(=O)NCC#N)cc4)n3)cc2)CC1 53213695 JWNVJLOTJWLIAA-UHFFFAOYSA-N 427.512 2.892 30 1 IFEF O=S(=O)(Cc1ccc(/N=C/c2c(O)[nH]c3ccc4ncsc4c23)cc1)NCCO 103319233 MVLHZSCONJMXFJ-AWQFTUOYSA-N 430.511 2.646 30 1 IFEF Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@](C)(C1CCNCC1)[C@H](OC(=O)[C@@]1(C)O[C@H]1C)C3 2356298142 WSPXTELNVHBSFN-JPMSKPCNSA-N 443.496 2.589 30 1 IFEF COc1ccc(Cl)cc1C#Cc1cc(OCC(=O)O)c([N+](=O)[O-])cc1OCC(=O)O 587901280 YHJYSWKSOGTCKC-UHFFFAOYSA-N 435.772 2.583 30 1 IFEF C=C([C@H](CC=C(C)C)OC(=O)/C(C)=C\C)[C@H]1[C@@H](OC(C)=O)C(=O)[C@]2(C)O[C@H]2[C@@H]1OC(C)=O 100777821 ZCWNIRCWJUACBO-FXXNAUTPSA-N 448.512 2.997 30 1 IFEF endogenous,in-man COCCCN1C=CC(=O)[C@]2(N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)[C@@H]1C 963171683 BXCWLIMODGKGEI-MAAWUACBSA-N 446.853 2.976 30 1 IFEF COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1[C@@H]1N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963510305 PMJGLFIVXGEFNC-UWJYYQICSA-N 439.317 2.697 30 1 IFEF C[C@H]1C[C@@]2(CC[C@@H]1O)Cc1ccc(C#N)cc1[C@@]21NC(=N)N(CC2CC(F)(F)C2)C1=O 473197879 KMTXZBNDTKKPKF-FHWVEAJXSA-N 428.483 2.889 30 1 IFEF C=C([C@H](CC=C(C)C)OC=C(C)C(C)=O)[C@@H]1[C@H](OC(C)=O)C(=O)[C@]2(C)O[C@@H]2[C@@H]1OC(C)=O 2356350085 URBRCDNEUMJWBP-KSSSERLJSA-N 448.512 2.997 30 1 IFEF C[C@H](O)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)c4ccc(F)cc4)C[C@@H]23)cc1 95873475 AVDDILSFBLOXQV-URPHZZJISA-N 436.527 2.623 30 1 IFEF C#CCOc1cnc(C(=O)Nc2ccc(Cl)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)cn1 226078832 OZDFQUNLUMSOKL-PGICJIBASA-N 447.829 2.588 30 1 IFEF CCCCCC[C@H](C)C=C(C)C=CC(=O)N[C@@H]1C[C@@]2(O[C@@H]1OC)[C@@H]1O[C@@H]1C(=O)[C@@H]1O[C@H]12 2356777879 GKVIDXZWKPCOHE-LVCRMAOWSA-N 433.545 2.829 30 1 IFEF C=C(C)[C@H]1Cc2c(oc3c4c(cc(O)c3c2=O)OC(C)(C)C=C4)[C@@]23O[C@]12C(=O)C(O)=CC3=O 102941192 OKKNFQLWCBMTDX-QTBUGSGMSA-N 448.427 2.989 30 1 IFEF COc1ccc(C2=NN=C3[C@@H](F)CC4=C([C@@H](C5CC5)C=C(C(=O)O)C4=O)N3C2)cc1OC 1857550396 FHJVAAACXWUKJL-CJNGLKHVSA-N 439.443 2.738 30 1 IFEF CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCCC1 13776926 NGIYDDHHYYPZFT-UTKZUKDTSA-N 442.560 2.766 30 1 IFEF CC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccc(C)cc23)C(=O)O)cc1 34642407 SFVPXERGVLDWIS-NRFANRHFSA-N 426.494 2.853 30 1 IFEF CCCCCCCC(=O)OC[C@H]1O[C@@H](OC(=O)CCCCCCC)[C@@H](O)[C@H](O)[C@H]1O 2356388348 BFYRWTXDFKEXDD-DSTKQXLTSA-N 432.554 2.601 30 1 IFEF COc1cccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)c1 103990308 NECWYXDPKPNIJK-LAFOYAEKSA-N 428.510 2.511 30 3 IFEF CCCC#Cc1ccc2c(c1)O[C@H](CN(C)CCC)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95605392 QHWLIZCWAQDHMN-XQBPLPMBSA-N 436.618 2.949 30 1 IFEF COC(=O)[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@@H]3O[C@@H]2[C@H](O)[C@H]2[C@](C)(O)C=CC(=O)[C@]21C 103279992 QRZJOCOUPAQCQQ-JFDUINIKSA-N 442.508 2.533 30 1 IFEF C[C@@](CCc1ccc(OCc2nc(-c3ccccc3)no2)cc1)(C(=O)NO)S(C)(=O)=O 169686582 XXMNHQITVWYEEM-OAQYLSRUSA-N 445.497 2.557 30 1 IFEF COC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)/C(=C(\C)NC[C@@H]1CC[C@H]3C[C@H]1C3(C)C)C2=O 299846740 MLWIIQSDVSEGEY-YQUHLFSISA-N 432.561 2.648 30 1 IFEF OC1CCN(C[C@@H](O)CO/N=C/c2ccc(OC(F)F)c(OC3CCCC3)c2)CC1 473134380 HTIQENVVWCWDSV-FQIOEHTJSA-N 428.476 2.778 30 1 IFEF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc(Cl)nc(C#N)c2[nH]1 586946068 NEYOZPFRRAYGEE-LBPRGKRZSA-N 431.905 2.916 30 1 IFEF C=C1C[C@]23C=CC(=O)[C@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@@H]1C[C@@H]3O 100307003 KCPPASJQWABQQM-XKMHFVMVSA-N 441.480 2.993 30 1 IFEF in-vitro COc1ncc([C@@H](CO)Nc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1 148440025 JZIRDRLBEFJTOM-GOSISDBHSA-N 437.891 2.508 30 1 IFEF N#C[C@H](Cc1ccc2c(c1)c(=O)[nH]c1c(F)c(F)c(F)cc12)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 219321810 QFZGHZXZHJQDBG-NJEYBTAUSA-N 440.425 2.790 30 1 IFEF O=C(Nc1ccccc1F)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1 95869522 YQVKXFCAOYWMFO-WPFOTENUSA-N 433.483 2.790 30 1 IFEF CCOC(=O)C1=C(C)N=C(SCC(=O)OC)[C@H](C#N)[C@H]1c1ccc(C(=O)OC)cc1 169693221 SEDCWRWYWFETAJ-CRAIPNDOSA-N 430.482 2.852 30 1 IFEF C=CCNC(=O)N[C@@H]1CCN2C(=O)c3cc(-c4ccc(OC)cc4)ccc3NC(=O)[C@H]2C1 2356867359 WQYARXVDYZBWSB-DYESRHJHSA-N 434.496 2.773 30 1 IFEF O=C(N[C@@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cc2cc(F)ccc2[nH]1 36185358 BOBJTKYEWIIZIB-PKOBYXMFSA-N 443.500 2.537 30 1 IFEF C=CCn1c(=O)/c(=C\c2ccc(Cl)c(Cl)c2)[nH]c(=O)/c1=C\c1ccccc1OC 169348727 ISZKSEYBPVCXIM-KLCVKJMQSA-N 429.303 2.696 30 1 IFEF N#C[C@@H]1CCCC[C@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)NCC3CC3)cc2)n1 221854428 SBEGGSQDRLDCKE-HNAYVOBHSA-N 442.545 2.669 30 1 IFEF C=CC(C)(C)[C@]12C[C@@H]3C(=O)NC(=Cc4c[nH]cn4)C(=O)N3[C@]1(C)N(OC)c1ccccc12 2356808499 YWDWMBXBEHKECF-CTUHWIOQSA-N 433.512 2.729 30 1 IFEF COCCN1C(=S)N(c2ccc(C#N)c(I)c2)C(=O)C1(C)C 28371777 NJIAVDNHLVEHGO-UHFFFAOYSA-N 429.283 2.521 30 1 IFEF C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CO[C@@H](C(=O)OC)[C@H](CC(=O)O)C(=O)OC 238759594 PQGXHMLBJNDKCJ-QACIXCRTSA-N 440.533 2.578 30 1 IFEF CCCCCCCC[C@@H](C(=O)N[C@H]1CCCCN(CCOC)C1=O)[C@@H](C)C(=O)NO 34801754 TZBWHAVQMPRLJF-QRVBRYPASA-N 427.586 2.638 30 1 IFEF Nc1cc(Cl)cc(S(N)(=O)=O)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895827 JXCQMVHGLOBDCF-UHFFFAOYSA-N 446.743 2.587 30 1 IFEF C[C@H](CF)Nc1cc(-n2ccc3cc(C#N)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O 1772617249 CXTYGPJXWDUYRJ-FZKQIMNGSA-N 442.470 2.901 30 1 IFEF COc1c(N2CCN(C/C(C)=N/O)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 72116490 AJEJDHXVKAVKON-ZGUVFNMESA-N 446.479 2.543 30 1 IFEF CCCCN1C2=N[C@@H]3C=CC=CN3C(=O)C2=C[C@@H](C(=O)OCC)/C1=N/C(=O)C(C)(C)C 95798580 PIPIESKASDHBFF-YFUJKSOUSA-N 426.517 2.829 30 1 IFEF C[C@](O)(COc1ccc(C#N)cc1Br)C(=O)N1CCc2c(C#N)cccc21 169313294 BHRLUDBBBQADLO-FQEVSTJZSA-N 426.270 2.912 30 1 IFEF COc1cccc(-c2cn(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)nn2)c1 221938030 MDKKPHBVQBYJSJ-VKDGWMQASA-N 442.523 2.634 30 1 IFEF Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(=O)N2CCOCC2)c1 587883046 TXKLVCNYCXTIER-UHFFFAOYSA-N 446.334 2.758 30 1 IFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(=O)C(C)C)C[C@@H]3O[C@]3(C)C[C@H](OC(=O)[C@]3(C)O[C@H]3C)[C@@H]12 2356396288 GOFRQGLUPQJGNY-KMNDXGIGSA-N 448.512 2.639 30 1 IFEF CC(=O)C=C(O)C[C@]1(O)Cc2c(c(O)c3c(O)cc(O)cc3c2CC=C(C)C)C(=O)[C@H]1O 2356740895 SKHLOOKFZVSRKY-RPWUZVMVSA-N 442.464 2.717 30 1 IFEF CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@]3(Cl)[C@@H](O)C[C@@]21C 61887018 HTJFRKHNCHTUNL-KSFWRXLCSA-N 438.948 2.714 30 3 IFEF C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1 13840095 FWTVBZGJHOZSQP-NSHDSACASA-N 447.391 2.698 30 1 IFEF O=C(O)C[C@H]1S/C(=N\N=C/c2cn(-c3ccccc3)nc2-c2ccc(O)cc2)NC1=O 169350768 VJHPBQXSRAIMIK-FIJRTHIRSA-N 435.465 2.641 30 1 IFEF CC(C)NS(=O)(=O)c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)cc2C(N)=O)cc1 221867077 OVGDWSJGJMBGIK-KDOFPFPSSA-N 430.534 2.667 30 1 IFEF Cc1ccc(/C(CS(=O)(=O)c2ccccc2)=N/Nc2ccc(S(N)(=O)=O)cc2)cc1 1857748122 DOUZUUJXQJZDQH-DARPEHSRSA-N 443.550 2.933 30 1 IFEF Cc1ccc(-c2cc(CN(Cc3ccccc3)[C@H](CCCN=C(N)N)C(N)=O)no2)cc1 29564326 ZEKPLXSHFVAEFO-OAQYLSRUSA-N 434.544 2.560 30 1 IFEF Cn1cncc1C#Cc1ccc2c(=O)c(-c3ccc(CNS(C)(=O)=O)cc3)coc2c1 473214440 VZRHWAMVYGJKJC-UHFFFAOYSA-N 433.489 2.643 30 1 IFEF Nc1ccc2c3c1[C@@]1(C(SCCO)=C(SCCO)C(=O)c4ccccc41)N(CC3)C2 962954240 IZFKBJQECFQMRG-QHCPKHFHSA-N 440.590 2.743 30 1 IFEF CCCCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1NCCC(=O)NCCOC 136807538 NYRDYZRDWPRECI-CMDGGOBGSA-N 431.537 2.540 30 1 IFEF CCS(=O)(=O)NCc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@@H](NC1(C#N)COC1)CC2 144565994 OMVSGQGOIYFSOD-PKTZIBPZSA-N 439.581 2.649 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1Cc1nc(CO)n[nH]1 587879548 UIJXMZXWJYDPKL-UHFFFAOYSA-N 429.307 2.905 30 1 IFEF COC1=CC(=C/C=C2/C=C(N3CCN(CCO)CC3)c3ccccc3N2C)C=C(OC)C1=O 1772639450 GKIFOJGSBRQHFB-UKWGHVSLSA-N 449.551 2.541 30 1 IFEF C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](COC(=O)C(C)=CC)[C@H](O)[C@@H](O)[C@@H]1OC(C)=O 2356544578 UPNKNNIPZSHPKK-BHJAETSHSA-N 440.533 2.582 30 1 IFEF C=C1C[C@]23C[C@H]4[C@H]5[C@]6(C)C[C@H](O)C[C@]57[C@H]2[C@@H](OC(C)=O)[C@@H]1[C@@H](OC(=O)C(C)C)[C@@H]3[C@H]7N4C6 2356589246 VPGOXBOVBANQMB-ULALYDSRSA-N 441.568 2.542 30 1 IFEF C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(I)cc1)C(=O)O 1903246 XDWAJBYTDJKAAW-SKDRFNHKSA-N 439.340 2.660 30 1 IFEF Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@@](O)(c2ccccc2)C(F)(F)F)CC1 13833208 RBBXNISSVQRRRT-PZJWPPBQSA-N 432.446 2.939 30 1 IFEF Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(F)c(F)c1F)C1=C(N2)c2ccccc2C1=O 42988635 LVUWXYCPOWGFHD-CYBMUJFWSA-N 425.366 2.666 30 1 IFEF C=C([C@H](CC=C(C)C)OC(=O)/C(C)=C\C)[C@@H]1[C@H](OC(C)=O)[C@H]2O[C@@]2(C)C(=O)[C@@H]1OC(C)=O 85723149 ZCWNIRCWJUACBO-YQXYDPOPSA-N 448.512 2.997 30 1 IFEF in-man C[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3cccc(C#N)c3)n[nH]c2C1(C)C 114181969 YZQZDONNJVDDHZ-YJBOKZPZSA-N 447.543 2.873 30 1 IFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)C[C@H](OC(=O)C3=C[C@H](OC)OC3)[C@@H]12 2356689200 BBXCDCLHFIFUNO-FDKIHUSFSA-N 432.469 2.543 30 1 IFEF COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)C[C@@H]2CCCO2)c(O)c1 12491005 ZBEOXDOMNQUUKS-CVTTXWKISA-N 444.528 2.596 30 3 IFEF O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3cccc4ccccc34)cc2)CCOCC1 27087040 ONGCECNMBMSPOG-UHFFFAOYSA-N 442.493 2.965 30 1 IFEF CCCN(C)C[C@H]1Oc2cc(C#CC(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95700417 CXYJEUBPAMYUHN-XQBPLPMBSA-N 436.618 2.805 30 1 IFEF COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)NCCC#N)c1 104565441 GZLCNGYJYZZXJF-FPOVZHCZSA-N 443.544 2.914 30 1 IFEF Cc1c(CCN2CCC3(CC2)CC(=O)N(c2ccc(C#N)cn2)C3)ccc2c1COC2=O 473137270 XPZUKKPVOPWXJD-UHFFFAOYSA-N 430.508 2.994 30 1 IFEF CC(C)CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(/C=C/C(=O)NO)cc1 1857579305 KOWOOWBACFWEEA-RUCTVCJSSA-N 448.523 2.800 30 1 IFEF CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H]1CCCCN(CCCOc2ccccc2)C1=O 26176723 AHULRDCJAMYXHU-QUCCMNQESA-N 433.549 2.511 30 1 IFEF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@@H]1CN(C)Cc1ccncc1 95726513 PZOVVHZKRXAXNY-AXHZCLLHSA-N 448.567 2.590 30 1 IFEF NC1=N[C@@](c2cc(NC(=O)c3cnc(C#CC4CC4)cn3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1 226076898 GBSYDTRRDYKGMY-QXATTWAWSA-N 441.413 2.823 30 1 IFEF C/C(NCCN1CCOCC1)=C1/C(=O)c2ccccc2[C@]12NCCc1ccc(F)c(C)c12 962374683 MCXVENDYJOEXIS-NQCZSQBNSA-N 435.543 2.916 30 1 IFEF CCCCCCCCN1CCN(C(=O)Nc2ccc(OS(N)(=O)=O)cc2F)CC1 1857581905 CMKNRRAHVCSWAC-UHFFFAOYSA-N 430.546 2.918 30 1 IFEF CC1(C)C(=O)C=C[C@@]2(C)C1=C(O)C(=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)O[C@@H]3O)C[C@@H]3O[C@]312 2356709137 PTNACZVTCIXURY-SFZVSSQDSA-N 440.492 2.544 30 1 IFEF NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1SC(=Nc1ccc(Cl)cc1)N2Cc1cccs1 2356858979 TXQHAWJPPKTXEJ-BPKGMFCQSA-N 437.974 2.602 30 1 IFEF COc1cccc([C@@H](C(=O)NC2CCCC2)N2CCN(c3ncccc3C#N)CC2)c1OC 95600658 PUUZCBKWJCZCQV-QFIPXVFZSA-N 449.555 2.893 30 3 IFEF CCOCCOc1ccc([P@@](=O)(OCC)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1 13438450 SQYRXZTYDRVAMZ-ROTAYESASA-N 448.456 2.889 30 1 IFEF C=C1C[C@@H]2O[C@H]3[C@H]4[C@@H](C[C@@H](C)[C@@H](OC(C)=O)[C@@H]24)[C@@H](C)CO[C@@]3(C)[C@H](OC(C)=O)C[C@H]1O 73297602 LTOPWTJCEOWJJY-WPPOMFQISA-N 436.545 2.642 30 1 IFEF CC(=O)N1CCC(/C(O)=N/S(=O)(=O)Cc2ccc(C#N)cc2)(c2ccccc2)CC1 95352919 VKQWDCGHFYMXKJ-UHFFFAOYSA-N 425.510 2.925 30 1 IFEF CCc1ncnc(-c2ccc(C(=O)N3CCC[C@H](O)C3)c(C)c2)c1C#Cc1ccc(N)nc1 148580914 WKXLDCTVVNFJRQ-FQEVSTJZSA-N 441.535 2.988 30 1 IFEF C=C([C@H](CC=C(C)C)OC(=O)C(C)=CC)[C@@H]1[C@H](OC(C)=O)C(=O)[C@]2(C)O[C@H]2[C@@H]1OC(C)=O 2356647029 ZCWNIRCWJUACBO-BMSLZKTOSA-N 448.512 2.997 30 1 IFEF C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cc(Cl)ccc1Cl 13840097 XFMKZLKYMAYVAS-JTQLQIEISA-N 448.284 2.986 30 1 IFEF C=CC[C@@H](C(=O)N1CCn2c(nnc2C(F)(F)F)C1)[C@H](N)Cc1cc(F)c(F)cc1F 14959011 IBMCNISGWCTXGJ-IAQYHMDHSA-N 447.383 2.819 30 1 IFEF NC(=S)NN/C(=C1\C=CC(=O)C(Br)=C1)c1cccc(Br)c1 198320776 NPYRRUVCJBHCQQ-UKTHLTGXSA-N 429.137 2.916 30 1 IFEF in-vivo COCCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](CNS(=O)(=O)c2cccc(C#N)c2)C=C1C 2356305430 VXRODCJUVOZNFW-VWPQPMDRSA-N 447.601 2.844 30 1 IFEF C=CCNC(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1 13746910 PCNDSKZUQDVAGU-OFAXGOBFSA-N 438.480 2.567 30 1 IFEF CCCCCCCCO[C@H]1O[C@@H]2COC(=O)CCCCCCC(=O)O[C@H]2[C@H](O)[C@H]1O 58581108 JCAFWZPGKCEUGC-DOJYXZBASA-N 430.538 2.619 30 1 IFEF NS(=O)(=O)c1ccc(N(/C=C/C(=O)C(F)(F)F)CC(=O)c2ccc(F)cc2)cc1 148708927 AOTXFCOLABDNJL-MDZDMXLPSA-N 430.379 2.808 30 1 IFEF Cc1ccccc1N=C1N[C@@H]2C[C@H](F)[C@@H](N(C)C(=O)/C=C/CN(C)C)C[C@@H]2n2cncc21 914431281 KJDBCEWMSRFWQY-WQCQJNQTSA-N 438.551 2.859 30 1 IFEF C=C1C[C@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@@H]1[C@@H](O)C3 102893814 VABLHCSPDCPVNA-AGQRBOKQSA-N 441.480 2.993 30 1 IFEF O=C(c1ccccc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@H]2C1 95795585 HLUMIGPJDFVQJK-RGSZASNESA-N 436.511 2.898 30 1 IFEF Cn1ccnc1SCC1=CC(=O)[C@]2(CO1)N[C@@H](C(=O)C(F)(F)F)Cc1ccccc12 962714970 SLYHFLZPFUZJKK-DNVCBOLYSA-N 437.443 2.537 30 1 IFEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@H](OC)CC(=O)[C@](C)(OC(C)=O)C[C@H](OC(=O)C(C)=CC)[C@H]12 2356491623 LUCNCJMEFWUKSZ-OFOJQNRDSA-N 436.501 2.688 30 1 IFEF CCc1ncnc(-c2ccc(C(=O)N3CCOCC3)c(F)c2)c1C#Cc1ccc(N)nc1 148592526 XIQOYYIJMBJMPH-UHFFFAOYSA-N 431.471 2.695 30 1 IFEF COc1cc([C@@H]2C3=C(CCCC3=O)OC(=N)[C@@H]2C#N)ccc1OC(=O)N1CCOCC1 169688785 LCUDMUZEROJJLL-KUHUBIRLSA-N 425.441 2.764 30 1 IFEF CC(=O)Nc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@H]4C[C@@H]3[C@@H]3C[C@H]43)c(F)c2)cc1 219295567 SJDNSJYCAUFUFP-KXNGWZAWSA-N 432.499 2.998 30 1 IFEF C[C@@H]1CCC=C2C[C@@H]3OC(=O)[C@H](CN4CCN(c5ccc(C#N)cc5)CC4)[C@@H]3[C@@H](O)[C@]21C 504632645 YOBKNLPGHFIFPD-QUAJQDNLSA-N 435.568 2.965 30 1 IFEF biogenic CC#CC(=O)NC[C@H]1CCNc2c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn21 1772589757 QWOJCOUKWDBABP-QGZVFWFLSA-N 429.480 2.938 30 1 IFEF C[C@@H]1NC(=O)O[C@@H](c2cccc(Cl)c2)CCCCCNC(=O)CC[C@@H](C=O)NC1=O 1772653378 KQRMACFOPNZBJU-JCGIZDLHSA-N 437.924 2.650 30 1 IFEF C=C(C)C(=O)O[C@@H]1C[C@](C)(O)C[C@@H](OC(C)=O)C=C(C)C=C2OC(=O)C(COCC)=C21 2356562163 PLSSLFSHPGJMIE-XKDCRVNJSA-N 434.485 2.671 30 1 IFEF CC(=O)N1CCN(C(=O)c2cnc(N3C[C@H](C)C[C@@H](C)C3)nc2-c2ccc(C#N)cc2)CC1 82158652 PEFFFKATHIGEQB-QZTJIDSGSA-N 446.555 2.802 30 1 IFEF CN(Cc1nc2cc(Br)cc(C(=O)O)c2[nH]1)S(=O)(=O)c1ccc(C#N)cc1 586929352 UGNWKEPRAIDSAJ-UHFFFAOYSA-N 449.286 2.716 30 1 IFEF CC1(C)C(=O)C=C[C@@]2(C)C1=C(O)C(=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)O[C@H]3O)C[C@@H]3O[C@]312 2356709135 PTNACZVTCIXURY-HPNSUJFOSA-N 440.492 2.544 30 1 IFEF CC(C)COC(=O)N/C(=N/C(C)C)NC1=NC(=O)C(=O)N1c1ccc(Cl)c(Cl)c1 28528343 AZHOOZDONFZJOG-UHFFFAOYSA-N 442.303 2.959 30 1 IFEF C/C(=N\OC[C@@H](O)CO)c1ccc(S(=O)(=O)c2cccc(C3CCOCC3)c2)cc1 28760984 DOSPLMGAKINFSP-NGIIGVMLSA-N 433.526 2.507 30 1 IFEF O=[N+]([O-])c1cccc(/C=N\Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)c1 33921163 MMCLRBFOWIKQCI-HAHDFKILSA-N 434.460 2.675 30 1 IFEF Cn1c(=O)cc(Oc2nc(NCCO)nc(Nc3ccc(C#N)cc3)n2)c2ccccc21 103174508 WSCUEGLKIRBKOB-UHFFFAOYSA-N 429.440 2.535 30 1 IFEF C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@@H](OC(=O)CCC)[C@@H]1C(C)(C)[C@@H](O)C[C@@H]2OC3=O 238786422 DGAPJQWHVOEYLN-UKLJINSLSA-N 432.513 2.546 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@H](CO)N2CCNCC2)cc1 587885348 ZKZPLKWXLGSNEK-QFIPXVFZSA-N 446.378 2.642 30 1 IFEF Cc1ccccc1N=C1N[C@@H]2C[C@H](F)[C@H](N(C)C(=O)/C=C/CN(C)C)C[C@@H]2n2cncc21 914431278 KJDBCEWMSRFWQY-CKNYLEHVSA-N 438.551 2.859 30 1 IFEF C#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(CF)NC(=N)S[C@H]4C[C@H]43)c2)cn1 1857555123 YFUDKRKSUBTLCT-SZELWCTASA-N 447.442 2.844 30 1 IFEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(=O)C(C)C)C[C@H](OC(C)=O)[C@]3(C)[C@@H](OC(C)=O)[C@H]12 2356661726 NDMSWUKPDPLPAZ-GJAYFPKZSA-N 436.501 2.581 30 1 IFEF CC(C)(CC(=O)NCCc1ccc(Cl)c(Cl)c1)NCC(=O)N1CCC[C@H]1C#N 36310900 AIIBJXVJEZDHSD-HNNXBMFYSA-N 425.360 2.925 30 1 IFEF CC(=O)N1CCN(C(=O)c2cnc(N3C[C@@H](C)C[C@H](C)C3)nc2-c2ccc(C#N)cc2)CC1 82158651 PEFFFKATHIGEQB-ROUUACIJSA-N 446.555 2.802 30 1 IFEF COc1ccccc1CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCC#N 82197288 KEKQNFYEHTYPJH-XZOQPEGZSA-N 449.551 2.886 30 1 IFEF CN1C(=O)c2cc(/C=C/C(=O)NO)ccc2OC12CCN(Cc1ccc(F)cc1)CC2 96928397 OLNGGBYUFGNRNM-WEVVVXLNSA-N 425.460 2.801 30 1 IFEF C=C(C)C(=O)O[C@H]1C[C@H](C)[C@@]2(OC(C)=O)CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2 2356619703 QWSYWPJZCITSTK-CMXFLFKJSA-N 448.468 2.643 30 1 IFEF CCCN1CCC2(CC1)NC(=O)N(Cc1cc3cnc(C#N)nc3n1CC(C)(C)C)C2=O 28958260 DRKAFUGFRPVJKV-UHFFFAOYSA-N 437.548 2.645 30 1 IFEF CCOC(=O)O[C@H](C)OP(=O)(CCCN(O)C(C)=O)O[C@@H](C)OC(=O)OCC 36410128 LSNFNCHCGMFVLR-STQMWFEESA-N 429.359 2.879 30 1 IFEF Cc1cc(CN2C(=O)[C@]3(N=C2N)c2cc(C#N)ccc2C[C@]32C[C@H](C)[C@@H](O)[C@H](C)C2)ccn1 149639020 NGEOZBVZQJWSEI-SMGHKRRASA-N 443.551 2.784 30 1 IFEF CNC(=O)Cn1ccc(C(=O)N[C@H]2C(C)(C)[C@H](Oc3ccc(C#N)c(Cl)c3)C2(C)C)n1 254120108 QZVUDGBPCSXUBE-MXVIHJGJSA-N 443.935 2.766 30 1 IFEF O=C(CCCCCCn1ncc2c(N3CCOCC3)nc(-c3cccs3)nc21)NO 1857579224 QQOBFXDBOIAJMP-UHFFFAOYSA-N 430.534 2.847 30 1 IFEF COC(=O)C1=CC(=O)[C@H](OC(C)=O)[C@@H]2[C@]1(C)CC[C@@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C 2356486237 KLIYEWBCXJFOSK-DOWCXXFXSA-N 430.453 2.920 30 1 IFEF CNc1cc(COc2ccc(C[C@]3(C(N)=O)C[C@@H]3C(=O)NO)cc2F)c2ccccc2n1 40893889 QMSQXOQMJJNFQO-MWTRTKDXSA-N 438.459 2.534 30 1 IFEF C[C@@H](O)C#Cc1ccc([C@@H]2[C@H]3CN(C(=O)c4cccc(F)c4)CCCCN3[C@H]2CO)cc1 95875166 IZBXPEVARCFFTA-FUJBWUKOSA-N 436.527 2.623 30 1 IFEF CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1)NCC(=O)N1CC(F)(F)C[C@H]1C#N 40391324 BTGXNIALOLYGDP-BBWFWOEESA-N 438.906 2.830 30 1 IFEF O=C(C1CCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCc4ccccc4)cc3)[C@@H]2C1 95797664 GZGLUPGNNREEHK-GSLIJJQTSA-N 428.532 2.578 30 1 IFEF CC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(S(N)(=O)=O)c1 587896155 LLJVLSQKSWZIHB-UHFFFAOYSA-N 439.320 2.554 30 1 IFEF CN(C)S(=O)(=O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896814 VEAXUEDZDVFQBK-UHFFFAOYSA-N 425.337 2.954 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)N2CCNCC2)s1 587897506 HDAPXUYPQTUSHQ-UHFFFAOYSA-N 436.364 2.811 30 1 IFEF CCO[C@]12C[C@@H]3[C@H](CC[C@@H]4C(C(=O)OC)(C(=O)OC)CCC[C@@]43C=O)[C@H](C)C1=CC(=O)O2 2356333919 XOBQCHDBHSHTED-HKFYBDOOSA-N 448.512 2.586 30 1 IFEF CC(C)c1ccc(CC(=O)N2CC[C@@]2(C)C(=O)NS(=O)(=O)c2cccc(C#N)c2)cc1 61907548 LSELAWLKQJNUSE-QHCPKHFHSA-N 439.537 2.720 30 3 IFEF COC[C@H](C)Oc1cc(C#CCO[C@@H]2CCCCO2)cc(C(=O)Nc2ccn(C)n2)c1 220911442 HSVMLHFCJZKUGL-HTAPYJJXSA-N 427.501 2.981 30 1 IFEF CC#CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(C(=O)c3ccco3)CC2)C1=O 12450004 JZGGZWAGXPBHLN-DEOSSOPVSA-N 437.471 2.828 30 1 IFEF CCC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C 118933204 ALINSFFSOAHJII-WEQFJRHFSA-N 448.531 2.857 30 1 IFEF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(OCCC#N)nc3n2)cc1CO 139638761 KZDLPZVDYIVYHB-HNNXBMFYSA-N 435.484 2.710 30 1 IFEF CCn1ccnc1CN1CC[C@@H](C#N)[C@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C1 220738610 RKRILNRWZJWMGC-HNAYVOBHSA-N 436.495 2.668 30 1 IFEF C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2[C@](C)(OC(C)=O)C[C@@H](O)[C@@H]3C(C)C)[C@](C)(OC(C)=O)CC[C@@H]1O 49784040 DRGNCJVGVLURDB-CYRFFEBGSA-N 438.561 2.768 30 1 IFEF CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95701768 WFKYUKXJYAJZHC-YDHSSHFGSA-N 448.629 2.805 30 1 IFEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@@H](OC(=O)C(=CO)COC(=O)C(=CC)CO)[C@@H]12 2356504101 DRQVPDMXTIJNFK-NJYVYQBISA-N 446.496 2.996 30 1 IFEF CCC#CCOC(=O)[C@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccccc2C)n1 82071234 DHLCQCKBPWKZRT-IBGZPJMESA-N 443.525 2.532 30 1 IFEF NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1SC(=Nc1ccc(Cl)cc1)N2Cc1ccc(F)cc1 2356508671 NBWGAFSZNPLOBJ-MTHXSQLBSA-N 449.935 2.680 30 1 IFEF CC1(C)CC(=O)N(C[C@@H](COc2ccc(-c3ccc(C#N)cc3)cc2)N(O)C=O)C(=O)C1 29338782 RLIATYHSAHYWGM-FQEVSTJZSA-N 435.480 2.995 30 1 IFEF N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(CN4CCOCC4)cc3)n2)cc1 49019394 ZGWDWXIWRGKYHA-UHFFFAOYSA-N 428.496 2.973 30 1 IFEF O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1 95797901 IPWWKFBVJHOYIO-WPFOTENUSA-N 433.483 2.790 30 1 IFEF CS(=O)(=O)Nc1ccc(N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587897280 VUOPEKJPAGRRPH-UHFFFAOYSA-N 426.325 2.658 30 1 IFEF C[C@H]1O[C@H]1C=CC(=O)OC1=C(c2ccc(O)cc2)C(=O)C(O)=C(c2ccc(O)cc2)C1=O 2356512861 HTMKGJVGPMKCNS-PXAZEXFGSA-N 434.400 2.817 30 1 IFEF C=C(C)C(=O)O[C@@H]1C[C@@](C)(O)C[C@@H](OC(C)=O)C=C(C)C=C2OC(=O)C(COCC)=C21 2356562160 PLSSLFSHPGJMIE-QUZZAMIASA-N 434.485 2.671 30 1 IFEF CCOc1ccc(NC(=O)/C(=N\NC(C)(C)C)[C@H]2C(=O)Nc3ccccc3[S@]2=O)cc1 5834830 ORMFPHAIBARLKU-CQCGETBISA-N 442.541 2.896 30 1 IFEF O=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)Cc1ccc(-c2ccccn2)s1 27519500 OGWVESDVKZYNCK-GOSISDBHSA-N 429.523 2.572 30 1 IFEF COc1cc2c(cc1OC)[C@]1(COC(CN3CCCCC3)=CC1=O)NCC21CCOCC1 963181673 AMUCKFHJXAWQCC-VWLOTQADSA-N 442.556 2.520 30 1 IFEF Cc1ccc2c(=O)n(CCc3ccccc3)c(=O)n(Cc3ccc(C(=O)NO)cc3)c2c1 1857578740 VMKIEYANYDWYSU-UHFFFAOYSA-N 429.476 2.882 30 1 IFEF O=C(c1ccncc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2C1 95665080 ZDXFPYIYOSJHPH-KYPHJKQUSA-N 443.547 2.825 30 1 IFEF C=C1c2ccoc2C[C@H]2[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(O)C(C)(C)CC[C@H](O)[C@]21C 238734834 NYVWCBLDDFGOIT-FRZBIBBKSA-N 432.513 2.877 30 1 IFEF N#Cc1nc2nc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)[nH]c2nc1C#N 586954176 BVWPATWRKHUHNJ-UHFFFAOYSA-N 443.492 2.818 30 1 IFEF Cc1cc(COc2ccc(C[C@H]3[C@H](C(=O)NO)CCS3(=O)=O)cc2)c2ccccc2n1 28570435 BZIUKEPVFXHVPZ-IRLDBZIGSA-N 440.521 2.973 30 1 IFEF CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(NCCc3ccccc3)n2)cc1 38145045 DPYBBGZWQJVQMB-UHFFFAOYSA-N 449.536 2.524 30 1 IFEF O=C(C1CCCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@@H]2C1 95796964 NEISCXVYFLTMJD-GSLIJJQTSA-N 446.522 2.913 30 1 IFEF C[C@H](O)C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)c4cccc(F)c4)C[C@@H]23)cc1 95875179 IZBXPEVARCFFTA-TZAMREQXSA-N 436.527 2.623 30 1 IFEF C=C1c2ccoc2C[C@@H]2[C@@H]1[C@H](O)[C@H](OC(C)=O)[C@]1(O)C(C)(C)CC[C@@H](OC(C)=O)[C@@]21C 2356420611 IHXOABPCUNFFPZ-RNWBXIJJSA-N 432.513 2.877 30 1 IFEF C=CCN(CC=C)C(=O)c1c(F)cccc1OCC(=O)N[C@H](CO)Cc1ccccc1 49116383 YBFRIADBUGELFK-IBGZPJMESA-N 426.488 2.739 30 1 IFEF CN(O)C(=O)c1cc2c(CCCN3CCOCC3)cn(Cc3ccc(F)cc3)c2cn1 64549636 XLPCZIBBSFMJSC-UHFFFAOYSA-N 426.492 2.950 30 1 IFEF C[C@@H]1O[C@@H]1C=CC(=O)OC1=C(c2ccc(O)cc2)C(=O)C(O)=C(c2ccc(O)cc2)C1=O 2356512864 HTMKGJVGPMKCNS-YVEFUNNKSA-N 434.400 2.817 30 1 IFEF C=C(C)[C@@H]1Cc2oc(cc2C=O)[C@@H]2O[C@]2(C)C[C@@]2(C)OC(=O)[C@@]3(O[C@H]23)[C@H](OC(C)=O)C1 2356519039 LDVLIEDGPYQTBJ-QLOUBNOPSA-N 430.453 2.836 30 1 IFEF C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CCC5=CC(=O)CC[C@@]54C)[C@]3(O)C[C@H](O)[C@@H]1[C@]2(C)O 169669798 ZKKWMLFTHMABAU-KVTZJQPTSA-N 443.628 2.921 30 1 IFEF CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H]2O[C@H](OC)C[C@@H]2C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO 2356527841 OLYODQNVRZWTDC-KYDQYPFWSA-N 438.561 2.793 30 1 IFEF N#C[C@@H]1CN(C(=O)OCC2CC2)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1 205056286 FKBDGALDYZGEND-RDTXWAMCSA-N 426.452 2.798 30 1 IFEF Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cccc(C(=O)O)c3[nH]2)cc1 586957563 BINZOEWEPYDSRV-UHFFFAOYSA-N 434.470 2.508 30 1 IFEF Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc4cn[nH]c4cc3[nH]2)cc1 586959566 RNTQVFKONFBAQB-UHFFFAOYSA-N 430.486 2.686 30 1 IFEF O=C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 25985220 JUTKGBPAHJLHPE-GMAHTHKFSA-N 436.533 2.503 30 1 IFEF N#C[C@@H]1CN(C(=O)OCC(F)F)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1 205039365 HBRCJFBIIQXBKZ-ABAIWWIYSA-N 436.394 2.653 30 1 IFEF CC(C)C[C@H](C=NN1CCOC1=O)NC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(F)cc1 299857638 FSRHDQPUZJCMRD-RTBURBONSA-N 434.512 2.939 30 1 IFEF CO[C@@H]1[C@@H](C)C[C@@]2(Cc3ccc(C#N)cc3[C@@]23NC(=N)N(Cc2ccncn2)C3=O)C[C@H]1C 473214402 LTLVFITWDXOWJL-IQEUGLCMSA-N 444.539 2.734 30 1 IFEF C#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](CNS(=O)(=O)c2cccc(C#N)c2)C=C1C 2356318553 AQJOGJRZNOVBIF-VWPQPMDRSA-N 427.570 2.831 30 1 IFEF CC(=O)C=C(O)C[C@@]1(O)Cc2c(c(O)c3c(O)cc(O)cc3c2CC=C(C)C)C(=O)[C@@H]1O 2356740893 SKHLOOKFZVSRKY-BJKOFHAPSA-N 442.464 2.717 30 1 IFEF O=C(CCCCC[C@H](NC(=O)c1ccccn1)C(=O)Nc1ccc2ncccc2c1)NO 28898967 ZMMZVMRJGIFSBY-FQEVSTJZSA-N 435.484 2.823 30 1 IFEF COc1ccc(S(=O)(=O)N(CC(=O)NO)C(c2ccccc2)c2ccccc2)cc1 95561330 RWLJPAROFHRKJN-UHFFFAOYSA-N 426.494 2.981 30 1 IFEF CC1(C)OC(=O)c2c1ccn(-c1ccc(S(=O)(=O)/N=C(\O)c3ccccc3)cc1)c2=O 96909497 FBTWENKIPIFOAW-UHFFFAOYSA-N 438.461 2.937 30 1 IFEF C[C@@]12C[C@@H](O)[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(I)c2)c1O 169727131 YLWBAIINNOCRMM-NVGVWMPQSA-N 438.221 2.590 30 1 IFEF CC1(C(=O)N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccnc(F)c4)n3)CC2)CCC1 220951503 GFSWXYPUIZBKFH-UHFFFAOYSA-N 439.495 2.681 30 1 IFEF CCCCCCCC(=O)OC[C@H]1O[C@@H](OC(=O)CCCCCCC)[C@H](O)[C@@H](O)[C@@H]1O 238760227 BFYRWTXDFKEXDD-OSKXVONFSA-N 432.554 2.601 30 1 IFEF CN(Cc1nc2cc(C#N)cc(Br)c2[nH]1)S(=O)(=O)c1ccc(C#N)cc1 586928994 OGCFUKBVXMDMLP-UHFFFAOYSA-N 430.287 2.889 30 1 IFEF N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)cc2)n2cnnc2)cc1-c1ccccc1 66074167 ZMKRNHNFWTXVOA-UHFFFAOYSA-N 446.492 2.869 30 1 IFEF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@@H]1CN(C)Cc1ccccn1 95725894 KGZAQRCUJDLPFK-XLNZFTOWSA-N 448.567 2.590 30 1 IFEF CCS(=O)(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cccc(C#N)c4)cc3)[C@H]2C1 95874034 NRNIUUYALMVCJX-SMIHKQSGSA-N 439.581 2.799 30 1 IFEF Cn1c(=O)cc(Oc2nc(NCC(=O)O)nc(Nc3ccc(C#N)cc3)n2)c2ccccc21 103172093 FGIASWAEYTVWMV-UHFFFAOYSA-N 443.423 2.628 30 1 IFEF C[C@@H](CN1CCC2(CC1)C(=O)NC[C@H]2c1ccc(F)cc1)NC(=O)C#Cc1ccccc1 198376360 SFJGIYVIEAZRDO-CVDCTZTESA-N 433.527 2.678 30 1 IFEF CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)NCCC1(O)CCCC1 1772628238 SWEFIBLGVPAYBS-UHFFFAOYSA-N 433.516 2.932 30 1 IFEF C=C[C@]1(C)[C@@H](C(=C)C(=O)O)[C@@H](OC(=O)C(C)C)[C@@H]2C(=C)C(=O)O[C@H]1[C@H]2OC(=O)/C(C)=C\C 1857553526 IUPCDZYDECOWEX-RTNHSTRGSA-N 446.496 2.993 30 1 IFEF C=C[C@](C)(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]21C)O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O 2356658393 QVXVVPCDFSDCBD-OHWXJPIISA-N 438.605 2.937 30 1 IFEF CC(C)(O)CN=c1nc(-c2cccc(C(F)(F)F)n2)[nH]c(=Nc2cc(F)cc(C#N)c2)[nH]1 1857765240 MVCBBRZTMZDXPK-UHFFFAOYSA-N 447.396 2.733 30 1 IFEF C=CCC=CCc1csc(C(C)(C)[C@H](O)CC=C[C@](O)(CO)CCNC(=O)OC)n1 2356524964 RLXUGGXKLZEBBM-XMSQKQJNSA-N 438.590 2.872 30 1 IFEF C=C(C)C(=O)O[C@@H]1CC(C)=C[C@H](OC(C)=O)CC(C)=C[C@@H]2OC(=O)C(COC(C)=O)=C21 2356659397 AFMOMFJUJHAVCE-SXLOBPIMSA-N 432.469 2.878 30 1 IFEF CC[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC#N)C(C)(C)C)c1cc(Cl)cc(Cl)c1 299829597 KMOFPYAFCUDHAI-DOTOQJQBSA-N 441.359 2.774 30 1 IFEF C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 36177263 VSZYSMUDXDGEGR-JTQLQIEISA-N 437.390 2.814 30 1 IFEF CCN(CC)C(=O)CN(c1ccc(C)cc1C#N)S(=O)(=O)c1ccc(OC)c(OC)c1 40957746 GSDMVFSJJRFYKW-UHFFFAOYSA-N 445.541 2.948 30 1 IFEF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cccc(C#N)c3[nH]2)C(C)C)cc1 586934742 AOZSXVUHAGPJAZ-IBGZPJMESA-N 425.514 2.746 30 1 IFEF CO[P@](C)(=O)NCCNc1nonc1C(=Nc1ccc(F)c(C(F)(F)F)c1)NO 1857600450 VIBAZFFQGTXEDV-LJAQVGFWSA-N 440.294 2.755 30 1 IFEF CCS(=O)(=O)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3cccc(C#N)c3)cc1)[C@@H]2CO 95874035 NRNIUUYALMVCJX-SGNDLWITSA-N 439.581 2.799 30 1 IFEF C[C@]1(c2ccc(F)cc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)NC(=O)NC1=O 587893943 KVSLRKSYKZBMNG-OAQYLSRUSA-N 448.281 2.898 30 1 IFEF O=C(c1cccnc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2C1 95871367 LGHGVWYOLQGVPK-BFLUCZKCSA-N 443.547 2.825 30 1 IFEF CNS(=O)(=O)c1ccc(OC)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587896479 KJIDGGIOBRPOMM-UHFFFAOYSA-N 441.336 2.621 30 1 IFEF Cc1cc(C)cc(NC(=O)Cc2ccc(/N=C3/N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)c1 9860449 FTSQXTQDVCKPDD-MOPGFXCFSA-N 429.567 2.974 30 3 IFEF COc1ccc(C(=O)NCC(=O)NCC#N)cc1C(=O)Cc1cc(Cl)cc(Cl)c1 299839147 RUEFEOXZMHGOSQ-UHFFFAOYSA-N 434.279 2.797 30 1 IFEF O=C1CSC(=O)N1CCN=Cc1c(O)n(-c2ccc(Cl)cn2)c(=O)c2ccccc12 1857606965 KNFCHRAUKWSOFL-UHFFFAOYSA-N 442.884 2.859 30 1 IFEF C=C1CC[C@H]2[C@@](C)(CO)[C@@H](OC(=O)C(C)=CC)[C@@H](O)C[C@]2(C)[C@@H]1CCC(=CCO)CO 2356681846 HSXUJQHHXAMJKI-CXCWPFDNSA-N 436.589 2.908 30 1 IFEF N#Cc1cc2c3c(ccc2[nH]1)OC[C@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)O3 13726415 FMCRANLYZLAXGN-IBGZPJMESA-N 443.507 2.608 30 1 IFEF COC(=O)[C@]1(CO)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1N=[N+]=[N-] 36375877 GAWJKMUOHGZKGS-WIYYLYMNSA-N 426.429 2.812 30 1 IFEF C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2ccccc2)CC[C@@]3(O)[C@H]1C5 95553703 ICTZOEZBPMQWSH-HJUABUFYSA-N 432.520 2.531 30 1 IFEF O=C(Cc1cccnc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1 95873132 ZYEXGDLWBXQICQ-SLQPCKNISA-N 429.564 2.837 30 1 IFEF N#C/N=C(\NCCCCCCS(=O)(=O)NOCC1CCCCC1)Nc1ccncc1 103247768 WWYUTYWDWTTWRM-UHFFFAOYSA-N 436.582 2.912 30 1 IFEF CCN(CC)CCN/C(=N\C1=NC(=O)C(=O)N1C(C)C)Nc1ccc(Cl)c(Cl)c1 66079794 NVNHXHHENPVCRD-UHFFFAOYSA-N 441.363 2.826 30 1 IFEF O=C1COCC2=C1[C@H](c1ccc(F)c(Br)c1)C1=C(CCCS1(=O)=O)N2 103303445 ZGLWJIUBWJNBLH-HNNXBMFYSA-N 428.279 2.549 30 1 IFEF C[C@@](O)(c1ccc(Nc2nn([C@H]3CC[C@H](O)C[C@@H]3C#N)cc2C(N)=O)cc1)C(F)(F)F 205018347 BHXKIHBIRMIJQZ-IUYNRSMJSA-N 437.422 2.721 30 1 IFEF C=C(C)[C@H](O)CC[C@]1(C)Oc2cc3c(c4c2[C@@H]2[C@H](O4)[C@@](C)(O)CC[C@@H]21)CN(CCO)C3=O 2356816896 DFGYWVNOFLPOGF-XYTIFXDJSA-N 443.540 2.509 30 1 IFEF CN1C(C(=O)N[C@H](C=O)Cc2ccccc2)=Cc2cc(Cl)c(Cl)cc2S1(=O)=O 13864485 REPJVBPQOCSAEZ-AWEZNQCLSA-N 439.320 2.895 30 1 IFEF NS(=O)(=O)c1ccc(C(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 95920738 OHMRMSKDZFRLDB-UHFFFAOYSA-N 432.264 2.532 30 1 IFEF in-vitro C[C@@H](CF)Nc1cc(-n2ccc3cc(C#N)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O 1772600381 CXTYGPJXWDUYRJ-SCLBCKFNSA-N 442.470 2.901 30 1 IFEF C=C1C[C@H](OC(C)=O)[C@@]23C(C(=O)OC)=CCC[C@@H]2[C@@]12C[C@H](c1ccoc1)O[C@H]2O[C@@H]3O 2356332588 HTVMZRDDOHBSER-KSFWRXLCSA-N 430.453 2.790 30 1 IFEF C=CCN[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)OC[C@H]12)OCO3 13473803 HMLOFKVFENHSMW-QWIYEXKTSA-N 439.464 2.890 30 1 IFEF CO/N=C(/C(=O)OC)c1ccccc1CO/N=C/c1c(C)nn(C)c1OCC(F)(F)F 35952118 WIAUKDMUTFXXGC-LQGAIKFQSA-N 442.394 2.744 30 1 IFEF CCOC1=C(Cl)C(=O)C(Nc2ncnc3cc(OCCOC)c(OC)cc23)=CC1=O 36338781 IFOBYXSAANTUKE-UHFFFAOYSA-N 433.848 2.598 30 1 IFEF Cc1nn(-c2ccccc2)c(O)c1/C=N/c1ccc(S(=O)(=O)N2CCOCC2)cc1 104706823 IKTCIGOLDSZZBS-PXLXIMEGSA-N 426.498 2.658 30 1 IFEF N=c1c(Br)c[nH]c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1N 587889649 RFYSUXIXWHNTGO-UHFFFAOYSA-N 428.117 2.856 30 1 IFEF C[C@](CCc1ccc(OCc2nc(C3CCCC3)no2)cc1)(C(=O)NO)S(C)(=O)=O 169686513 RUSLABRKKRYRJF-FQEVSTJZSA-N 437.518 2.548 30 1 IFEF CCOC(=O)C1=C(C)N=C(SCC(=O)OC)[C@@H](C#N)[C@H]1c1ccc(C(=O)OC)cc1 169693220 SEDCWRWYWFETAJ-MAUKXSAKSA-N 430.482 2.852 30 1 IFEF CC1(C)NC(=O)N(CC[C@H](COc2ccc(-c3ccc(C#N)cc3)cc2)N(O)C=O)C1=O 29339693 VKALTFMIUSHHED-LJQANCHMSA-N 436.468 2.541 30 1 IFEF CCCc1[nH]nc2c1[C@@H](c1ccc(OC(=O)N3CCOCC3)c(OC)c1)[C@@H](C#N)C(=N)O2 169690979 FMFCMMHGBUCARP-KDOFPFPSSA-N 439.472 2.843 30 1 IFEF C/C(CCN1CCCc2nc(C)c(C)cc21)=N/O[C@H](C)c1cn([C@@H]2COC[C@@H]2O)nn1 195378871 JLEQORXXZYRQSC-QRECZWKJSA-N 428.537 2.519 30 1 IFEF COc1ccc2[nH]cc(Cn3cc(COc4ccc(/C=C/C(=O)NO)cc4OC)nn3)c2c1 1857762152 RFBNEOPIDVFHNJ-XBXARRHUSA-N 449.467 2.923 30 1 IFEF C#CCSC[C@@H](N)C(=O)NCCCN=c1c2c([nH]c3cc(Cl)ccc13)CCCC2 1911574855 AWSPGHKZBALWLX-GOSISDBHSA-N 431.005 2.801 30 1 IFEF Cc1cc2ccc(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)cc2o1 43015310 MUIMFYHSHPEJNI-IBGZPJMESA-N 436.516 2.583 30 1 IFEF C=CCCOc1ncc(C(=C)O)cc1-c1nc2c(CC)[n+](C3CN(CC)C3)[nH]c2c(=O)[nH]1 103526356 XQNNCUVRTZCFFZ-UHFFFAOYSA-O 437.524 2.523 30 1 IFEF in-vitro O=C(CCCCCCNC(=O)c1cccc(C(O)(c2ccccn2)c2ccccn2)c1)NO 118363338 ZTRSXNAGKPRTCP-UHFFFAOYSA-N 448.523 2.947 30 1 IFEF CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@@H]2O)[C@H](C)C[C@H](C)C(=O)C=C[C@H]1C 2356639127 FSUYLKHEACAPTQ-DRQSWLDSSA-N 439.593 2.851 30 1 IFEF N#Cc1cccc(CN[C@@H]2CO[C@@H]3[C@H](Nc4nccc(-c5cccc(F)c5)n4)CO[C@H]23)c1 2356863503 VGONYJADSPSZCX-SSGKUCQKSA-N 431.471 2.891 30 1 IFEF O=C(O)/C(O)=C/C(=O)c1cc(Cc2cccc(C(=O)O)c2)cn(Cc2ccccc2)c1=O 103003337 RBPIHQJPFVPTDP-MTJSOVHGSA-N 433.416 2.895 30 1 IFEF COc1ccc2ncc(C(=O)N[C@H]3C(C)(C)[C@H](Oc4ccc(C#N)c(C)n4)C3(C)C)n2n1 102970275 ACOVBETWSRFEDO-OYRHEFFESA-N 434.500 2.925 30 1 IFEF CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(F)nc3)n2)CC1 222094986 DMKOABQCGVLKKF-UHFFFAOYSA-N 443.483 2.900 30 1 IFEF CC(C)CON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N([C@@H](C)c3ccccc3)C(=O)[C@@H]12 254005546 FKTMMRPUBKKEBV-CXKLOAEZSA-N 428.529 2.529 30 1 IFEF CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(CN=C(N)N)c2)c(Cl)c1Cl 29346165 VRUKRNDESGUESX-UHFFFAOYSA-N 440.283 2.645 30 1 IFEF Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)cc(C(F)(F)F)nc21 204209001 OODGMAKCVYTGIS-OAHLLOKOSA-N 430.434 2.601 30 1 IFEF C=C1C[C@]23C[C@H]4[C@H]5[C@]67C[C@@H](O)C[C@@]5(C)CN4[C@@H]6[C@H]2[C@@H](OC(=O)C(C)C)[C@H]1[C@@H](OC(C)=O)[C@@H]73 255273469 VPGOXBOVBANQMB-MBKSGWEISA-N 441.568 2.542 30 1 IFEF CC1=C(C(N)=O)[C@H](c2ccc(N(C)C)cc2)N2NC(SCc3ccc(C#N)cc3)=NC2=N1 473134088 BPEWRPVQVOMDAF-FQEVSTJZSA-N 445.552 2.904 30 1 IFEF CON(C)S(=O)(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587896704 UAYZDEKNTOBHPV-UHFFFAOYSA-N 441.336 2.886 30 1 IFEF N=C(N/N=C/c1ccc2c(c1)OCO2)Sc1cc(O)n(-c2ccc(C(=O)O)cc2)c1O 169691458 OMIHMEIEDBIBJR-LSFURLLWSA-N 440.437 2.966 30 1 IFEF CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(C#N)cc3[C@@]23NC(=N)N(C[C@H]2CCCO2)C3=O)C[C@H]1C 473198072 RRWJBJFMOGIAEN-YFVBZTTGSA-N 436.556 2.923 30 1 IFEF C[C@@]12O[C@@H]3C[C@@H](O1)[C@]1(C=O)[C@H]4CC[C@]5(C)[C@H](C6=CCOC6=O)CC[C@]5(O)[C@@H]4CC[C@@]1(C3)O2 2356399047 LTRPAEZAOIYDDB-IGCKQEQKSA-N 444.524 2.643 30 1 IFEF C=C(C)[C@H](CC=C(CC(C)=O)C(=O)OC)C[C@@]1(OC)OC(=CC(C)=O)C=C1C(=O)OC 2356476219 DLDHIXFQQWPAHV-WZONZLPQSA-N 434.485 2.983 30 1 IFEF CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C[C@]1(C)CN 28259372 BNUQHKAIAIJSHX-PGLVWIQMSA-N 436.871 2.615 30 1 IFEF COc1cccc(-c2cn(C)c(=O)c3cc(/C(N)=N/C4CCS(=O)(=O)CC4)sc23)c1 653699464 TWAMSFSFBGEKAM-UHFFFAOYSA-N 445.566 2.558 30 1 IFEF COc1ccc2c(c1OC)[C@](CC#N)(c1nccn1C)N(C(=O)c1ccccc1N)CC2 963145824 OTAZWMDJASMCSR-XMMPIXPASA-N 431.496 2.875 30 1 IFEF CC1(C)C(=O)C=C[C@@]2(C)C1=C(O)C(=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=C[C@H](O)OC3=O)C[C@@H]3O[C@]312 2356764962 CPMCNKDHOFJOKA-PEZOSEGBSA-N 440.492 2.544 30 1 IFEF O=C(CNc1ccc(Cl)cc1)N[C@]1(CO)CSC2=C1C(=O)c1ccccc1C2=O 473115929 VUMYIQRWFXDLBF-OAQYLSRUSA-N 428.897 2.679 30 1 IFEF CCOC(=O)c1nn(C(=O)CCn2nc(C)c(Br)c2C)c(OCC)c1C#N 587875829 KELOGJMOKOHWEV-UHFFFAOYSA-N 438.282 2.637 30 1 IFEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(N)c([N+](=O)[O-])c1 587877327 DXXUEUMMLPLWEI-UHFFFAOYSA-N 436.251 2.981 30 1 IFEF CC(=O)Oc1c(C)c(OC(C)=O)c2c(c1C(C)=O)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C 105385660 ZTSNAABDQLWRKQ-JOCHJYFZSA-N 428.393 2.566 30 1 IFEF N#C[C@H](Cc1ccc(-c2cnn(CC3CCOCC3)c2)s1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 169708975 DEHMWSJVEVFYAC-ZBPHCFQXSA-N 439.585 2.730 30 1 IFEF COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1[C@H]1N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963510304 PMJGLFIVXGEFNC-LAUBAEHRSA-N 439.317 2.697 30 1 IFEF CC(=O)OC[C@@H]1[C@]2(C)C3=C[C@H](c4ccoc4)C[C@@H]3O[C@@H]2[C@@H]2OC(=O)[C@@H]3C=CC(=O)[C@@]1(C)[C@H]32 2356708109 DYUYDCZJFSICQV-KWVFUDFNSA-N 438.476 2.963 30 1 IFEF CC(=O)OC[C@@H](OC(C)=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 255202420 CKVHJZLCOPFWFB-MJBQJVBVSA-N 448.556 2.715 30 1 IFEF CC(C)[C@H](NC(=O)[C@]1(C)CSC(c2cscn2)=N1)C(=O)OC/C=C/CCS 169353894 KLXKRJHOGYDAJZ-CRPWZZHVSA-N 427.617 2.955 30 1 IFEF CCC[C@@H]1O[C@@H]2C[C@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 888075774 VOVIALXJUBGFJZ-YHNWTYOKSA-N 430.541 2.717 30 1 IFEF CC[C@H](C)CC(=O)O[C@@H]1C=C2C(COC(C)=O)=CO[C@H](OC(=O)C=C(C)C)[C@@H]2[C@]12CO2 2356436386 KLQIXIQHWLZXBE-VZPPLHMBSA-N 434.485 2.972 30 1 IFEF Cc1cc(C)n(N/C=C(\Nn2c(C)cc(C)c(C#N)c2=O)c2ccccc2)c(=O)c1C#N 72118694 BBBRZODPVYTKHQ-HMAPJEAMSA-N 426.480 2.773 30 1 IFEF C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@@H](CN3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)C(=O)O[C@@H]1C2 103944803 OPYGUEHXILVUGD-MLHRZGQRSA-N 438.568 2.794 30 1 IFEF COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@]21N[C@@H](N)N(Cc2ncco2)C1=O 1772576141 POBQRQXGRWMUBH-OODADGDHSA-N 446.551 2.637 30 1 IFEF COc1ccc(N2C3=C(C(=O)CC(C)(C)C3)[C@]3(O)C(=O)c4ccccc4[C@]23O)cc1OC 299857265 FCNYXHDKXHNGEY-LOSJGSFVSA-N 435.476 2.940 30 1 IFEF CS(=O)(=O)Nc1cccc(-n2c(=NCc3ccc(C#N)cc3)[nH]c3ccccc3c2=O)c1 1857568155 JDJHZTKDBPVKRD-UHFFFAOYSA-N 445.504 2.663 30 1 IFEF COc1ccc(CN2C(=O)c3ccccc3[C@H](C=NNc3nc(C)cc(O)n3)C2=O)cc1 1857609541 IHZSGMDGRHDUSF-IBGZPJMESA-N 431.452 2.863 30 1 IFEF C#CCOc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3ccc(F)cc3)CCC[C@H]2O)cc1 15672076 VBRNCODDPFEERO-NHCUHLMSSA-N 425.460 2.625 30 1 IFEF biogenic CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CC1CC1)O2 95871884 YPQAGKNPQGULSC-KGVIQGDOSA-N 441.572 2.568 30 1 IFEF O=C(O)CNC(=O)c1ccc(NC(=S)N/N=C/c2cccc(Br)c2)cc1 96921912 CGYKNEWDMMPRSP-AWQFTUOYSA-N 435.303 2.584 30 1 IFEF CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(C[C@H]2CCCO2)C3=O)C[C@H]1C 143445830 RRWJBJFMOGIAEN-HVVJEGBZSA-N 436.556 2.713 30 1 IFEF NC(=O)c1cccc(C(=O)N[C@H](C(=O)NO)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)c1 1857556066 SHXWHFXOPYSVOB-IBGZPJMESA-N 443.381 2.846 30 1 IFEF CN=c1[nH]c(Nc2cnc(C#N)c(O[C@@H]3CCCNC3)c2)ncc1-c1cccc(OC)c1 1857610621 QPJVWBGROWXSIX-GOSISDBHSA-N 431.500 2.757 30 1 IFEF Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cc(F)cc(F)c1)C1=C(C[C@@H](c3ccco3)CC1=O)N2 43015191 NCKMJQCOKVJNKJ-ZMZPIMSZSA-N 439.418 2.913 30 1 IFEF C=CCNCCS(=O)(=O)c1cccc(Nc2ncc(-c3ccc(OC)nc3)cn2)c1 84731368 RDOYVTMEYOPQJI-UHFFFAOYSA-N 425.514 2.840 30 1 IFEF C[C@H]1C[C@]2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(CCC(F)(F)F)C3=O)C[C@@H](C)[C@@H]1O 149615854 TWOJWVVVMMLJCW-ZRTIADCHSA-N 434.462 2.832 30 1 IFEF C=C[C@@]1(C)C[C@@H](O)[C@H]2[C@](C)(O1)[C@@H](O)[C@@H](OC(C)=O)[C@H]1C(C)(C)CC[C@@H](OC(C)=O)[C@@]12C 238753980 CMNOUGDSKTYQBQ-MKJKKJNJSA-N 438.561 2.768 30 1 IFEF O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CN(P(=O)(O)O)C/C1=C\c1ccc([N+](=O)[O-])cc1 64526963 ZCOSBICSRCCJDF-KAVGSWPWSA-N 445.324 2.947 30 1 IFEF COc1ccccc1NC(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO 95866246 PMXRCYBEGYOBAS-SLSDLSHTSA-N 445.519 2.660 30 1 IFEF COCC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)NC4CCCC4)C[C@H]23)cc1 95877260 LNDCJTLPGUEJLJ-WXFUMESZSA-N 425.573 2.561 30 1 IFEF CN1CCN(c2nc(CO[C@H](c3ccc(C#N)cc3)c3cncn3C)ccc2C#N)CC1 13489595 BZPUIQDRTMTNME-HSZRJFAPSA-N 427.512 2.616 30 1 IFEF N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)C[C@H](C(N)=O)O5)CC3)c2c1 13582554 URVHPPHCKCBHLS-RUZDIDTESA-N 443.551 2.973 30 1 IFEF CCCCCCCCSC[S@@](=O)C[C@H](C)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O 43226689 JCIKHRDKLSEILJ-DTWFEPPLSA-N 443.635 2.689 30 1 IFEF CCCc1[nH]nc2c1[C@H](c1ccc(OC(=O)N3CCOCC3)c(OC)c1)[C@@H](C#N)C(=N)O2 169690980 FMFCMMHGBUCARP-RDTXWAMCSA-N 439.472 2.843 30 1 IFEF C[S@@](=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cc1 219313206 SDOAKBZNSFVUJC-DUCLBIMQSA-N 425.529 2.921 30 1 IFEF Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(F)(F)F)n2CCO3)no1 473229046 LSYXZWWXBFXXMI-FQEVSTJZSA-N 446.385 2.616 30 1 IFEF CCOc1ccc(NC(=O)/C(=N\NC(C)(C)C)[C@@H]2C(=O)Nc3ccccc3[S@]2=O)cc1 5834821 ORMFPHAIBARLKU-GXFNYGJRSA-N 442.541 2.896 30 1 IFEF Cc1cc(COc2ccc(NC(=O)[C@H]3CNCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1 13587727 BZSVSBCWCXTKOM-SFTDATJTSA-N 434.496 2.792 30 1 IFEF COC1CN(C2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)C1 219274300 AYLUFDYTQDJQEQ-UHFFFAOYSA-N 426.496 2.747 30 1 IFEF N#C[C@@H]1CCN(Cc2cc(F)ccn2)C[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1 220734492 UGFVEJPIOWBAFB-VBKZILBWSA-N 437.454 2.986 30 1 IFEF N#Cc1nc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c2nc1C#N 587158444 YLASRFHPJOIAKO-UHFFFAOYSA-N 439.208 2.833 30 1 IFEF NS(=O)(=O)c1cc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1 587892635 BKRNDIFEJXZNCL-UHFFFAOYSA-N 433.263 2.629 30 1 IFEF COC(=O)C1=CC(=O)[C@H](OC(C)=O)[C@@H]2[C@]1(C)CC[C@@H]1C(=O)O[C@@H](c3ccoc3)C[C@@]12C 2356486236 KLIYEWBCXJFOSK-CURMLSJDSA-N 430.453 2.920 30 1 IFEF CCO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(OC(C)C)cc2)CC1 28824260 JWFSEOYJEMMADT-DHRITJCHSA-N 427.509 2.571 30 1 IFEF CCNC[C@@](O)(CCCCCCC[C@H](CC=O)C[C@@H]1CC[C@@H](O)[C@H](C)N1)CC(=O)O 85488225 RJKNKXNEVQQTTH-UKPGDCENSA-N 428.614 2.629 30 1 IFEF biogenic,in-vitro CCCCCCCCCCCCOCc1cn([C@H]2C[C@H](N)[C@@H](CO)O2)c(=O)[nH]c1=O 96917257 CSUCKKHSVQETJV-XUVXKRRUSA-N 425.570 2.581 30 1 IFEF COC1=CC(=C/C=C2\C=C(N3CCN(CCO)CC3)c3ccccc3N2C)C=C(OC)C1=O 1772639448 GKIFOJGSBRQHFB-AWQFTUOYSA-N 449.551 2.541 30 1 IFEF O=C1C(C2=N[C@@H](C(=O)O)[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)=C(O)c2ccccc21 18085077 IKQRYDBQZGXJIW-CKEIUWERSA-N 436.807 2.519 30 1 IFEF CCCN/C(O)=N/S(=O)(=O)c1ccc(-n2nc(-c3ccc(C)cc3)ccc2=O)cc1 42965547 AWEFVRQHBLPBGS-UHFFFAOYSA-N 426.498 2.810 30 1 IFEF Cn1nccc1Cn1c(C(N)=O)nc2c1C1CC(C1)c1cc(F)c(C#CC(C)(C)O)cc1-2 215772798 XEVZFTJSODSLQZ-UHFFFAOYSA-N 433.487 2.667 30 1 IFEF COC1=CC(=O)c2cc(C3=C(O)/C(=C(\C(=O)O)c4ccc(O)cc4)OC3=O)ccc2C1=O 238747449 KCIVFFGRDAOYNR-DYTRJAOYSA-N 434.356 2.623 30 1 IFEF O=C1[C@@H]2Cc3nc[nH]c3[C@H](c3cc(C#Cc4ccccc4)cs3)N2C(=O)[C@@H]2CCCN12 963215809 NBOBXHQYYDGSQZ-IPJJNNNSSA-N 428.517 2.718 30 1 IFEF C=C1c2ccoc2C[C@@H]2[C@@H]1[C@H](O)[C@H](OC(C)=O)[C@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@@]21C 2356420609 IHXOABPCUNFFPZ-MYEDJQKOSA-N 432.513 2.877 30 1 IFEF CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccc(F)cc23)C(=O)O)cc1 35849377 QOGALZKFHQFSHT-HXUWFJFHSA-N 430.457 2.683 30 1 IFEF COC(=O)c1ccc2[nH]c(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C(=O)OC)cc35)cc2c1 49113492 LMVOLPMCDMCTKT-YEBMWUKDSA-N 445.431 2.563 30 1 IFEF CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)CCC)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95708954 QHWLIZCWAQDHMN-IPJJNNNSSA-N 436.618 2.949 30 1 IFEF CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)N4CCN(C)CC4)c3)ncc2C#N)s1 103291561 ROGLCZFAMZYZJO-UHFFFAOYSA-N 448.556 2.953 30 1 IFEF CCn1c(=O)c(=O)[nH]c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(F)cc21 587895695 JOXFSDSQVCRVFK-UHFFFAOYSA-N 448.281 2.866 30 1 IFEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)N2CCNCC2)c(Cl)c1 587919400 NMUSIEBDBXTUHQ-UHFFFAOYSA-N 425.337 2.996 30 1 IFEF CNCCOC(=O)C=C1CC[C@@H]2[C@H]([C@H](O)C[C@@H]3[C@](C)(C=O)[C@H](OC(C)=O)CC[C@@]32C)[C@H]1C 2356654954 QYQUUOBOLMCJEA-BCVVCFPQSA-N 449.588 2.656 30 1 IFEF CC(=O)O[C@]1(C)C(=O)C2=CN(CCO)C(C=CC(C)=C[C@@H](C)[C@H](C)O)=CC2=C(Cl)C1=O 2356816743 DEJPZRICRUJCQX-HUYGQZFBSA-N 449.931 2.548 30 1 IFEF CN1CCN(c2cccc(CCNC(=O)c3cnc(C#N)nc3NCC(C)(C)C)c2)CC1 14972098 LCGRTAPRJZMTIT-UHFFFAOYSA-N 435.576 2.531 30 1 IFEF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@H]1CN(C)Cc1ccncc1 95726507 PZOVVHZKRXAXNY-JXQFQVJHSA-N 448.567 2.590 30 1 IFEF C=CCN1C(=NC#N)N(CC=C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 13779349 UWSGDQAIOBOUMX-NGSHPTGOSA-N 430.552 2.757 30 1 IFEF CC[C@@H](C)C(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@H]43)[C@@H]1C2(C)C 31489953 UTWPUNYNNNYPEZ-VGJACPFLSA-N 432.557 2.556 30 1 IFEF CC(C)C[C@H](NC(=O)NCc1cn(C(c2ccccc2)c2ccccc2)nn1)C(=O)NO 1857636994 DETSZXRBPPVAMN-FQEVSTJZSA-N 436.516 2.635 30 1 IFEF CC(C)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C=C/c1ccc(C(=O)NO)cc1 1857756849 OUODPQHERQFWEM-FQTAANOTSA-N 448.523 2.800 30 1 IFEF C=CCn1c(=O)ccn(Cc2ccccc2OCC(=O)Nc2ccccc2Cl)c1=O 299857989 PIKVXZHLPFBQRG-UHFFFAOYSA-N 425.872 2.915 30 1 IFEF C=C(CCC(=O)OC)[C@H](O)Cc1c(O)cc2c(c1O)C(=O)C[C@H](c1ccc(O)cc1)O2 2356445033 RZYFKQQLSKFQSO-VQIMIIECSA-N 428.437 2.923 30 1 IFEF C=C1C[C@H](OC(=O)C(=CCOC(C)=O)COC(C)=O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2C(C)=CC[C@H]12 2356592920 PNORYAPFGPETGD-OQEHDIDLSA-N 444.480 2.591 30 1 IFEF COc1ccc([C@H]2C3=C(NN/C3=C3\C=CC=CC3=O)C(=O)N2Cc2ccco2)cc1OC 103756690 HITLOZDWPOFJTA-HWYOBBEWSA-N 431.448 2.691 30 3 IFEF O=C(CC1CC1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@@H]2C1 95797277 KVYFFHXHDYUNDP-FXSPECFOSA-N 432.495 2.523 30 1 IFEF CCCCCc1noc(COc2ccc(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)cc2)n1 169686558 QRLGJWSDGWXIIZ-FQEVSTJZSA-N 439.534 2.623 30 1 IFEF COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OCCCCCCC(=O)NO 1772611545 DKUPBSXMAALRQE-VAWYXSNFSA-N 446.500 2.867 30 1 IFEF CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H]2O[C@H](OC)C[C@@H]2C[C@H](C)C(=O)C=CC(C)=C[C@H]1CO 2356527839 OLYODQNVRZWTDC-DMOKOGQSSA-N 438.561 2.793 30 1 IFEF C=C1C[C@]2(O)[C@@]3(C)CCC(=O)C(C)(C)C3=C(O)C(=O)[C@@]2(C)[C@@H]2C(=O)O[C@H](C)C(=O)[C@@]12C 35997869 BSUMMOUMVQVPGZ-VSFXBCNKSA-N 430.497 2.611 30 1 IFEF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCC(=O)NO)cc1)C(=O)Nc1ccccc1 72142775 QGUVBIVCDWNFOP-SFHVURJKSA-N 429.473 2.645 30 1 IFEF N#Cc1ccc(CN(Cc2ccc(C#N)cc2)[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)cc1 87664192 KYUWKQJYRDWDHU-GOTSBHOMSA-N 431.565 2.696 30 1 IFEF O=C(CC1CC1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#Cc3ccc(F)cc3)cc1)[C@@H]2CO 95798110 XPRXVHRXPFAXOR-UMFSSWHCSA-N 432.495 2.523 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cn2ncnc2c(Br)n1 587890735 BYBDAYJOXMAGSY-UHFFFAOYSA-N 439.100 2.904 30 1 IFEF CN1C(C(=O)/C=C/c2cn(-c3ccccc3F)nn2)=C(O)c2ccccc2S1(=O)=O 653771365 BHFCLFUIRPDWNV-ZHACJKMWSA-N 426.429 2.550 30 1 IFEF CC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccc(OC)cc23)C(=O)O)cc1 40976004 QBMRYLHKTSDMJW-NRFANRHFSA-N 442.493 2.553 30 1 IFEF COCC#Cc1cc([C@@]2(c3ccc(OC(F)F)c(C)c3)NC(=N)N(C)C2=O)ccc1F 64512023 UUDUVLNYHIGWDK-JOCHJYFZSA-N 431.414 2.973 30 1 IFEF O=C(C1CCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCc4ccccc4)cc3)[C@@H]2C1 95797668 GZGLUPGNNREEHK-BFLUCZKCSA-N 428.532 2.578 30 1 IFEF O=C1C(=O)c2ccccc2C2=C1[C@@]1(C(=O)Nc3c(C(F)(F)F)cccc31)N1NN=NC1=N2 1857572853 XIMCLPMSNGKUEF-IBGZPJMESA-N 438.325 2.587 30 1 IFEF C=C1CC[C@]2(O)OC(=O)C(C)=C2[C@@H]2[C@@H]1[C@]13O[C@]1(C[C@H](C)[C@@H]3OC(=O)[C@H](C)CC)[C@H]1O[C@]21C 2356855807 RTKJTFDVRXWHAS-LUXQJOLPSA-N 444.524 2.807 30 1 IFEF O=C(OCCCS)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1COc2ccccc2O1 13586971 XKEYABKITNPJQY-RXVVDRJESA-N 440.521 2.898 30 1 IFEF CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CN(Cc2cccc(C#N)c2)CCO1 27706276 JFPUDWVZCIJBJR-KRWDZBQOSA-N 428.920 2.823 30 1 IFEF COC(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)c3cc4cc([N+](=O)[O-])ccc4[nH]3)C[C@H]3C[C@]123 49113127 NJJYQRVLRFJPMA-RKFFSXRUSA-N 432.392 2.685 30 1 IFEF COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CCCNC(=O)/C(=N/O)C(C)=O)CC2 146128545 MOULLNQTKFTHBN-QPQMVVSWSA-N 439.512 2.577 30 1 IFEF C=CC[N@+]12CC[C@@]34c5cc(OC)c(OC)cc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54 253643299 AONOIOROLLXNKA-HGNZUVRXSA-N 435.544 2.811 30 1 IFEF C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@]12CO[C@H](OC(=O)CCC)[C@@H]1C(C)(C)[C@H](O)C[C@H]2OC3=O 2356670814 DGAPJQWHVOEYLN-PLXNEHKASA-N 432.513 2.546 30 1 IFEF CC=CC=CC=CC1=CC2=C(Cl)C(=O)[C@](C)(OC(=O)C[C@H](O)C[C@@H](C)O)C(=O)C2=CN1 2356710664 NCHVDWWMGYMNEG-GTAYFMOCSA-N 447.915 2.514 30 1 IFEF O=C(NC1CCCC1)[C@@H]1C[C@H](O)[C@H](O)[C@H]2NC(=Nc3cccc4ccccc34)S[C@@H]12 2356804258 ABBUEIXKTSHLDW-VLQCVTHLSA-N 425.554 2.701 30 1 IFEF O=C1C(C2=N[C@@H](C(=O)O)[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]23)=C(O)c2ccccc21 101929916 IKQRYDBQZGXJIW-GRDNDAEWSA-N 436.807 2.519 30 1 IFEF COc1ccc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CSCC3)c(OC)c1OC 222041024 CJMBVEPXEFQCGM-WSDLNYQXSA-N 445.545 2.574 30 1 IFEF COc1cnc(NC(=O)c2cnc(-n3ncc4cc(C#N)cnc43)cc2NC(C)C)cn1 1772588471 VVTJFOKYJXPFLI-UHFFFAOYSA-N 429.444 2.558 30 1 IFEF N#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n([C@@H]5CCOc6c(F)cccc65)c4n3)c2c1 49032227 XJWGKOBGZZIMAU-QGZVFWFLSA-N 427.399 2.841 30 1 IFEF COc1cc2nc(COCCOCCOS(=O)(=O)c3ccc(C)cc3)[nH]c2cc1F 586957925 FXCOWSHIZXGYEC-UHFFFAOYSA-N 438.477 2.958 30 1 IFEF CCCCO[C@H]1C[C@H](C(=O)NCCC#N)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 82199183 GTWKEEFKMKJUQW-WMLDXEAASA-N 437.924 2.787 30 1 IFEF N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(Cc2cnccn2)CC1 219282535 IUDFEIAXHQMTJJ-UHFFFAOYSA-N 434.479 2.560 30 1 IFEF C=C1[C@@H]2CC[C@@H](C2)[C@]12N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)Cc1ccccc12 963687621 PDBIWXVQQYMCOC-NWBMIHTMSA-N 432.520 2.900 30 1 IFEF CC1(C)c2cc(N3CCN(S(C)(=O)=O)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21 71341097 KNNQVOYZNULLOT-UHFFFAOYSA-N 448.548 2.991 30 1 IFEF CS(=O)(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C#N)c1 587895416 CXPDSJSISOQGRB-UHFFFAOYSA-N 436.320 2.947 30 1 IFEF C#CCOC(=O)C[C@H]1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3cc(C)nc(C)c3)cc21 1857635671 KRBBCTJWOGIIFL-HXUWFJFHSA-N 430.460 2.755 30 1 IFEF CCCCC#Cc1c(N)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)nc1OCC 40576316 ZYFFJSSVAHFYNG-UHFFFAOYSA-N 429.542 2.938 30 1 IFEF Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cc(F)cc(F)c1)C1=C(C[C@H](c3ccco3)CC1=O)N2 43015181 NCKMJQCOKVJNKJ-BBATYDOGSA-N 439.418 2.913 30 1 IFEF O=C(C1CCCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@H]2C1 95866825 NEISCXVYFLTMJD-DGWZTRNLSA-N 446.522 2.913 30 1 IFEF C[C@H](C#N)Oc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)nc1 220651680 VPRCCPHSNCWWDN-ZDYJSIIZSA-N 445.401 2.958 30 1 IFEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](C3=C[C@H](O)OC3=O)CC(=O)[C@H]21 2356621903 UNNDUJZAXNGVNN-UQDWKSTNSA-N 442.552 2.968 30 1 IFEF COc1ccccc1NC(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1 95866221 PMXRCYBEGYOBAS-WRALFONMSA-N 445.519 2.660 30 1 IFEF COC(OC)C(=O)NCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883921 DRTAQUCLOVFJCB-UHFFFAOYSA-N 449.334 2.939 30 1 IFEF CN=c1[nH]c(Nc2cnc(C#N)c(O[C@H]3CCCNC3)c2)ncc1-c1cccc(OC)c1 1857610622 QPJVWBGROWXSIX-SFHVURJKSA-N 431.500 2.757 30 1 IFEF C=CCC(CC=C)(C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC 29236838 DFGIMYUXEBBKPA-PMACEKPBSA-N 429.561 2.766 30 1 IFEF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@H]1CN(C)C 95712805 CFTRXLOSJAAWIY-YYDVJCTNSA-N 448.629 2.949 30 1 IFEF CCS(=O)(=O)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3cccc(C#N)c3)cc1)[C@@H]2CO 95874030 NRNIUUYALMVCJX-TZRRMPRUSA-N 439.581 2.799 30 1 IFEF C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23[C@H](O)[C@H](O)[C@@H]2C(C)=C[C@H](C)C[C@@H]4O[C@@H]1[C@@H]3[C@@H]42 2356325065 MLMRFXVBCDFIAD-OYFZQPTCSA-N 449.591 2.874 30 1 IFEF COC1=C(c2ccc(OC)c(OC)c2)O[C@@H]2C(OC)=C(OC)C(OC)=C(OC)[C@@H]2C1=O 2356429628 BZRKQVXROVBXCW-KSSFIOAISA-N 434.441 2.625 30 1 IFEF CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@]12CO2 195471076 QKRIPMSYZDZZOI-RSFSFSNISA-N 430.582 2.606 30 1 IFEF CN1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)ccc2C1=O 219317313 DYVYDWKPJKXISA-USKVXJDGSA-N 432.499 2.770 30 1 IFEF CN1C(=O)[C@H]([N+](=O)[O-])[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587578389 QNTYJWLXVBWSSI-AVCGJXAMSA-N 432.388 2.871 30 1 IFEF C[C@@]1(c2ccc(F)cc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)NC(=O)NC1=O 587893942 KVSLRKSYKZBMNG-NRFANRHFSA-N 448.281 2.898 30 1 IFEF COC(=O)CSCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 2356745856 AIJFMQZZYUFIQB-NMFXVLGJSA-N 448.581 2.904 30 1 IFEF COC(=O)c1nc(NC(C)=O)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880968 DICHMDZEBAJVLZ-UHFFFAOYSA-N 434.279 2.844 30 1 IFEF Cc1ccccc1N=C1N[C@@H]2C[C@H](F)[C@H](N(C)C(=O)/C=C/CN(C)C)C[C@H]2n2cncc21 914431280 KJDBCEWMSRFWQY-UNEFIIPKSA-N 438.551 2.859 30 1 IFEF C=C1C[C@]23C=CC(=O)[C@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@H]2C[C@@H]1C[C@@H]3O 100307008 KCPPASJQWABQQM-FPJTYMDBSA-N 441.480 2.993 30 1 IFEF in-vitro CC(C)NC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CCN1CCOCC1 473104319 PDTIGQGNOQYHJW-UHFFFAOYSA-N 427.501 2.698 30 1 IFEF CC(=O)O[C@H]1C[C@H]2C(C)(C)C=C[C@@H](OC(C)=O)[C@]2(C)[C@@H]2C[C@H]3OC(=O)C(C)=C3[C@H]3O[C@]123 2356637643 ZHVJRNZAMURVAT-JAJQYNCASA-N 430.497 2.871 30 1 IFEF C=CC(C)(C)[C@@]12C[C@]3(O)C(=O)O[C@@H](CC(C)C)C(=O)N3[C@@H]1N(C(C)=O)c1ccccc12 34842884 KQOPIDROORHFNV-RYSNXRDVSA-N 426.513 2.722 30 1 IFEF COc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1C(=O)NCC#N 49014177 OGYJYBMWSHOXRO-UHFFFAOYSA-N 444.495 2.986 30 1 IFEF COC(=O)C1CCN(/C(=N\O)c2cccnc2Oc2cccc(N3CCOCC3)c2)CC1 72182591 YKHDXJHHEWHCMC-DAFNUICNSA-N 440.500 2.731 30 1 IFEF O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1 95871374 YORUPHVPWNKMQH-ZDXQCDESSA-N 433.483 2.790 30 1 IFEF N#Cc1nc(NCc2cccc(C3=C[C@H]4NC=C[C@H]4C=C3)c2)c2ncn(CCCO)c2n1 101660138 YNVGSIYSVHWJLB-YLJYHZDGSA-N 425.496 2.747 30 1 IFEF CC(C)CCO[C@@H]1C=CC(=O)[C@@H](Cn2cc(CCn3cc(-c4ccccc4)nn3)nn2)O1 169353718 MPQIOTAWBDNRDW-PKTZIBPZSA-N 436.516 2.692 30 1 IFEF N#Cc1c[nH]c2c(cnn2-c2ccccc2)c1=NCCCCNS(=O)(=O)c1ccccc1 653817196 WZOTXLWXVNJKPI-UHFFFAOYSA-N 446.536 2.885 30 1 IFEF COc1cc2c(cc1OC)[C@@]1(COC(CN3CCCCC3)=CC1=O)NCC21CCOCC1 963181662 AMUCKFHJXAWQCC-RUZDIDTESA-N 442.556 2.520 30 1 IFEF CCOC(=O)N1C/C(=C\c2ccc(C(=N)N)cc2)C(=O)/C(=C/c2ccc(C(=N)N)cc2)C1 13803391 TWZIVIWYTGUGQA-AYKLPDECSA-N 431.496 2.763 30 1 IFEF C[C@@H]1CN(Cc2ccc(CC(=O)N3CCC(Oc4ccc(C#N)cc4)CC3)cc2)CCN1 34849792 NQGYIRXTTSSLLV-HXUWFJFHSA-N 432.568 2.964 30 1 IFEF C#CCn1cc(C(=O)N[C@H](CC(=O)NC2CCCC2)c2ccccc2)c(=O)c2cccnc21 43021641 CMLSOQHOCNWOQS-JOCHJYFZSA-N 442.519 2.950 30 1 IFEF CN1CCC(N(C)/C(=N\O)c2cccnc2Oc2cccc(N3CCOCC3)c2)CC1 72184562 ZWBFHRGMVAPCAO-LVWGJNHUSA-N 425.533 2.872 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncc(N2CCOCC2)nc1Cl 587888927 DNRQWDSXQXSRPG-UHFFFAOYSA-N 439.730 2.984 30 1 IFEF C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)NC(=N)O[C@H]2[C@@H]1OCC2(F)F 1857554186 RWLYKIWWXMZEIF-TXPKVOOTSA-N 431.374 2.517 30 1 IFEF C=C1C[C@]23C[C@H]4[C@H]5[C@]6(C)C[C@H](O)C[C@]57[C@H]2[C@H](OC(C)=O)[C@@H]1[C@@H](OC(=O)C(C)C)[C@@H]3[C@H]7N4C6 2356589244 VPGOXBOVBANQMB-IVAQCIPDSA-N 441.568 2.542 30 1 IFEF C=C1[C@@H]2C[C@H](OC(C)=O)C3=C[C@@H](CC(C)=CC4=C[C@@](C)(C(=O)O4)[C@@H]2O[C@H]1OC)OC3=O 2356801662 QUEKAVYFBIDUDJ-CKNHPIMTSA-N 430.453 2.501 30 1 IFEF Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@@](O)(c2ccccc2)c2cccnc2)CC1 13833204 IGDPZQCLVSGOAP-AZGAKELHSA-N 441.535 2.820 30 1 IFEF CC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccc(F)cc23)C(=O)O)cc1 35849375 QOGALZKFHQFSHT-FQEVSTJZSA-N 430.457 2.683 30 1 IFEF CCCCCCCCCCCCC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)c(=O)[nH]c1=O 43562133 XWMKHGVOJXUGIA-NXLVEIQXSA-N 438.540 2.788 30 1 IFEF C=CC(C)(C)c1[nH]c2ccc(C[C@H](O)C(C)(C)OC)cc2c1C[C@@H]1NC(=O)[C@H](C)NC1=O 299857546 FKTMIKDIGGZXRC-GKCIPKSASA-N 441.572 2.506 30 1 IFEF CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c2c1 587262529 WDHAWHNAFSIAAM-UHFFFAOYSA-N 444.469 2.650 30 1 IFEF C#CCNC(=O)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCc2ccc(CO)cc2)O1 13656421 GJSLLADTHYEUIV-YADARESESA-N 445.471 2.965 30 3 IFEF CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)CCC)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95708956 QHWLIZCWAQDHMN-JQVVWYNYSA-N 436.618 2.949 30 1 IFEF C[C@@H](O)C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)Nc4ccccc4)C[C@H]23)cc1 95877006 ONYAVZAYLWWDRV-KXMWUTRISA-N 433.552 2.876 30 1 IFEF O=C1/C(=N\n2c(CCc3ccccc3)n[nH]c2=S)c2ccccc2N1CN1CCOCC1 103169287 GRQIWKHIGJFMOB-QLYXXIJNSA-N 448.552 2.615 30 1 IFEF CS(=O)(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)s2)cc1 169708950 YEWAFSVOTWRMHX-QOIOWGMHSA-N 429.567 2.510 30 1 IFEF C=C1C(=O)[C@]23[C@@H](OC(C)=O)[C@@H]1C[C@@H](OC(C)=O)[C@H]2[C@@]12CCC[C@@](C)(COC1)[C@H]2C[C@H]3OC 504739907 OTAAGBPKAGIQGL-WTGYJGNGSA-N 446.540 2.853 30 1 IFEF biogenic CC(C)(CC#Cc1c(Cl)c2c(Cl)cc(C(N)=O)nc2n1[C@H]1CCCNC1)C(N)=O 1857588262 VUSIBGXJGOLGIN-NSHDSACASA-N 436.343 2.620 30 1 IFEF O=C(NO)[C@@H](Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccc(Br)cc1 603722 WJFADFOFCRGJHM-GOSISDBHSA-N 449.326 2.997 30 1 IFEF in-vivo COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@@]21N=C(N)N(C[C@@H]2CCO2)C1=O 169700469 AJGBQGCTFZZUBM-YOPWREROSA-N 433.552 2.721 30 1 IFEF C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(=O)C(C)C)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12 523042095 GOFRQGLUPQJGNY-TUIHBWDJSA-N 448.512 2.639 30 1 IFEF biogenic N#Cc1nc(Cl)cc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c12 586943303 ZSOIXOSFNJCKPO-UHFFFAOYSA-N 432.712 2.785 30 1 IFEF CC[C@H](C)C(=O)O[C@]12C[C@H](C)[C@]3(O)[C@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@H]34)[C@@H]1C2(C)C 2356538895 UTWPUNYNNNYPEZ-DMUCTEGHSA-N 432.557 2.556 30 1 IFEF CN(C)c1ccc(CN(CCCNCCCCN)C(=O)CCCCCCC(=O)NO)cc1 29052472 QAUFUBUHMOIWCR-UHFFFAOYSA-N 449.640 2.646 30 1 IFEF C=C1C[C@@H](OC(=O)/C(=C/CO)COC(=O)/C(C)=C\C)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(C)=CC[C@@H]12 238753426 XZUPRNIANOZBMY-NRDPCMIWSA-N 442.508 2.966 30 1 IFEF COCCn1cc([C@]2(c3ccccc3O)CC(=O)c3cc(C)cc(N)c3O2)cc(C#N)c1=O 587398874 IWHGRWNSNBMIHD-VWLOTQADSA-N 445.475 2.872 30 1 IFEF CNS(=O)(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c1 587895907 GHRITXFRNYRRNO-UHFFFAOYSA-N 425.337 2.920 30 1 IFEF CC1(C)OB(c2ccc3c(c2)[C@]2(CCO3)N[C@H](C(=O)O)Cc3cccc(F)c32)OC1(C)C 962906537 YNDCITDFOPDLRD-UUOWRZLLSA-N 439.292 2.750 30 1 IFEF C=C1CC[C@H](C(C)C)[C@@H]2[C@@H]1[C@H]1O[C@H]2[C@](C)(OC(C)=O)CC[C@H](OC(C)=O)[C@](C)(O)[C@@H]1O 2356853903 RKNQWBAASSKBBV-UGCGHZSLSA-N 438.561 2.768 30 1 IFEF O=C(N[C@@H]1Cc2ccccc2[C@H]2CCC[C@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1 26482396 RIWRWPXUDHZKIO-NCYKPQTJSA-N 438.549 2.775 30 1 IFEF N#Cc1c(N2CCN(c3cccc(C(F)(F)F)c3)CC2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] 101972697 JXUMIZLSVDQFOR-UHFFFAOYSA-N 449.820 2.977 30 1 IFEF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(C#N)cn3)c2)c2cnc(N)nc21 169686156 NCMBFMKXLIAUJF-UHFFFAOYSA-N 440.467 2.668 30 1 IFEF N#Cc1cc(Cl)c2nc(-c3nn(CC(=O)O)cc3I)[nH]c2c1 587184456 BYVXRGNDRJKPDE-UHFFFAOYSA-N 427.589 2.641 30 1 IFEF CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)NC[C@@H](F)[C@@H](O)C(C)C 1772587862 ZVCPDKYBRFNEPS-XLIONFOSSA-N 439.495 2.592 30 1 IFEF CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CN(Cc2ccccc2C#N)CCO1 27711541 UIXDAGYLDZNAHG-KRWDZBQOSA-N 428.920 2.823 30 1 IFEF COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(n2)C(=O)C(NC=O)=CC3=O)n1 45392605 IMTDYPLURZRDBA-UHFFFAOYSA-N 426.388 2.574 30 1 IFEF C=C1C(=O)[C@@]23C(=O)[C@@H]4OC[C@]5(C=CCC(C)(C)[C@@H]45)[C@@H]2CC[C@@H]1[C@H]3OC(=O)c1ccncn1 1911572230 XALXPEXRIGGLBE-DYYHEIJTSA-N 434.492 2.724 30 1 IFEF COc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)cc(OC)c1 13491933 FLJLPPYUZKFFLM-CMJOXMDJSA-N 428.485 2.667 30 1 IFEF CC1(C)C(=O)C=C[C@@]2(C)C1=C(O)C(=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=C[C@@H](O)OC3=O)C[C@@H]3O[C@]312 2356764961 CPMCNKDHOFJOKA-HYFARWFHSA-N 440.492 2.544 30 1 IFEF C/C(CCN1CCCc2nc(C)c(C)cc21)=N\O[C@H](C)c1cn([C@@H]2COC[C@@H]2O)nn1 8582363 JLEQORXXZYRQSC-UKDXNMHMSA-N 428.537 2.519 30 1 IFEF C[C@@H](NC(=O)Cc1ccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)c1ccccc1 9860460 YSSRYQXLQDZDLL-CCKFTAQKSA-N 429.567 2.596 30 1 IFEF O=C(NO)c1ccccc1S(=O)(=O)N1CC[C@@H](Oc2ccc(C(F)(F)F)cc2)C1 26675499 LGHHCGQENBRXEW-CQSZACIVSA-N 430.404 2.666 30 1 IFEF C[C@@H](O)[C@H](C(=O)NO)N1Cc2cc(-c3ccc(C#Cc4ccccc4)cc3)ccc2C1=O 66066210 AAHKRPJUJSRJCK-MZNJEOGPSA-N 426.472 2.964 30 1 IFEF O=C(Nc1ccccc1F)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1 95869521 YQVKXFCAOYWMFO-CQOQZXRMSA-N 433.483 2.790 30 1 IFEF C=CC(=O)N1CCC(n2cc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1 222824480 FXNCSORTIDLEQF-UHFFFAOYSA-N 431.496 2.780 30 1 IFEF CC(C)Oc1ncc(-c2nc(-c3cc(F)c(OC[C@H](N)CO)cc3Cl)no2)cc1C#N 653714198 RKYAMWUBLAJPCN-CYBMUJFWSA-N 447.854 2.948 30 1 IFEF C=CCN[C]1NC2=C(C[C@]3(C)CC[C@H]([C@H](C)C(=O)N4CCN(C)CC4)[C@H](O)[C@H]3[C@@H]2C)S1 2356820257 ALHBJJBVRQKMNF-TYNPDJOYSA-N 447.669 2.600 30 1 IFEF O=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2[nH]c(-c3ccccc3)nc2c1 13797777 HXTKAAOSFRMCEF-OAQYLSRUSA-N 448.504 2.851 30 1 IFEF CO[C@@H]1[C@@H](C)C[C@@]2(Cc3ccc(C#N)cc3[C@]23NC(=N)N(Cc2ccncn2)C3=O)C[C@H]1C 473214407 LTLVFITWDXOWJL-KWHCIPQXSA-N 444.539 2.734 30 1 IFEF COCCN1C(=O)CC[C@H](c2nc3nc(C#N)c(C#N)nc3[nH]2)[C@H]1c1ccccc1Cl 587063285 SHVJTOYZUKFEQB-SCLBCKFNSA-N 435.875 2.843 30 1 IFEF C[C@]12CC[C@H]3[C@@H](CC[C@@]45C[C@H]6C[C@@H](O[C@@H](O6)O4)[C@]35C=O)[C@]1(O)CC[C@@H]2c1ccc(=O)oc1 2356765698 JOXNMSMDEQEGKG-YKEYKGSJSA-N 442.508 2.890 30 1 IFEF COc1ccccc1CC/N=C(\N)Nc1nc(-c2csc(CNC(C)=O)n2)cs1 13558607 QUEFOCYBVWWTRE-UHFFFAOYSA-N 430.559 2.881 30 1 IFEF CC(C)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12 27987040 JWYNJSOQVDLZNK-UTKZUKDTSA-N 445.516 2.536 30 1 IFEF CC(=O)C1=C(O)C=C2Oc3c4c(cc(O)c3[C@]2(C)C1=O)O[C@](C)(c1ccccc1)NC4=O 40935730 FYOYVLXMWPZKPL-DNQXCXABSA-N 433.416 2.905 30 1 IFEF CC(=O)N1CCN(C(=O)c2cnc(N3C[C@@H](C)C[C@@H](C)C3)nc2-c2ccc(C#N)cc2)CC1 82158650 PEFFFKATHIGEQB-HDICACEKSA-N 446.555 2.802 30 1 IFEF C=C1[C@@H](O)C[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@](C)(O)[C@@H](OC(C)=O)CC[C@@](C)(OC(C)=O)[C@@H]2O1 238788864 CTJSBYKSXKTLNF-RKWRRXNDSA-N 438.561 2.768 30 1 IFEF CC(=O)N1CCN(c2ncc(C(=O)N[C@@H]3CCCC[C@H]3C)c(-c3ccc(C#N)cc3)n2)CC1 82159988 ICFLHHWAOSXKST-VGOFRKELSA-N 446.555 2.992 30 1 IFEF COc1nc(Nc2ccc(C#N)c(OCC=C(C)C)c2)nc(OCCN2CCOCC2)n1 96911486 NCVKKTGQDWREFC-UHFFFAOYSA-N 440.504 2.551 30 1 IFEF O=C(c1ccncc1/N=C(\O)c1nc(C2CC2)ccc1Nc1cncnc1)N1CC[C@H](O)C1 149512770 ZNFGLVDGXURDMA-INIZCTEOSA-N 445.483 2.731 30 1 IFEF C=C(C)C(=O)OCC1=C([C@H](C)CCCOC(C)=O)[C@H](OC(C)=O)[C@@H]2C(=C)C(=O)O[C@@H]2C1 2356451894 VPJMROMQABPDGC-NDKINLCJSA-N 434.485 2.815 30 1 IFEF C#CCN(CCCOc1ccccc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 84670438 KNRJDHJHBCKHAE-QHCPKHFHSA-N 426.467 2.848 30 1 IFEF N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(Cc2cccnc2)CC1 222099833 UYOSVQOOBXCODU-UHFFFAOYSA-N 434.479 2.560 30 1 IFEF CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(C#N)cc3[C@@]23NC(=N)N(CCC2COC2)C3=O)C[C@H]1C 473198133 XKBCAKDBQRZNQK-MHGOHZRUSA-N 436.556 2.780 30 1 IFEF Cn1c(SCCCN2C[C@@H]3CCN(c4ccccc4C#N)[C@@H]3C2)nnc1-c1cnccn1 653725033 QYAPJFAWWAJNJA-GHTZIAJQSA-N 446.584 2.837 30 1 IFEF Cc1ccc(S(=O)(=O)N/N=C/c2cc3c(cc2[N+](=O)[O-])N[C@@H](CNC(C)C)CC3)cc1 29394171 VZNSSFVDXPKNIY-BYWZACNXSA-N 445.545 2.940 30 1 IFEF O=C(c1ccncc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CCC3CCCC3)cc1)[C@@H]2CO 95664879 ZDXFPYIYOSJHPH-RMTZWNOUSA-N 443.547 2.825 30 1 IFEF CC(C)(C#N)c1cc(C(=O)Nc2c[nH]c(=O)c(-c3ccnc(N4CCOCC4)c3)c2)ccn1 220700433 PTQWLEFABJSRKO-UHFFFAOYSA-N 444.495 2.722 30 1 IFEF CC(C)CO/N=C1\C[C@H](O)[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N([C@@H](C)c3ccccc3)C(=O)[C@@H]12 195489136 FKTMMRPUBKKEBV-UCMQYMHZSA-N 428.529 2.529 30 1 IFEF COc1ccn2c(C(=O)N[C@H]3C(C)(C)[C@H](Oc4ccc(C#N)c(C)n4)C3(C)C)cnc2n1 299816232 VCEXHZLXIULNFH-MXVIHJGJSA-N 434.500 2.925 30 1 IFEF CCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 1857536530 ALINSFFSOAHJII-LSJJRCJASA-N 448.531 2.857 30 1 IFEF Nc1ccc2c(c1)CN(S(=O)(=O)c1ccc(-c3ccc(F)cc3)cc1)[C@@H](C(=O)NO)C2 3821650 BYJSIHNQXBCYBX-OAQYLSRUSA-N 441.484 2.696 30 1 IFEF C[C@H](O)C#Cc1ccc([C@@H]2[C@H]3CN(C(=O)c4ccc(F)cc4)CCCCN3[C@H]2CO)cc1 95873480 AVDDILSFBLOXQV-LVEBQJTPSA-N 436.527 2.623 30 1 IFEF C=CCc1cc(OC)c(O[C@H](CO)[C@H](O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 196655835 OESQERKJPOLEIL-NHCUHLMSSA-N 434.485 2.931 30 1 IFEF CC(C)CON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N([C@H](C)c3ccccc3)C(=O)[C@H]12 254005544 FKTMMRPUBKKEBV-BIDYMQCBSA-N 428.529 2.529 30 1 IFEF C#Cc1ccc([C@@H]2C=C(C(=O)N3CCOCC3)O[C@H](OCc3ccc(CO)cc3)C2)cc1 12482604 NHCXHFGXCVHIRV-NOZRDPDXSA-N 433.504 2.950 30 3 IFEF COC1=CC=C/C(=C\NNc2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)C1=O 13119218 IFOJMFJPPLXHAQ-DTQAZKPQSA-N 430.472 2.887 30 3 IFEF COC(=O)N(C)[C@@H](CC(=O)N1CCN([C@@H](C#N)c2cccnc2C)CC1)c1ccccc1 13833253 KCNFJCRMUHVBER-VXKWHMMOSA-N 435.528 2.929 30 1 IFEF C=C1[C@H]2CC[C@@]3(C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]3C2)[C@H]1O 49055530 FHLUNOXZZMCXBM-GFZIYMICSA-N 441.480 2.993 30 1 IFEF in-vitro C=C[C@]1(C)C=C2C(=O)C(O)=C3[C@](C)(COC(C)=O)[C@H](OC(C)=O)C[C@@H]4C[C@]34[C@@]2(O)CC1 2356743079 AIFYKUFNNUBOSA-LZJNASKDSA-N 430.497 2.936 30 1 IFEF COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)NCCC#N)c1 82209624 GZLCNGYJYZZXJF-PZJWPPBQSA-N 443.544 2.914 30 1 IFEF CS(=O)(=O)c1cccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)c1 95561542 IHQXTCNWACYBMJ-IBGZPJMESA-N 427.530 2.746 30 1 IFEF O=C(Nc1ccccc1F)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1 95869526 YQVKXFCAOYWMFO-WMTXJRDZSA-N 433.483 2.790 30 1 IFEF C=C(C)[C@H]1CC[C@@]2(O)C(=O)O[C@@H](CC(C)=Cc3cc(C(=O)OC)c(o3)C1)[C@H]2OC(C)=O 2356594332 QLIZJLIWTZJOJS-JSXJTULDSA-N 432.469 2.976 30 1 IFEF C[C@]1(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)Cc1cccc2ccccc12 61898120 VRZVDUNAWKWQJY-XMMPIXPASA-N 447.516 2.750 30 3 IFEF O=C(N[C@H]1Cc2ccccc2[C@H]2CCC[C@H](C(=O)O)N2C1=O)[C@H](S)Cc1ccccc1 28021984 RIWRWPXUDHZKIO-DOIPELPJSA-N 438.549 2.775 30 1 IFEF CC1(C)CC[C@@H](O)[C@@]2(C)[C@H]1[C@H]1C[C@](C)(C#CCCC(=O)O1)[C@]2(O)CCC1=CC(=O)OC1 85542349 XEHOIKIJMIGFJG-HPLKUZNISA-N 430.541 2.903 30 1 IFEF biogenic,in-vitro O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2ccc(-n3cnnn3)cc2[nH]1 587089245 MYGQOGIEUPAHTL-UHFFFAOYSA-N 430.215 2.621 30 1 IFEF CN(C)S(=O)(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587896120 LGOSCHOYAJXUNB-UHFFFAOYSA-N 425.337 2.954 30 1 IFEF CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C 1857569162 HTJFRKHNCHTUNL-WIDHOSKQSA-N 438.948 2.714 30 1 IFEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)CC(C)=CC[C@H](OC(C)=O)C(C)=CC[C@H](O)[C@]1(C)O[C@H]21 2356541026 DQOVBYCKEDMWMR-BWLHVXTHSA-N 448.512 2.543 30 1 IFEF C=CC/C=C\Cc1csc(C(C)(C)[C@H](O)C/C=C/[C@](O)(CO)CCNC(=O)OC)n1 34642679 RLXUGGXKLZEBBM-AHJSVCEWSA-N 438.590 2.872 30 1 IFEF N#Cc1ccccc1Oc1ncnc(N2CCC(Oc3ncc(F)c(N)n3)CC2)c1F 49034065 RBGDSRFSQFCMIQ-UHFFFAOYSA-N 425.399 2.839 30 1 IFEF C[C@H](O)C#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(C(=O)c4cccc(F)c4)C[C@@H]23)cc1 95875181 IZBXPEVARCFFTA-PAWHMVCQSA-N 436.527 2.623 30 1 IFEF C=C1[C@H](O)[C@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@H]1CC3 169356531 FHLUNOXZZMCXBM-UXRZGSDSSA-N 441.480 2.993 30 1 IFEF O=C(c1ccccc1)c1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1 13797728 KVMNMFKBWZIOKY-OAQYLSRUSA-N 436.489 2.539 30 1 IFEF CNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C 26292874 VZUMDYFAZYINJW-NHCUHLMSSA-N 425.529 2.685 30 1 IFEF Cc1cc(OCC#N)cnc1C(=O)Nc1ccc(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1 226069196 MMDXGDIVCRQYFS-CMPZQBNXSA-N 445.401 2.878 30 1 IFEF Cc1cc(CN2C(=N)N[C@]3(C2=O)c2cc(C#N)ccc2C[C@]32C[C@H](C)[C@@H](O)[C@H](C)C2)ccn1 473198557 NGEOZBVZQJWSEI-GVUNJYFSSA-N 443.551 2.993 30 1 IFEF C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)CCNC(=N)N)c1ccnc2ccc(OC)cc12 653718815 MWYIGIFBIWKALR-RUHLTRSKSA-N 437.544 2.597 30 1 IFEF Cc1ccc(S(=O)(=O)/N=C(\O)[C@@]2(C)CCN2C(=O)COc2ccc(Cl)cc2)nc1 61906705 MKSOFZARGHLRFP-LJQANCHMSA-N 437.905 2.759 30 3 IFEF Cc1ccc(S(=O)(=O)/N=C(\O)N2CCC(Nc3nccc(C(F)(F)F)n3)CC2)cc1 1048321 LXSPVFKAVFKDIF-UHFFFAOYSA-N 443.451 2.983 30 1 IFEF N#Cc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CCCC5)C[C@@H]34)cc2)cc1 95797757 KPVMOVGGDQJZPM-ARNLJNQMSA-N 429.520 2.913 30 1 IFEF C[C@](O)(c1ccc(Nc2nn([C@H]3CC[C@@H](O)C[C@@H]3C#N)cc2C(N)=O)cc1)C(F)(F)F 221879308 BHXKIHBIRMIJQZ-XBSWOTBGSA-N 437.422 2.721 30 1 IFEF C=C[C@@](C)(CCC=C(C)C)O[C@H]1O[C@H](COC(=O)[C@@H](C)CC)[C@H](O)[C@@H](O)[C@@H]1OC(C)=O 2356678739 RKHVHPLYSACKRB-SAIJPIEJSA-N 442.549 2.662 30 1 IFEF CSC=CC(=O)O[C@@H]1C[C@](C)(O)C(=O)CC[C@]2(C)O[C@@H]2[C@H](OC(C)=O)[C@@H]1C(C)C 2356733693 PETOZMLBLGBQEC-RKIRTABUSA-N 428.547 2.640 30 1 IFEF CC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)CCN(C1CC1)CC2)C(=O)NC1(C#N)CC1 113632325 ZJMNNURDJNZLHH-KRWDZBQOSA-N 437.535 2.623 30 1 IFEF Cn1c(=O)oc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)ccc21 219297068 HSOUISMKPAKWDA-SUWCGCSTSA-N 434.471 2.629 30 1 IFEF C=C1C[C@]23C[C@H]4[C@H]5[C@]6(C)C[C@H](O)C[C@]57[C@H]2[C@H](OC(C)=O)[C@@H]1[C@H](OC(=O)C(C)C)[C@@H]3[C@H]7N4C6 2356589245 VPGOXBOVBANQMB-KUJBQMJYSA-N 441.568 2.542 30 1 IFEF O=C(NC1=C(N2CCOCC2)C(=O)c2ccccc2C1=O)c1ccc(Br)cc1 169303626 IWWSHKVEFXHAID-UHFFFAOYSA-N 441.281 2.802 30 1 IFEF CC1(C)Cc2c(C#N)c([S@](=O)CCc3ccccc3)nc(N3CCOCC3)c2CO1 219503753 BNMIOJOEXKRCEL-SSEXGKCCSA-N 425.554 2.991 30 1 IFEF C=C[C@@](C)(CCC=C(C)C)O[C@H]1O[C@H](COC(=O)C(C)=CC)[C@H](O)[C@@H](O)[C@@H]1OC(C)=O 2356544579 UPNKNNIPZSHPKK-OBGHECQKSA-N 440.533 2.582 30 1 IFEF C[C@]12C=CC(=O)[C@@]3(C)[C@H]1[C@@H](OC2)[C@@H](O)[C@@]1(C)[C@]24O[C@H]2C[C@@H](c2ccoc2)[C@@]4(C)C[C@@H]2O[C@@]231 2356726111 XKZCOSQVKYJAFZ-URSFMNGOSA-N 438.520 2.999 30 1 IFEF COC(=O)[C@](O)(C[C@@H]1C(=O)C(=C(O)[C@@H]2[C@H](C)C=C[C@@H]3CCCC[C@H]32)C(=O)N1C)C(C)C 2356846491 OOKXMRDAXRRXJF-LLIISAINSA-N 433.545 2.787 30 1 IFEF O=C1c2ncc3c(c(CCCN4CCOCC4)cn3Cc3ccc(F)cc3)c2CCN1O 71317465 QQFMRMVTVGJBNW-UHFFFAOYSA-N 438.503 2.876 30 1 IFEF CC(=O)N1CCN(c2ncc(C(=O)N[C@H]3CCCC[C@H]3C)c(-c3ccc(C#N)cc3)n2)CC1 82159986 ICFLHHWAOSXKST-VGSWGCGISA-N 446.555 2.992 30 1 IFEF C[C@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@H]1C(=O)c1c(O)c([C@@]2(O)C=CC(=O)CC2)cn(O)c1=O 2356792920 GYLHMOAJBSMIAM-XRGXSCGQSA-N 427.497 2.955 30 1 IFEF O=C(N[C@H](Cc1ccccc1)/C(CCC(=O)N1CCC[C@H]1C(=O)O)=N/O)c1ccccc1 28098663 PNJGXGZUEYIKJG-IGWNHQODSA-N 437.496 2.714 30 1 IFEF NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2[C@H]1SC(=Nc1ccc(Cl)cc1)N2Cc1ccc(F)cc1 2356508668 NBWGAFSZNPLOBJ-BCYZHJNNSA-N 449.935 2.680 30 1 IFEF COc1ccc(Cc2nc(/N=C3/C(=O)N(C)C(=O)N3C)n(C)c2Cc2ccc(O)cc2)cc1 14611941 VGUYRAKOXCXVOH-QLYXXIJNSA-N 447.495 2.870 30 1 IFEF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2cc(C#CCC3CCCC3)ccc2S1(=O)=O 95712811 CFTRXLOSJAAWIY-MSYCTHLASA-N 448.629 2.949 30 1 IFEF CCC(=O)O[C@@H]1C[C@]2(C)[C@@H](O)CC[C@H]2C2=C1[C@]1(C)c3c(coc3C2=O)C(=O)O[C@@H]1COC 3946012 WVFPGSZMUCKPKZ-GAOXGZQTSA-N 444.480 2.718 30 1 IFEF Cc1ccc(C(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC=O)C2=O)cc1O 73137866 FSVYSKHBFBZFOQ-QHCPKHFHSA-N 427.460 2.840 30 1 IFEF CS(=O)(=O)c1ccc(CN2C[C@H](F)[C@H](OCc3nc4ccc(C#N)cc4[nH]3)C2)cc1 2356307724 NQDPVMRYVIHEIT-FXAWDEMLSA-N 428.489 2.577 30 1 IFEF C=C1c2ccoc2C[C@@H]2[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(O)C(C)(C)CC[C@@H](O)[C@@]21C 2356489899 NYVWCBLDDFGOIT-RNWBXIJJSA-N 432.513 2.877 30 1 IFEF C[C@@]12C[C@@]34C=CC(=O)[C@](C)(CCC(=O)Nc5c(O)ccc(C(N)=O)c5O)[C@@H]3[C@@H](C[C@H]1C4)O2 2356712689 KUDPXYYGDAJFNU-GMBLXMNASA-N 440.496 2.634 30 1 IFEF CCC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95715962 WGTDVTZBAFFSMW-SELNLUPBSA-N 449.551 2.570 30 1 IFEF NS(=O)(=O)c1ccc(N2C(=O)CC/C2=C\C(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 1911581613 OEBVTZIBUCAURG-ZRDIBKRKSA-N 435.845 2.789 30 1 IFEF CC=CC=CC=CC1=CC2=C(Cl)C(=O)[C@](C)(OC(=O)C[C@@H](O)C[C@@H](C)O)C(=O)C2=CN1 2356710665 NCHVDWWMGYMNEG-KKAKJJSRSA-N 447.915 2.514 30 1 IFEF CC(=O)OC[C@H](OC(C)=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 255202418 CKVHJZLCOPFWFB-DWKSCWABSA-N 448.556 2.715 30 1 IFEF CC(=O)O[C@H]1C[C@H]2C(=O)C=C3[C@H](CC[C@]4(C)[C@@H](C(C)=O)CC[C@@]34O)[C@@]2(C)C[C@@H]1OC(C)=O 255259679 PPQOLCWGCYDGMD-OZJJEIIJSA-N 446.540 2.922 30 1 IFEF NC(=O)c1cccc(C(=O)N[C@@H](C(=O)NO)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)c1 1857556067 SHXWHFXOPYSVOB-LJQANCHMSA-N 443.381 2.846 30 1 IFEF CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)[C@H](O)C[C@@]21C 1857569164 HTJFRKHNCHTUNL-XGIDNMABSA-N 438.948 2.714 30 1 IFEF CC(=O)c1ccc(N2CCN(C(=O)c3cc(C#N)ccc3N3CCOCC3)CC2)c(F)c1 40429440 UIOCFWCJDKQTSI-UHFFFAOYSA-N 436.487 2.699 30 1 IFEF CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@@H](CO)N(C(=O)C4CCOCC4)[C@H]3C#N)cc2)cc1 95897559 SYQAUPMKPHFFIG-VXNXHJTFSA-N 447.535 2.661 30 1 IFEF CCc1ncnc(-c2ccc(C(=O)N3CCOCC3)c(OC)c2)c1C#Cc1ccc(N)nc1 148243278 JJLZRHJTVRPEMF-UHFFFAOYSA-N 443.507 2.564 30 1 IFEF CC(C)(CS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)N[C@H](C#N)CC(N)=O 1857554363 XJJYQRYIFBUHRL-KRWDZBQOSA-N 447.944 2.691 30 1 IFEF O=C(O)CCN1C(=O)[C@@H](NC(=O)[C@@H](CS)Cc2ccccc2)CCc2ccccc21 29478538 QHBPFNHEJJZWMW-MOPGFXCFSA-N 426.538 2.714 30 1 IFEF CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)C1CCC1)O2 95715174 XNJVHKPIQZIVJK-NPPFBWRTSA-N 441.572 2.568 30 1 IFEF N#Cc1nc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2nc1C#N 587107560 BTQXQJRHALTHTR-ZDUSSCGKSA-N 447.402 2.641 30 1 IFEF CNCNc1cc(CCC(C)=CC[C@@]23O[C@]2(C(=O)OC)C(=O)c2ccccc2C3=O)ccn1 2356294395 UFMYCMKMLHCDRK-DQEYMECFSA-N 449.507 2.699 30 1 IFEF C=C[C@](C)(CCC=C(C)C)O[C@H]1O[C@H](COC(=O)C(C)=CC)[C@H](O)[C@@H](O)[C@@H]1OC(C)=O 2356544581 UPNKNNIPZSHPKK-PCSPUAFNSA-N 440.533 2.582 30 1 IFEF CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95701771 WFKYUKXJYAJZHC-YYDVJCTNSA-N 448.629 2.805 30 1 IFEF C[C@](CCc1ccc(OCc2nc(-c3ccccc3)no2)cc1)(C(=O)NO)S(C)(=O)=O 169686583 XXMNHQITVWYEEM-NRFANRHFSA-N 445.497 2.557 30 1 IFEF COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@@]21N=C(N)N(C[C@H]2CCO2)C1=O 169700470 AJGBQGCTFZZUBM-MYUJALSNSA-N 433.552 2.721 30 1 IFEF Cc1cc(COc2ccc(C(=O)N[C@@H]3CC(=O)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1 3817630 QZMMDSUYRAUHCK-RBBKRZOGSA-N 433.464 2.705 30 1 IFEF O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](CS)Cc2ccccc2)CS[C@@H]1c1ccccc1 26287813 ZRXYQWSANXCOEH-KGVIQGDOSA-N 444.578 2.619 30 1 IFEF CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccc(C)cc23)C(=O)O)cc1 38225899 SFVPXERGVLDWIS-OAQYLSRUSA-N 426.494 2.853 30 1 IFEF in-vivo COc1ccnc(N/C(O)=N/S(=O)(=O)c2cc(NC(=O)C(C)(C)C)ccc2Cl)n1 73280322 NPDPWDRJHKOLMK-UHFFFAOYSA-N 441.897 2.838 30 1 IFEF CC(=O)OCC1=C2C(=O)N(Cc3ccc(F)c(Cl)c3)C(=O)C2=C(O)C(=O)[C@H]1C(C)C 473081265 BGJVZIADLFKTBR-HNNXBMFYSA-N 435.835 2.875 30 1 IFEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)OC)[C@H](OC(C)=O)[C@H](OC(=O)C(C)=CC)[C@@H]12 2356525039 UHWAWGCDKJMSNN-FUMNGEBKSA-N 432.469 2.733 30 1 IFEF CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCO3)[C@@H]1c1ccccn1 104014114 SXDOGFKZECVMRH-MRJHHRETSA-N 437.496 2.964 30 3 IFEF CCOC(=O)[C@@H](CS)NC(=O)[C@H]1CCCN1C(=O)[C@@H](C)c1ccc(CC(C)C)cc1 28642702 UAODFZQNTNWKTN-PWIZWCRZSA-N 434.602 2.957 30 1 IFEF O=C(c1cccnc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCC4CCCC4)cc3)[C@H]2C1 95871340 LGHGVWYOLQGVPK-DGWZTRNLSA-N 443.547 2.825 30 1 IFEF C[C@H](O)C#Cc1ccc([C@H]2[C@H]3CN(C(=O)c4cccc(F)c4)CCCCN3[C@H]2CO)cc1 95875172 IZBXPEVARCFFTA-PVUOONDNSA-N 436.527 2.623 30 1 IFEF COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N3CCc4nc[nH]c4C3)C[C@@H]1C)C2=O 2356509498 RFUINDZTIAMICY-SAHAZLINSA-N 443.887 2.945 30 1 IFEF CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2csc(N3CCN(CCO)CC3)n2)c1 82061783 VCROSGQHINLBPR-FQEVSTJZSA-N 441.601 2.694 30 1 IFEF C/C(=N\NC(=S)Nc1ccc(C(=O)NCC(=O)O)cc1)c1ccc(Br)cc1 96921917 FXPMNMHWEQSHPA-SSDVNMTOSA-N 449.330 2.974 30 1 IFEF CCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C 1857536528 ALINSFFSOAHJII-DEXYCNDYSA-N 448.531 2.857 30 1 IFEF C=CCNC(=O)N[C@@H]1[C@@H](C(=O)OCC[Si](C)(C)C)[C@@H]2CC(=O)[C@@H]1c1cc(O)ccc12 195134090 IXUZLHJYTICRRL-GTAWCEEGSA-N 430.577 2.897 30 1 IFEF CC(=O)O[C@@H]1C#C/C=C\C#CC[C@H]2C(=O)N(C(=O)NCCc3cccc4ccccc34)[C@H]12 29063321 DQDVUNAZQPWFOT-KKPWMFGWSA-N 426.472 2.817 30 1 IFEF C=C(C)[C@@H]1Cc2c(cc(O)c3c2O[C@H]2[C@@H](O)Oc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1 34294301 RMAYNNFCPNGTQW-LJQJNQQPSA-N 426.421 2.727 30 1 IFEF CCc1ccc(-c2ccc(COC(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)cc1 169348311 BGFWJGPPFAUVSP-VXKWHMMOSA-N 448.523 2.901 30 1 IFEF COCCNC(=O)C[C@@H]1C[C@H](C(C)C)[C@H](CNS(=O)(=O)c2cccc(C#N)c2)C=C1C 2356305428 VXRODCJUVOZNFW-JAXLGGSGSA-N 447.601 2.844 30 1 IFEF C#CCOc1ccc(C(=O)N[C@H]2CN(C(=O)Nc3ccc(F)cc3)CCC[C@H]2O)cc1 2356862511 VBRNCODDPFEERO-LEWJYISDSA-N 425.460 2.625 30 1 IFEF O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCSCC1 26994471 JSYMSOFUKLCCMS-UHFFFAOYSA-N 426.491 2.668 30 1 IFEF CCO/N=C(\C)c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](Cn4ccnn4)OC(=O)N32)cn1 96907358 AGDKXCWXNNQINC-LNLODEDTSA-N 434.456 2.887 30 1 IFEF CC1(C)CC[C@H](O)[C@]2(C)[C@@H]1[C@H]1C[C@@](C)(C#CCCC(=O)O1)[C@]2(O)CCC1=CC(=O)OC1 2356371206 XEHOIKIJMIGFJG-BMNIRNCYSA-N 430.541 2.903 30 1 IFEF C=C(C)[C@H](O)CC[C@]1(C)[C@@H](O)C=C(CO)C(=O)C(=CC(C)=O)[C@H]1C=COC(=O)C=C(C)C 2356437152 IPRGISIXZIYESP-APDHKMKFSA-N 446.540 2.727 30 1 IFEF Cc1ccc(O)c(/C=N/NC(=S)NN=C2C(=O)Nc3ccc(Br)cc32)c1 1772585836 APQWWIQPTPTXAR-UFWORHAWSA-N 432.303 2.618 30 1 IFEF C=NCN=C(Cl)c1cnn(CC(=O)N2CCN(c3ccc(Cl)c(OC)c3)CC2)c1 2356559121 YCYKKXQGWYIHEW-UHFFFAOYSA-N 437.331 2.537 30 1 IFEF N#CCCN(CCC#N)c1ccc(/C=C2\N=C(c3ccccc3)N(NC(N)=S)C2=O)cc1 5582268 YDSRLMSBKPGEGR-SILNSSARSA-N 443.536 2.698 30 1 IFEF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccn2)Oc2ncc(C#CC3CC3)cc2C1=O 95725889 KGZAQRCUJDLPFK-YDIMBITNSA-N 448.567 2.590 30 1 IFEF N#Cc1nc2nc(-c3sccc3S(=O)(=O)Nc3ccc(F)cc3)[nH]c2nc1C#N 587168199 VDTBCZYSYAUJNU-UHFFFAOYSA-N 425.430 2.765 30 1 IFEF CCCCCCCC(=O)OC[C@H](O)Cn1cc(CN2CCN(c3ccccc3)CC2)nn1 73198141 URWKZRLHWQNRCI-HSZRJFAPSA-N 443.592 2.865 30 1 IFEF C[C@H](O)C#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(C(=O)Nc4ccccc4)C[C@@H]23)cc1 95877011 ONYAVZAYLWWDRV-YUSVDLJSSA-N 433.552 2.876 30 1 IFEF Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](C#N)CC3)C2)c2cc(C(F)(F)F)ccc21 101448253 YMWLGNDIOUYMFZ-SAZUREKKSA-N 434.466 2.887 30 1 IFEF CC1(C)C(=O)C=C[C@]2(C)C1=C(O)C(=O)[C@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)O[C@H]3O)C[C@H]3O[C@]132 685935351 PTNACZVTCIXURY-IZZFNSANSA-N 440.492 2.544 30 1 IFEF biogenic,in-vitro C[C@@H](O)[C@H](C(=O)NO)N1Cc2cc(C#Cc3cccc(-c4ccccc4)c3)ccc2C1=O 66066566 APCRICKLDKEDMG-MZNJEOGPSA-N 426.472 2.964 30 1 IFEF C[C@H](Nc1ncnc(N)c1C#N)C1=Nc2cccc(F)c2S(=O)(=O)N1c1ccccc1 1857540332 ZMJWRMWUYMAFAD-LBPRGKRZSA-N 437.460 2.809 30 1 IFEF C=CC[C@@]12C[C@H](OC)[C@H](OC(C)=O)[C@@](OC)([C@H](c3cc(OC)c4c(c3)OCO4)[C@@H]1C)[C@H]2O 2356337762 BXYAGWZSLYCQHT-SVFBXAQFSA-N 448.512 2.816 30 1 IFEF C=CCNC(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(C=Cc4ccc(O)cc4)cc3C(=O)N2C1 2356865518 WCAUXLLTNFNNQK-UWJYYQICSA-N 432.480 2.583 30 1 IFEF CCOc1cccc(/C=N/c2cccc(B3OC[C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]4O3)c2)c1O 653888051 PLPRLUVCOYPSQW-HEGWPXSVSA-N 439.273 2.529 30 1 IFEF C=CC/C=C/Cc1csc(C(C)(C)[C@H](O)C/C=C/[C@@](O)(CO)CCNC(=O)OC)n1 34773628 RLXUGGXKLZEBBM-YPDMEPKTSA-N 438.590 2.872 30 1 IFEF CCC#CCOC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccccc2)n1 82071179 IJTBRDOEOCFHJV-GOSISDBHSA-N 445.566 2.692 30 1 IFEF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2cc(-c3ccc(C#N)cc3)ccc2S1(=O)=O 95715628 AITITTTZVZVJLM-JLHGSKIFSA-N 443.569 2.555 30 1 IFEF C=C(C)C(=O)O[C@@H]1[C@@H]2C(=C)C(=O)O[C@@H]2[C@H](OC(=O)C(C)=CC)[C@H](C)[C@@H]2C=CC(=O)[C@]21C 2356661413 ADYQFXXSOZNASE-JLFYULRLSA-N 428.481 2.861 30 1 IFEF C=CCOC(=O)C1=C(C)N=C(SCC(=O)NC(=O)OCC)[C@@H](C#N)[C@H]1c1cccnc1 36032930 LOXOPNPMPYEXEY-MAUKXSAKSA-N 442.497 2.726 30 1 IFEF CCCCc1ccc(C(=O)N[C@H](CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)O)nc1 36185290 PMFOZQDOEGBRKY-WOJBJXKFSA-N 443.569 2.655 30 1 IFEF O=c1nc(OC[C@H]2COCCO2)cc2n1CCc1cc(C#CCNc3ccccc3)ccc1-2 142970180 YHSONAVIPVCZDX-JOCHJYFZSA-N 443.503 2.724 30 1 IFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2ccc(N3CCOCC3)nn12 587890329 AQVSQKAYVMIWOC-UHFFFAOYSA-N 444.322 2.583 30 1 IFEF CC(=O)NS(=O)(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587896680 STRYPBIYSBJSAV-UHFFFAOYSA-N 439.320 2.529 30 1 IFEF CC1(C)C(=O)C=C[C@@]2(C)C1=C(O)C(=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)O[C@H]3O)C[C@@H]3O[C@]312 2356709138 PTNACZVTCIXURY-YPGINMABSA-N 440.492 2.544 30 1 IFEF C=C(C)[C@H]1C/C=C(\C(=O)OC)CC(=O)C[C@@](C)(O)/C=C2/C=C(C(=O)OC)[C@@](OC)(C1)O2 238783148 MRNBCVZNASEYRL-IZFKHBCUSA-N 434.485 2.528 30 1 IFEF Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccc([C@@H](N)N=O)cc3[nH]2)cc1 586957590 CGZDGIXHCZFUMY-FQEVSTJZSA-N 448.501 2.534 30 1 IFEF CS(=O)(=O)c1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)n1 587896764 UNOMNSNSHMZFFC-UHFFFAOYSA-N 432.716 2.551 30 1 IFEF CO[P@](C)(=O)NCCCNc1nonc1C(=Nc1cccc(Br)c1)NO 1857555448 BAEOSSBNFSBKND-SANMLTNESA-N 447.230 2.750 30 1 IFEF CCCN1C(=O)[C@H]2Cc3c(n(Cc4ccc(C(=O)NO)cc4)c4ccccc34)CN2C1=O 1857773900 BRPMVTSFNHMXPY-HXUWFJFHSA-N 432.480 2.908 30 1 IFEF NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2[C@@H]1SC(=Nc1ccc(Cl)cc1)N2CC1CCCCC1 2356316074 BMDNEKFOOIBWGI-HVMFNXBNSA-N 437.993 2.921 30 1 IFEF CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCc3cccn3C)C(=O)[C@]12C 2356762632 KCJLNEHUDIJCDY-XMMPIXPASA-N 436.464 2.697 30 1 IFEF Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc(Cl)cnc3[nH]2)cc1 586960411 WSCZXFNGFOSZAN-UHFFFAOYSA-N 425.894 2.858 30 1 IFEF CC1=CC2=C([C@H]3NC4(CC4)Cc4ccc(Br)cc43)C(=O)[C@](C)(O)[C@@H](O)C2=CO1 961325970 QIFPFEDUWQSWFM-IRFCIJBXSA-N 444.325 2.978 30 1 IFEF CC(C)(O)CCNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1NC1CCOCC1 1772611254 MKJWQGQSIXPDIB-UHFFFAOYSA-N 448.527 2.774 30 1 IFEF CCOC(=O)c1sc(N=C2NC(=O)/C(=C3/C(=O)Nc4ccc(F)cc43)S2)nc1C 1857551158 RIOFJYLPFPPTRM-QBFSEMIESA-N 432.458 2.981 30 1 IFEF C=C1[C@H]2[C@H]3C[C@](C)(O)[C@@H](O)CC[C@](C)(OC(C)=O)[C@@H](O3)[C@@H]2[C@@H](C(C)C)C[C@H]1OC(C)=O 2356412669 XJGCTQQBYYZDCQ-XSYQVIBFSA-N 438.561 2.768 30 1 IFEF C=CCN=c1[nH]c2c(s1)C[C@]1(C)CC[C@H]([C@H](C)C(=O)N3CCOCC3)[C@H](O)[C@@H]1[C@@H]2C 2356638153 SYHBBFDLYLCKFF-OWIQWSKVSA-N 433.618 2.711 30 1 IFEF C=C[C@](C)(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]21C)O[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O 2356658394 QVXVVPCDFSDCBD-SVCYYKRTSA-N 438.605 2.937 30 1 IFEF COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc(C#N)cc4)CC3)CN(C)[C@@H]1C2 28950364 GVDMRBUYVYGHQH-TZBSWOFLSA-N 444.579 2.951 30 1 IFEF C[C@H]1CC/C(=N\Nc2ccccc2I)c2ncc(C(=O)O)c(=O)n21 40639595 GNFFMBUBQAJYDR-PQHMUEMWSA-N 438.225 2.717 30 1 IFEF C=CCNC(=O)N[C@H]1C[C@@H]2C(=O)Nc3ccc(C=Cc4ccc(OC)cc4)cc3C(=O)N2C1 2356312030 RIVZMHALMLBOGB-PGRDOPGGSA-N 446.507 2.886 30 1 IFEF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@H]1CN(C)C 95715626 AITITTTZVZVJLM-YVHKJVDXSA-N 443.569 2.555 30 1 IFEF N#Cc1nc2nc(-c3cc(Br)cn(Cc4ccccc4)c3=O)nc-2[nH]c1C#N 587006728 RAJDLPHTFWKULE-UHFFFAOYSA-N 432.241 2.687 30 1 IFEF COc1cc([C@H]2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2CCCC(=O)O)ccc1O 104007538 YSTMODFQWSWVLL-HQMFNGAOSA-N 429.400 2.826 30 3 IFEF O=C(c1ccccc1)c1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NO)cc1 27518671 KVMNMFKBWZIOKY-NRFANRHFSA-N 436.489 2.539 30 1 IFEF CCOC(=O)/N=C(/N)Nc1ccc2c(c1)C(=O)c1cc(N/C(N)=N\C(=O)OCC)ccc1-2 28472920 NFDHGQUZGQFCCB-UHFFFAOYSA-N 438.444 2.664 30 1 IFEF C[C@@H]1S/C(=N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)N(c2ccc([N+](=O)[O-])cc2)C1=O 28651679 FAOCGUYHEMDHEJ-CKGIKBPLSA-N 440.397 2.684 30 1 IFEF C=CCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(CCCOC)nn3CC(F)(F)F)C1 82196335 YZGTUJJHUGXRQP-UHFFFAOYSA-N 426.439 2.717 30 1 IFEF C#CCN1C(=O)[C@@H](C(=O)OCC)[C@]2(NCCc3c(Cl)cc(Cl)cc32)c2cccnc21 963121446 LNANKFOTQPKYJM-AVRDEDQJSA-N 444.318 2.937 30 1 IFEF COC(=O)CCCC1=CC2=CC(=O)[C@@](C)(OC(=O)c3ccc(Cl)nc3)C(=O)C2=CO1 8860691 JPWDHLSEJYYLAP-OAQYLSRUSA-N 431.828 2.870 30 3 IFEF CN[C@@H](CC#N)[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 9133379 DCRAPCRZDJGSOF-PXAZEXFGSA-N 428.464 2.510 30 1 IFEF C[C@@](O)(c1ccc(Nc2nn([C@H]3CC[C@@H](O)C[C@@H]3C#N)cc2C(N)=O)cc1)C(F)(F)F 221840022 BHXKIHBIRMIJQZ-MKQDBYMYSA-N 437.422 2.721 30 1 IFEF C=C1C(=O)O[C@@H]2[C@H]1[C@H](OC(=O)C(=CC)COC(C)=O)[C@@H](OC(C)=O)C(=C)[C@@H]1CC=C(C)[C@H]21 2356695227 XRBZRRJBCLEZDU-WLNPFYQQSA-N 444.480 2.589 30 1 IFEF COc1ccccc1CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCC#N 82197286 KEKQNFYEHTYPJH-DHIUTWEWSA-N 449.551 2.886 30 1 IFEF CN(C)c1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1 226076744 CTXHGUNUOFMKFA-CQURBHOASA-N 444.417 2.604 30 1 IFEF N#Cc1c2n(c3c(N4CCN(CCc5cccc([N+](=O)[O-])c5)CC4)ncnc13)CCCC2 13559630 JONDDYSAXIINNC-UHFFFAOYSA-N 431.500 2.912 30 1 IFEF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@H]1CN(C)C 95715615 AITITTTZVZVJLM-HOIFWPIMSA-N 443.569 2.555 30 1 IFEF CCOc1cc(C2[C@@H](C#N)C(=N)SC(=N)[C@@H]2C#N)ccc1OCCN1CCOCC1 169686895 ZUWXQQKKXJZEDB-QNRNLVPOSA-N 427.530 2.861 30 1 IFEF CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N1CCC[C@@H](N)C1 653813293 GRYREHYYNMWLNZ-MRXNPFEDSA-N 445.531 2.805 30 1 IFEF CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)NCCC)O2 95714353 LHVDESQXMJCOMD-OPYAIIAOSA-N 444.576 2.505 30 1 IFEF N#C[C@H](Cc1ccc(-c2ccc3c(c2)CCNC3=O)cc1)NC(=O)[C@H]1NC2CCC1CC2 169709127 OMOFSGFVCFCCSO-YRTXYGLRSA-N 428.536 2.721 30 1 IFEF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2nc(C#N)c(C#N)nc2[nH]1 587140383 FNGXCIWAQVUELP-CYBMUJFWSA-N 447.883 2.954 30 1 IFEF C=C[C@]1(C)C[C@@H](OC(=O)CN2CCNCC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 1772607896 QIZOIHRXFWFKHX-WQAPMVIOSA-N 446.632 2.798 30 1 IFEF COc1ccccc1CCn1c(=O)c2ccccc2n(Cc2ccc(C(=O)NO)cc2)c1=O 1857601606 TZMPRXBHGFILQT-UHFFFAOYSA-N 445.475 2.582 30 1 IFEF O=C1[C@H]2[C@@H]3[C@H](CC[C@H]2C(=O)N1C1CCCCC1)/C(=N/OCc1ccccc1)C[C@@H](O)[C@H]3O 34148797 YUVOWQUXQQXCGB-QPEAWEGCSA-N 440.540 2.645 30 1 IFEF CCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C 1857536531 ALINSFFSOAHJII-SJVVCINLSA-N 448.531 2.857 30 1 IFEF COC(=O)CCC(=O)O[C@@]1(C)C(=O)C=C2C=C(C3CC3)N(CCCOC(C)C)C=C2C1=O 13817047 WEDNYZSWAYARFW-DEOSSOPVSA-N 445.512 2.628 30 3 IFEF N#Cc1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCC4)cc3)C(=O)C2)cc1 28870256 KPEKNWXGMMQHTA-UHFFFAOYSA-N 432.524 2.912 30 1 IFEF CC(CCN1CCCCc2nc(C)c(C)cc21)=NO[C@H](C)c1cn([C@H]2COC[C@H]2O)nn1 299813909 KQXSFYAQHUEZEC-YFXJRYMSSA-N 442.564 2.909 30 1 IFEF C=C(C)C(=O)O[C@@H]1C2=C(C)[C@H](OC(=O)C(C)=CC)C[C@H](O)[C@]2(C)C[C@H]2OC(=O)C(=C)[C@H]12 2356742794 BPBVUZPFTITSCM-OGHLHNEPSA-N 430.497 2.941 30 1 IFEF C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)C2CCCCC2)CC[C@@]3(O)[C@H]1C5 95553664 UBVJHEKMLKBDNQ-HJUABUFYSA-N 438.568 2.797 30 1 IFEF C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2[C@]2(C)O[C@@H]2[C@@H](OC(C)=O)[C@@H]3C(C)C)[C@](C)(OC(C)=O)CC[C@@H]1O 140452422 PYYLRDDIIGKXSG-ZYDLNQMNSA-N 436.545 2.784 30 1 IFEF CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)[C@H](O)C[C@]21C 1857569161 HTJFRKHNCHTUNL-PRZIMVISSA-N 438.948 2.714 30 1 IFEF C[C@H](C=C[C@@H]1O[C@]1(C)[C@@H]1O[C@H](CC(=O)O)CC[C@@H]1C)C[C@@H]1O[C@@H]1[C@H](C)[C@@H](O)[C@@H](C)O 2356806509 VULMIWSIXLIOMO-DYGPJZLTSA-N 426.550 2.530 30 1 IFEF C/C(CCN1CCCCc2nc(C)c(C)cc21)=N\O[C@H](C)c1cn([C@@H]2COC[C@@H]2O)nn1 8582346 KQXSFYAQHUEZEC-KHWFHYIFSA-N 442.564 2.909 30 1 IFEF CC1(C)NC(=O)N(CC[C@@H](COc2ccc(-c3ccc(C#N)cc3)cc2)N(O)C=O)C1=O 29339690 VKALTFMIUSHHED-IBGZPJMESA-N 436.468 2.541 30 1 IFEF O=C1COCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(CCCS1(=O)=O)N2 103303442 ZGLWJIUBWJNBLH-OAHLLOKOSA-N 428.279 2.549 30 1 IFEF Cn1c(SCCCN2C[C@H]3CCN(c4ccccc4C#N)[C@H]3C2)nnc1-c1cnccn1 653725034 QYAPJFAWWAJNJA-NQIIRXRSSA-N 446.584 2.837 30 1 IFEF COc1ccc(S(=O)(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NO)cc1 13440804 PZDXVWHARMAVPZ-GFCCVEGCSA-N 443.319 2.543 30 1 IFEF O=C(CC1CC1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#Cc3cccc(F)c3)cc1)[C@@H]2CO 95796833 KVYFFHXHDYUNDP-MVERNJQCSA-N 432.495 2.523 30 1 IFEF O=C(c1ccncc1/N=C(\O)c1nc(C2CC2)ccc1Nc1cncnc1)N1CC[C@@H](O)C1 149512605 ZNFGLVDGXURDMA-MRXNPFEDSA-N 445.483 2.731 30 1 IFEF Cc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1ccccc1 169697505 YORTWBNAICEBRY-UHFFFAOYSA-N 449.536 2.526 30 1 IFEF NC(=O)N[C@H](CC(=O)O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885117 WIJFDHJISNULMY-GOSISDBHSA-N 448.306 2.888 30 1 IFEF Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(N(C)C)CC2)c2ccc(C#N)cc2)cc1 1772602463 HDPFTBLUAWOTAX-UHFFFAOYSA-N 440.569 2.615 30 1 IFEF N#C[C@H]1C[C@@H](NC2(CO)CC2)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1 221069563 IGXHPBRUASDEMX-RPVQJOFSSA-N 428.924 2.727 30 1 IFEF C#CCSc1nc(Sc2nnnn2C)c(C#N)c(-c2ccc3oc(=O)ccc3c2)n1 1857542402 ZHCOOXMPQJFPFS-UHFFFAOYSA-N 433.478 2.522 30 1 IFEF O=C1C=CC(=O)c2c(O)c(I)cc(I)c21 1857749202 LYUULGVBHWLUDS-UHFFFAOYSA-N 425.947 2.537 30 1 IFEF C#CCN1C=C[C@]2(N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)[C@@H](Cc2ccccc2)C1=O 963225283 JMMAQKVWYJWTFD-WBWMCNGVSA-N 437.499 2.877 30 1 IFEF NS(=O)(=O)c1ccc(N/N=C(\CS(=O)(=O)c2ccccc2)c2ccc(F)cc2)cc1 1857748054 LNDYVWRCUDDLKD-HIXSDJFHSA-N 447.513 2.763 30 1 IFEF COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@]2(C)C[C@H]1OC(C)=O 3875294 QDLHCMPXEPAAMD-JJZNTKHMSA-N 428.437 2.536 30 1 IFEF CC(=O)O[C@@H]1CC2=C(C(=O)C(O)=C3C(=O)[C@]4(C[C@@H]4C)[C@@H](OC(C)=O)C(=O)[C@@]23C)C(C)(C)C1 95919423 XVQBITVGCMDUAS-WLSCYRFTSA-N 444.480 2.546 30 1 IFEF biogenic,in-vitro CS(=O)(=O)c1ccc(CN2C[C@H](F)[C@@H](OCc3nc4ccc(C#N)cc4[nH]3)C2)cc1 2356307725 NQDPVMRYVIHEIT-PXNSSMCTSA-N 428.489 2.577 30 1 IFEF CC1(C)[C@@H]2C[C@@]34CCCCN3C[C@@]2(C[C@]12C(=O)N1C[C@]3(C)O[C@H]3Cc3cccc2c31)NC4=O 2356523077 FTFKTVQLSBXHIB-XUKBGKJNSA-N 447.579 2.528 30 1 IFEF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O[N+](=O)[O-])CC[C@@]43C=O)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 2356872394 RJAUVGPQRJIERL-QAJOGYARSA-N 433.501 2.999 30 1 IFEF COc1ccc(C(=O)/N=C(/NC(=O)c2ccc(F)cc2)Nc2ccc(C(N)=O)cc2)cc1 27098182 NMMLDUHRFAAJAP-UHFFFAOYSA-N 434.427 2.972 30 1 IFEF Cc1ccc2c(c1)/C(=N\c1nc(NC3CC3)c3ncn([C@H]4C=C[C@H](CO)C4)c3n1)C(=O)N2 40564156 RAMKGHDFTJTBCT-ZFWWWQNUSA-N 429.484 2.891 30 1 IFEF C=C1C[C@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@H]2C[C@H]1C[C@H]3O 71296238 KCPPASJQWABQQM-TYSNMVBISA-N 441.480 2.993 30 1 IFEF CN(CC(F)(F)F)[C@H]1CC[C@@H](n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)[C@@H](C#N)C1 222980478 IZRVYMQBAUDXHO-OSAQELSMSA-N 439.417 2.987 30 1 IFEF O=C(N[C@@H]1Cc2ccccc2[C@H]2CCC[C@H](C(=O)O)N2C1=O)[C@H](S)Cc1ccccc1 253635553 RIWRWPXUDHZKIO-XRXFAXGQSA-N 438.549 2.775 30 1 IFEF Cn1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Br)c1=O 587890786 VDSNDIVSBJTYQG-UHFFFAOYSA-N 429.101 2.560 30 1 IFEF N#Cc1cc(Br)c2[nH]c(CNC(=O)CNC(=O)OCc3ccccc3)nc2c1 587227567 OEMZEXSYKBZESR-UHFFFAOYSA-N 442.273 2.740 30 1 IFEF C[C@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2ccc(F)cc2C#N)C1 1772602035 ABEBDGDBRBBMCP-CYBMUJFWSA-N 438.463 2.718 30 1 IFEF C=CCC=CCc1csc(C(C)(C)[C@H](O)CC=C[C@@](O)(CO)CCNC(=O)OC)n1 2356524962 RLXUGGXKLZEBBM-GCJKJVERSA-N 438.590 2.872 30 1 IFEF COC1CCC2(CC1)Cc1ccc(C#N)cc1[C@]21N=C(N)N(CCc2nccs2)C1=O 142283674 BZSMKDJXXLAPBP-JTPBLVHTSA-N 435.553 2.741 30 1 IFEF CCOC(=O)c1cnn2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccnc12 587891238 UPRHXACCTNKCBA-UHFFFAOYSA-N 431.279 2.923 30 1 IFEF CC(C)=CC[C@@]12OC[C@H]3C[C@@H](C=C4C(=O)c5c(cccc5OS(C)(=O)=O)O[C@]431)C2=O 1857577047 CTKQBJPQGAMJPT-RZMCSOMXSA-N 430.478 2.609 30 1 IFEF C[C@H]1C[C@@H](C)CN(C(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccc(C#N)cc2)C1 82159643 RAXWSTQQWUAPRP-QKLQHJQFSA-N 446.555 2.835 30 1 IFEF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCCC3)cc2O[C@@H]1CN(C)C 95714500 FHGDTQUUOJREOP-YCRNBWNJSA-N 448.629 2.949 30 1 IFEF CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@]12CO2 195471067 QKRIPMSYZDZZOI-NVNANWAMSA-N 430.582 2.606 30 1 IFEF COC[C@H](C)Oc1cc(C#Cc2cccc(N(C)C)c2)cc(C(=O)N=c2ccn(C)[nH]2)c1 473128111 YKFDRMAPCBSONZ-SFHVURJKSA-N 432.524 2.974 30 1 IFEF C=CCc1cccc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c12 586955024 DDGKXPFCBPYXIY-UHFFFAOYSA-N 445.589 2.604 30 1 IFEF CNC(=N)Nc1cc(CC/C=C/C(=O)CCc2ccc(O)c(OC)c2)cc(OCO)c1O 85597096 AGFITRVQMPHHHW-GQCTYLIASA-N 443.500 2.692 30 1 IFEF biogenic,in-vitro NC(=O)c1cnn(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)c1N 587882345 VVKRRUIFIDFTFV-UHFFFAOYSA-N 442.306 2.571 30 1 IFEF COc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1 13440690 JXCARHJPSZBVFH-UHFFFAOYSA-N 429.292 2.710 30 1 IFEF N#Cc1c[nH]c(=N)nc1N1CCC[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1 1857592947 NQCGNJZLLGMACO-INIZCTEOSA-N 432.875 2.554 30 1 IFEF CCCN1C(=O)NC2(CCN(Cc3cc4cnc(C#N)nc4n3CC(C)(C)C)CC2)C1=O 45495382 ROOAZSFNNONQFB-UHFFFAOYSA-N 437.548 2.645 30 1 IFEF O=C1C=C(NCCc2cc(Br)c(O)c(Br)c2)C(=O)c2[nH]cnc21 1642082 FCYQOXDAMBJJMS-UHFFFAOYSA-N 441.079 2.736 30 1 IFEF NC(=O)c1ccc(N/C(=N\C(=O)c2ccccc2)NC(=O)c2cccc([N+](=O)[O-])c2)cc1 27096257 CIECBUSYCHUGPD-UHFFFAOYSA-N 431.408 2.732 30 1 IFEF C#CCn1cc(C(=O)N[C@H](C(=O)NC2CCCCC2)c2ccccc2)c(=O)c2cccnc21 43023363 BYAJCXREACXRNU-QFIPXVFZSA-N 442.519 2.950 30 1 IFEF CCC(=O)N(C)C[C@H]1Oc2ncc(C#CCC(C)C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95711816 VNHCXTAMNXCBMO-WAOWUJCRSA-N 429.561 2.568 30 1 IFEF CC1(C)Cc2c(C#N)c([S@@](=O)CCc3ccccc3)nc(N3CCOCC3)c2CO1 219503695 BNMIOJOEXKRCEL-PMERELPUSA-N 425.554 2.991 30 1 IFEF NC(=O)c1ncc(Br)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881606 SMHXFJAZNGCZOH-UHFFFAOYSA-N 441.112 2.960 30 1 IFEF C[C@]1(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)s2)NC(=O)NC1=O 587897682 OZYIRHZAFYDNOP-LJQANCHMSA-N 436.320 2.820 30 1 IFEF CC(C)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(/C=C/C(=O)NO)cc1 1857579304 KOWOOWBACFWEEA-FQTAANOTSA-N 448.523 2.800 30 1 IFEF C[C@@]12O[C@@H]3C[C@@H](O1)[C@]1(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]1(C3)O2 2356401303 ZDHJQLQXZIVSQO-YKEYKGSJSA-N 444.524 2.643 30 1 IFEF CCN(CC)S(=O)(=O)/N=C(/NC)N1C[C@@H](c2cccnc2)C(c2ccc(Cl)cc2)=N1 28525855 QLJQDESLRXMWQW-SFHVURJKSA-N 448.980 2.701 30 1 IFEF in-vivo COc1ccc(-c2cnc(-c3ccc(S(=O)(=O)N[C@H](C(=O)NO)C(C)C)cc3)o2)cc1 34801788 ZVSMTZWKNHRQHX-IBGZPJMESA-N 445.497 2.826 30 1 IFEF C[C@@]12CC(C(F)(F)F)=NN1S(=O)(=O)N(c1ccc(C#N)c(C(F)(F)F)c1)C2=O 40576407 QASMAIMCCKMUDY-LBPRGKRZSA-N 426.298 2.551 30 1 IFEF CN(C(=O)C1CCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O 40861265 RNVDXMYKDOKZJA-UHFFFAOYSA-N 444.495 2.799 30 1 IFEF O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO 95797909 IPWWKFBVJHOYIO-GPXNEJASSA-N 433.483 2.790 30 1 IFEF O=C1[C@@H]2CC[C@@H]3C(=NOCc4ccccc4)C[C@H](O)[C@H](O)[C@H]3[C@H]2C(=O)N1C1CCCCC1 254019633 YUVOWQUXQQXCGB-RKUPNUDOSA-N 440.540 2.645 30 1 IFEF NS(=O)(=O)c1c(F)cc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893189 NAOXUFGTVOTNKX-UHFFFAOYSA-N 433.263 2.629 30 1 IFEF N#Cc1ccc(N2CCN(C(=S)NN=C(c3ccccn3)c3ccccn3)CC2)cc1 1857591867 YSUWQZKUZWKLOF-UHFFFAOYSA-N 427.537 2.797 30 1 IFEF CCO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@]1(C)N 45301088 SINNZHDHJUMBKE-QEMKNDADSA-N 434.443 2.633 30 1 IFEF N#C[C@H](Cc1ccc(-c2ccc3c(c2)CCNC3=O)cc1F)NC(=O)C12CCC(CC1)CN2 169710026 BSFQMPWXCVTLQQ-JAHBGFQISA-N 446.526 2.862 30 1 IFEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)CCN2CCC[C@H](N)C2)cc1 587918019 XUUUTIOJQXGWLV-FQEVSTJZSA-N 432.973 2.945 30 1 IFEF C=C(C[C@@]1(C)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N)NCC(=O)O 963144843 VLKJHOMXUBBMOR-DEOSSOPVSA-N 439.512 2.778 30 1 IFEF Cn1cc(-c2ccc(=NC(=O)[C@H](NCCc3ccc(C#N)cc3)c3ccccc3)[nH]n2)cn1 1911579442 CDYZSDIRBQXFGC-XMMPIXPASA-N 437.507 2.683 30 1 IFEF Cc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)c1 104036013 FCPWYGVOLBYTSO-HOGKFDNTSA-N 435.524 2.842 30 3 IFEF CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCCC1 13776885 AOPYXKATLYBNDC-IERDGZPVSA-N 442.560 2.812 30 1 IFEF C/C(CCN1CCCCc2nc(C)c(C)cc21)=N/O[C@@H](C)c1cn([C@@H]2COC[C@@H]2O)nn1 73101050 KQXSFYAQHUEZEC-QRVNBGBQSA-N 442.564 2.909 30 1 IFEF CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@@H](C#N)N(C(=O)C4CCOCC4)[C@H]3CO)cc2)cc1 95897557 SYQAUPMKPHFFIG-SGNDLWITSA-N 447.535 2.661 30 1 IFEF CCC#CCOc1ccc(CCNC(=O)[C@@H](NS(C)(=O)=O)C(CC)CC)cc1OC 103176685 IEINNMQIIGDPBV-NRFANRHFSA-N 438.590 2.500 30 1 IFEF CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 118933336 DATLJSMQIOXVSH-LFDBJOOHSA-N 436.520 2.546 30 1 IFEF CCCCCc1noc(COc2ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc2)n1 169686559 QRLGJWSDGWXIIZ-HXUWFJFHSA-N 439.534 2.623 30 1 IFEF CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]21C 253635232 DATLJSMQIOXVSH-SQZFXDHUSA-N 436.520 2.546 30 1 IFEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1N(C)C(=O)[C@@H]2[N+](=O)[O-] 587749206 CRHPIPOVPXVOBQ-ABCOOTEDSA-N 434.265 2.988 30 1 IFEF NS(=O)(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)cc1F 587893435 SXJCRBIERMSMOG-UHFFFAOYSA-N 433.263 2.629 30 1 IFEF CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@@]21C 605698874 IZCYHZAQYDURFA-URZPEQKOSA-N 446.540 2.923 30 1 IFEF biogenic O=C1Nc2cccc(Br)c2/C1=N/NC(=S)N1CCN(c2ccccc2)CC1 96908826 BPSMKBUSKNMYBN-UHFFFAOYSA-N 444.358 2.802 30 1 IFEF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2cc(C#CC3CCCC3)ccc2S1(=O)=O 95699516 DUVQMJBDYVSPLO-KGVIQGDOSA-N 434.602 2.559 30 1 IFEF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2cc(C#CC3CCCCC3)ccc2S1(=O)=O 95714498 FHGDTQUUOJREOP-MSYCTHLASA-N 448.629 2.949 30 1 IFEF COCC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)NC4CCCC4)C[C@@H]23)cc1 95877258 LNDCJTLPGUEJLJ-VXNXHJTFSA-N 425.573 2.561 30 1 IFEF Cc1ncnc(-c2ccc(Cl)c(C(=O)N3CCOCC3)c2)c1C#Cc1ccc(N)nc1 148558916 VQAHLWBGYPOWNE-UHFFFAOYSA-N 433.899 2.955 30 1 IFEF CS(=O)(=O)c1ccc2[nH]c(-c3ccccc3)c(CCC(=O)ON3C(=O)CCC3=O)c2c1 587650660 BDCPDWMXEDOADG-UHFFFAOYSA-N 440.477 2.778 30 1 IFEF CN1CCCN(c2ccc(C#N)c(CN3CCN(Cc4ccccc4C#N)CC3)c2)CC1 1911577609 OPGYPQUZPNNLGM-UHFFFAOYSA-N 428.584 2.890 30 1 IFEF NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2[C@H]1SC(=Nc1ccc(Cl)cc1)N2Cc1ccccc1 2356459356 JFGCKJWZZIZXFI-LFDJNIOPSA-N 431.945 2.541 30 1 IFEF CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1c2ccsc2/C(=N/O)[C@H]1O 5822587 JPWKRBICFQIOPE-GMVZUBIKSA-N 431.514 2.594 30 1 IFEF CS(=O)(=O)c1cccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3NC4CCC3CC4)cc2)c1 169709117 CAXHANKBDIZCAM-JGAJYACASA-N 437.565 2.839 30 1 IFEF Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(F)(F)F)n2CCO3)no1 215759469 LSYXZWWXBFXXMI-HXUWFJFHSA-N 446.385 2.616 30 1 IFEF C=CCNC(=O)N[C@@H]1C[C@H]2C(=O)Nc3ccc(C=Cc4ccc(OC)cc4)cc3C(=O)N2C1 2356312029 RIVZMHALMLBOGB-GCJKJVERSA-N 446.507 2.886 30 1 IFEF COc1cc([C@@H]2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2CCCC(=O)O)ccc1O 104007534 YSTMODFQWSWVLL-LAFOYAEKSA-N 429.400 2.826 30 3 IFEF CC(=O)NCc1ccc(-c2csc(/N=C(\N)NCCc3ccccc3NC(C)=O)n2)o1 26734816 MRSHJFIKDRGPSC-UHFFFAOYSA-N 440.529 2.776 30 1 IFEF COc1ccc2c(=O)n(CCc3ccccc3)c(=O)n(Cc3ccc(C(=O)NO)cc3)c2c1 1857589307 SQBBNABXOTUYRL-UHFFFAOYSA-N 445.475 2.582 30 1 IFEF CCOC(=O)c1c(NC(=O)c2c(Br)cnn2C)c(C#N)nn1-c1ccccc1 8801918 XVMTVPXUOGVCOE-UHFFFAOYSA-N 443.261 2.669 30 3 IFEF C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc2ccccc2c1 27556322 MVKXNUAZLQCMIS-CQSZACIVSA-N 429.454 2.833 30 1 IFEF O=C(CN1CCCC[C@H](/N=C(/C[N+](=O)[O-])Nc2ccc3occc3c2)C1=O)N1CCCC1 28564468 HBFSTDWIJNWLQC-SFHVURJKSA-N 441.488 2.523 30 1 IFEF CCOC(=O)c1c(N/C(O)=N/S(=O)(=O)c2ccnn2C)sc2c1CCC(C)(C)C2 28565197 QCXRGTRTXDAYSS-UHFFFAOYSA-N 440.547 2.888 30 1 IFEF CC(C)C[C@@H](/C=N/N1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(F)cc1 45228618 ZOTZHGGBWIDZNL-WPXQYKPHSA-N 433.528 2.512 30 1 IFEF O=C(C1CCC1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(C#CC3(O)CCCC3)cc1)[C@@H]2CO 95875519 MUNJTUOUULIUGC-DSNGMDLFSA-N 436.596 2.894 30 1 IFEF O=C1[C@H]2CC[C@@H]3/C(=N/OCc4ccccc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C(=O)N1C1CCCCC1 169343395 YUVOWQUXQQXCGB-CLGYOWAMSA-N 440.540 2.645 30 1 IFEF COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](COC(C)(C)C)C(=O)NO)cc1 13764141 MGKWVMCFDBSVCJ-LJQANCHMSA-N 436.530 2.575 30 1 IFEF Cn1c(SCCCN2C[C@@H]3CCN(c4cccc(C#N)c4)[C@H]3C2)nnc1-c1cnccn1 653725005 HJWWNWMERDPVMY-RXVVDRJESA-N 446.584 2.837 30 1 IFEF CCOC(=O)N[C@H](CC(=O)N1CCN([C@@H](C#N)c2cccnc2C)CC1)c1ccccc1 13833238 NKMQPAKWPXVSET-YADHBBJMSA-N 435.528 2.976 30 1 IFEF CCOc1cccc2c1S(=O)(=O)N/C2=C1\C(=O)[C@H](C(C)C)N(CCC(C)(C)C)C1=O 40892147 JGGNBBGZFQYFBZ-GVJQPLCZSA-N 434.558 2.960 30 1 IFEF CCc1ncnc(-c2ccc(C(=O)N3[C@H]4C[C@@H]3N4C)c(F)c2)c1C#Cc1ccc(N)nc1 167342733 ATQAOKMLPXWTNJ-SZPZYZBQSA-N 428.471 2.666 30 1 IFEF C[C@@]1(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)s2)NC(=O)NC1=O 587897681 OZYIRHZAFYDNOP-IBGZPJMESA-N 436.320 2.820 30 1 IFEF CN(CCc1ccccn1)C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Nc1cccc(C#N)c1 2356848384 PEJDJCYROZPIEF-HFMPRLQTSA-N 432.572 2.960 30 1 IFEF C=CCc1ccc(O[C@@H](C)C(=O)NCCCNC(=O)C2=CC(C)(C)NC2(C)C)c(OC)c1 40632045 MVADJXLFANUSQQ-KRWDZBQOSA-N 443.588 2.900 30 1 IFEF C#CCn1cc(C(=O)N[C@@H](CC(=O)NC2CCCC2)c2ccccc2)c(=O)c2cccnc21 43021638 CMLSOQHOCNWOQS-QFIPXVFZSA-N 442.519 2.950 30 1 IFEF C=C1[C@H]2C[C@]3([C@H](C[C@@H]2OC(C)=O)[C@@]24[C@@H](O)CC[C@@]5(C)CN(CC)[C@@H]2[C@@H]3C[C@H]54)[C@@H]1OC(C)=O 255225547 LBTGOQKCUJMQQK-ZNOXLUSLSA-N 443.584 2.933 30 1 IFEF O=C(C1CCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@@H]2C1 95797555 PNTOBEGYTHNSOZ-JBRSBNLGSA-N 432.495 2.523 30 1 IFEF Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@](C)(C1CCNCC1)[C@H](OC(=O)[C@@]1(C)O[C@@H]1C)C3 2356298145 WSPXTELNVHBSFN-ZOINQVPUSA-N 443.496 2.589 30 1 IFEF N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(N4CCNCC4)cc3)cc2)CCCCC1 13676336 ZDEDZSBCUXOIBZ-UHFFFAOYSA-N 445.567 2.836 30 1 IFEF C#CCN1C(=O)[C@H](C(=O)OCC)[C@@]2(CC(=O)c3ccc(O)c(CCC)c3O2)c2cccnc21 587484913 HDFLYISRSSQCKJ-CJFMBICVSA-N 448.475 2.760 30 1 IFEF CC1(C)C(=O)C=C[C@]2(C)C1=C(O)C(=O)[C@H]1[C@@H]2CC[C@]2(C)[C@H](C3=C[C@H](O)OC3=O)C[C@H]3O[C@]132 685935336 CPMCNKDHOFJOKA-OFJPPMJFSA-N 440.492 2.544 30 1 IFEF biogenic,in-vitro C=C1C(=O)O[C@@H]2C[C@H](C)[C@H](OC)CC(=O)[C@](C)(OC(C)=O)C[C@H](OC(=O)C(C)=CC)[C@@H]12 2356491628 LUCNCJMEFWUKSZ-RXKBFODTSA-N 436.501 2.688 30 1 IFEF CO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 28771505 ICNFCXXWJZUGEM-OPEKNORGSA-N 432.358 2.714 30 1 IFEF CCc1ncnc(-c2ccc(C(=O)N3CCC[C@H]3CO)c(F)c2)c1C#Cc1ccc(N)nc1 148813505 RZQXEODCOXPKMO-SFHVURJKSA-N 445.498 2.819 30 1 IFEF C=CCNC(=O)N[C@@H]1[C@H]2C(=O)C[C@@H](c3ccc(O)cc32)[C@@H]1C(=O)OCC[Si](C)(C)C 253685970 IXUZLHJYTICRRL-OJAHFUOMSA-N 430.577 2.897 30 1 IFEF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc(Cl)nc(C#N)c2[nH]1 586946067 NEYOZPFRRAYGEE-GFCCVEGCSA-N 431.905 2.916 30 1 IFEF CC#CCOc1cnc(C(=O)Nc2ccc(Cl)c([C@@]3(CF)N=C(N)O[C@@H]4C[C@@H]43)c2)cn1 226109909 IOBHUULPCQQFMD-AVBTWRTFSA-N 443.866 2.683 30 1 IFEF C=C(O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O)[C@@H]1OC)[C@@H](/C=C\C=C/C=C\C(=O)CC)OC(=O)CC 238787593 DEDMDFCQZZPYIF-GEJBBJMNSA-N 438.517 2.622 30 1 IFEF CCOC(=O)[C@H](C#N)[C@@]1(C(=O)OCC)N[C@H](C)Cc2cc(Br)c(F)cc21 587731573 IKSCYHMQROHPCU-LNSDYSHSSA-N 427.270 2.584 30 1 IFEF CN1CCCN(c2ccc(C#N)c(CN3CCN(Cc4ccc(C#N)cc4)CC3)c2)CC1 1911572596 WIEBHPMYNSYCQH-UHFFFAOYSA-N 428.584 2.890 30 1 IFEF N#Cc1ccc(Cn2cncc2CN(CCCN)[C@H]2CCN(Cc3ccccc3)C2=O)cc1 13863883 NJRTXLQMEKTXLZ-VWLOTQADSA-N 442.567 2.755 30 1 IFEF C=CCc1ccc(OCC(=O)NCCCNC(=O)[C@@H]2CC(C)(C)NC2(C)C)c(OC)c1 40791343 XBXRACPNSPQXPL-SFHVURJKSA-N 431.577 2.592 30 1 IFEF C=C1C(=O)O[C@@H]2[C@@H]3O[C@@]3(C)[C@H](OC(C)=O)C/C=C(\C)[C@@H](O)C/C=C(\C)C[C@@H](OC(C)=O)[C@@H]12 96085573 ZMIFBLJOMFWUCM-NZVYTFDISA-N 448.512 2.543 30 1 IFEF in-vitro Cc1ncncc1N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CC1 205058590 JGUBTMHRLLTYFX-UHFFFAOYSA-N 434.479 2.873 30 1 IFEF COC(=O)C(=NNc1ccc(OC)cc1)c1[nH]c2cc([N+](=O)[O-])ccc2c1C(=O)OC 587647667 LSZAGIWHGMOTHQ-UHFFFAOYSA-N 426.385 2.861 30 1 IFEF CCOC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 1857622952 MGGJLUDZHXFKCV-MCLBXJJRSA-N 434.529 2.962 30 1 IFEF CCCCCCCCCCCCCCCCOC[C@H](O)CO[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O 2356802244 RZWQUJQFHLIMQH-ZJCHSKCTSA-N 448.641 2.688 30 1 IFEF CC(=O)NCc1ccc(-c2csc(/N=C(\N)NCCc3ccccc3[N+](=O)[O-])n2)o1 13557273 REKANCUZFBVUJV-UHFFFAOYSA-N 428.474 2.726 30 1 IFEF Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@@H](c2ccccc2)N2CCOC2=O)CC1 13833264 CETMEQRKGQVKGS-VXKWHMMOSA-N 433.512 2.683 30 1 IFEF CCCCc1ccc(C(=O)N[C@@H](CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)O)nc1 36185288 PMFOZQDOEGBRKY-VQTJNVASSA-N 443.569 2.655 30 1 IFEF C=C1[C@H]2C[C@]3([C@@H]1OC(C)=O)[C@H]1C[C@@H]4[C@@]5(C)CC[C@H](O)[C@@]4([C@H]1N(CC)C5)[C@@H]3C[C@@H]2OC(C)=O 143783422 LBTGOQKCUJMQQK-IJGDZWCQSA-N 443.584 2.933 30 1 IFEF CCC(=O)N[C@@H]1C[C@]2(C)O[C@]1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12 473136292 PMCLLUCMPAMXHP-FTDAXETJSA-N 435.402 2.529 30 1 IFEF C=CC(C)(C)c1[nH]c2ccc(C[C@H](O)C(C)(C)OC)cc2c1C[C@H]1NC(=O)[C@H](C)NC1=O 2356790302 FKTMIKDIGGZXRC-KPOBHBOGSA-N 441.572 2.506 30 1 IFEF C=CC[C@H](C(=O)N1CCn2c(nnc2C(F)(F)F)C1)[C@H](N)Cc1cc(F)c(F)cc1F 14959014 IBMCNISGWCTXGJ-XHDPSFHLSA-N 447.383 2.819 30 1 IFEF C=C(C)[C@H](O)CC[C@@]1(C)[C@@H](O)C=C(CO)C(=O)/C(=C\C(C)=O)[C@@H]1/C=C/OC(=O)C=C(C)C 137425545 IPRGISIXZIYESP-UOEWYQLASA-N 446.540 2.727 30 1 IFEF CC(=O)O[C@H]1C[C@H]2C(C)(C)C=C[C@@H](OC(C)=O)[C@@]2(C)[C@H]2C[C@H]3OC(=O)C(C)=C3[C@H]3O[C@@]132 2356637644 ZHVJRNZAMURVAT-SKEPSPKKSA-N 430.497 2.871 30 1 IFEF CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 66076874 QASGYXAPXFZBQL-ICMYTUGYSA-N 427.497 2.683 30 1 IFEF COc1ccccc1NC(=O)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CC(C)C)cc3)[C@@H]2C1 95795472 HGEDECRDPWELMS-HWBMXIPRSA-N 447.535 2.906 30 1 IFEF Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccnc(Cl)c3[nH]2)cc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c1ccccc1[C@@H]1CC[C@H](C(=O)O)N1C(=O)CNC(=O)[C@@H](S)Cc1ccccc1 13756718 WRLCVWPYCWOFQU-ZCNNSNEGSA-N 426.538 2.769 30 1 IFEF Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@@H](c2ccccc2)N2CCCC2=O)CC1 13833308 DJFOZVOJJFSISR-GOTSBHOMSA-N 431.540 2.853 30 1 IFEF C[C@@](O)(COc1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)c(I)c1 40330948 RXSZCFAPSDTELY-GOSISDBHSA-N 447.232 2.803 30 1 IFEF C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OCC)cc(OCC)c3)c3c(N)ncnc32)C1 222806580 NCEXIPRXIVSSFW-KRWDZBQOSA-N 446.511 2.565 30 1 IFEF COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CS)CC2 29124025 TYDIWMTWTXFWSY-HNNXBMFYSA-N 431.510 2.782 30 1 IFEF in-vivo C=C1C(=O)C2=C[C@H]1CCC(=O)[C@]1(C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]2O 34012397 XZIWCGKVUXCSPI-CUIFGRRDSA-N 432.513 2.698 30 1 IFEF biogenic,in-vitro CC(C)(C)c1ccc(CO[C@H]2C[C@@H](C(=O)NCCC#N)N(C(=O)c3cnccn3)C2)cc1 82213457 ALXDEHZNTZZVKB-FPOVZHCZSA-N 435.528 2.604 30 1 IFEF CN1CCN(CC(=O)Nc2ccc(/N=C3\SCC(=O)N3Cc3cccs3)cc2)CC1 1772634373 UVBCFLZJTHHDLC-LNVKXUELSA-N 443.598 2.697 30 1 IFEF C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C(=NCCS(=O)(=O)O)C=C3O 2356336450 MHNKCROOXKIGJA-QFIPXVFZSA-N 441.461 2.890 30 1 IFEF C=C[C@]1(C)C=C2C(=O)C(O)=C3[C@@]4(C[C@H]4C[C@@H](OC(C)=O)[C@@]3(C)COC(C)=O)[C@]2(O)CC1 2356743082 AIFYKUFNNUBOSA-XDFWVUTGSA-N 430.497 2.936 30 1 IFEF O=C1C(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H](c2cccc(O)c2)/C1=C(/O)c1ccc(Cl)cc1 103740043 CMPKKJACVUPIKR-JFNVISDNSA-N 447.896 2.654 30 3 IFEF C[C@H](NS(=O)(=O)c1ccccc1)/C(O)=N/C1=NN=C(c2ccc(C#N)cc2)CS1 13864135 IIABJCHWKFZJBK-ZDUSSCGKSA-N 427.511 2.689 30 1 IFEF Cc1cn2c(=O)c3c(nc2n1N)NC1=C(C(=O)CC(C)(C)C1)[C@@H]3c1ccc([N+](=O)[O-])cc1 66156527 MOSHIHWHLNKPIY-INIZCTEOSA-N 434.456 2.627 30 1 IFEF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)/C(=C/O)COC(=O)/C(=C/C)CO)[C@@H]12 238753993 DRQVPDMXTIJNFK-VIWFOFLVSA-N 446.496 2.996 30 1 IFEF CN=c1[nH]c(Nc2cnc(C#N)c(O[C@@H]3CCCNC3)c2)ncc1-c1ccc(OC)cc1 1857548058 PANNMVAPQMNZLJ-GOSISDBHSA-N 431.500 2.757 30 1 IFEF C=C1[C@@H]2C[C@]3([C@@H]1OC(C)=O)[C@H]1C[C@H]4[C@@]5(C)CC[C@H](O)[C@@]4([C@@H]1N(CC)C5)[C@@H]3C[C@@H]2OC(C)=O 263591849 LBTGOQKCUJMQQK-JTGJJKPKSA-N 443.584 2.933 30 3 IFEF CCOC(=O)c1c(N/C(O)=N/S(=O)(=O)c2ncccn2)sc2c1CCC(C)(C)C2 28565355 YSPKWCKRBQZHNB-UHFFFAOYSA-N 438.531 2.945 30 1 IFEF O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO 95797899 IPWWKFBVJHOYIO-AOHZBQACSA-N 433.483 2.790 30 1 IFEF O=C(Nc1ccccc1F)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1 95869523 YQVKXFCAOYWMFO-AKFKNWHVSA-N 433.483 2.790 30 1 IFEF CC(=O)NC1=CC(=O)c2ccc(-c3[nH]c(C(=O)O)cc4c5ccccc5nc3-4)nc2C1=O 100981009 LRUHSAJFAWWWGA-UHFFFAOYSA-N 426.388 2.827 30 1 IFEF C=C1[C@@]2(C)C[C@]3(C(C)=O)C4=C([C@H]5C[C@@]3(C)[C@@]13C(=O)O[C@H](C)[C@]3(O5)C2=O)C(C)(C)OC(=O)C4 2356574060 LPEQDJJHXQNPMW-TWRAIAMPSA-N 440.492 2.612 30 1 IFEF C=C1[C@H]2[C@@H]3OC(=O)C(=C)[C@H]3[C@H](OC(=O)C(=CC)COC(C)=O)C=C(C)[C@@H]2C[C@H]1OC(C)=O 2356602514 BNBOLBVFHQXKBS-JVTHYKSUSA-N 444.480 2.589 30 1 IFEF CN1c2ccc(C#Cc3cccnc3)cc2[C@@H]2[C@@H](CCN2C(=O)Cc2cccnc2)[C@@H]1CO 95601309 XNFJCUQCMGIQNV-LNBJVWSJSA-N 438.531 2.819 30 1 IFEF C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](COC(=O)CC(C)C)[C@H](O)[C@@H](O)[C@@H]1OC(C)=O 2356494516 GBNLDNPJKZHCFY-KTGVFUQPSA-N 442.549 2.662 30 1 IFEF COc1ccc2c(c1OC)C(=O)N(O)C2=Cc1c(CCN(C)C)cc2c(c1OC)OCO2 2356501389 XSMVIIOWILDKPS-UHFFFAOYSA-N 442.468 2.888 30 1 IFEF O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NO 13808281 MZISFPSOTJFTTJ-UHFFFAOYSA-N 434.257 2.598 30 1 IFEF CCC#CCOC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccccc2)n1 82071180 IJTBRDOEOCFHJV-SFHVURJKSA-N 445.566 2.692 30 1 IFEF CC(=O)N1CCN(c2ncc(C(=O)NCC3CCCCC3)c(-c3ccc(C#N)cc3)n2)CC1 82160038 MRGDUELQPOOBMD-UHFFFAOYSA-N 446.555 2.994 30 1 IFEF C[C@@]1(/C(=N/c2ccc(C#N)c(C(F)(F)F)c2)NS(C)(=O)=O)CC(C(F)(F)F)=NN1 101090521 IYLMXGBAEKAPFR-ZDUSSCGKSA-N 441.357 2.827 30 1 IFEF COC(=O)c1ccc(C=NN2CC(=O)N3[C@H](Cc4c([nH]c5ccccc45)C3(C)C)C2=O)cc1 2356470822 LAOWNDIXNLNKEC-HXUWFJFHSA-N 444.491 2.819 30 1 IFEF COC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)/C=C/c1ccc(OC)c(N)c1)C3=CC2=O 28097881 CQIZTTJFRDPUPT-MTZNPKDNSA-N 433.464 2.594 30 1 IFEF C[C@@H]1CC/C(=N\Nc2cccc(I)c2)c2ncc(C(=O)O)c(=O)n21 40639232 FIRBMYIXBCANTN-FLNUOUKISA-N 438.225 2.717 30 1 IFEF Cc1cc([C@](C)(O)C#Cc2cc3c(cc2F)OCCn2c-3nc(C(N)=O)c2C2CC2)no1 215743803 XSACSMKVNQCGHN-HSZRJFAPSA-N 436.443 2.614 30 1 IFEF C=CCn1c(SCC(=O)OCC)nnc1-c1nnn(Cc2ccc(Cl)cc2)c1N 957856813 XBYDQDOIQJXSRD-UHFFFAOYSA-N 433.925 2.662 30 1 IFEF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)C 95699517 DUVQMJBDYVSPLO-SVMVAKDDSA-N 434.602 2.559 30 1 IFEF C/C=N/O[C@H](c1nc(OC)cc(OC)n1)c1ccccc1NS(=O)(=O)C(F)(F)F 103181219 ASTRMYDEUYPQSF-RBCDYZONSA-N 434.396 2.867 30 1 IFEF N#C[C@@H]1CCN(Cc2cscn2)C[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1 220631719 ABHROQFXSFCRPG-SCLBCKFNSA-N 425.493 2.908 30 1 IFEF CCC/C(=N\NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1cnn2ccc(C#N)cc12 73198579 NSFASHDMFTYULJ-OQKWZONESA-N 426.458 2.905 30 1 IFEF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)CNC(=O)OC(C)(C)C 82065116 CNJHLJRIDZVDAO-MSOLQXFVSA-N 432.521 2.861 30 1 IFEF CC1(C)CC[C@H](O)[C@]2(C)[C@@H]1[C@H]1C[C@@](C)(C#CCCC(=O)O1)[C@@]2(O)CCC1=CC(=O)OC1 2356371209 XEHOIKIJMIGFJG-UKEXSRELSA-N 430.541 2.903 30 1 IFEF CSC=CC(=O)O[C@@H]1C[C@](C)(O)C(=O)CC[C@]2(C)O[C@@H]2[C@H](OC(C)=O)[C@H]1C(C)C 2356733690 PETOZMLBLGBQEC-FFRPWAFZSA-N 428.547 2.640 30 1 IFEF COc1ccc(Cc2c(Cc3ccc(O)cc3)nc(N=C3NC(=O)N(C)C3=O)n2C)cc1 2356791992 JEXJPSIKPFPFIT-UHFFFAOYSA-N 433.468 2.528 30 1 IFEF O=C(C1CCC1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#CC4(O)CCCC4)cc3)[C@H]2C1 95875516 MUNJTUOUULIUGC-SDHSZQHLSA-N 436.596 2.894 30 1 IFEF O=C1[C@@H]2CC[C@H]3/C(=N\OCc4ccccc4)C[C@@H](O)[C@@H](O)[C@H]3[C@H]2C(=O)N1C1CCCCC1 195381238 YUVOWQUXQQXCGB-KGKLFLMZSA-N 440.540 2.645 30 1 IFEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)CC(C)=CCC(=O)C(C)=CC[C@H](OC(C)=O)[C@]1(C)O[C@H]21 2356737619 JNBMVQUUSKZDNU-SSFSMJKOSA-N 446.496 2.751 30 1 IFEF O=CCN1C(=O)[C@@H](NC(=O)Cc2ccc(F)cc2)N=C(c2ccccc2)c2ccccc21 73065151 ODCNZPCPMUBPGD-DEOSSOPVSA-N 429.451 2.894 30 1 IFEF COCCNC(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccc(C#N)cc1 82158991 XOXCUWSNOIGPBQ-UHFFFAOYSA-N 431.452 2.732 30 1 IFEF COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@H](O)C[C@H]4[C@@H](C)[C@H](OC)[C@@H](OC(C)=O)[C@H]([C@@]2(C)C1=O)[C@]43C 136790631 WAMVEYUDRXYJRJ-LQZPOMRHSA-N 436.545 2.704 30 1 IFEF CN1C(=O)[C@H]([N+](=O)[O-])[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587578401 QNTYJWLXVBWSSI-JZWVFAODSA-N 432.388 2.871 30 1 IFEF C[C@@H](N=c1nc(-c2ccnc(C(F)(F)F)n2)[nH]c(=N[C@H](C)C(F)(F)F)[nH]1)C(F)(F)F 1857648696 OKFOLQBIBWUZIG-PHDIDXHHSA-N 449.281 2.917 30 1 IFEF COCCCn1c(CN2C(=O)/C(=N/OC[C@H](O)CC#N)c3ccccc32)nc2ccccc21 43018728 ZBNGRIFMBRTTLZ-BXHNKXCFSA-N 447.495 2.615 30 1 IFEF COc1ccc(NC(=O)[C@H](Cc2ccc(OCC(=O)NO)cc2)NCc2ccccc2)cc1 72176979 VFNKUAGUHZZXCL-QHCPKHFHSA-N 449.507 2.919 30 1 IFEF CNC(=O)c1ccc2c(c1)N1C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]1C2 1772655063 CAVMKQYMNTTYAP-INIZCTEOSA-N 430.411 2.999 30 1 IFEF COc1ccc(C2=NN=C3[C@H](F)CC4=C([C@H](C5CC5)C=C(C(=O)O)C4=O)N3C2)cc1OC 1857550398 FHJVAAACXWUKJL-XJKSGUPXSA-N 439.443 2.738 30 1 IFEF CC1(C)O[C@@]2(C(=O)CO)[C@@]3(C)C[C@H](O)[C@H]4[C@@H](C[C@H](F)C5=CC(=O)C=C[C@@]54C)[C@@H]3C[C@@]2(C)O1 71789480 AQHGWXVUEMZKGW-CUTCFBEHSA-N 448.531 2.665 30 1 IFEF CC[C@H](C(=O)O)N1Cc2sc(-c3ccn(C#Cc4ccccc4)n3)cc2S1(=O)=O 95602978 PTTQTIUIJMYLNA-MRXNPFEDSA-N 427.507 2.836 30 1 IFEF CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95701702 GKPCBONWEAGXCD-YDHSSHFGSA-N 448.629 2.949 30 1 IFEF CCc1nccc(-c2ccc(C(=O)N3CCNCC3)c(F)c2)c1C#Cc1ccc(N)nc1 114413575 XOBVOBIESOMNJO-UHFFFAOYSA-N 429.499 2.873 30 1 IFEF COc1ccc(C2=NN=C3[C@H](F)CC4=C([C@@H](C5CC5)C=C(C(=O)O)C4=O)N3C2)cc1OC 1857550397 FHJVAAACXWUKJL-CZUORRHYSA-N 439.443 2.738 30 1 IFEF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccn2)Oc2ncc(C#CC3CC3)cc2C1=O 95725893 KGZAQRCUJDLPFK-IMWIBFENSA-N 448.567 2.590 30 1 IFEF CCc1c2c(nc3cccc(/N=C/N(C)C)c13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC 101263716 TYBBIFYWUXJWLO-IZEYGWMZSA-N 446.507 2.863 30 1 IFEF C[C@@](CCc1ccc(-c2ccc(-c3cc(CO)no3)cc2)cc1)(C(=O)NO)S(C)(=O)=O 112935878 AFBRUGUOALHDIE-JOCHJYFZSA-N 444.509 2.742 30 1 IFEF C=C(C)[C@H]1CC[C@]2(O)C(=O)O[C@H](C/C(C)=C\c3cc(C(=O)OC)c(o3)C1)[C@H]2OC(C)=O 195871292 QLIZJLIWTZJOJS-IBQZJHNPSA-N 432.469 2.976 30 1 IFEF CC(=O)O[C@@H]1C2=C(C(=O)[C@H](OC(C)=O)[C@]3(C[C@@H]3C)C2=O)[C@]2(C)CCCC(C)(C)[C@@H]2[C@H]1O 504498823 LYZWFHSKOKHRBC-DIJJVYDESA-N 432.513 2.532 30 1 IFEF biogenic CC#CCn1ccc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(=N)N4)n2)n1 1772640272 KCURIJGLRGGXQR-JMERFSKESA-N 430.559 2.507 30 1 IFEF CCc1nc(=N)[nH]c(N)c1-c1ccc(-c2cn(CCCCCCCC(=O)NO)nn2)cc1 1911572639 CGKUMULSZZUXMU-UHFFFAOYSA-N 438.536 2.805 30 1 IFEF O=C(N[C@H]1Cc2ccccc2[C@@H]2CCC[C@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1 26482376 RIWRWPXUDHZKIO-BURNTYAHSA-N 438.549 2.775 30 1 IFEF Cc1ccc(-c2ccc(COC(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)cc1 169348310 BQDSBDAQTFAHDY-SFTDATJTSA-N 434.496 2.647 30 1 IFEF COc1ccc(-c2nn(-c3ccccc3)cc2/C=N\N=C2\NC(=O)[C@H](CC(=O)O)S2)cc1 169350760 GAOLYJGRILFYKW-NVIPHDJISA-N 449.492 2.944 30 1 IFEF C=C1CC[C@]2(O)OC(=O)C(C)=C2[C@@H]2[C@@H]1[C@]13O[C@]1(C[C@H](C)[C@@H]3OC(=O)[C@H](C)CC)[C@@H]1O[C@@]21C 2356855809 RTKJTFDVRXWHAS-PQKUYZENSA-N 444.524 2.807 30 1 IFEF COC(=O)/C(C)=C/c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CCN1C 95588663 NWZKJSBMTRQFIP-LJVGLYSRSA-N 427.497 2.594 30 1 IFEF COc1cccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCN(C)CC2)c1 169295234 XKQPTZKSRRLZCL-FQEVSTJZSA-N 444.539 2.704 30 1 IFEF O=C1COc2cc3[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)nc3cc2N1 587088732 ATXUYTBXTPCRFY-UHFFFAOYSA-N 433.211 2.976 30 1 IFEF C=C1C[C@H](OC(C)=O)[C@@]23C(C(=O)OC)=CCC[C@@H]2[C@@]12C[C@H](c1ccoc1)O[C@@H]2O[C@H]3O 2356332586 HTVMZRDDOHBSER-GVACREHWSA-N 430.453 2.790 30 1 IFEF C=C([C@H](CC=C(C)C)OC=C(C)C(C)=O)[C@@H]1[C@H](OC(C)=O)C(=O)[C@]2(C)O[C@H]2[C@H]1OC(C)=O 2356350084 URBRCDNEUMJWBP-HHNLCZHGSA-N 448.512 2.997 30 1 IFEF O=C(O)c1cn(-c2ccc(F)cc2F)c2nc(N3CCC(=NO)CC3)c(F)cc2c1=O 29203372 DFMILIXBNASYAD-UHFFFAOYSA-N 432.358 2.932 30 1 IFEF O=C1Nc2ccc(Cl)cc2/C1=N/NC(=S)N1CCN(c2ccccc2[N+](=O)[O-])CC1 96908841 SBIYNEBTLQYSIN-UHFFFAOYSA-N 444.904 2.601 30 1 IFEF COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NC[C@H]1CCCO1 1857615423 FDBRKDASFQRWPN-BHIFYINESA-N 449.551 2.879 30 1 IFEF CC1=CSC(=c2[nH]c(CCCCC(=O)Nc3ccccc3)nc2=C2C=CC(=O)C(O)=C2)N1 2356621033 MGFSHYGKFUBTDY-UHFFFAOYSA-N 448.548 2.756 30 1 IFEF COC1=CC(=O)C2=C(C1=O)[C@H](c1cc(OC)c(OC)cc1OC)[C@H](C)[C@@](C)(OC)[C@H]2OC 2356733123 WOHCNRWBQRIZMB-REVZFLJLSA-N 446.496 2.845 30 1 IFEF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2cc(C#CC3CCCC3)ccc2S1(=O)=O 95699518 DUVQMJBDYVSPLO-FGSXEWAUSA-N 434.602 2.559 30 1 IFEF CC(=O)O[C@@H]1C#C/C=C/C#CC[C@H]2C(=O)N(C(=O)NCCc3ccc4ccccc4c3)[C@H]12 169364646 FFEYYLXXWODNDS-JAGGZPCASA-N 426.472 2.817 30 1 IFEF CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@@]21C 2356383468 NTDDKQGHIJOKSN-DINNQYMZSA-N 444.524 2.699 30 1 IFEF Cc1ccc2c(c1)/C(=N\c1nc(NC3CC3)c3ncn([C@@H]4C=C[C@@H](CO)C4)c3n1)C(=O)N2 40564153 RAMKGHDFTJTBCT-UKRRQHHQSA-N 429.484 2.891 30 1 IFEF CC(C)(C)c1ccc(CO[C@H]2C[C@H](C(=O)NCCC#N)N(C(=O)c3cnccn3)C2)cc1 82213455 ALXDEHZNTZZVKB-PZJWPPBQSA-N 435.528 2.604 30 1 IFEF O=C(C1CCCC1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#Cc3cccc(F)c3)cc1)[C@@H]2CO 95797285 NEISCXVYFLTMJD-RMTZWNOUSA-N 446.522 2.913 30 1 IFEF CCOc1ccccc1CN=c1[nH]cc(C#N)c(=NC[C@@]23C[C@H]4C[C@@H](C2)[C@H](N)[C@H](C4)C3)[nH]1 1857764283 DQFFRXNJYORHBF-JSKUAUQASA-N 432.572 2.768 30 1 IFEF C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(=CCOC(C)=O)COC(C)=O)CC(=C)[C@@H]1CC=C(C)[C@@H]12 2356592918 PNORYAPFGPETGD-KNOXWWKRSA-N 444.480 2.591 30 1 IFEF CC(=O)O[C@H]1C[C@H]2C(C)(C)C=C[C@@H](OC(C)=O)[C@@]2(C)[C@@H]2C[C@H]3OC(=O)C(C)=C3[C@H]3O[C@]123 2356637642 ZHVJRNZAMURVAT-HXVQSSHPSA-N 430.497 2.871 30 1 IFEF COC1=C[C@@H](C)[C@H]2C[C@H]3OC(=O)C[C@H]4[C@@H](C)[C@H](OC)[C@@H](OC(C)=O)[C@H]([C@@]2(C)C1=O)[C@]43C 33833008 JFFUKRBVELYCPJ-ORVGMLEOSA-N 434.529 2.912 30 1 IFEF biogenic,in-vitro CC(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12 73197206 POAHBHREUYLXRM-SRZZPIQSSA-N 426.458 2.892 30 1 IFEF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@@H]1CN(C)C 95709534 LWEPDIWGKODBDO-DRSNIGMVSA-N 443.569 2.555 30 1 IFEF CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccccn3)n2)CC1 221007214 UDQUVQQPWCKKEO-UHFFFAOYSA-N 425.493 2.760 30 1 IFEF CC(=O)O[C@@H]1C[C@H]2[C@@H](OC(C)=O)C=C3C[C@@](C)(C=CC3=O)C(=O)[C@@H](O)C(=C1C)C2(C)C 2356494562 HUMGGKRTITVYNP-WDEILDIUSA-N 430.497 2.618 30 1 IFEF CN(CCc1ccccn1)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(C#N)c1 2356848386 PEJDJCYROZPIEF-YZUZCNPQSA-N 432.572 2.960 30 1 IFEF COCC#Cc1ccc([C@@H]2[C@H]3CN(C(=O)NC4CCCC4)CCCCN3[C@H]2CO)cc1 95877259 LNDCJTLPGUEJLJ-TZRRMPRUSA-N 425.573 2.561 30 1 IFEF C[C@H](Nc1nc(N)nc(C(F)F)c1C#N)c1nc2cccc(F)c2c(=O)n1-c1cc[nH]n1 1772622295 QWUWIIQDHRNRNW-QMMMGPOBSA-N 441.377 2.602 30 1 IFEF CC[C@H](C)CC(=O)O[C@@H]1C=C2C(COC(C)=O)=CO[C@H](OC(=O)C=C(C)C)[C@@H]2[C@@]12CO2 2356436383 KLQIXIQHWLZXBE-BVYMYZFFSA-N 434.485 2.972 30 1 IFEF CC(=O)C1=C(C)N(c2ccc(C)cc2)[C@@]2(O)C=CC(=O)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@]132 195517502 TWUBEYLDOQKVQB-DFCKQENNSA-N 442.471 2.682 30 1 IFEF COC[C@H](C)N1C(=O)[C@@]2(N=C1N)c1cc(C#CC3CC3)ccc1CC21CCC(OC)CC1 201240242 RWBSXRBMZAYYSD-NORAOPNRSA-N 435.568 2.967 30 1 IFEF NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2[C@H]1SC(=Nc1ccc(Cl)cc1)N2CC1CCCCC1 2356316073 BMDNEKFOOIBWGI-BCYZHJNNSA-N 437.993 2.921 30 1 IFEF CCC(=O)N(C)C[C@@H]1Oc2ncc(C#CCC(C)C)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95711812 VNHCXTAMNXCBMO-OPYAIIAOSA-N 429.561 2.568 30 1 IFEF COc1ccc(N2CCN(C(=S)N/N=C3\C(=O)Nc4ccc(Cl)cc43)CC2)cc1 96908830 WUARTMOBKQISRG-UHFFFAOYSA-N 429.933 2.702 30 1 IFEF NS(=O)(=O)c1cccc2cncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c12 587896512 RDQRIYDQAASSRY-UHFFFAOYSA-N 448.331 2.899 30 1 IFEF O=C(NO)c1ccc(CCN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)cc1 1857746250 CVFBZTABCOVCDI-UHFFFAOYSA-N 445.475 2.634 30 1 IFEF COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C(C)(C)C#N)cc2)CC3)cc1 146783678 KKCRKZWPFHHMCO-UHFFFAOYSA-N 429.480 2.984 30 1 IFEF CCOC(=O)c1cnc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnn2c1 587888328 GKIWFHOQCBASEC-UHFFFAOYSA-N 431.279 2.923 30 1 IFEF C[Si](C)(C)C#Cc1cc(S(C)(=O)=O)cc(S(=O)(=O)c2ccc(CN)s2)c1 1857553334 LYUKEUFWSPIUKQ-UHFFFAOYSA-N 427.645 2.672 30 1 IFEF Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@@](O)(c2ccccc2)c2cccnc2)CC1 13833203 IGDPZQCLVSGOAP-AOYPEHQESA-N 441.535 2.820 30 1 IFEF O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](CS)Cc2ccccc2)CS[C@H]1c1ccccc1 26285347 ZRXYQWSANXCOEH-FGSXEWAUSA-N 444.578 2.619 30 1 IFEF C=CCOc1cc(C)c(C[C@@H](N)C(=O)N[C@H](C)C(=O)NCCCc2ccccc2)c(C)c1 28002433 CUHPPIMVEZCFHU-HYBUGGRVSA-N 437.584 2.992 30 1 IFEF CN(C)c1ccc([C@@](O)(C#Cc2cn3nc(-c4ccco4)nc3c(N)n2)C(F)(F)F)cc1 95607645 YCKOOJDAQVTUDQ-FQEVSTJZSA-N 442.401 2.834 30 1 IFEF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)C 95699287 DUVQMJBDYVSPLO-NPPFBWRTSA-N 434.602 2.559 30 1 IFEF CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(C#N)cc3[C@@]23NC(=N)N(C[C@@H]2CCCO2)C3=O)C[C@H]1C 473198066 RRWJBJFMOGIAEN-XNZIQMTDSA-N 436.556 2.923 30 1 IFEF C=C(C)[C@@H]1CC=C(C(=O)OC)CC(=O)C[C@](C)(O)C=C2C=C(C(=O)OC)[C@@](OC)(C1)O2 2356588242 MRNBCVZNASEYRL-UZFJHSOTSA-N 434.485 2.528 30 1 IFEF C=C[C@](C)(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]21C)O[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O 2356658395 QVXVVPCDFSDCBD-XDISFVSDSA-N 438.605 2.937 30 1 IFEF Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@H](c2ccccc2)N2CCOC2=O)CC1 13833261 CETMEQRKGQVKGS-FGZHOGPDSA-N 433.512 2.683 30 1 IFEF CN1C(=O)C([C@H]2C3=C(CCCC3=O)Oc3ccc(Br)cc32)C(=O)N(C)C1=O 299841260 YVIVJMCGZLSTCR-CQSZACIVSA-N 433.258 2.599 30 1 IFEF Cn1nc(-c2nc3cc(C#N)cc(Cl)c3[nH]2)c(I)c1C(=O)O 587179480 ATPPVUYROLIAHG-UHFFFAOYSA-N 427.589 2.791 30 1 IFEF CN1C(=O)[C@H]2CN(Cc3c2c2ccccc2n3Cc2ccc(/C=C/C(=O)NO)cc2)C1=O 1772592822 USYSIRQEIVMRRQ-ZGKFYVQTSA-N 430.464 2.699 30 1 IFEF CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H]2O[C@H](OC)C[C@@H]2C[C@@H](C)C(=O)C=CC(C)=C[C@H]1CO 2356527838 OLYODQNVRZWTDC-BKGRRPOGSA-N 438.561 2.793 30 1 IFEF CC1(C)C(=O)C=C[C@@]2(C)C1=C(O)C(=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=C[C@@H](O)OC3=O)C[C@@H]3O[C@]312 2356764960 CPMCNKDHOFJOKA-APYLQARHSA-N 440.492 2.544 30 1 IFEF N#C[C@]12CCC3(OCCO3)C3=CO[C@H](Cc4cc(I)c(O)cc41)[C@@H]32 96916989 PNSGHXBUBHJPJG-BRWVUGGUSA-N 437.233 2.750 30 1 IFEF CC(=O)Nc1ccc(Nc2nccc(-c3ccc(N4CCC[C@@H]4C(N)=O)c(C#N)c3)n2)cn1 113826392 UVDGBQZYCWLDNX-HXUWFJFHSA-N 442.483 2.566 30 1 IFEF C=CC(C)(C)[C@]12Nc3cc4c(cc3[C@]1(O)C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12)C=CC(C)(C)O4 2356326251 WEXJWWWGKFNWHW-CTOUCQIYSA-N 449.551 2.998 30 1 IFEF C=CCC(=O)Nc1c2n(c(=O)n(CCc3scnc3C)c1=O)[C@@H](c1ccccc1)CN2 82210102 AAOSWMGLBLVKGH-MRXNPFEDSA-N 437.525 2.547 30 1 IFEF O=C(c1ccccc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1 95795861 HLUMIGPJDFVQJK-WEWMWRJBSA-N 436.511 2.898 30 1 IFEF CC(=O)C1=C(C)N(c2ccc(C)cc2)[C@]2(O)C=CC(=O)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@]132 195517503 TWUBEYLDOQKVQB-HRNNMHKYSA-N 442.471 2.682 30 1 IFEF Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1 586958667 KSICSRVGZKUZNO-UHFFFAOYSA-N 435.458 2.718 30 1 IFEF C=C(C)c1c2ncn(CC3(O)CCN(C(=O)C[C@@H](C)c4ccccc4)CC3)c(=O)c2nn1C 1857775318 DCUPIMILEVPMGQ-GOSISDBHSA-N 449.555 2.710 30 1 IFEF C=C[C@]1(C)[C@H](OC(C)=O)[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@H](OC(=O)C(C)C)[C@@H]1C(=C)COC(C)=O 2356536601 ZAKFTJGESDMPOC-OOFXRJOOSA-N 436.501 2.605 30 1 IFEF Cn1nc(C(=O)O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1OC(F)F 587891631 CWTHRILIPMXAJF-UHFFFAOYSA-N 432.210 2.737 30 1 IFEF CC(=O)Nc1nc(-c2cccc(NS(=O)(=O)c3ccc(C#CCO)cc3)c2)cs1 1772644387 OREMBULAMOJZAU-UHFFFAOYSA-N 427.507 2.913 30 1 IFEF COCCNC(=O)C[C@@H]1C[C@H](C(C)C)[C@@H](CNS(=O)(=O)c2cccc(C#N)c2)C=C1C 2356305429 VXRODCJUVOZNFW-TUNNFDKTSA-N 447.601 2.844 30 1 IFEF C[C@@H]1O[C@@H]2OC(=O)[C@]3(C)C[C@@H]4[C@]5(CO5)C5=CC(=O)OC(C)(C)C5=C[C@@H]5OC1=C([C@@H]23)[C@]54C 2356347458 RGQOTIXSCBSMSR-WSPBSXHQSA-N 426.465 2.560 30 1 IFEF