smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CN[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](NC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 2048536987 GMRLXGPVRYYJHB-HZPDHXFCSA-N 512.338 6.983 30 20 KKED CCCCCCCC[C@H](CCCCCC)C(=O)OCCCCCCCN(CCCO)CCCCCCCOC(=O)[C@H](CCCCCC)CCCCCCCC 2332241010 RTZKNXBOCNQJHW-ZLFVLTGHSA-N 780.317 14.333 30 20 KKED CCCCCCCCn1c(=O)c2ccc3c(=O)n(CCCCCCCC)c(=O)c4c(Br)cc(c1=O)c2c34 725328417 IRFRZKDWNUGJIU-UHFFFAOYSA-N 569.540 6.549 30 20 KKED C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)c1ccnc2ccccc12 642771818 FWJUZWUOETZTNW-INSIIIQSSA-N 600.563 6.662 30 20 KKED O=C(O)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F 215695950 ZGINCXHGFXLOKC-NUNKFHFFSA-N 562.075 5.511 30 20 KKED COc1cc(-c2nnc(S[C@H](C)C(=O)Nc3ccccc3C#N)n2C2CCCCC2)cc(OC)c1OC 514375678 SYIAXBATMNMXDU-QGZVFWFLSA-N 521.643 5.467 30 20 KKED CCOc1cc2ncc(C#N)c(N(O)c3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C 2048529245 CCRXSEZCKZPUTL-VQHVLOKHSA-N 573.053 5.716 30 20 KKED COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(=NC(=O)c4ccccc4)nc3O)[C@@H](OC)[C@H]2OP(N)OCCC#N)(c2ccccc2)c2ccc(OC)cc2)cc1 1857787755 LLWLVXFZYBWYJJ-SWCUAELQSA-N 779.787 5.769 30 20 KKED CCCCCCCCCCCc1c(Br)sc2cc(-c3ccc(-c4cc5sc(Br)c(CCCCCCCCCCC)c5s4)c4nsnc34)sc12 2171424202 RSMRZDWNDHEJBK-UHFFFAOYSA-N 878.997 17.249 30 20 KKED CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCNC(=O)OCCOC)OC(=O)CCCCCCC/C=C\CCCCCCCC 2382215063 DRADMHSPZFDWOL-PMXUJQMFSA-N 846.137 12.023 30 20 KKED C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(O)cc12 139435151 PUJICWBMQMYISO-IWSVTGILSA-N 550.499 6.773 30 20 KKED CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(S(=O)(=O)O)cc21 498035585 LTIDBSJSIFTEDW-UHFFFAOYSA-O 964.105 6.242 30 20 KKED CCOC(=O)c1c(B2OC(C)(C)C(C)(C)O2)cnn1C(c1ccccc1)(c1ccccc1)c1ccccc1 575624801 OZNFCOOAMUHGSY-UHFFFAOYSA-N 508.427 5.199 30 20 KKED CC1(C)C(=CC=C2C=C(I)C(=O)C(I)=C2)N(CCCS(=O)(=O)O)c2ccccc21 1857524377 SFPKEYWHHIHKEO-UHFFFAOYSA-N 637.277 5.093 30 20 KKED C=C(C)[C@@H]1CC[C@]2(C)C[C@H]1c1c(O)c3c(c(CC=C(C)C)c1O2)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(\C)C(=O)O)C4=O)C3=O 1776029258 NVYMXCXFPJLTOZ-MRIVFEMGSA-N 628.762 6.940 30 20 KKED CCCCCCCCC1(CCCCCCCC)c2cc(-c3sc(C)cc3CCCCCC)ccc2-c2ccc(-c3sc(-c4ccc(C)c5nsnc45)cc3CCCCCC)cc21 2382215084 HFDANIZSVQNVBP-UHFFFAOYSA-N 885.450 19.445 30 20 KKED CCOc1ccc(C(=O)/C(=C(/S)Nc2ccc(Cl)cc2Cl)[n+]2ccc3c(c2)CCCC3)cc1 22731086 SMOPUVQFJZQBNN-UHFFFAOYSA-O 500.471 6.609 30 20 KKED CCCCCCCCC1(CCCCCCCC)c2cc(-c3c4ccccc4c(-c4c5ccccc5cc5ccccc45)c4ccccc34)ccc2-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc21 202275525 JOLJDYOOUWTIQJ-UHFFFAOYSA-N 943.331 21.966 30 20 KKED CCCCCC[C@H](CCCC)Cc1ccc(-c2c3cc(B4OC(C)(C)C(C)(C)O4)sc3c(-c3ccc(C[C@H](CCCC)CCCCCC)s3)c3cc(B4OC(C)(C)C(C)(C)O4)sc23)s1 1942508912 SADXPZXHIIUGCN-MAZIBIHTSA-N 943.122 16.810 30 20 KKED CCCCCCOC(=O)N=C(N)c1ccc(NCC(=O)N(C)c2ccc(C(=O)N(CCC(=O)OCC)c3ccccn3)cc2NC(=O)OCCCCCC)cc1 2048531938 PMEQWMAZTKEHAQ-UHFFFAOYSA-N 773.932 7.308 30 20 KKED N#Cc1ccc(-c2cc3c4cc(-c5ccc(C#N)cc5)c(-c5ccc(C#N)cc5)cc4c4cc(-c5ccc(C#N)cc5)c(-c5ccc(C#N)cc5)cc4c3cc2-c2ccc(C#N)cc2)cc1 2048532802 QXANORXTUQQVDF-UHFFFAOYSA-N 834.942 14.378 30 20 KKED CCCCCCCCCCCCCCc1csc(-c2cc(CCCCCCCCCCCCCC)cs2)c1 2332240943 DEGTUAHTCKLZRK-UHFFFAOYSA-N 559.026 13.964 30 20 KKED CCCCCCCCCCC[C@@H](C[C@H](O)[C@H](CCCCCC)C(=O)N[C@H](C)c1ccccc1)OC(=O)[C@H](CC(C)C)NC=O 1690154904 VRTOQAVTQOAFHC-IZIWAXSGSA-N 616.928 8.195 30 20 KKED CCCCCCCCCCCOC(=O)CCCCCCN(CCCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC 2332240994 OVAQNMQDSDTCSS-UHFFFAOYSA-N 738.236 13.449 30 20 KKED O=C1C=C2C(=Nc3c(cc(-c4ccc5ccc6cccc7ccc4c5c67)c4ccccc34)C23c2ccccc2-c2ccccc23)c2ccccc21 1857795718 GYVIZGPXIHVMGI-UHFFFAOYSA-N 645.761 11.976 30 20 KKED CCOc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3cc(OCC)c(OCC)c(OCC)c3)o2)cc1 514375706 VJMYMGGETOVBRB-UHFFFAOYSA-N 540.642 5.370 30 20 KKED C[C@@H]1C[C@@H](C(C)(C)C)[C@H](OC(=O)[C@H](c2nc(-c3ccc(C(C)(C)C)cc3)n[nH]2)[C@@H](C#N)C(=O)O)[C@@H](C(C)(C)C)C1 585665922 OVFJHVGVUQNVAA-CDXAVQHRSA-N 550.744 6.743 30 20 KKED CCC(CC)c1cc[n+](/C(C(O)=C2C=CC(=NC(C)=O)C=C2)=C(/S)Nc2ccc3c(c2)CCC3)cc1 920394270 KSRXUECNKIKDJY-UHFFFAOYSA-O 500.688 6.460 30 20 KKED O=P1(NS(=O)(=O)C(F)(F)F)Oc2c(-c3c(F)c(F)c(F)c(F)c3F)cc3ccccc3c2-c2c(c(-c3c(F)c(F)c(F)c(F)c3F)cc3ccccc23)O1 1988187935 REZSEMOOQKAGSK-UHFFFAOYSA-N 811.468 10.704 30 20 KKED CC(C)c1cccc(C(C)C)c1NC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[N@@+]1([O-])CCC[N@+]1([O-])[C@H](C(=O)Nc2c(C(C)C)cccc2C(C)C)C[C@@H]2CCC[C@@H]21 2239474148 AUXDXJFVTHFWLI-OBDBKECDSA-N 701.009 9.659 30 20 KKED C=C[C@H]1C[N@+]2(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12 952961423 NENDKISITPLPDR-CVKCSIQJSA-N 521.525 6.917 30 20 KKED CN(C)c1cc[n+](/C(C(=O)c2ccc(Cl)s2)=C(/S)Nc2ccc(OC(F)(F)F)cc2)cc1 14872558 LFJQDKSRIUZFSF-UHFFFAOYSA-O 500.975 5.705 30 20 KKED O=C(O)c1ccc(-c2cc(C#Cc3cc(C(=O)O)cc(C(=O)O)c3)cc(-c3ccc(C(=O)O)cc3)c2)cc1 2048532841 VSAIEBFHKOGCQK-UHFFFAOYSA-N 506.466 5.213 30 20 KKED CCOc1ccc(N=Nc2ccc(-c3ccc(N/N=C4\C(=O)C=Cc5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c54)cc3)cc2)cc1 256206838 WMHDECCBXCBXTB-OIZFXJAHSA-N 632.676 6.073 30 20 KKED CCCCCCn1c2cc(B3OC(C)(C)C(C)(C)O3)sc2c2sc(B3OC(C)(C)C(C)(C)O3)cc21 202834375 WRUGPOXHDAJTMZ-UHFFFAOYSA-N 515.359 6.096 30 20 KKED CCCCCC[C@@H](CCCC)Cc1ccc(-c2c3cc(B4OC(C)(C)C(C)(C)O4)sc3c(-c3ccc(C[C@H](CCCC)CCCCCC)s3)c3cc(B4OC(C)(C)C(C)(C)O4)sc23)s1 1942508914 SADXPZXHIIUGCN-XPSQVAKYSA-N 943.122 16.810 30 20 KKED CCc1cc(C)cc(CC)c1NC(=O)[C@@H]1CCCC[N@@+]1([O-])CCC[N@+]1([O-])CCCC[C@H]1C(=O)Nc1c(CC)cc(C)cc1CC 1911936385 NXOFOSZCXHWGOG-WXKUUGAPSA-N 620.879 7.255 30 20 KKED CCCCCCCCCCCCCC(=O)N[C@@H](CSC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)C(=O)O 150339844 LUVAYRABDNRBLY-GWRSVMHXSA-N 826.323 13.847 30 20 KKED CCCCCCCCCC(=O)O[C@H]1CCC(C)=C(/C=C\C2=CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCCC(C)C)C1 2048531966 SHPULLBPHHLKCG-CZWPXGLSSA-N 538.901 11.311 30 20 KKED CCCCCCCCc1ccc(CCc2cc(CCC(N)(CO)CO)ccc2CCCCCCCC)cc1 140766831 YRSXESKDUWORBC-UHFFFAOYSA-N 523.846 7.893 30 20 KKED N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12 1857792708 LGFJTUVGPSWGPD-IPMKNSEASA-N 513.450 5.468 30 20 KKED C=C[C@H]1C[N@+]2(Cc3cc(F)cc(F)c3)CC[C@H]1C[C@@H]2[C@@H](OCc1cc(C(C)(C)C)cc(C(C)(C)C)c1Br)c1ccnc2ccccc12 2332241235 OMTJEOUGXPUGCZ-LBEGYIADSA-N 702.748 10.740 30 20 KKED O=C(O)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F 100112109 ZGINCXHGFXLOKC-PZGQECOJSA-N 562.075 5.511 30 20 KKED C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)c1ccnc2ccccc12 575629742 FWJUZWUOETZTNW-XPRYDPGISA-N 600.563 6.662 30 20 KKED CC1(C)[C@H](NC(=O)c2ccc(N3CCN(CC4CCN(c5ccc6c(c5)C(=O)N([C@@H]5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)C(C)(C)[C@H]1Oc1ccc(C#N)c(Cl)c1 2048541317 BWDWHHAZFQBJQL-GCMHHYOISA-N 820.391 5.263 30 20 KKED CCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC 2332241136 PPRICSSYXVUHOO-UHFFFAOYSA-N 738.236 13.449 30 20 KKED CCCCCCCCCCCCCCCCOc1c(OCCCCCCCCCCCCCCCC)c2cc(Br)cnc2c2ncc(Br)cc12 1848350162 VTVQCMPTCHWYKW-UHFFFAOYSA-N 818.864 16.028 30 20 KKED CCCCCCCCc1cc2scc(-c3ccnc(-c4cc(-c5csc6cc(CCCCCCCC)sc56)ccn4)c3)c2s1 97972220 PCDGDZVGOFUGHL-UHFFFAOYSA-N 657.052 13.836 30 20 KKED C#Cc1cccc(NC(=S)/C(=C(/O)C2=C(C)/C(=C(/O)OCC)N=C2C)[n+]2ccc3c(c2)CCCC3)c1 726572968 SOFWQBNZXKZONW-UHFFFAOYSA-O 500.644 5.555 30 20 KKED CCCCCCCCC=CCCCCCCCCOC[C@H](C[N+](C)(C)C)OCCCCCCCCC=CCCCCCCCC 1875251774 RYOFERRMXDATKG-WBCKFURZSA-N 635.139 13.169 30 20 KKED C=C1CC[C@H]2[C@@](C)(CO)[C@@H](O)CC[C@]2(C)[C@H]1/C=C/C1=C[C@@H]([C@@H](C[C@H]2C(=C)CC[C@H]3[C@@](C)(CO)[C@@H](O)CC[C@]23C)C2=CCOC2=O)OC1=O 1875251958 WQHWOZANSOUSAY-ICLPXKPSSA-N 664.880 5.368 30 20 KKED CN(C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 2048528842 HFCHAXMFYMUTRZ-UHFFFAOYSA-N 704.386 9.306 30 20 KKED CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CO)[C@@H](O)/C=C/CCCCCCCCCCCCC 85605959 OBFSLMQLPNKVRW-YDJRVJNNSA-N 563.952 10.119 30 20 KKED CC(C)CC(NCCOc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1)=C1C(=O)CC(C)(C)CC1=O 1857776066 KPKNTLUJYIYWLJ-XIFFEERXSA-N 652.788 6.448 30 20 KKED Cc1ccc(C(=O)/C(=C(/S)Nc2ccc(Oc3ccccc3)cc2)[n+]2cccc(O)c2)cc1[N+](=O)[O-] 22730172 RUGZTMVTKGWPAX-UHFFFAOYSA-O 500.556 5.740 30 20 KKED N#Cc1cccc2c1CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)F)nc1O)C2 2048516699 BMQXGPBUQGPLOV-UHFFFAOYSA-N 510.324 6.292 30 20 KKED CCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCC(=O)O[C@@H](CCCCCCC)CCCCCCCC 2332241195 ZPWOENDFOPUZKW-FAIXQHPJSA-N 682.128 11.889 30 20 KKED CCCCCCCCCCCCCCCCCCCCCCOc1ccc(C=O)c(OCCCCCCCCCCCCCCCCCCCCCC)c1 163404129 NQQCLUUOIHXCFY-UHFFFAOYSA-N 755.310 17.901 30 20 KKED CC(C)c1cccc(C(C)C)c1NC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[N@+]1([O-])CCC[N@+]1([O-])[C@H](C(=O)Nc2c(C(C)C)cccc2C(C)C)C[C@@H]2CCC[C@@H]21 2239474149 AUXDXJFVTHFWLI-ZIQKTNKESA-N 701.009 9.659 30 20 KKED CCCCCCCCCCCOC(=O)CCCCCN(CCCO)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC 2332240996 PLFYZWLZPLFNBW-UHFFFAOYSA-N 710.182 12.669 30 20 KKED Cc1ccc(N/C(S)=C(/C(=O)c2ccc([N+](=O)[O-])cc2)[n+]2ccc(Cc3ccccc3)cc2)cc1F 11082768 PUBYGRDHPDZCOD-UHFFFAOYSA-O 500.575 5.972 30 20 KKED COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=NC(=O)COc4ccc(C(C)(C)C)cc4)nc3O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 2297752808 LEQKIVPWINWUJA-SBNRUCBVSA-N 920.057 9.367 30 20 KKED C=CCn1c(S[C@H](C)C(=O)N(c2nccs2)C2CCCCC2)nnc1[C@H]1COc2ccccc2O1 514404860 LNSYXVFDSJQYQP-DYESRHJHSA-N 511.673 5.280 30 20 KKED C=CCn1c(CCN2CCCCC2)nnc1S[C@@H](C(=O)Nc1cc(C)ccc1OC)c1ccccc1 514391472 KSGCJWCOESMDBZ-AREMUKBSSA-N 505.688 5.282 30 20 KKED CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1 205171938 HBLMHBPXJIPYGH-UHFFFAOYSA-N 571.611 9.374 30 20 KKED COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(O)nc(/N=C\N(C)C)nc43)[C@H](F)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 1857787750 BUKKJOTXODUNQK-RYYDNALKSA-N 842.910 7.676 30 20 KKED CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCNC(=O)OCCOC)OC(=O)CCCCCCCCCCCCCCC 199973343 UWAHUJKYTUZSEJ-KXQOOQHDSA-N 794.061 10.910 30 20 KKED CCCCCCCC[C@@H](CCCCCC)C(=O)OCCCCCCCCN(CCO)CCCCCCCCOC(=O)[C@H](CCCCCC)CCCCCCCC 2332240941 DAWROAWEOFQHNY-URZIEALYSA-N 794.344 14.723 30 20 KKED CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccncc4)n3CCOC)c2C#N)C1 514292576 NTKBTEFTMUHNOL-SFHVURJKSA-N 524.716 5.192 30 20 KKED Fc1cc(C(F)(F)F)cc([C@@](Cc2ccccc2)(Nc2nc(C(F)(F)F)c(Br)s2)c2ccc(Cl)cn2)c1 150386527 XZBZVJIKMDSBLN-JOCHJYFZSA-N 624.807 8.729 30 20 KKED C#Cc1cccc(NC(=S)/C(=C(/O)c2[nH]c(C)c(C(C)=O)c2CC)[n+]2ccc(C(CC)CC)cc2)c1 726573136 MULROQIFBFTLRR-UHFFFAOYSA-O 500.688 6.584 30 20 KKED CCOc1cc(-c2nnc(SCC(=O)N(CCC#N)c3cccc(Cl)c3)o2)cc(OCC)c1OCC 514375867 XVQJMBKKOUWAKQ-UHFFFAOYSA-N 531.034 5.625 30 20 KKED CC1(C)[C@H]2CC=C(C[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)P(=O)(O)O)[C@@]1(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2 1904253939 LNEPCWJDHNOHNZ-VSUDMRMVSA-N 654.428 9.685 30 20 KKED C=CCn1c(S[C@@H](C)C(=O)N(c2nccs2)C2CCCCC2)nnc1[C@@H]1COc2ccccc2O1 514404863 LNSYXVFDSJQYQP-UWJYYQICSA-N 511.673 5.280 30 20 KKED CCCC[C@H](CC)C[C@@]1(C[C@H](CC)CCCC)c2ccccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21 2332241028 WHPGZUXUBWFFIV-BMKZJLTLSA-N 516.619 9.465 30 20 KKED CC1(C)OB(c2ccc(C(=C(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2)OC1(C)C 1848350012 IMKQIUDDYPXPIU-UHFFFAOYSA-N 836.302 7.891 30 20 KKED C=CCn1c(CCN2CCCCC2)nnc1S[C@H](C(=O)Nc1cc(C)ccc1OC)c1ccccc1 514391473 KSGCJWCOESMDBZ-SANMLTNESA-N 505.688 5.282 30 20 KKED CCCCCCCCn1c2cc(Br)ccc2c2cc3c(cc21)c1ccc(Br)cc1n3CCCCCCCC 97950285 HFMSSMCMAMHDMB-UHFFFAOYSA-N 638.532 12.148 30 20 KKED CC(=O)c1c(C)[nH]c(C(=O)/C(=C(/S)Nc2ccc(Oc3ccccc3)cc2)[n+]2cccc(O)c2)c1C 10170993 DJXUOIAXLOTDIM-UHFFFAOYSA-O 500.600 5.670 30 20 KKED C(#Cc1cc(C#Cc2ccncc2)cc(-c2cc(C#Cc3ccncc3)cc(C#Cc3ccncc3)c2)c1)c1ccncc1 2048532737 KSSJDVSJCJKTPX-UHFFFAOYSA-N 558.644 6.533 30 20 KKED CCCCCCCCCC[C@H](CCCCCCCC)CC1=CC(c2c3c(c(-c4cc(C[C@H](CCCCCCCC)CCCCCCCCCC)cs4)c4nsnc24)N=S=N3)=S=C1 1988187898 FCAOYICUWYIAES-PIYFIQLCSA-N 919.578 19.870 30 20 KKED CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cccc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C(=O)C#CCN3CCOCC3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2 2114745133 KXMPBNBAZLJBDS-GUZCBZAASA-N 985.240 5.413 30 20 KKED CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCO)CCCCCCCC(=O)OCCCCCCC 2332241186 YQDAAFUIPAEQEQ-UHFFFAOYSA-N 696.155 12.279 30 20 KKED Cc1c(C#N)c(NC(=O)CSc2nnc(N3C[C@@H](C)C[C@H](C)C3)n2Cc2ccco2)n(Cc2ccco2)c1C 514392815 CYFJRCFGGOLNQA-OALUTQOASA-N 547.685 5.064 30 20 KKED CCCCCCCCc1ccc(-c2cc3sc4cc(-c5ccc(CCCCCCCC)cc5)sc4c3s2)cc1 150138832 UYFSKHNECYRXBJ-UHFFFAOYSA-N 572.949 13.318 30 20 KKED CCCCCCCC[C@H](CCCCCC)C(=O)OCCCCCCN(CCO)CCCCCCOC(=O)[C@@H](CCCCCC)CCCCCCCC 2332240952 HBLKCTGTEYWIPZ-CXNSMIOJSA-N 738.236 13.162 30 20 KKED Oc1c(/C=N/[C@@H](c2ccccc2)[C@@H](/N=C/c2cc3ccccc3c(-c3c(Cc4ccccc4)ccc4ccccc34)c2O)c2ccccc2)cccc1-c1c(Cc2ccccc2)ccc2ccccc12 2382215247 CKMCCLJTVUYUHF-IKVNSHIRSA-N 903.138 16.094 30 20 KKED CCC(CC)c1cc[n+](/C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(/S)Nc2ccc(F)c(Cl)c2)cc1 10754743 OFKJAUMASCAMDM-UHFFFAOYSA-O 501.003 6.629 30 20 KKED CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/CCCCCCCCC 1988182125 GQVBSOVDJKCLGM-ALHXMKKXSA-O 879.193 13.237 30 20 KKED CCCCCCCCCCCCC(CCCCCCCCCCCC)n1c2cc(Br)ccc2c2ccc(Br)cc21 2171559360 LHVKFTAIYPPYLT-UHFFFAOYSA-N 675.678 14.483 30 20 KKED CC1(C)O[C@H]2[C@H](O1)C(c1ccc(C(F)(F)F)cc1)(c1ccc(C(F)(F)F)cc1)O[PH](=O)OC2(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1 2048556816 UJFBOJDJQPLQEM-NSOVKSMOSA-N 784.530 10.906 30 20 KKED Cc1cc(N(CCC#N)C(=O)CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)ccc1Cl 514391607 NKMJSTBPZHUTCS-GOSISDBHSA-N 502.065 5.186 30 20 KKED O=C(/C(=C(\S)Nc1cccc(Br)c1)[n+]1ccc2c(c1)CCCC2)c1cccc(Cl)c1 15247650 PGCACUYSGFSJNB-UHFFFAOYSA-O 500.869 6.320 30 20 KKED CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCCOCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2332240965 JHTBXVQBKWPFDP-APTGCCNASA-N 628.851 6.746 30 20 KKED O=C(/C(=C(\S)NC[C@H]1CCCO1)[n+]1ccc(Cc2ccccc2)cc1)c1ccc(Cl)cc1Cl 22690753 JXJYYRBIWVCLHD-OAQYLSRUSA-O 500.471 5.579 30 20 KKED O=C(O)c1cc(C#Cc2ccc(-c3cc(-c4ccc(C#Cc5cc(C(=O)O)cc(C(=O)O)c5)cc4)cc(-c4ccc(C#Cc5cc(C(=O)O)cc(C(=O)O)c5)cc4)c3)cc2)cc(C(=O)O)c1 150342008 MGBWLZYGYVLPHG-UHFFFAOYSA-N 870.822 9.076 30 20 KKED F/C(=C1/SC(/N=C(\S)c2ccc(C(F)(F)F)cc2)=NC1(C(F)(F)F)C(F)(F)F)C(F)(F)F 59862379 FVEVOPNRFOBVBL-BQYQJAHWSA-N 524.327 7.091 30 20 KKED CCCCCC[C@H](CCCC)Cc1ccc(-c2c3cc(B4OC(C)(C)C(C)(C)O4)sc3c(-c3ccc(C[C@@H](CCCC)CCCCCC)s3)c3cc(B4OC(C)(C)C(C)(C)O4)sc23)s1 1942508913 SADXPZXHIIUGCN-UWXQCODUSA-N 943.122 16.810 30 20 KKED CCCCCCCCCOC(=O)CCCCCCCN(CCCO)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC 2332240958 HOGLHYYCYXDPAX-UHFFFAOYSA-N 710.182 12.669 30 20 KKED N#Cc1ccsc1NC(=O)CSc1nnc(CNc2cccc(C(F)(F)F)c2)n1C1CCCCC1 514303181 VHCGUNBMAICQOH-UHFFFAOYSA-N 520.606 6.078 30 20 KKED C=C1CC[C@H](OC(=O)CCCCCCC)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C 97978963 ARPKBLFKZDOQKT-MOKSJEDKSA-N 510.847 10.530 30 20 KKED O=C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 142199765 HIVKFEZPOKLBMW-UHFFFAOYSA-N 528.105 6.106 30 20 KKED CCOC(=O)c1[nH]c(C)c(C(=O)/C(=C(/S)Nc2cccc3ccccc23)[n+]2ccccc2CC)c1C 11128000 UZZOXUQDPZNHCA-UHFFFAOYSA-O 500.644 5.862 30 20 KKED CNc1ncnc2c1ncn2[C@H]1O[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@H]1F 214840548 KEVCXRYRCXPTTF-FRNBGCCNSA-N 785.858 7.791 30 20 KKED CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCNC(=O)OCCNC(=O)CCC(=O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC 2382215059 CLLPKRQDKGHWHQ-OYJIOEIKSA-N 931.199 11.357 30 20 KKED CC(=O)Oc1cc2c(c(C(C)C)c1OC(C)=O)C(=O)C(C)=C(C1=C(C)C(=O)c3c(cc(OC(C)=O)c(OC(C)=O)c3C(C)C)C1=O)C2=O 68056921 QRAUZPDEXIYFCI-UHFFFAOYSA-N 658.656 5.726 30 20 KKED CCCCCCCC[C@H](CCCCCC)Cn1nc2c(-c3ccc([Sn](C)(C)C)s3)c(F)c(F)c(-c3ccc([Sn](C)(C)C)s3)c2n1 1988178567 HSSKGTNJLFIDAG-YEATYVTISA-N 869.409 11.594 30 20 KKED CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCC(=O)OCCCCCCC 2332241170 VAMJLSDWHVAKMW-UHFFFAOYSA-N 654.074 11.108 30 20 KKED CCCc1cc[n+](/C(C(=O)c2[nH]c(C)c(C(C)=O)c2C)=C(/S)Nc2ccc(OC(F)F)cc2)cc1 28793573 HCTNVDQXJCFNHO-UHFFFAOYSA-O 500.591 5.726 30 20 KKED CCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccccc3)c3cccc(C)c3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3C)cc21 1525902369 KDFPUYCQIRIAFD-UHFFFAOYSA-N 753.131 17.011 30 20 KKED CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCNC(=O)OCCCC=O)OC(=O)CCCCCCCCCCCCCCCCCCC 2382215088 XTQINVAYTPSMMY-QZNUWAOFSA-N 918.288 14.364 30 20 KKED C[C@@H]1C[C@@H](C(C)(C)C)[C@H](OC(=O)[C@H](c2nc(-c3ccc(C(C)(C)C)cc3)n[nH]2)[C@H](C#N)C(=O)O)[C@@H](C(C)(C)C)C1 585665924 OVFJHVGVUQNVAA-CHBXBOMKSA-N 550.744 6.743 30 20 KKED CCCC[C@H](CC)Cn1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2c2cc3c(cc21)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1n3C[C@@H](CC)CCCC 2332240955 HCKKXQHBFCLBSY-ACHIHNKUSA-N 732.668 10.934 30 20 KKED O=C(CCCC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)C[C@@H](c4ccc(CO)cc4)O3)cc2)c1)NO 1857788144 ISHRPSHKEZYGSX-YLJLHNITSA-N 723.827 5.414 30 20 KKED Oc1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc2c1C1(CC2)CCc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(O)c21 198538275 FTEQZGBBSPOTTH-UHFFFAOYSA-N 676.497 10.686 30 20 KKED CCCCCCCC[C@H](CCCCCC)Cn1c2cc(Br)ccc2c2cc3c(cc21)c1ccc(Br)cc1n3C[C@H](CCCCCC)CCCCCCCC 97950279 KBVAWJIRVXGPCX-LQDDJWCHSA-N 862.964 18.102 30 20 KKED Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CSc4nnc(C[C@@H]5CCS(=O)(=O)C5)n4C)c3C#N)C(C)(C)C2)o1 514403441 VNMMLSYENNUYQR-FNQPIQQGSA-N 597.788 5.136 30 20 KKED CCC(CC)c1cc[n+](/C(C(=O)c2cccc([N+](=O)[O-])c2)=C(/S)Nc2ccc(F)c(Cl)c2)cc1 10755830 GFHBICRYQYBXPQ-UHFFFAOYSA-O 501.003 6.629 30 20 KKED COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(O)nc(/N=C/N(C)C)nc43)[C@@H](F)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 2325706796 BUKKJOTXODUNQK-JQXAMHFHSA-N 842.910 7.676 30 20 KKED CC1C[C@H](C(C)(C)C)C(OC(=O)[C@H](c2nc(-c3ccc(C(C)(C)C)cc3)n[nH]2)[C@@H](C#N)C(=O)O)[C@@H](C(C)(C)C)C1 585665925 OVFJHVGVUQNVAA-MROQKCMOSA-N 550.744 6.743 30 20 KKED CC(=O)N1C=CN(c2ccc(CN(C(=O)/C=C/c3ccc(C(C)(C)C)cc3)[C@@H](Cc3ccccc3)C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)cc2)CC1 2048537002 MLKPLSBECDIFBD-TVNMEPFQSA-N 748.972 6.993 30 20 KKED CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CO)[C@H](O)/C=C/CCCCCCCCCCCCC 32790010 OBFSLMQLPNKVRW-YXCPDNIHSA-N 563.952 10.119 30 20 KKED CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3cn(CCC#N)c4ccccc34)n2[C@@H](C)COC)c1 514303084 TUMXMLZYKRUCMN-NRFANRHFSA-N 594.763 5.026 30 20 KKED CC1(C)OB(c2cc(-c3cc(B4OC(C)(C)C(C)(C)O4)cc4ccccc34)c3ccccc3c2)OC1(C)C 2088642665 FYGVFLVUXFBEMD-UHFFFAOYSA-N 506.260 6.258 30 20 KKED COC(=O)c1c(C)[nH]c(C(=O)/C(=C(/S)Nc2ccc(Oc3ccccc3)cc2)[n+]2ccccc2)c1C 10172413 ZQMQWGPSADLMTR-UHFFFAOYSA-O 500.600 5.549 30 20 KKED CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCN(CCCO)CCCCCCC(=O)OCCCCCCC 2332240976 LPTJFFFRDQIERN-UHFFFAOYSA-N 654.074 11.108 30 20 KKED CCCC[C@@H](CC)Cn1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2c2cc3c(cc21)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1n3C[C@H](CC)CCCC 2332240957 HCKKXQHBFCLBSY-ROJLCIKYSA-N 732.668 10.934 30 20 KKED CC1(C)OC[C@H](CCc2cc(Cc3ccccc3)c(CC[C@H]3COC(C)(C)O3)cc2C#CCNC(=O)C(F)(F)F)O1 261508207 QKMZTFLTPUSXSF-NSOVKSMOSA-N 573.652 5.476 30 20 KKED CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCN(CCCO)CCCCCCCC(=O)OCCCCCCC 2332240963 IJVIQUYFNXHUTL-UHFFFAOYSA-N 668.101 11.498 30 20 KKED CN(C(=O)[C@@H](NC(=S)N[C@@H]1CCCC[C@H]1/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)C(C)(C)C)c1ccccc1 642772013 DGGDLHZXOSXCPU-KLFUJXLASA-N 592.894 7.259 30 20 KKED CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCNC(=O)COCCN)OC(=O)CCCCCCCCCCCCCCCCC 2382215069 KDXVMNQSLFNTKJ-HUESYALOSA-N 849.185 11.190 30 20 KKED N#Cc1cc(-c2ccc(N3c4ccccc4Oc4ccccc43)cc2)c(-c2ccc(N3c4ccccc4Oc4ccccc43)cc2)cc1C#N 2332240710 HGVNXEVNBBVJGZ-UHFFFAOYSA-N 642.718 11.915 30 20 KKED COCCCn1c(C)c(C)c(C#N)c1NC(=O)CSc1nnc(COc2ccc(Cl)cc2Cl)o1 514389581 KIKBKVDMEJVZAR-UHFFFAOYSA-N 524.430 5.013 30 20 KKED CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCNCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12 1857791264 IPHXSDPNZAPRBA-FJQONBOJSA-N 982.512 9.805 30 20 KKED CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCNC(=O)CCC(=O)ON1C(=O)CCC1=O)OC(=O)CCCCCCCCCCCCCCCCC 2332241178 WTEHXKGZZJYCSX-VZUYHUTRSA-N 945.226 11.602 30 20 KKED COc1cccc(NCc2nnc(SCCC(=O)Nc3sc4c(c3C#N)CCC4)n2C2CCCCC2)c1 514402055 KUUJSTYMESTOCF-UHFFFAOYSA-N 536.727 5.947 30 20 KKED CC(C)(C)c1cc[n+](/C(C(=O)c2ccc3c(c2)OCCO3)=C(/S)Nc2ccc(F)c(Cl)c2)cc1 10757958 NUVHOYZCIBWZOC-UHFFFAOYSA-O 500.015 5.886 30 20 KKED O=C(Nc1cccc(C(=O)Nc2c(I)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)c1F)c1ccc(F)nc1 2048526645 IUJSREIEVDNHMT-UHFFFAOYSA-N 715.232 7.777 30 20 KKED CCCCCCCCCC[C@H](CCCCCCCC)COc1c2ccsc2c(OC[C@H](CCCCCCCC)CCCCCCCCCC)c2ccsc12 520869418 YWMYXQDUPQHOKO-PIYFIQLCSA-N 783.370 18.669 30 20 KKED CCCCCCCC[C@H](CCCCCC)C(=O)OCCCCCCN(CCCO)CCCCCCOC(=O)[C@@H](CCCCCC)CCCCCCCC 2332241026 WESYLBGVEJKNRX-GSVOJQHPSA-N 752.263 13.552 30 20 KKED CCCCCCCCCCCOC(=O)CCCCCCCCCN(CCO)CCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC 2332241149 RIIJVRMUANGILV-UHFFFAOYSA-N 794.344 15.009 30 20 KKED CC(C)(C)N(C(=O)O)[C@@H](CC(=O)N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F)Cc1cc(F)c(F)cc1F 2048532254 RJCLPUDYQKALOG-QZTJIDSGSA-N 722.609 5.371 30 20 KKED CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccccc3C2(C)C)=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccccc21 201857141 BMICCHYLJBUIFT-UHFFFAOYSA-O 702.894 6.693 30 20 KKED C=CCc1ccc(Oc2cc([C@H]3Oc4cc(CC=C)cc(Oc5ccc(CC=C)cc5)c4O[C@@H]3COc3ccc(CC=C)cc3-c3cc(CC=C)ccc3O)cc(O)c2O)cc1 154453550 CEXVGDLGKOJDMY-CWKLFTOFSA-N 826.986 12.658 30 20 KKED biogenic COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 1772769027 KHKXBZVFLSIARY-YRGZVQMCSA-N 771.831 7.331 30 20 KKED CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCN(CCCO)CCCCCCCC(=O)OCCCCCCC 2332241021 UVQGARKTPCOLDI-UHFFFAOYSA-N 682.128 11.889 30 20 KKED Cc1cccc(C)c1NC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[N@@+]1([O-])CCC[N@@+]1([O-])[C@H](C(=O)Nc2c(C)cccc2C)C[C@@H]2CCC[C@@H]21 1975380032 OHRCPEXQTDIZCE-UBMXSSLWSA-N 588.793 6.399 30 20 KKED CCCCCCCC[C@H](CCCCCC)C(=O)OCCCCCCCCN(CCO)CCCCCCCCOC(=O)[C@@H](CCCCCC)CCCCCCCC 2332240940 DAWROAWEOFQHNY-CRKOEVGVSA-N 794.344 14.723 30 20 KKED COc1ccc(C(OC[C@H]2O[C@H](n3ccc(=NC(=O)c4ccccc4)nc3O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 498036606 PGTNFMKLGRFZDX-COCHTACUSA-N 833.923 8.304 30 20 KKED CC1(C)OC[C@H](CCc2cc(Cc3ccccc3)c(CC[C@@H]3COC(C)(C)O3)cc2C#CCNC(=O)C(F)(F)F)O1 261508209 QKMZTFLTPUSXSF-WUFINQPMSA-N 573.652 5.476 30 20 KKED COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(O)ncnc43)[C@@H](F)[C@H]2OP(N)OCCC#N)(c2ccccc2)c2ccc(OC)cc2)cc1 1857787753 CLTCMBMJPORXDV-QECUSSDKSA-N 688.653 5.294 30 20 KKED CCCCCCCCCCCCCCCCOC[C@H](O)CN(CCO)C(=O)CCCCCCCCCCCCCCC 100082991 PUGFCQQOYJMKOO-PSXMRANNSA-N 598.010 10.147 30 20 KKED O=C(Nc1ccc2c(c1)C=C(S(=O)(=O)O)/C(=N/Nc1ccc(N=Nc3ccc(S(=O)(=O)O)cc3)cc1)C2=O)c1ccccc1 256880837 OCHRJJHVPRUZAC-AAKDRMKISA-N 631.648 5.494 30 20 KKED CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H]1OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCCCCCCCC 504240821 IDGUCWCSGWRLPK-LLWMLCJQSA-N 963.564 17.897 30 20 KKED Cc1cc(C)cc(-n2c3cc(B4OC(C)(C)C(C)(C)O4)ccc3c3ccc(B4OC(C)(C)C(C)(C)O4)cc32)c1 1857795405 BQWAHSRSGZDSEA-UHFFFAOYSA-N 523.291 5.999 30 20 KKED CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCC 94437923 ZBVHXVKEMAIWQQ-QPPIDDCLSA-N 751.036 10.671 30 20 KKED in-vitro,metabolite C/C(=N\[C@@H](CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C1=C(O)CC(C)(C)CC1=O 1911530823 BGQZWPYGWVUUEH-YYMYZCKOSA-N 504.583 5.031 30 20 KKED CCCCCCCCCC[C@@H](CCCCCCCC)CC1=CC(c2c3c(c(-c4cc(C[C@H](CCCCCCCC)CCCCCCCCCC)cs4)c4nsnc24)N=S=N3)=S=C1 1988187897 FCAOYICUWYIAES-NDOUMJCMSA-N 919.578 19.870 30 20 KKED C1=Cc2nc1cc1ccc([nH]1)c(-c1ccc(B3OCCCO3)cc1)c1nc(cc3ccc([nH]3)c2-c2ccc(B3OCCCO3)cc2)C=C1 2332240451 BKQKMNPSLMTZJL-UHFFFAOYSA-N 630.322 6.254 30 20 KKED Nc1ccc(C#Cc2cc(-c3ccc(C=O)cc3)c(C#Cc3ccc(N)cc3)cc2-c2ccc(C=O)cc2)cc1 2332240475 JPIQKOFKCSDLQZ-UHFFFAOYSA-N 516.600 6.610 30 20 KKED COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@](C)(O)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 498036417 HAZNHVNFAZPKFM-UARMLGDPSA-N 760.825 6.284 30 20 KKED COc1cc(-c2nnc(S[C@@H](C)C(=O)Nc3ccccc3C#N)n2C2CCCCC2)cc(OC)c1OC 514375677 SYIAXBATMNMXDU-KRWDZBQOSA-N 521.643 5.467 30 20 KKED CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccncc3)cc21 100074659 RWJCZBMNZNUUCL-UHFFFAOYSA-N 543.839 12.183 30 20 KKED CC1(C)OB(c2ccc(C34CC5(c6ccc(B7OC(C)(C)C(C)(C)O7)cc6)CC(c6ccc(B7OC(C)(C)C(C)(C)O7)cc6)(C3)CC(c3ccc(B6OC(C)(C)C(C)(C)O6)cc3)(C4)C5)cc2)OC1(C)C 2332240505 RYSIHNMJBBYAEG-UHFFFAOYSA-N 944.486 9.317 30 20 KKED CC[Si](C#Cc1c2cc3ccsc3cc2c(C#C[Si](CC)(CC)CC)c2cc3ccsc3cc12)(CC)CC 201610084 NYBWUHOMYZZKOR-UHFFFAOYSA-N 566.984 11.221 30 20 KKED CCCCCCCC[C@@H](CCCCCC)C(=O)OCCCCCCCN(CCO)CCCCCCCOC(=O)[C@H](CCCCCC)CCCCCCCC 2332240988 OFBLVVLBBQDFEP-AWSIMMLFSA-N 766.290 13.943 30 20 KKED CC1(C)C(=CC=C2CCCC(C=Nc3ccccc3)=C2Cl)N(CCCCS(=O)(=O)O)c2ccccc21 1857777306 RHCLAVQLWWCJBN-UHFFFAOYSA-N 525.114 7.342 30 20 KKED COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)COc5ccc(C(C)(C)C)cc5)ncnc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 2237522374 RZJAPEPIBKHJDR-LLOUXKQXSA-N 944.083 10.116 30 20 KKED CCCCCCCCCCCOC(=O)CCCCCCCN(CCCO)CCCCCC(=O)OC(CCCCCCCC)CCCCCCCC 2332241022 UXFQYMQVHOYCED-UHFFFAOYSA-N 724.209 13.059 30 20 KKED Cc1cc(NC(=O)c2ccccc2Cl)sc1C(=O)OCC(=O)Nc1ccccc1SCC#N 915579581 VJSHREDEJSFHNB-UHFFFAOYSA-N 500.001 5.373 30 20 KKED CCOc1ccc(C(=O)/C(=C(/S)Nc2cc(Cl)cc(Cl)c2)[n+]2ccc3c(c2)CCCC3)cc1 22733112 IXTCOWMRBCBZSL-UHFFFAOYSA-O 500.471 6.609 30 20 KKED CCOc1ccc([C@@H](CNC(=O)CCc2c(C)nn(CCC#N)c2C)c2c[nH]c3ccccc23)cc1OC 514402042 KKEOXUKYOLLJDN-RUZDIDTESA-N 513.642 5.183 30 20 KKED CCCCCCCCCCCCCCCCCC(=O)NOCCNC(=S)Nc1ccc(-c2c3ccc(=[N+](CC)CC)cc-3oc3cc(N(CC)CC)ccc23)c(C(=O)O)c1 2382215061 DJIJXXTZHLWXIE-UHFFFAOYSA-O 843.212 11.157 30 20 KKED C#Cc1cc2c(cc1OC)C1(c3cc(OC)c(C#C)cc3-2)c2cc(OC)c(C#C)cc2-c2cc(C#C)c(OC)cc21 2048532931 XZTUXCGWVAAYCX-UHFFFAOYSA-N 532.595 5.990 30 20 KKED C=CCN(C(=O)c1cc(-c2cccc(Cl)c2)no1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 499289689 QHAYBLGFRMAUEG-UHFFFAOYSA-N 500.001 5.355 30 20 KKED CCCCCCCCC(CCCCCCCC)n1nc2c(Br)ccc(Br)c2n1 520869413 PVLCAXJELPVMIK-UHFFFAOYSA-N 515.378 8.999 30 20 KKED CCCCCCCC[C@H](CCCCCCC)OC(=O)CCCCCCN(CCCO)CCCCCCC(=O)OCCCCCCC 2332241192 ZGCXHTKMPCUFQM-LHEWISCISA-N 654.074 11.108 30 20 KKED Nc1ccc(Nc2ccc(Nc3ccc(Nc4ccc(N=C5C=CC(=Nc6ccc(N=C7C=CC(=Nc8ccccc8)C=C7)cc6)C=C5)cc4)cc3)cc2)cc1 2090611365 UBOHYACRFJAUIB-UHFFFAOYSA-N 726.888 12.442 30 20 KKED CCCCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC 2332241105 JUZHGMZUKFQMFN-UHFFFAOYSA-N 766.290 14.229 30 20 KKED O=C(/C(=C(\S)Nc1ccc(F)cc1F)[n+]1ccc(Cc2ccccc2)cc1)c1ccc(Cl)s1 11247761 RTHAWAPCPDACHZ-UHFFFAOYSA-O 500.015 6.609 30 20 KKED CC(=O)N1C=CN(c2ccc(CN(C(=O)/C=C/c3ccc(C(C)(C)C)cc3)[C@H](Cc3ccccc3)C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)cc2)CC1 2048537001 MLKPLSBECDIFBD-DAGDBNMOSA-N 748.972 6.993 30 20 KKED Cc1c(C#N)c(NC(=O)CSc2nnc([C@H](C)N(C)C)n2-c2ccc(F)cc2)n(C2CCCC2)c1C 514392896 GVEIQXVECYDYKW-SFHVURJKSA-N 509.655 5.165 30 20 KKED CCCCCCCC[C@H](CCCCCC)C(=O)OCCCCCCCN(CCO)CCCCCCCOC(=O)[C@@H](CCCCCC)CCCCCCCC 2332240990 OFBLVVLBBQDFEP-ZYBCLOSLSA-N 766.290 13.943 30 20 KKED CCCCCCCC(=O)O[C@H]1CCC(C)=C(/C=C\C2=CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCCC(C)C)C1 2048532036 XTHWNUBVLBHLCC-FFWKIPDCSA-N 510.847 10.530 30 20 KKED COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@](C)(O)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 498036674 SDJKDUHAVBJTHE-ZMDDJYQASA-N 887.975 8.414 30 20 KKED CCCCCCCC[C@H](CCCCCC)COC(=O)c1sc2c(Br)sc(Br)c2c1F 1857791249 MXKTZKFPEWBJHM-INIZCTEOSA-N 584.455 10.121 30 20 KKED Cc1nn(-c2ccccc2Cl)c2sc(C(=O)[C@H](C#N)c3nc(-c4ccc(C#N)cc4)cs3)cc12 516714102 PTASCSQRDFZRQC-SFHVURJKSA-N 500.008 6.534 30 20 KKED N#Cc1csc([C@@H](C(=O)NC2CCC2)N(CCc2cccc3cc[nH]c23)C(=O)c2ccnc(Br)c2)c1 2088606421 JYRQQWXTRWZZKC-VWLOTQADSA-N 562.493 5.353 30 20 KKED C=C1CC[C@H]2[C@@](C)(CO)[C@@H](O)CC[C@]2(C)[C@H]1/C=C/C1=C[C@H]([C@H](C[C@H]2C(=C)CC[C@H]3[C@@](C)(CO)[C@@H](O)CC[C@]23C)C2=CCOC2=O)OC1=O 1875251961 WQHWOZANSOUSAY-ZZABXZMUSA-N 664.880 5.368 30 20 KKED CCCCCCCCCCCCCCCCCC(=O)NCCOCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21 2382215057 CAJLJROPDQENKI-UHFFFAOYSA-N 760.010 9.347 30 20 KKED CCCCCCCCCCCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCCCCCCCCCCCC)CC(=O)O)CC(=O)O 33354129 SCCNQEQOYGXBCJ-UHFFFAOYSA-N 728.029 5.220 30 20 KKED CCCCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]2CC[C@@]2(C)[C@@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 263616956 LJGMGXXCKVFFIS-AWTWPIPRSA-N 540.917 11.080 30 20 KKED CCCCCCCC[C@@H](CCCCCC)CN1C(=O)C2=C(c3cc(C)cs3)N(C[C@H](CCCCCC)CCCCCCCC)C(=O)C2=C1c1cc(C)cs1 2332240693 BRRYVYUKXZQABR-XRSDMRJBSA-N 777.282 14.908 30 20 KKED COc1cccc(NCc2nnc(S[C@@H](C)C(=O)N(CCC#N)c3ccccc3)n2C2CCCCC2)c1 514299033 CLSFZYXOKHYRNQ-NRFANRHFSA-N 518.687 5.831 30 20 KKED CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)[C@@]2(C)C[C@H](O)CC2(C)C)C(C)(C)C[C@@H](O)C1 95866679 VYIRVAXUEZSDNC-XWOISXOKSA-N 584.885 9.806 30 20 KKED C=C1CCCc2c(ccc3c2C(=O)C(=O)c2c(C)coc2-3)/C(C)=C/CCc2c1ccc1c2C(=O)C(=O)c2c(C)coc2-1 86042892 SXQCYGZVSVUMEL-QGMBQPNBSA-N 556.614 7.967 30 20 KKED Cc1c(C)c(S(=O)(=O)NC(=NCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)NC2CC2)c(C)c2c1OC(C)(C)C2 2382215105 IPIXYMSVJYUVNG-HKBQPEDESA-N 688.847 5.484 30 20 KKED Cc1cccc(C)c1NC(=O)[C@@H]1CCCC[N@@+]1([O-])CCC[N@+]1([O-])CCCC[C@H]1C(=O)Nc1c(C)cccc1C 1911936384 HLFQNVHPIKHXJE-RLCYBDLISA-N 536.717 5.622 30 20 KKED CCCCCCCC[C@@H](CCCCCC)Cn1c2cc(Br)ccc2c2cc3c(cc21)c1ccc(Br)cc1n3C[C@H](CCCCCC)CCCCCCCC 97950281 KBVAWJIRVXGPCX-XRSDMRJBSA-N 862.964 18.102 30 20 KKED CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCCCCCCCCC 150387556 YWGQFCQRZHYWAU-KKLWWLSJSA-N 694.928 9.111 30 20 KKED CC1(C)OC[C@@H](CCc2cc(Cc3ccccc3)c(CC[C@@H]3COC(C)(C)O3)cc2C#CCNC(=O)C(F)(F)F)O1 261508208 QKMZTFLTPUSXSF-VSGBNLITSA-N 573.652 5.476 30 20 KKED CCCCCCCCCCCOC(=O)CCCCCN(CCO)CCCCCC(=O)OC(CCCCCCCC)CCCCCCCC 2332241175 VVEYDZZGJKNVNS-UHFFFAOYSA-N 682.128 11.889 30 20 KKED Cc1ccc(/C=C\C2=Cc3c(sc(NC(=O)CSc4nnc(C[C@H]5CCS(=O)(=O)C5)n4C)c3C#N)C(C)(C)C2)o1 514403444 VNMMLSYENNUYQR-MONCILHSSA-N 597.788 5.136 30 20 KKED CCCCCCCC[C@H](CCCCCC)C(=O)OCCCCCCCN(CCCCO)CCCCCCCOC(=O)[C@@H](CCCCCC)CCCCCCCC 2332240948 FREVKFZVQDKSNH-CRKOEVGVSA-N 794.344 14.723 30 20 KKED C=C1[C@@H](n2cnc3c(O)nc(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)C[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1 2048529150 KXEJSHDYLCSNJK-YKXUKSTASA-N 729.881 8.864 30 20 KKED CCOC(=O)c1c(C)[nH]c(C(=O)/C(=C(/S)Nc2cccc3ccccc23)[n+]2ccc(CC)cc2)c1C 11127736 HUFIFIYRPBDINC-UHFFFAOYSA-O 500.644 5.862 30 20 KKED COCCCn1c(S[C@@H](C)C(=O)N(CCC#N)c2ccccc2OC)nnc1-c1ccccc1Cl 514395043 BBLKHULZXUTUDN-SFHVURJKSA-N 514.051 5.071 30 20 KKED CC1(C)OB(c2ccc3c(c2)c(C=O)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)OC1(C)C 1857776779 MEOYPQWNGHDNNS-UHFFFAOYSA-N 514.434 5.988 30 20 KKED N#Cc1c(-n2c3ccccc3c3ccccc32)c(F)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21 2332240675 XDDKMOYYCNAGOF-UHFFFAOYSA-N 781.894 14.086 30 20 KKED CCCCCCCC[C@H](CCCCCC)C(=O)OCCCCCCCN(CCCO)CCCCCCCOC(=O)[C@@H](CCCCCC)CCCCCCCC 2332241008 RTZKNXBOCNQJHW-MVRBIKRMSA-N 780.317 14.333 30 20 KKED CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c(F)c1 2048528795 AVWQVJBNUKLVAX-UHFFFAOYSA-N 619.522 6.776 30 20 KKED CCc1cccc[n+]1/C(C(O)=C1C=CC(=NC(=O)C(C)(C)C)C=C1)=C(/S)Nc1ccc2c(c1)CCC2 920394748 UCTROHLEXWZQEC-UHFFFAOYSA-O 500.688 6.145 30 20 KKED C=CCn1c(S[C@@H](C)C(=O)N(c2nccs2)C2CCCCC2)nnc1[C@H]1COc2ccccc2O1 514404861 LNSYXVFDSJQYQP-LAUBAEHRSA-N 511.673 5.280 30 20 KKED CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)OC(=O)CCCCCCCCCCCCCCCCC 2332240985 NVXRHCPWTBEHCJ-POOQKFSESA-N 974.381 12.940 30 20 KKED CCCCCCCC/C=C\CCCCCCCCOP(OCCCCCCCC/C=C\CCCCCCCC)OCCCCCCCC/C=C\CCCCCCCC 150386936 QULKPMBZSVVAJM-IUPFWZBJSA-N 833.405 20.376 30 20 KKED Cc1ccc(S(=O)(=O)Oc2ccc(N=Nc3ccc(-c4ccc(N/N=C5/C(=O)C=Cc6cc(S(=O)(=O)O)cc(S(=O)(=O)O)c65)c(C)c4)cc3C)cc2)cc1 256625246 FRVYAXVAAPPAOV-BUZBXBBCSA-N 786.866 7.367 30 20 KKED Cn1c(=O)c2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2n(-c2ccc(C#N)c(C(F)(F)F)c2)c1=S 2048528967 SVYXCONIKAIQDV-UHFFFAOYSA-N 672.636 6.756 30 20 KKED CCCCCCCCCOC(=O)CCCCCN(CCO)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC 2332241058 CAIGBIJJEVFYFP-UHFFFAOYSA-N 668.101 11.498 30 20 KKED Oc1c(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc3ccccc3c(-c3c(Cc4ccccc4)ccc4ccccc34)c2O)cccc1-c1c(Cc2ccccc2)ccc2ccccc12 2382215306 LRQZQPHBBAQPHJ-VIFSCYQKSA-N 805.034 13.922 30 20 KKED C=C1CC[C@H]2[C@@](C)(CO)[C@@H](O)CC[C@]2(C)[C@H]1/C=C/C1=C[C@@H]([C@H](C[C@H]2C(=C)CC[C@H]3[C@@](C)(CO)[C@@H](O)CC[C@]23C)C2=CCOC2=O)OC1=O 1875251959 WQHWOZANSOUSAY-YQHFFMQMSA-N 664.880 5.368 30 20 KKED O=S(=O)(N=P1(NS(=O)(=O)C(F)(F)F)Oc2c(C(F)(F)F)cc3ccccc3c2-c2c(c(C(F)(F)F)cc3ccccc23)O1)C(F)(F)F 2382215867 XSFVNMPFJOYFII-UHFFFAOYSA-N 746.444 8.704 30 20 KKED C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc(-c3ccco3)cs2)c1 915650013 SKZHVABASFDYSV-UHFFFAOYSA-N 500.001 5.690 30 20 KKED CCc1cccc[n+]1C(/C(O)=C1/N=C(C)C(C(C)=O)=C1C)=C(/S)Nc1ccc2c(c1)OC(F)(F)O2 920397365 TYWQXYNYBYMRQU-UHFFFAOYSA-O 500.547 5.176 30 20 KKED Cc1cc(C(=O)/C(=C(/S)Nc2ccc(SC(F)F)cc2)[n+]2ccc3c(c2)CCCC3)c(C)n1C 11113503 SBTBMJBAFATYLM-UHFFFAOYSA-O 500.660 6.174 30 20 KKED CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCN(CCO)CCCCCCC(=O)OCCCCCCC 2332241064 CSKMIHARLBQKFX-UHFFFAOYSA-N 640.047 10.718 30 20 KKED CCOC(=O)c1cnn(Cc2ccc(C)cc2)c1N[C@H](C=O)CSc1cc(C)c(C#N)c2nc3ccccc3n12 2088604107 UBPWXAYMZXTRQI-JOCHJYFZSA-N 552.660 5.169 30 20 KKED O=C(/C(=C(\S)NC[C@H]1CCCO1)[n+]1ccc(Cc2ccccc2)cc1)c1ccc(Cl)c(Cl)c1 22691068 WNAWWRULMMXIMV-OAQYLSRUSA-O 500.471 5.579 30 20 KKED Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)[C@H](C#N)c3nc(-c4ccc(C#N)cc4)cs3)cc12 517800854 LVHNBJKHFGGZTA-FQEVSTJZSA-N 500.008 6.534 30 20 KKED CC(C)c1ccc(C(=O)/C(=C(/S)Nc2ccc(SC(F)F)cc2)[n+]2ccc(N(C)C)cc2)cc1 11114042 GIHSHDXUVXSJEV-UHFFFAOYSA-O 500.660 6.529 30 20 KKED C=C1CC[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)c4ccccc4)[C@@H]3[C@H]1OC(C)=O)C2(C)C 169297288 JPYYWXPAHJBKJX-JNRDNZLTSA-N 522.638 5.239 30 20 KKED Cc1ccc[n+](/C(C(=O)c2ccc(Cl)cc2Cl)=C(/S)Nc2ccc(OC(F)(F)F)cc2)c1 14872509 QJMXFYUIWOGBRW-UHFFFAOYSA-O 500.349 6.539 30 20 KKED C=C[C@H](C(=O)Nc1ccc(F)cc1)C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cc1 2048532526 YVWOIPXFQGXFFY-OAQYLSRUSA-N 501.514 5.563 30 20 KKED CC(=O)N=C1C=CC(=C(O)/C(=C(/S)NCc2cccs2)[n+]2ccc(Cc3ccccc3)cc2)C=C1 912837771 VUENNVAJORMFKR-UHFFFAOYSA-O 500.669 5.398 30 20 KKED CCCCCCCCCC[C@@H](CCCCCCCC)COc1c2ccsc2c(OC[C@H](CCCCCCCC)CCCCCCCCCC)c2ccsc12 520869417 YWMYXQDUPQHOKO-NDOUMJCMSA-N 783.370 18.669 30 20 KKED CCCCCCCCCCCCc1cc([Sn](C)(C)C)sc1[Sn](C)(C)C 1857791560 TWDJFFXSCRAEKY-UHFFFAOYSA-N 578.083 7.302 30 20 KKED Cc1nn(-c2cccc(Cl)c2)c2sc(C(=O)[C@H](C#N)c3nc(-c4ccc(C#N)cc4)cs3)cc12 518516506 HRWSHIHAZZIRBQ-FQEVSTJZSA-N 500.008 6.534 30 20 KKED CCCCCCCCN1C(=O)/C(=C2/C(=O)N(CCCCCCCC)c3cc(Br)ccc32)c2ccc(Br)cc21 575629037 MLSKVFFBSGZTFD-QVIHXGFCSA-N 644.492 9.537 30 20 KKED C=C1[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)C[C@H]1n1cnc2c1NC(=N)N[C@@H]2OCc1ccccc1 2048529114 ITGJKLSIDJDAEP-NGAUBYBASA-N 549.675 5.968 30 20 KKED Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2 1857792399 RELGDHKISWTSBN-YTTGMZPUSA-N 639.148 7.555 30 20 KKED C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)c1ccnc2ccccc12 642771816 FWJUZWUOETZTNW-BSPFGIBGSA-N 600.563 6.662 30 20 KKED CCCCCCCCCCCOC(=O)CCCCCCCN(CCCO)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC 2332241045 ZZBHCJVGXYMDHE-UHFFFAOYSA-N 738.236 13.449 30 20 KKED CCOc1cc2[nH]cc(C#N)c(=Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C(=O)Nc1cc2c(=Nc3ccc(OCc4ccccn4)c(Cl)c3)c(C#N)c[nH]c2cc1OCC 2048529305 FUMMYTZGVFWLMF-UHFFFAOYSA-N 945.824 9.487 30 20 KKED CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCNC(=O)OCCOCCO)OC(=O)CCCCCCCCCCCCCCCCCCC 2382215083 BLXQTRGAFFFHID-QZNUWAOFSA-N 936.303 13.394 30 20 KKED CCCCCCCC[C@@H](CCCCCC)C(=O)OCCCCCCCCN(CCCO)CCCCCCCCOC(=O)[C@H](CCCCCC)CCCCCCCC 2332240927 AIVVOIDSKBHJDX-YYACYCFASA-N 808.371 15.113 30 20 KKED CCCCCCCCCCCOC(=O)CCCCCN(CCCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC 2332240998 QADMLAYSFUXEEL-UHFFFAOYSA-N 724.209 13.059 30 20 KKED CCCCCCCCCC[C@H](CCCCCCCC)CC1=CC(c2c3c(c(-c4cc(C[C@@H](CCCCCCCC)CCCCCCCCCC)cs4)c4nsnc24)N=S=N3)=S=C1 1988187896 FCAOYICUWYIAES-CXNSMIOJSA-N 919.578 19.870 30 20 KKED CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO)[C@@H](O)/C=C/CCCCCCCCCCCCC 136308603 OBFSLMQLPNKVRW-MBZCWMMYSA-N 563.952 10.119 30 20 KKED C=CS(=O)(=O)NCCOC(=O)NCCO[P@](=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC 2382215070 KZCUGKOZLYJVJY-QZNUWAOFSA-N 981.369 13.448 30 20 KKED O=C(Nc1ccc(OC(F)(F)F)cc1)C(/N=N\c1ccc(C(F)(F)F)cc1)=N\Nc1ccc(C(F)(F)F)cc1 100409096 CWEZVAPZAUGIRN-DUVJLVOHSA-N 563.380 7.771 30 20 KKED Cc1c(C#N)c(NC(=O)CSc2nnc(N3C[C@@H](C)C[C@@H](C)C3)n2Cc2ccco2)n(Cc2ccco2)c1C 514392814 CYFJRCFGGOLNQA-KDURUIRLSA-N 547.685 5.064 30 20 KKED O=C(CCCC(=O)NCc1cccc(-c2ccc([C@H]3O[C@H](c4ccc(CO)cc4)C[C@H](CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)O3)cc2)c1)NO 1857788143 ISHRPSHKEZYGSX-RRRSLPDISA-N 723.827 5.414 30 20 KKED CCCCCCCC[C@@H](CCCCCC)C(=O)OCCCCCCN(CCCO)CCCCCCOC(=O)[C@H](CCCCCC)CCCCCCCC 2332241025 WESYLBGVEJKNRX-GSFSDPDBSA-N 752.263 13.552 30 20 KKED CCCCCCCCN1C(=O)C2=C(c3ccc([Sn](C)(C)C)s3)N(CCCCCCCC)C(=O)C2=C1c1ccc([Sn](C)(C)C)s1 1857791126 PWDMVTDPBXXEPH-UHFFFAOYSA-N 850.412 9.428 30 20 KKED CCCCCCCC[C@H](CCCCCC)C(=O)OCCCCCCCCN(CCCO)CCCCCCCCOC(=O)[C@H](CCCCCC)CCCCCCCC 2332240926 AIVVOIDSKBHJDX-SPISDFNZSA-N 808.371 15.113 30 20 KKED CCCCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCC(=O)OC(CCCCCCCC)CCCCCCCC 2332241086 HEQPCNPMJCQVJM-UHFFFAOYSA-N 710.182 12.669 30 20 KKED C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)c1ccnc2ccccc12 642771813 FWJUZWUOETZTNW-AXNGDHQNSA-N 600.563 6.662 30 20 KKED C[Si](C)(C)C#Cc1ccc(C(=C(c2ccc(C#C[Si](C)(C)C)cc2)c2ccc(C#C[Si](C)(C)C)cc2)c2ccc(C#C[Si](C)(C)C)cc2)cc1 1988187919 LHIFLPVTCYDHTH-UHFFFAOYSA-N 717.266 11.610 30 20 KKED COc1ccc(C(OCCOCCOCCOCCOCCOCCOP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 197148943 ZTCKUVQHKIMCLI-UHFFFAOYSA-N 784.928 7.388 30 20 KKED CCCCCCCCOc1cccc(-c2nc3c(Br)ccc(Br)c3nc2-c2cccc(OCCCCCCCC)c2)c1 215801297 FEVJTZANZCULRJ-UHFFFAOYSA-N 696.568 11.967 30 20 KKED CCn1c([C@@H]2CCCN2C(=O)Nc2ccc(OCc3cccc(C#N)c3)c(Cl)c2)nc2ccccc21 303179434 KLYRFDMNMZTGFJ-VWLOTQADSA-N 500.002 6.529 30 20 KKED CC(C)CC(=C1C(=O)CC(C)(C)CC1=O)N1CCC(NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)O)CC1 1857776073 UTTAYIABWCAMPS-UHFFFAOYSA-N 572.702 5.703 30 20 KKED CCCCCCCC[C@H](CCCCCC)COc1c2ccsc2c(OC[C@@H](CCCCCC)CCCCCCCC)c2ccsc12 163956705 KJTGEGYSGTZBPK-ZPGRZCPFSA-N 671.154 15.548 30 20 KKED C=CCN(C(=O)c1cc(-c2ccccc2Cl)on1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 506582713 XSVCKAUNJMBQFY-UHFFFAOYSA-N 500.001 5.355 30 20 KKED CCCCCCCCCCCc1csc2cc([Sn](CCCC)(CCCC)CCCC)sc12 1772769136 AZFHHHGTWOIXMM-UHFFFAOYSA-N 583.580 11.092 30 20 KKED CCCCCCCC[C@@H](CCCCCC)C(=O)OCCCCCCCN(CCCCO)CCCCCCCOC(=O)[C@H](CCCCCC)CCCCCCCC 2332240949 FREVKFZVQDKSNH-URZIEALYSA-N 794.344 14.723 30 20 KKED C=CCN(C1c2ccccc2-c2ccccc21)p1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1 2332239677 BVESTXGSCSQMHQ-UHFFFAOYSA-N 535.583 10.490 30 20 KKED CCCCCCCCCCCOC(=O)CCCCCCN(CCCO)CCCCCC(=O)OC(CCCCCCCC)CCCCCCCC 2332241000 QQBHNNIKPAXOPH-UHFFFAOYSA-N 710.182 12.669 30 20 KKED CCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCCCCCCCC 60292457 BPHQZTVXXXJVHI-ZWXJPIIXSA-N 666.874 8.330 30 20 KKED in-vitro O=Cc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C=O)cc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1 2048532750 LZNFGEBCRHWGIV-UHFFFAOYSA-N 558.318 8.721 30 20 KKED O=C[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1 5274000 OUHUDRYCYOSXDI-YFRBGRBWSA-N 540.656 5.519 30 20 KKED CCCCCCCCc1cc(Br)sc1-c1ccc(-c2sc(C=O)cc2CCCCCCCC)s1 1875251927 ZYUNJHSTRZQJIJ-UHFFFAOYSA-N 579.735 11.586 30 20 KKED CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCC 150566693 YWGQFCQRZHYWAU-SZAHLOSFSA-N 694.928 9.111 30 20 KKED CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21 196040363 ILQCUUCKCJWPJQ-UHFFFAOYSA-N 595.515 10.516 30 20 KKED CC(C)C(=O)N=C1C=CC(=C(O)/C(=C(/S)NCc2cccc(C(F)(F)F)c2)[n+]2ccccc2)C=C1 726571786 YEMODATUBWEMPY-UHFFFAOYSA-O 500.566 5.400 30 20 KKED COc1ccc(/C(O)=C(/C(=S)Nc2ccc(C#N)c(Cl)c2)n2ccc(=[N+](C)C)cc2)cc1Cl 726571287 QSTPVVARAFSXFK-UHFFFAOYSA-O 500.431 5.030 30 20 KKED CCCCCCCCCOC(=O)CCCCCN(CCO)CCCCCC(=O)OC(CCCCCCCC)CCCCCCCC 2332241085 GXQRJAYUWACPQJ-UHFFFAOYSA-N 654.074 11.108 30 20 KKED CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccncc4)n3CCOC)c2C#N)C1 514292570 NTKBTEFTMUHNOL-GOSISDBHSA-N 524.716 5.192 30 20 KKED CCCCCCCCCCCCc1ccccc1C1(c2ccccc2CCCCCCCCCCCC)c2cc([Sn](C)(C)C)sc2-c2sc([Sn](C)(C)C)cc21 170022423 QHVSWTQJBACOQM-UHFFFAOYSA-N 992.741 16.190 30 20 KKED CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)COC(=O)OCN(CC)CC 2332241148 RBMTVKUXRSDWND-UAANBQHLSA-N 824.238 12.816 30 20 KKED CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OCCCCCCC 2332241102 JBKWLDMXZMWLCZ-UHFFFAOYSA-N 682.128 11.889 30 20 KKED N#Cc1ccc(NC(=S)/C(=C(/O)c2ccc(Oc3ccccc3)cc2)[n+]2cccc(O)c2)cc1Cl 726571516 WOBKVIOZJBAHLF-UHFFFAOYSA-O 500.987 6.320 30 20 KKED O=C(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1C(=O)CCC1=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1 150339309 PSFWFLLUAZCVQL-BHVANESWSA-N 693.756 5.999 30 20 KKED N#Cc1ccc(C2=C(c3ccc(C#N)cc3)SC(=C3SC(c4ccc(C#N)cc4)=C(c4ccc(C#N)cc4)S3)S2)cc1 2048532694 GOBHMPHSTLKVBO-UHFFFAOYSA-N 608.798 9.612 30 20 KKED CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCN(CCO)CCCCCC(=O)OCCCCCCC 2332241173 VODUQGMEOAOUJO-UHFFFAOYSA-N 626.020 10.328 30 20 KKED CCC(CC)c1cc[n+](/C(C(=S)N=C2C=CC(=C(N)O)C=C2)=C(/O)c2ccc3c(c2)CCCC3)cc1 726569474 ABDMCTRGWINTBL-UHFFFAOYSA-O 500.688 6.263 30 20 KKED CCOc1ccc(C(=O)/C(=C(/S)Nc2ccc(Cl)c(Cl)c2)[n+]2ccc3c(c2)CCCC3)cc1 22695228 XGLAJJMZVYOJRS-UHFFFAOYSA-O 500.471 6.609 30 20 KKED CCC(CC)c1cc[n+](/C(C(=O)c2cc(C(=O)OC)co2)=C(/S)Nc2cccc(Cl)c2C)cc1 729669262 TZCQWLZASKKNFI-UHFFFAOYSA-O 500.040 6.270 30 20 KKED CCC(CC)c1cc[n+](/C(C(=O)c2cc(C)n(C)c2C)=C(/S)Nc2ccc(OC(F)F)cc2)cc1 10172811 HYCHCQGYQOWISG-UHFFFAOYSA-O 500.635 6.485 30 20 KKED CCCCCCCCCCCCCCCCCCC(CO)CCCCCCCCCCCCCCCCCC 145443523 IKVOILQLHOZSKM-UHFFFAOYSA-N 551.041 13.898 30 20 KKED C(#Cc1ccc(N(c2ccc(C#Cc3ccncc3)cc2)c2ccc(C#Cc3ccncc3)cc2)cc1)c1ccncc1 138204338 RGKSYPIIJRAUGY-UHFFFAOYSA-N 548.649 7.541 30 20 KKED O=C(ON1C(=O)CCC1=O)c1ccc2c(c1)C1(OC2)c2cc(F)c(N3CC(F)(F)C3)cc2Oc2cc(N3CC(F)(F)C3)c(F)cc21 2048528843 HJUSNAUMCROPEK-UHFFFAOYSA-N 645.512 5.024 30 20 KKED Cc1ccc(/C=C\C2=Cc3c(sc(NC(=O)CSc4nnc(CCC(N)=O)n4CC(C)C)c3C#N)C(C)(C)C2)o1 514300019 LDCYHNYJOBJSIV-CLFYSBASSA-N 578.764 5.696 30 20 KKED CCCCCCCCC(CCCCCCCC)n1nc2c(Br)c(F)c(F)c(Br)c2n1 1988178561 CRSIEJDJATZDMC-UHFFFAOYSA-N 551.358 9.277 30 20 KKED CCc1cccc[n+]1/C(C(O)=C1C=CC(=NC(C)=O)C=C1)=C(/S)NCc1cccc(C(F)(F)F)c1 726569980 FQLCYRXBWGURGA-UHFFFAOYSA-O 500.566 5.327 30 20 KKED CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC 248294234 VVEBTVMJPTZDHO-UDBXAJLLSA-N 881.421 17.649 30 20 KKED Cc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2c3c1CCC31CCc3c(C)cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c(c31)OP(=O)(O)O2 2048541372 JCODVXXHQITFBD-UHFFFAOYSA-N 766.515 11.763 30 20 KKED CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(C=O)cc3)ccc2-c2ccc(-c3ccc(C=O)cc3)cc21 143705691 YBVSDGHMCRWIRT-UHFFFAOYSA-N 598.871 12.413 30 20 KKED COc1cc(O)c([C@@H](/C=C/C[C@@H](O)CCc2ccccc2)c2ccc(O)cc2)c(O)c1C(=O)/C=C/c1ccc(O)cc1 73199111 VIHJUBYCOAJPQW-ZMWVNLCDSA-N 566.650 6.486 30 20 KKED biogenic,in-vitro O=C(O)[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12 1857792711 LQYAMKMLVIKMDX-IMFGXOCKSA-N 542.444 5.841 30 20 KKED Cc1ccc(C(=O)/C(=C(/S)Nc2ccccc2F)[n+]2ccc(Cc3ccccc3)cc2)cc1[N+](=O)[O-] 22727009 ZFRSJAFJZWWSMQ-UHFFFAOYSA-O 500.575 5.972 30 20 KKED C=CCn1c(SCC(=O)Nc2c(CC)cccc2CC)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 514293141 SMIUJLINXXNSBH-UHFFFAOYSA-N 541.743 5.017 30 20 KKED CCCCCCCCCCCOC(=O)CCCCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC 2332241112 LAKXGXFRAJWXQU-UHFFFAOYSA-N 766.290 14.229 30 20 KKED O=C(O)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F 100112113 ZGINCXHGFXLOKC-YVZJFKFKSA-N 562.075 5.511 30 20 KKED C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21 205490537 QDXSFIRROAQGSO-UHFFFAOYSA-O 740.877 5.148 30 20 KKED O=C(N[C@@H](Cc1ccc(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 585164266 JYXCVMSPHHOYFT-QFIPXVFZSA-N 621.452 7.026 30 20 KKED C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](NS(=O)(=O)c1cccc2ccc(C)nc12)c1ccnc2ccc(OC)cc12 2332241254 XYUDBGPIVLTLMQ-PDDSPHKOSA-N 528.678 5.016 30 20 KKED CCCCCCOC(=O)NC(=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)NC(=O)OCCCCCC 1857776065 KCMWROOZROAXCA-PMERELPUSA-N 652.789 6.728 30 20 KKED COCCCn1cnnc1SCC(=O)Nc1sc2c(c1C#N)C=C(/C=C/c1ccc(C)o1)CC2(C)C 514293482 VFDSIANGUFSBHL-VQHVLOKHSA-N 523.684 5.658 30 20 KKED COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(O)nc(/N=C\N(C)C)nc43)[C@H](F)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 1857787749 BUKKJOTXODUNQK-GHBHNNMKSA-N 842.910 7.676 30 20 KKED Cc1c(C#N)c(NC(=O)CSc2nnc(N3C[C@H](C)C[C@@H](C)C3)n2Cc2ccco2)n(Cc2ccco2)c1C 514392816 CYFJRCFGGOLNQA-RTBURBONSA-N 547.685 5.064 30 20 KKED C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](CCCB2OC(C)(C)C(C)(C)O2)[C@@](NC(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)C1 2332239614 WIDBHHRDLXTJGP-JMJKYINJSA-N 693.647 5.639 30 20 KKED CCOC(=O)c1c(C)[nH]c(C(=O)/C(=C(/S)Nc2cccc3ccccc23)[n+]2ccccc2CC)c1C 11127779 IEPMHNXLCIPBNF-UHFFFAOYSA-O 500.644 5.862 30 20 KKED O=C(/C(=C(\S)Nc1cccc(Br)c1)[n+]1ccc2c(c1)CCCC2)c1ccc(Cl)cc1 15247565 KIPFPAGENGDZRB-UHFFFAOYSA-O 500.869 6.320 30 20 KKED CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O 208356622 FISINOGHDRJUGE-SRIPHSJCSA-N 771.227 17.160 30 20 KKED Cc1cc(N(CCC#N)C(=O)CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)ccc1Cl 514391612 NKMJSTBPZHUTCS-SFHVURJKSA-N 502.065 5.186 30 20 KKED COCCCn1c(S[C@H](C)C(=O)N(CCC#N)c2ccccc2OC)nnc1-c1ccccc1Cl 514395042 BBLKHULZXUTUDN-GOSISDBHSA-N 514.051 5.071 30 20 KKED CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCNC(=O)OCCNC(=O)CCS)OC(=O)CCCCCCCCCCCCCCCCCCC 2382215075 QZAPAAYKEKYXAT-QZNUWAOFSA-N 979.397 13.821 30 20 KKED CCCCCCCC[C@H](CCCCCCC)OC(=O)CCCCCCN(CCO)CCCCCCCC(=O)OCCCCCCC 2332241083 GQVPHVUPESYHHE-LHEWISCISA-N 654.074 11.108 30 20 KKED C=CCn1c(CCN2CCCCC2)nnc1SCc1nc(O)c2c(-c3ccc(C)s3)csc2n1 514390803 CHCFVADAPBGTQD-UHFFFAOYSA-N 512.730 5.532 30 20 KKED CCCCCCCCCOC(=O)CCCCCCN(CCCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC 2332241003 RLMRDTCSPQFBQW-UHFFFAOYSA-N 710.182 12.669 30 20 KKED C#Cc1ccc(-c2c(-c3ccc(C#C)cc3)c(-c3ccc(C#C)cc3)c(-c3ccc(C#C)cc3)c(-c3ccc(C#C)cc3)c2-c2ccc(C#C)cc2)cc1 169503155 RIQNCWADMZKTFM-UHFFFAOYSA-N 678.834 11.576 30 20 KKED CCCCCCCC[C@@H](CCCCCC)COc1c2ccsc2c(OC[C@H](CCCCCC)CCCCCCCC)c2ccsc12 163956763 KJTGEGYSGTZBPK-LQFQNGICSA-N 671.154 15.548 30 20 KKED CCCCCCCCCCCOC(=O)CCCCCN(CCO)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC 2332241187 YSXJCHNEZHHJJX-UHFFFAOYSA-N 696.155 12.279 30 20 KKED CCCCCCCCC1(CCCCCCCC)c2cc(Br)sc2-c2sc(Br)cc21 100071004 IGJLWOFZCHUCMY-UHFFFAOYSA-N 560.505 11.102 30 20 KKED CCCCCCCCCOC(=O)CCCCCN(CCCO)CCCCCC(=O)OC(CCCCCCCC)CCCCCCCC 2332241089 HNXPBKZYFNMSPU-UHFFFAOYSA-N 668.101 11.498 30 20 KKED CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCc1ccc2ccc3cccc4ccc1c2c34 97943082 ZZLOWUUVDRBGKM-GWHBCOKCSA-O 851.139 13.023 30 20 KKED CCCCCCCCCCCCOc1ccc(COc2cc(C(=O)O)cc(OCc3ccc(OCCCCCCCCCCCC)cc3)c2OCc2ccc(OCCCCCCCCCCCC)cc2)cc1 217803371 SFJVALOYQVYXNY-UHFFFAOYSA-N 993.464 19.021 30 20 KKED CCCCCCCC[C@H](CCCCC)CCn1c(=O)c2ccc3c4ccc(C(N)=O)c5c(C(N)=O)ccc(c6ccc(c1=O)c2c36)c54 514269703 MTVCZZOGPZSLHS-DEOSSOPVSA-N 631.817 8.385 30 20 KKED CCCCCCCC[C@@H](CCCCCC)Cn1nc2c(-c3ccc([Sn](C)(C)C)s3)c(F)c(F)c(-c3ccc([Sn](C)(C)C)s3)c2n1 1988178566 HSSKGTNJLFIDAG-UPSXJAOHSA-N 869.409 11.594 30 20 KKED Cc1ccc(O)c[n+]1/C(C(O)=C1C=CC(=NC(=O)C(C)C)C=C1)=C(/S)Nc1ccc(F)c(Cl)c1 920483968 KUPOPHJVBJMGHZ-UHFFFAOYSA-O 501.003 5.510 30 20 KKED CCCC[C@H](CC)Cn1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2c2cc3c(cc21)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1n3C[C@H](CC)CCCC 2332240956 HCKKXQHBFCLBSY-MEKGRNQZSA-N 732.668 10.934 30 20 KKED CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCNC(=O)CCC(=O)O)OC(=O)CCCCCCCCCCCCCCCCC 150613993 YHASCFOFGLKNAQ-VQJSHJPSSA-N 848.153 12.079 30 20 KKED CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCN(CCCO)CCCCCC(=O)OCCCCCCC 2332240939 CRZCSTJNULGGLV-UHFFFAOYSA-N 654.074 11.108 30 20 KKED Cc1ccc(C(=O)/C(=C(/S)Nc2ccc(F)cc2)[n+]2ccc(Cc3ccccc3)cc2)cc1[N+](=O)[O-] 22730538 KOQIEFMXPZSYLH-UHFFFAOYSA-O 500.575 5.972 30 20 KKED C=CCOc1ccccc1CN(C(=O)CSc1nnc(C2CC2)n1C1CC1)c1ccc2c(c1)OCCO2 514384611 WHHFHMABONNPHE-UHFFFAOYSA-N 518.639 5.152 30 20 KKED C=C1CC[C@H]2[C@@](C)(CO)[C@@H](O)CC[C@]2(C)[C@H]1/C=C/C1=C[C@H]([C@@H](C[C@H]2C(=C)CC[C@H]3[C@@](C)(CO)[C@@H](O)CC[C@]23C)C2=CCOC2=O)OC1=O 1875251960 WQHWOZANSOUSAY-YQHOWPGUSA-N 664.880 5.368 30 20 KKED CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O 261517345 DSHVCPCRTVONJU-BWFXXPIMSA-N 937.243 11.249 30 20 KKED N#Cc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(C#N)cc5)cc4)cc(-c4ccc(-c5ccc(C#N)cc5)cc4)c3)cc2)cc1 1848350061 OXAPIOTUUHMVCX-UHFFFAOYSA-N 609.732 11.304 30 20 KKED O=C(O)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F 215695849 ZGINCXHGFXLOKC-HZLVTQRSSA-N 562.075 5.511 30 20 KKED CCCCCCCC[C@H](CCCCCC)C(=O)OCCCCCCN(CCCO)CCCCCCOC(=O)[C@H](CCCCCC)CCCCCCCC 2332241027 WESYLBGVEJKNRX-XSSLUZHASA-N 752.263 13.552 30 20 KKED Cc1cc(C(=O)/C(=C(/S)Nc2cccc(Br)c2)[n+]2ccc3c(c2)CCCC3)c(C)s1 11089341 XLEURSKDPBXAJU-UHFFFAOYSA-O 500.507 6.345 30 20 KKED CC(C)C(=O)N=C1C=CC(=C(O)/C(=C(/S)N[C@@H](C)c2ccccc2)[n+]2ccc3c(c2)CCCC3)C=C1 917611024 XPMNFUPOROYWNM-NRFANRHFSA-O 500.688 5.821 30 20 KKED CCC(CC)c1cc[n+](/C(C(=O)c2ccc(Cl)cc2Cl)=C(/S)NCCc2ccccc2)cc1 22734839 YSYYYHBSKAGZIG-UHFFFAOYSA-O 500.515 6.956 30 20 KKED Cc1cccc2c3ccccc3n(-c3ccc(-c4c(-c5ccccc5)c(C#N)c(C#N)c(-c5ccccc5)c4-c4ccc(-n5c6ccccc6c6cccc(C)c65)cc4)cc3)c12 2332241001 RDOSWCZQZDJYSV-UHFFFAOYSA-N 790.970 14.909 30 20 KKED Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CSc4nnc(CCC(N)=O)n4CC(C)C)c3C#N)C(C)(C)C2)o1 514300020 LDCYHNYJOBJSIV-VQHVLOKHSA-N 578.764 5.696 30 20 KKED N#Cc1cnn2c1ncc1c(/C=C/Nc3cccc(Oc4ncc(C(F)(F)F)cc4Cl)c3)nccc12 102666187 QFAISSWITGKRBU-GQCTYLIASA-N 507.863 6.091 30 20 KKED CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCC(=O)Oc1ccc([N+](=O)[O-])cc1 161349444 XOCHZRRLIIQGMZ-GDLZYMKVSA-O 689.760 6.276 30 20 KKED N#Cc1ccccc1NC(=S)/C(=C(/O)c1ccc2c(c1)Cc1ccccc1-2)[n+]1ccc2c(c1)CCCC2 917612484 SVNPVLWHDWHZIJ-UHFFFAOYSA-O 500.647 6.619 30 20 KKED CCCCCCCCCCC[C@@H](C[C@H](O)[C@H](CCCCCC)C(=O)N[C@H](C)c1ccccc1)OC(=O)[C@@H](CC(C)C)NC=O 1690154903 VRTOQAVTQOAFHC-DNNCLPCDSA-N 616.928 8.195 30 20 KKED CCCC[C@H](CC)CN1C(=O)/C(=C2\C(=O)N(C[C@@H](CC)CCCC)c3cc(B4OC(C)(C)C(C)(C)O4)ccc32)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21 1857795567 GXHAQPUYIWIYPF-ATKJTLSZSA-N 738.628 8.322 30 20 KKED O=C1C=C2C(=Nc3c(ccc4ccccc34)C23c2cc(Br)ccc2-c2ccc(Br)cc23)c2ccccc21 1875251971 UWDNDCSKLQYBOV-UHFFFAOYSA-N 603.313 8.937 30 20 KKED CCCCCCCCn1c(=O)c2cc(Br)c3c(=O)n(CCCCCCCC)c(=O)c4cc(Br)c(c1=O)c2c43 169486650 HFLBFDNZMQEBCD-UHFFFAOYSA-N 648.436 7.312 30 20 KKED CCCCCCCCCCCOC(=O)CCCCCCN(CCCO)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC 2332241051 BGIFOXYDYRLIKU-UHFFFAOYSA-N 724.209 13.059 30 20 KKED CCCCCCCCCOC(=O)CCCCCCCN(CCCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC 2332241069 DSNJXBBGALIZJN-UHFFFAOYSA-N 724.209 13.059 30 20 KKED CN[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](NC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 2048536986 GMRLXGPVRYYJHB-HOTGVXAUSA-N 512.338 6.983 30 20 KKED CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCN(CCO)CCCCCCC(=O)OCCCCCCC 2332241049 BAIVTFJEMDLMCC-UHFFFAOYSA-N 654.074 11.108 30 20 KKED Cc1ccc(N/C(S)=C(/C(=O)c2ccccc2Br)[n+]2ccc(C(C)(C)C)cc2)cc1F 28811065 UQYDODNCULHMFN-UHFFFAOYSA-O 500.457 6.533 30 20 KKED CN(C)c1cc[n+](/C(C(=O)c2ccc3c(c2)CCC3)=C(/S)Nc2ccc(OC(F)(F)F)cc2)cc1 10174184 PMQWVIJZWOSEJC-UHFFFAOYSA-O 500.566 5.478 30 20 KKED O=C(Nc1ccc(Cl)cc1)C(/N=N\c1ccc(C(F)(F)F)cc1)=N\Nc1ccc(C(F)(F)F)cc1 100406386 YEAORNQROJPDAE-DPZTZAJPSA-N 513.829 7.526 30 20 KKED C=C[C@H]1C[N@@+]2(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12 952961424 NENDKISITPLPDR-ZJISMEGFSA-N 521.525 6.917 30 20 KKED N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21 2332240674 XAARDWSLAZLSJR-UHFFFAOYSA-N 929.099 17.044 30 20 KKED CN(C)C(=O)[C@@H](NC(=S)N[C@H]1CCCC[C@@H]1/N=C/c1cc(OC(=O)C(C)(C)C)cc(C(C)(C)C)c1O)C(C)(C)C 2332241207 BOFCLIFENISFHX-MURMOCGWSA-N 574.832 5.338 30 20 KKED CCCCCCCC[C@H](CCCCCC)Cn1c2cc(Br)ccc2c2cc3c(cc21)c1ccc(Br)cc1n3C[C@@H](CCCCCC)CCCCCCCC 97950280 KBVAWJIRVXGPCX-ZAQUEYBZSA-N 862.964 18.102 30 20 KKED COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](OC)[C@@H]2OP(N)OCCC#N)(c2ccccc2)c2ccc(OC)cc2)cc1 150657942 UHQREENHIBDNNW-BSQJSOGMSA-N 803.813 6.518 30 20 KKED CCCCCCCCCOC(=O)CCCCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC 2332241055 BLONXILMZFGWCV-UHFFFAOYSA-N 738.236 13.449 30 20 KKED C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccccc12 169150442 IIQBCCXHYIEQTC-BSPFGIBGSA-N 564.599 7.197 30 20 KKED O=C(/C(=C(\S)NC[C@@H]1CCCO1)[n+]1ccc(Cc2ccccc2)cc1)c1ccc(Cl)cc1Cl 22690749 JXJYYRBIWVCLHD-NRFANRHFSA-O 500.471 5.579 30 20 KKED CCCC[C@H](CC)CN1C(=O)/C(=C2\C(=O)N(C[C@H](CC)CCCC)c3cc(B4OC(C)(C)C(C)(C)O4)ccc32)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21 1857795568 GXHAQPUYIWIYPF-BOSSGSBFSA-N 738.628 8.322 30 20 KKED Cc1ccc(N/C(S)=C(/C(=O)c2cccc(Br)c2)[n+]2ccc(C(C)(C)C)cc2)cc1F 14872441 QAKRCXKNRULVMK-UHFFFAOYSA-O 500.457 6.533 30 20 KKED COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)[C@H](OC)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150346303 GIWYLFDPXKHBKT-AENBYTAOSA-N 877.976 8.404 30 20 KKED CCCCCCCCCCCOC(=O)CCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC 2332241123 MXTUALQMHNDWBC-UHFFFAOYSA-N 724.209 13.059 30 20 KKED CNc1ncnc2c1ncn2[C@H]1O[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@H]1F 214840591 KEVCXRYRCXPTTF-SXVNDVGRSA-N 785.858 7.791 30 20 KKED O=C(O)c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)O)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 2048532907 QILALZANBSRUAH-UHFFFAOYSA-N 602.168 6.932 30 20 KKED CCCCCCCCn1c2cc(B3OC(C)(C)C(C)(C)O3)sc2c2c1c1sc(B3OC(C)(C)C(C)(C)O3)cc1n2CCCCCCCC 1525644120 MREPRICPMJSQOL-UHFFFAOYSA-N 694.666 10.192 30 20 KKED CCCCCCCCCOC(=O)CCCCCN(CCCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC 2332240946 FIXRMVOLCSUSOG-UHFFFAOYSA-N 696.155 12.279 30 20 KKED FC(F)(F)c1cc(N2C[C@H](C3CCCCC3)N=C2C2=N[C@@H](C3CCCCC3)CN2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1 2332241197 ZRIQGTDQLOROAO-VSGBNLITSA-N 726.650 10.797 30 20 KKED O=C1C2=C(C(=O)c3ccccc31)c1[nH]c3c(c1C(=O)C2)c1c2ccc4cc5cc(=O)ccc5cc4c2nc1c1c(=O)c2ccccc2c(=O)c31 164229371 RGEKXTWTXMHKMN-UHFFFAOYSA-N 646.614 6.858 30 20 KKED C=CCn1c(S[C@H](C)C(=O)N(c2nccs2)C2CCCCC2)nnc1[C@@H]1COc2ccccc2O1 514404862 LNSYXVFDSJQYQP-UTKZUKDTSA-N 511.673 5.280 30 20 KKED CC(=O)C1=C(C)/C(=C(O)/C(=C(/S)N[C@@H]2C[C@H]3CC[C@H]2C3)[n+]2ccc(Cc3ccccc3)cc2)N=C1C 912842848 GYBJIBGFKUSQMS-CCDWMCETSA-O 500.688 5.549 30 20 KKED CCCCCCCC[C@H](CCCCCC)C(=O)OCCCCCCCCN(CCO)CCCCCCCCOC(=O)[C@H](CCCCCC)CCCCCCCC 2332240942 DAWROAWEOFQHNY-WPVYDPPMSA-N 794.344 14.723 30 20 KKED Nc1c(N=Nc2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)O)cc2c1C(=O)/C(=N\Nc1ccc(-c3ccc(NN=C4C=CC(=O)C=C4)cc3)cc1)C(S(=O)(=O)O)=C2 1857788295 OAXRDLOJXKRTHC-WIZFIIIZSA-N 768.746 5.862 30 20 KKED O=C1C(c2ccc(Br)cc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccc(Br)cc1 199245849 AZUZXBNEGFLECE-UHFFFAOYSA-N 542.270 8.316 30 20 KKED CCCCCCCC[C@@H](CCCCCC)C(=O)OCCCCCCN(CCO)CCCCCCOC(=O)[C@H](CCCCCC)CCCCCCCC 2332240953 HBLKCTGTEYWIPZ-NDOUMJCMSA-N 738.236 13.162 30 20 KKED Fc1cc(C(F)(F)F)cc([C@](Cc2ccccc2)(Nc2nc(C(F)(F)F)c(Br)s2)c2ccc(Cl)cn2)c1 150386526 XZBZVJIKMDSBLN-QFIPXVFZSA-N 624.807 8.729 30 20 KKED CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC 85604920 YKIOPDIXYAUOFN-DXQCBLCSSA-O 847.277 14.365 30 20 KKED C#Cc1cccc(N/C(S)=C(C(/O)=C2/N=C(C)C(C(=O)OCC)=C2C)\[n+]2ccc3c(c2)CCCC3)c1 726572706 KMRZDSZLQBTQMV-UHFFFAOYSA-O 500.644 5.126 30 20 KKED C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccccc12 198924885 IIQBCCXHYIEQTC-SBWJZRSDSA-N 564.599 7.197 30 20 KKED CCCCCCCCCOC(=O)CCCCCCCCCN(CCO)CCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC 2332241157 SLQDMNVXBUWJRV-UHFFFAOYSA-N 766.290 14.229 30 20 KKED CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCN(CCCO)CCCCCC(=O)OCCCCCCC 2332241088 HKLSBOWHXRVNNI-UHFFFAOYSA-N 640.047 10.718 30 20 KKED COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(O)ncnc43)[C@@H](OC)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 504320606 PVFNTYBGWVZMCX-CNEVFJIWSA-N 784.851 7.131 30 20 KKED CCCCCCCCCC[C@H](CCCCCCCC)Cc1csc(-c2c(F)c(F)c(-c3cc(C[C@@H](CCCCCCCC)CCCCCCCCCC)cs3)c3nsnc23)c1 2297752801 CKBQBGFMHDXWNB-CXNSMIOJSA-N 897.493 20.307 30 20 KKED CCCCCCCCCCCOC(=O)CCCCCCN(CCO)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC 2332241153 RYEBZRMQRLYRDJ-UHFFFAOYSA-N 710.182 12.669 30 20 KKED CCCc1cc[n+](/C(C(=O)c2[nH]c(C)c(C(=O)OC)c2C)=C(/S)Nc2cccc3ccccc23)cc1 11127038 HBQDEYGMEIJGHC-UHFFFAOYSA-O 500.644 5.862 30 20 KKED Cc1c(C)c(S(=O)(=O)NC(=NCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)NC(C)(C)C)c(C)c2c1OC(C)(C)C2 2382215124 YGMOQFCSXYWVFQ-HKBQPEDESA-N 704.890 6.120 30 20 KKED CC(=O)c1c(C)[nH]c(C(=O)/C(=C(/S)Nc2ccccc2F)[n+]2ccc(Cc3ccccc3)cc2)c1C 11169649 XLFFYZCOSWDFGY-UHFFFAOYSA-O 500.619 5.902 30 20 KKED CCCCCCCC[C@@H](CCCCC)CCn1c(=O)c2ccc3c4ccc(C(N)=O)c5c(C(N)=O)ccc(c6ccc(c1=O)c2c36)c54 514269704 MTVCZZOGPZSLHS-XMMPIXPASA-N 631.817 8.385 30 20 KKED CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)c1nccc(Oc2ccc3c(C(O)=Nc4cccc(C(F)(F)F)c4)cccc3n2)n1 328578280 GFATYSIAKLIVOF-UHFFFAOYSA-N 653.658 6.962 30 20 KKED CCCCCCCCCCCOC(=O)CCCCCCN(CCO)CCCCCC(=O)OC(CCCCCCCC)CCCCCCCC 2332241057 BSSVZLAFDAWYBI-UHFFFAOYSA-N 696.155 12.279 30 20 KKED CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCNC(=O)OCCNC(=O)CCN1C(=O)C=CC1=O)OC(=O)CCCCCCC/C=C\CCCCCCCC 2382215056 ADOJHUCBDXJJLI-BVVJDWBDSA-N 982.247 10.808 30 20 KKED CCCCCCCCCOC(=O)CCCCCCN(CCCO)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC 2332241113 LANSUGQBTNOIMK-UHFFFAOYSA-N 696.155 12.279 30 20 KKED CCCCCCCCCC/C(Br)=C(\Br)c1nnc2ccccc2c1Br 100171298 AOCXGRFUPVXNEY-KNTRCKAVSA-N 533.146 8.382 30 20 KKED COc1ccccc1N(CCC#N)C(=O)[C@@H](C)Sc1nnc(COc2ccccc2Cl)n1C1CC1 514395652 PLPXPMABLCIMND-QGZVFWFLSA-N 512.035 5.281 30 20 KKED COc1ccc(C(OC[C@H]2OCC[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 97974449 XZGSDLJMHWJDHL-JUWSMZLESA-N 620.727 7.462 30 20 KKED CCCCCCCCCCCCn1c(=O)c2cc(Br)c3c(=O)n(CCCCCCCCCCCC)c(=O)c4cc(Br)c(c1=O)c2c43 2113919173 DADBAPPNAHMIMX-UHFFFAOYSA-N 760.652 10.432 30 20 KKED Cc1ccc(N/C(S)=C(/C(=O)c2ccc(Br)cc2)[n+]2ccc(C(C)(C)C)cc2)cc1F 14872351 BYGMPPNZUWCHAC-UHFFFAOYSA-O 500.457 6.533 30 20 KKED CCCCCCCCC=CCCCCCCCCOC[C@@H](C[N+](C)(C)C)OCCCCCCCCC=CCCCCCCCC 1875251773 RYOFERRMXDATKG-HUESYALOSA-N 635.139 13.169 30 20 KKED COc1cc2c(cc1C#N)-c1cc(C#N)c(OC)cc1C21c2cc(OC)c(C#N)cc2-c2cc(C#N)c(OC)cc21 2048532877 FUJBLDKFHPEGTI-UHFFFAOYSA-N 536.547 5.551 30 20 KKED CCCCCCCCCOC(=O)CCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC 2332241068 DHSXTZODZPDPNC-UHFFFAOYSA-N 696.155 12.279 30 20 KKED CCc1cc[n+](/C(C(O)=C2C=CC(=NC(=O)C(C)(C)C)C=C2)=C(/S)Nc2ccc3c(c2)CCC3)cc1 920394228 ILLBBPVKCUPZJN-UHFFFAOYSA-O 500.688 6.145 30 20 KKED CCCCCCCCc1ccc(CC[C@@H](NC(CO)(CO)CCc2ccc(CCCCCCCC)cc2)C(=O)O)cc1 2048532446 QSUNTPPQZHQIDH-PGUFJCEWSA-N 581.882 7.824 30 20 KKED CCCC[C@H](CC)Cc1ccc(-c2c3cc(B4OC(C)(C)C(C)(C)O4)sc3c(-c3ccc(C[C@H](CC)CCCC)s3)c3cc(B4OC(C)(C)C(C)(C)O4)sc23)s1 1911925398 KHVLRUAMZCDCTD-RNPORBBMSA-N 830.906 13.689 30 20 KKED CCCCCCCC[C@H](CCCCCC)C(=O)OCCCCCCCN(CCO)CCCCCCCOC(=O)[C@H](CCCCCC)CCCCCCCC 2332240989 OFBLVVLBBQDFEP-QWKHHPMFSA-N 766.290 13.943 30 20 KKED CCCCCCCCCCCCn1nc2c(B3OC(C)(C)C(C)(C)O3)ccc(B3OC(C)(C)C(C)(C)O3)c2n1 1857791392 SXTDPQPCCHAITM-UHFFFAOYSA-N 539.379 5.951 30 20 KKED COCCCn1cc(C(=O)c2cc(F)ccc2OCC(=O)Nc2c(C(C)C)cccc2C(C)C)cc(C#N)c1=O 514291074 DBCQGQLSEUXCLN-UHFFFAOYSA-N 547.627 5.391 30 20 KKED Cc1ccc(/C=C\C2=Cc3c(sc(NC(=O)CSc4nnc(C[C@@H]5CCS(=O)(=O)C5)n4C)c3C#N)C(C)(C)C2)o1 514403445 VNMMLSYENNUYQR-QJSCKGPTSA-N 597.788 5.136 30 20 KKED CCN(CC)CCCCCCC1(CCCCCCN(CC)CC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21 2171559362 NLUVVRACWXXQSK-UHFFFAOYSA-N 728.721 9.136 30 20 KKED CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCC(=O)OCCCCCCC 2332241151 RPAVYTYYLFUJOT-UHFFFAOYSA-N 668.101 11.498 30 20 KKED CCCCCCCCCCCOC(=O)CCCCCN(CCCO)CCCCCC(=O)OC(CCCCCCCC)CCCCCCCC 2332241111 KXJVEACQGUDZTL-UHFFFAOYSA-N 696.155 12.279 30 20 KKED CCCCCCCC[C@H](CCCCCC)CN1C(=O)C2=C(c3cc(C)cs3)N(C[C@@H](CCCCCC)CCCCCCCC)C(=O)C2=C1c1cc(C)cs1 2332240694 BRRYVYUKXZQABR-ZAQUEYBZSA-N 777.282 14.908 30 20 KKED CCC(CC)c1cc[n+](/C(C(=O)c2ccc(Cl)c(Cl)c2)=C(/S)NCCc2ccccc2)cc1 22735258 PIXHXUKHBJCDDG-UHFFFAOYSA-O 500.515 6.956 30 20 KKED C=CCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 97957598 LFXIXGYQTQLJCK-MANRWTMFSA-N 580.721 6.887 30 20 KKED Cc1nn(-c2ccccc2Cl)c2sc(C(=O)[C@@H](C#N)c3nc(-c4ccc(C#N)cc4)cs3)cc12 516714101 PTASCSQRDFZRQC-GOSISDBHSA-N 500.008 6.534 30 20 KKED CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC 248294235 VVEBTVMJPTZDHO-XDZFDUMZSA-N 881.421 17.649 30 20 KKED C=CCN(C(=O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 514382925 BXXGMMKPAVTNMV-UHFFFAOYSA-N 601.816 5.131 30 20 KKED CCCCCCCCCCCCOc1c2cc(Br)sc2c(OCCCCCCCCCCCC)c2cc(Br)sc12 2332240736 NVEGSZPZAXFBTF-UHFFFAOYSA-N 716.730 14.240 30 20 KKED C[C@H]1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)[C@H](C)CN1c1cc(=O)n(C)c2ccc(C#N)nc12 2048518092 REURPYMYAHZMMX-RBUKOAKNSA-N 532.475 5.801 30 20 KKED Cc1ccc(N/C(S)=C(/C(=O)c2cccc([N+](=O)[O-])c2)[n+]2ccc(Cc3ccccc3)cc2)cc1F 11082817 NGHDZVQUIWAGHQ-UHFFFAOYSA-O 500.575 5.972 30 20 KKED CCCCCCCCCCCCCCCC(=O)OC/C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C 1857792618 VYGQUTWHTHXGQB-ILAPVCSWSA-N 524.874 11.543 30 20 KKED N#Cc1csc([C@H](C(=O)NC2CCC2)N(CCc2cccc3cc[nH]c23)C(=O)c2ccnc(Br)c2)c1 2088606420 JYRQQWXTRWZZKC-RUZDIDTESA-N 562.493 5.353 30 20 KKED C(#Cc1ccc(C(=C(c2ccc(C#Cc3ccncc3)cc2)c2ccc(C#Cc3ccncc3)cc2)c2ccc(C#Cc3ccncc3)cc2)cc1)c1ccncc1 2171559367 UHLGLSDURCRKKM-UHFFFAOYSA-N 736.878 9.873 30 20 KKED O=C(CCCCCCCCCCCCCCCCCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O 145942127 NVNJWQVQPOOYMH-UHFFFAOYSA-N 536.666 5.223 30 20 KKED CCn1c([C@H]2CCCN2C(=O)Nc2ccc(OCc3cccc(C#N)c3)c(Cl)c2)nc2ccccc21 303179433 KLYRFDMNMZTGFJ-RUZDIDTESA-N 500.002 6.529 30 20 KKED CN1C(=NC2=[N+](C)[C@H](c3ccccc3)[C@@H](c3ccccc3)N2C)N(C)[C@@H](c2ccccc2)[C@@H]1c1ccccc1 169386831 MNLLEVSAYKUDQM-TZLSHIEUSA-N 514.697 6.129 30 20 KKED CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCCCCCCCCCCC 197812689 ZBVHXVKEMAIWQQ-XPSQVAKYSA-N 751.036 10.671 30 20 KKED O=C(/C(=C(\S)NC[C@@H]1CCCO1)[n+]1ccc(Cc2ccccc2)cc1)c1ccc(Cl)c(Cl)c1 22691064 WNAWWRULMMXIMV-NRFANRHFSA-O 500.471 5.579 30 20 KKED CCCCCCCCCCCCCC(=O)N[C@@H](CSC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)C(=O)O 150339847 LUVAYRABDNRBLY-CXNSMIOJSA-N 826.323 13.847 30 20 KKED O=P1(O)Oc2c(-c3c(F)c(F)c(F)c(F)c3F)cc3c(c2-c2c4c(cc(-c5c(F)c(F)c(F)c(F)c5F)c2O1)CCCC4)CCCC3 198442527 MWZHACNWPAHQHA-UHFFFAOYSA-N 688.454 9.708 30 20 KKED C#Cc1ccc(C23CC4(c5ccc(C#C)cc5)CC(c5ccc(C#C)cc5)(C2)CC(c2ccc(C#C)cc2)(C3)C4)cc1 145045069 WAKHBSLAUKOVSZ-UHFFFAOYSA-N 536.718 8.045 30 20 KKED C=C1[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)C[C@H]1n1cnc2c1NC(=N)N[C@H]2OCc1ccccc1 2048529115 ITGJKLSIDJDAEP-OGQOOFKISA-N 549.675 5.968 30 20 KKED Cc1c(/C(O)=C(/C(=S)N=C2C=CC(=C(N)O)C=C2)[n+]2ccc3c(c2)CCCC3)sc2ccccc12 726570170 VGERUXXQSFNOOF-UHFFFAOYSA-O 500.669 5.883 30 20 KKED C=C[C@@H](C(=O)Nc1ccc(F)cc1)C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cc1 2048532525 YVWOIPXFQGXFFY-NRFANRHFSA-N 501.514 5.563 30 20 KKED Brc1ccc(C#Cc2cc(C#Cc3ccc(Br)cc3)cc(C#Cc3ccc(Br)cc3)c2)cc1 150342018 AOXXLKFHYKWRCD-UHFFFAOYSA-N 615.162 8.174 30 20 KKED CN(Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1)C(=O)NCc1ccc(OCC#N)cc1 727845450 LMBYPBCEYAKRLF-UHFFFAOYSA-N 500.002 5.496 30 20 KKED CCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCC(=O)OC(CCCCCCCC)CCCCCCCC 2332241101 IWCMWSHFXXHXRX-UHFFFAOYSA-N 682.128 11.889 30 20 KKED CCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCC(=O)O[C@H](CCCCCCC)CCCCCCCC 2332241196 ZPWOENDFOPUZKW-RRHRGVEJSA-N 682.128 11.889 30 20 KKED CCCCCCCCOC(=O)CCCCCN(CCO)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC 2332241137 PSVRUEQPBOLIAJ-UHFFFAOYSA-N 654.074 11.108 30 20 KKED O=Cc1ccc(C#Cc2cc(C#Cc3ccc(C=O)cc3)c3ccc4c(C#Cc5ccc(C=O)cc5)cc(C#Cc5ccc(C=O)cc5)c5ccc2c3c54)cc1 2171557344 YMUHRYZFAYRYCD-UHFFFAOYSA-N 714.776 9.433 30 20 KKED CCCCCCCCc1ccc(CCc2cc(CCCCCCCC)ccc2CCC(N)(CO)CO)cc1 135889440 OJVJMONXMLQUEN-UHFFFAOYSA-N 523.846 7.893 30 20 KKED in-vitro N#Cc1cc(C#N)cc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)c1 2332240924 AGNGQJPZMQTGIG-UHFFFAOYSA-N 534.622 9.291 30 20 KKED CCCCCCCCCOC(=O)CCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC 2332241133 NWXYCHRKZBNVJU-UHFFFAOYSA-N 682.128 11.889 30 20 KKED CCOc1ccc([C@H](CNC(=O)CCc2c(C)nn(CCC#N)c2C)c2c[nH]c3ccccc23)cc1OC 514402043 KKEOXUKYOLLJDN-VWLOTQADSA-N 513.642 5.183 30 20 KKED Cc1ccc(S(=O)(=O)OCCc2ccc(N3Cc4ccc(NC(=O)OC(C)(C)C)cc4C3)cc2)cc1 514287313 WTNBIXSZQLAQNG-UHFFFAOYSA-N 508.640 5.810 30 20 KKED C=C[C@@](CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(NC(=O)OCc1ccccc1)c1ccccc1 725326846 AJLOQDTVSJRCEN-BCHFMIIMSA-N 537.500 7.810 30 20 KKED CCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]([C@@H](O)CO)P(=O)(O)O)OC(=O)CCCCCCCCCCCCC 163864769 YAAIVCAHNYXCOT-JSWXEYCZSA-N 666.874 7.717 30 20 KKED CCc1cc[n+](/C(C(O)=C2C=CC(=NC(C)=O)C=C2)=C(/S)NCc2cccc(C(F)(F)F)c2)cc1 726571180 SFAXBPWETJZATB-UHFFFAOYSA-O 500.566 5.327 30 20 KKED CCCCCCOC(=O)N=C(NC(=O)OCCCCCC)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 2048531912 MYOQGSBXMRYIMO-UHFFFAOYSA-N 755.917 7.950 30 20 KKED C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccco3)cs2)c1 642597846 RJIBRZIIBYXIRA-UHFFFAOYSA-N 500.001 5.690 30 20 KKED CCCCCCCCC(CCCCCCCC)n1nc2c(-c3ccc(Br)s3)c(F)c(F)c(-c3ccc(Br)s3)c2n1 1988178572 LVOCJMPMZGEUSK-UHFFFAOYSA-N 715.612 12.734 30 20 KKED N#CCSc1ccccc1NC(=O)CSc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F 514291834 JGUQEEXLNGJBQR-UHFFFAOYSA-N 546.644 5.618 30 20 KKED CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCNCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21 1857791267 IPHXSDPNZAPRBA-WWTYRVNHSA-N 982.512 9.805 30 20 KKED COCCCn1cnnc1SCC(=O)Nc1sc2c(c1C#N)C=C(/C=C\c1ccc(C)o1)CC2(C)C 514293479 VFDSIANGUFSBHL-CLFYSBASSA-N 523.684 5.658 30 20 KKED N#Cc1c(NC(=O)CCSc2nnc(SCCC(=O)Nc3sc4c(c3C#N)CCC4)s2)sc2c1CCC2 514391291 GFPKEHMWFXOVRT-UHFFFAOYSA-N 586.815 5.624 30 20 KKED CCCN(CCC)C(=O)C1=Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2NC(=NC(=O)OC(C)(C)C)C1 1772769118 WTNFIXXPIOCEOE-UHFFFAOYSA-N 511.472 5.167 30 20 KKED CCOc1ccc(N=Nc2ccc(-c3ccc(N/N=C4\C(=O)C=Cc5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c54)c(C)c3)cc2C)cc1 256400051 ZWMJPUAUUZTRBT-IHWMCXFJSA-N 660.730 6.690 30 20 KKED CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCN(CCO)CCCCCC(=O)OCCCCCCC 2332241081 GNUZLJUHKONMHQ-UHFFFAOYSA-N 640.047 10.718 30 20 KKED CCCCCCCCCCCCCCCCCC(=O)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21 59700874 VVDTVZIYBOPOTA-UHFFFAOYSA-N 613.795 9.866 30 20 KKED Cc1ccc(C(=O)/C(=C(/S)Nc2ccc(F)c(Cl)c2)[n+]2ccc(C(C)(C)C)cc2)cc1[N+](=O)[O-] 22800406 CIAUGJIKFCWMDO-UHFFFAOYSA-O 501.003 6.332 30 20 KKED N#Cc1ccccc1N1CCN(C(=O)Nc2ccc3c(c2)CCC(=O)N3Cc2ccc(Cl)cc2)CC1 508292690 OXTHYUOOQSYWQV-UHFFFAOYSA-N 500.002 5.045 30 20 KKED CCCCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 263616958 LJGMGXXCKVFFIS-ZJWQPOAYSA-N 540.917 11.080 30 20 KKED N#Cc1cccc([C@@H](NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1 1857523653 UXNXMBYCBRBRFD-MUUNZHRXSA-N 562.571 5.702 30 20 KKED FC(F)C(F)(F)CON1P(OCC(F)(F)C(F)F)N(OCC(F)(F)C(F)F)P(OCC(F)(F)C(F)F)N(OCC(F)(F)C(F)F)P1OCC(F)(F)C(F)F 222368163 RVLQKNOTBNKDHP-UHFFFAOYSA-N 921.231 9.834 30 20 KKED COc1cccc(NCc2nnc(S[C@H]3CCN(c4ccc(C#N)cc4)C3=O)n2C2CCCCC2)c1 514392515 XCWKAYQMLPUUOF-DEOSSOPVSA-N 502.644 5.173 30 20 KKED CC(=O)c1c(C)[nH]c(C(=O)/C(=C(/S)Nc2ccc(F)cc2)[n+]2ccc(Cc3ccccc3)cc2)c1C 10828572 ADNYYZRDUVXAHN-UHFFFAOYSA-O 500.619 5.902 30 20 KKED N#Cc1cccc(-n2c3ccccc3c3cc(-c4cccc5c4c4ccccc4n5-c4cccc(C#N)c4)ccc32)c1 2332241035 YVLXMLQWACAAAV-UHFFFAOYSA-N 534.622 9.291 30 20 KKED CCCCCCCCc1ccc(CC[C@H](NC(CO)(CO)CCc2ccc(CCCCCCCC)cc2)C(=O)O)cc1 2048532445 QSUNTPPQZHQIDH-DHUJRADRSA-N 581.882 7.824 30 20 KKED CCCCCCCCCOC(=O)CCCCCCN(CCO)CCCCCC(=O)OC(CCCCCCCC)CCCCCCCC 2332241146 RAGRFWWSDBFNKH-UHFFFAOYSA-N 668.101 11.498 30 20 KKED CCOC(=O)c1cc2c(B3OC(C)(C)C(C)(C)O3)ccc(NS(=O)(=O)c3cccs3)c2n1COCC[Si](C)(C)C 725325818 XPQRQLIIAUHVRD-UHFFFAOYSA-N 606.648 5.292 30 20 KKED CCOc1ccc(N(CCC#N)C(=O)CSc2nnc(CNc3cccc(OC)c3)n2C2CCCCC2)cc1 514300958 UZVUGZWTYFDBAR-UHFFFAOYSA-N 548.713 5.842 30 20 KKED CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)COC(=O)OCN(CC)CC 2332241147 RBMTVKUXRSDWND-RKOJJMDJSA-N 824.238 12.816 30 20 KKED CCCC[C@H](C)OC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 2048531975 TWRJGTYSKJYQFY-QHCPKHFHSA-N 627.746 5.601 30 20 KKED CCCCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC 2332241053 BINNKPJYHJJHNB-UHFFFAOYSA-N 738.236 13.449 30 20 KKED Cc1c(C#N)c(NC(=O)CSc2nnc([C@@H](C)N(C)C)n2-c2ccc(F)cc2)n(C2CCCC2)c1C 514392895 GVEIQXVECYDYKW-GOSISDBHSA-N 509.655 5.165 30 20 KKED CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCNC(=O)CCN1C(=O)C=CC1=O)OC(=O)CCCCCCCCCCCCCCCCC 2332240944 DOLZZPOFNKNXOL-VZUYHUTRSA-N 899.201 11.529 30 20 KKED N#Cc1ccc(-c2cc3c(cc2-c2ccc(C#N)cc2)C2c4cc(-c5ccc(C#N)cc5)c(-c5ccc(C#N)cc5)cc4C3c3cc(-c4ccc(C#N)cc4)c(-c4ccc(C#N)cc4)cc32)cc1 2048532880 GDMDZKNEMIOCFW-UHFFFAOYSA-N 860.980 13.906 30 20 KKED CC(C)(C)OC(=O)NC(=NCCCO[C@@H]1C[C@@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1)NC(=O)OC(C)(C)C 1857776122 DTTPCNXWWCHVOG-ZBLYBZFDSA-N 652.745 5.275 30 20 KKED CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCNCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 1857791265 IPHXSDPNZAPRBA-IDBIDNKTSA-N 982.512 9.805 30 20 KKED COc1cccc(NCc2nnc(S[C@H](C)C(=O)N(CCC#N)c3ccccc3)n2C2CCCCC2)c1 514299037 CLSFZYXOKHYRNQ-OAQYLSRUSA-N 518.687 5.831 30 20 KKED CCCC[C@@H](CC)CN1C(=O)/C(=C2\C(=O)N(C[C@H](CC)CCCC)c3cc(B4OC(C)(C)C(C)(C)O4)ccc32)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21 1857795569 GXHAQPUYIWIYPF-XAEHFANJSA-N 738.628 8.322 30 20 KKED COc1cccc(NCc2nnc(SCC(=O)c3cn(CCC#N)c4ccccc34)n2C2CCCCC2)c1 514403708 ZKNPREJASLKFLF-UHFFFAOYSA-N 528.682 6.247 30 20 KKED CCn1cc(N/C(S)=C(C(/O)=C2/N=C(C)C(C(C)=O)=C2C)\[n+]2ccc(Cc3ccccc3)cc2)cn1 726178085 ATFHHOGEUXXUGM-UHFFFAOYSA-O 500.648 5.099 30 20 KKED COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(O)nc(/N=C/N(C)C)nc43)[C@@H](F)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 2325706797 BUKKJOTXODUNQK-NBEWLMCSSA-N 842.910 7.676 30 20 KKED CCCCCCCCOc1c(OCCCCCCCC)c2cc(Br)cnc2c2ncc(Br)cc12 1848350136 OTUDESHJHGPCKV-UHFFFAOYSA-N 594.432 9.787 30 20 KKED CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCNCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21 1857791266 IPHXSDPNZAPRBA-IDJHDVDESA-N 982.512 9.805 30 20 KKED CCCCCCCCCCCCCCCCOC[C@@H](O)CN(CCO)C(=O)CCCCCCCCCCCCCCC 100082995 PUGFCQQOYJMKOO-BHVANESWSA-N 598.010 10.147 30 20 KKED CCCCCCC[C@H]1CC[C@H](c2ccc(C(=O)OC[C@H](OC(=O)c3ccc([C@H]4CC[C@H](CCCCCCC)CC4)cc3)c3ccccc3)cc2)CC1 642881556 JVURVAWLIJPFDI-MAMGXIPHSA-N 707.052 13.710 30 20 KKED CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCNC(=O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC 2382215062 DOJMKFBNOATUPD-NSUCVBPYSA-N 831.126 11.335 30 20 KKED COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](F)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150657938 GNQYQPLUWSYXRR-YRGZVQMCSA-N 772.815 7.042 30 20 KKED CCCC[C@@H](CC)Cc1ccc(-c2c3cc(B4OC(C)(C)C(C)(C)O4)sc3c(-c3ccc(C[C@H](CC)CCCC)s3)c3cc(B4OC(C)(C)C(C)(C)O4)sc23)s1 1911925397 KHVLRUAMZCDCTD-LOYHVIPDSA-N 830.906 13.689 30 20 KKED CC1(C)[C@H](NC(=O)c2ccc(N3CCN(CC4CCN(c5ccc6c(c5)C(=O)N([C@H]5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)C(C)(C)[C@H]1Oc1ccc(C#N)c(Cl)c1 2048541316 BWDWHHAZFQBJQL-FMPIRMQTSA-N 820.391 5.263 30 20 KKED C#CCO[C@@H]1[C@H](O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21 642881535 HJXHRBGNFZRNDJ-MUMPVVMASA-N 711.775 5.381 30 20 KKED CCCCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC 2332241099 IPHMDNTWUBSMKQ-UHFFFAOYSA-N 724.209 13.059 30 20 KKED Cc1nc(O)c(C#N)c(C)c1CCC(=O)NCCc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 513495915 XBTUIGIECJNUHP-UHFFFAOYSA-N 500.002 5.073 30 20 KKED CNC(=O)c1cc(Oc2ccc(N(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 2048528853 IMAMOCHQNUGJLZ-UHFFFAOYSA-N 704.386 8.988 30 20 KKED CCCCCCCCCC[C@H](CCCCCCCC)COc1c2ccsc2c(OC[C@@H](CCCCCCCC)CCCCCCCCCC)c2ccsc12 520869416 YWMYXQDUPQHOKO-CXNSMIOJSA-N 783.370 18.669 30 20 KKED CCCCCCCCCCCCOc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(OCCCCCCCCCCCC)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1 2048532906 PSJBNFKXBKNHJK-UHFFFAOYSA-N 831.202 16.589 30 20 KKED CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc(B4OC(C)(C)C(C)(C)O4)ccc3-c3ccc(B4OC(C)(C)C(C)(C)O4)cc32)cc1 200607184 WXDPLENQWWVZEC-UHFFFAOYSA-N 738.671 10.894 30 20 KKED CCc1cc[n+](C(/C(O)=C2/N=C(C)C(C(C)=O)=C2C)=C(/S)Nc2ccc3c(c2)OC(F)(F)O3)cc1 920396125 ACOSUHBXVULZHC-UHFFFAOYSA-O 500.547 5.176 30 20 KKED CCCCCCCCCC[C@H](CCCCCCCC)Cc1csc(-c2c(F)c(F)c(-c3cc(C[C@H](CCCCCCCC)CCCCCCCCCC)cs3)c3nsnc23)c1 2297752803 CKBQBGFMHDXWNB-PIYFIQLCSA-N 897.493 20.307 30 20 KKED COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(/N=C/N(C)C)nc43)[C@H](OC)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150669581 ZGDBCILCTOHNAB-NANSYJOBSA-N 854.946 6.940 30 20 KKED C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)c1ccnc2ccccc12 575629741 FWJUZWUOETZTNW-SEMUBUJISA-N 600.563 6.662 30 20 KKED CC(C)c1cccc(C(C)C)c1NC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[N@@+]1([O-])CCC[N@@+]1([O-])[C@H](C(=O)Nc2c(C(C)C)cccc2C(C)C)C[C@@H]2CCC[C@@H]21 1975380031 AUXDXJFVTHFWLI-AJKMISBLSA-N 701.009 9.659 30 20 KKED C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](Oc1ccc(O[C@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3C=C)c2c1C(=O)c1ccccc1C2=O)c1ccnc2ccc(OC)cc12 2048541375 RMHFANAFTWZAKJ-KESJXZTCSA-N 853.032 9.609 30 20 KKED CNC(=O)c1cc(Oc2ccc(NC(=O)N(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 2048528804 BIGGROXOFNCQPO-UHFFFAOYSA-N 704.386 8.988 30 20 KKED FC(F)(F)C(c1cc(-c2ccncc2)c(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1-c1ccncc1)(C(F)(F)F)C(F)(F)F 2048532736 KLMVEZFJBJLPFX-UHFFFAOYSA-N 668.322 9.660 30 20 KKED CC(C)(C)c1cc[n+](/C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(/S)Nc2ccc(OC(F)F)cc2)cc1 28781045 SCJPRVDIGRHNDT-UHFFFAOYSA-O 500.547 5.832 30 20 KKED O=C(/C(=C(\S)Nc1ccc(SC(F)F)cc1)[n+]1cccc(O)c1)c1ccc(Cl)cc1Cl 11113095 RINLRFXIJWVYJN-UHFFFAOYSA-O 500.399 6.352 30 20 KKED COC(=O)c1coc(C(=O)/C(=C(/S)Nc2c(C)cc(C)cc2Cl)[n+]2ccc(C(C)(C)C)cc2)c1 729668430 JSPLIENSLBVPMG-UHFFFAOYSA-O 500.040 5.972 30 20 KKED CCCCCCCCCOC(=O)CCCCCCN(CCCO)CCCCCC(=O)OC(CCCCCCCC)CCCCCCCC 2332240977 MCXUQPLHVJHCLX-UHFFFAOYSA-N 682.128 11.889 30 20 KKED COCCCn1cc(C(=O)c2cc(OC)ccc2OCC(=O)Nc2c(C(C)C)cccc2C(C)C)cc(C#N)c1=O 514291372 FONGLOVUYGYNEU-UHFFFAOYSA-N 559.663 5.260 30 20 KKED CCOc1cc2c(cc1NC(=O)/C=C/CN(C)C)c(Nc1ccc(OCc3ccccn3)c(Cl)c1)c(C#N)c[n+]2[O-] 2048532119 GUBDGPATKAQGER-VQHVLOKHSA-N 573.053 5.171 30 20 KKED CCCCCCCCCCCCCC(=O)OC[C@H](COc1ccc(OC)cc1)OC(=O)CCCCCCCCCCCCC 2048543698 CRVKXMDBURIECU-BHVANESWSA-N 618.940 10.931 30 20 KKED C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)C(C)C)n3)nc3c(Br)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O 150339145 LLGDPTDZOVKFDU-XUHJSTDZSA-N 869.836 6.301 30 20 KKED investigational CC1C[C@H](C(C)(C)C)C(OC(=O)[C@H](c2nc(-c3ccc(C(C)(C)C)cc3)n[nH]2)[C@H](C#N)C(=O)O)[C@@H](C(C)(C)C)C1 585665923 OVFJHVGVUQNVAA-CEFCVMFASA-N 550.744 6.743 30 20 KKED Cc1ccc[n+](/C(C(=O)c2ccc(Cl)c(Cl)c2)=C(/S)Nc2ccc(OC(F)(F)F)cc2)c1 14872554 DVXUDJHMYIIVBF-UHFFFAOYSA-O 500.349 6.539 30 20 KKED CCCCCCCCCCCCOc1cc(-n2c3ccsc3c3sccc32)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC 1875251969 AEPSFJNYDRRRLS-UHFFFAOYSA-N 808.336 17.806 30 20 KKED Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)[C@@H](C#N)c3nc(-c4ccc(C#N)cc4)cs3)cc12 517800855 LVHNBJKHFGGZTA-HXUWFJFHSA-N 500.008 6.534 30 20 KKED CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCCOCCS)CC[C@]4(C)[C@H]3CC[C@@]21C 2332240979 MLINGNUNDFUTOX-PTHRTHQKSA-N 533.863 8.069 30 20 KKED CC1(C)OB(c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)OC1(C)C 170027459 UGPRKYAMNVLJEL-UHFFFAOYSA-N 505.402 5.710 30 20 KKED COc1ccccc1N(CCC#N)C(=O)[C@H](C)Sc1nnc(COc2ccccc2Cl)n1C1CC1 514395651 PLPXPMABLCIMND-KRWDZBQOSA-N 512.035 5.281 30 20 KKED CC(C)C(=O)N=C1C=CC(=C(O)/C(=C(/S)N[C@H](C)c2ccccc2)[n+]2ccc3c(c2)CCCC3)C=C1 917611030 XPMNFUPOROYWNM-OAQYLSRUSA-O 500.688 5.821 30 20 KKED FC(F)(F)c1cccc(C(F)(F)F)c1N1C[C@H](C2CCCCC2)N=C1C1=N[C@@H](C2CCCCC2)CN1c1c(C(F)(F)F)cccc1C(F)(F)F 2382215089 DADGZVJGQLTQNA-CLJLJLNGSA-N 726.650 10.797 30 20 KKED C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)c1ccnc2ccccc12 642771819 FWJUZWUOETZTNW-WAJMBDEPSA-N 600.563 6.662 30 20 KKED CN1C(=NC2=[N+](C)[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2C)N(C)[C@@H](c2ccccc2)[C@@H]1c1ccccc1 169386827 MNLLEVSAYKUDQM-RTNMLALUSA-N 514.697 6.129 30 20 KKED COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C/C(=C/O)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@@]1(C)CC2 1857523912 GSNKQDWMPICBIX-QIJJMMCISA-N 510.715 6.761 30 20 KKED CCCCCCCC[C@@H](CCCCCCC)OC(=O)CCCCCCN(CCCO)CCCCCCC(=O)OCCCCCCC 2332241191 ZGCXHTKMPCUFQM-KXQOOQHDSA-N 654.074 11.108 30 20 KKED COC(=O)c1c(C)[nH]c(C(=O)/C(=C(/S)Nc2ccc(F)cc2F)[n+]2ccc(C(C)(C)C)cc2)c1C 11249289 LMTMVUUPVSQADX-UHFFFAOYSA-O 500.591 5.332 30 20 KKED Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CSc4nnc(C[C@H]5CCS(=O)(=O)C5)n4C)c3C#N)C(C)(C)C2)o1 514403591 VNMMLSYENNUYQR-ZLQZBKBYSA-N 597.788 5.136 30 20 KKED Cc1c(C#N)c(NC(=O)CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)n(Cc2ccco2)c1C 514384304 NOUMQZMLJSCJNP-UHFFFAOYSA-N 547.660 5.054 30 20 KKED CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCNC(=O)CCS)OC(=O)CCCCCCCCCCCCCCCCC 2332241023 VPGMYYHJMRLITI-VQJSHJPSSA-N 836.211 12.534 30 20 KKED COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=NC(=O)c4ccccc4)nc3O)[C@@H](F)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 642880634 CKKJPMGSTGVCJJ-OEJVQKCDSA-N 851.913 8.252 30 20 KKED CCCCCCCCCOC(=O)CCCCCCCN(CCCO)CCCCCC(=O)OC(CCCCCCCC)CCCCCCCC 2332240951 FTQKSBNWNOZKQX-UHFFFAOYSA-N 696.155 12.279 30 20 KKED CCCCCCCCn1c(=O)c2c(Br)c(Br)c3c(=O)n(CCCCCCCC)c(=O)c4c(Br)c(Br)c(c1=O)c2c34 97972215 UNEXNPKMEOJLCQ-UHFFFAOYSA-N 806.228 8.837 30 20 KKED Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCC[C@@H]3C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2 1857792398 RELGDHKISWTSBN-JGCGQSQUSA-N 639.148 7.555 30 20 KKED CCCCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]32)C1 263616957 LJGMGXXCKVFFIS-RQPVNQSTSA-N 540.917 11.080 30 20 KKED Cc1cc(/C(O)=C(/C(=S)Nc2ccc(C#N)c(Cl)c2)[n+]2ccc(Cc3ccccc3)cc2)c(C)[nH]1 726571588 YJBRWUSBAHWDGV-UHFFFAOYSA-O 500.047 6.358 30 20 KKED C#CCOC(=O)NCCO[P@](=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC 2332240982 MVIGXGDNOHBBSR-HUESYALOSA-N 830.138 12.457 30 20 KKED CCCCCCCCCCCCN1/C(=C/C=C/C2=[N+](CCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21 59112633 MKRYCGYWVOMYPS-UHFFFAOYSA-N 666.115 14.143 30 20 KKED CC(C)=CCC[C@]1(C)C[C@H](O)c2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4=O)C3=O 95913845 BLDWFKHVHHINGR-YGUGMBAASA-N 646.777 6.650 30 20 KKED biogenic,in-vitro CCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCOC(=O)C(CCCCCCCC)CCCCCCCC 2332239763 QNTJORIUGGAOBT-UHFFFAOYSA-N 710.182 12.526 30 20 KKED C=C(C)CN/C(S)=C(/C(=O)c1ccc(NC(=O)C(C)(C)C)cc1)[n+]1ccc(Cc2ccccc2)cc1 27310962 GOHZFVKAQQNTNP-UHFFFAOYSA-O 500.688 5.654 30 20 KKED COc1cccc(NCc2nnc(S[C@@H]3CCN(c4ccc(C#N)cc4)C3=O)n2C2CCCCC2)c1 514392517 XCWKAYQMLPUUOF-XMMPIXPASA-N 502.644 5.173 30 20 KKED CCc1cccc(CC)c1NC(=O)[C@@H]1CCCC[N@@+]1([O-])CCC[N@+]1([O-])CCCC[C@H]1C(=O)Nc1c(CC)cccc1CC 1911947623 UCNJQRREVULXBE-SOYKSVRJSA-N 592.825 6.638 30 20 KKED CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3cn(CCC#N)c4ccccc34)n2[C@H](C)COC)c1 514303085 TUMXMLZYKRUCMN-OAQYLSRUSA-N 594.763 5.026 30 20 KKED CCCCCC1CCC(c2ccc(-c3ccc(C(=O)Nc4ccc(B5OC(C)(C)C(C)(C)O5)cc4)cc3)cc2)CC1 203744410 LSTWOWOSUGCJOD-UHFFFAOYSA-N 551.580 8.759 30 20 KKED COc1cccc(NCc2nnc(SCC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccco3)n2C2CCCCC2)c1 514383991 IQJKPOPLVDZVHO-UHFFFAOYSA-N 573.723 6.066 30 20 KKED CCCC[C@@H](C)OC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 2048531974 TWRJGTYSKJYQFY-HSZRJFAPSA-N 627.746 5.601 30 20 KKED CCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCC 150566677 BPHQZTVXXXJVHI-ACHIHNKUSA-N 666.874 8.330 30 20 KKED C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](NS(=O)(=O)c1cccc2ccc(C)nc12)c1ccnc2ccc(OC)cc12 2332241253 XYUDBGPIVLTLMQ-IFXHZUOGSA-N 528.678 5.016 30 20 KKED Cn1ccc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)c3cn(C45CC(C4)C5)nn3)cccc2c1=O 2048526649 VFGSKBLZRDRHOI-ZAGPDIDGSA-N 593.135 6.372 30 20 KKED CCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]([C@@H](O)CO)P(=O)(O)O)OC(=O)CCCCCCCCCCCCC 163864880 YAAIVCAHNYXCOT-JGBIIJINSA-N 666.874 7.717 30 20 KKED CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21 306120594 HZPNKOUHLQOKCA-UHFFFAOYSA-O 863.022 5.186 30 20 KKED CCCCCCCCCCCCCn1c(=O)c2ccc3c(=O)n(CCCCCCCCCCCCC)c(=O)c4ccc(c1=O)c2c34 2332240969 KJVXZMYRMNCQSK-UHFFFAOYSA-N 630.914 9.688 30 20 KKED CCCCCCCCCCCOC(=O)CCCCCCCN(CCCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC 2332241029 XAEUKGROZORROP-UHFFFAOYSA-N 752.263 13.839 30 20 KKED CCCCCCCC[C@H](CCCCCC)C(=O)OCCCCCCN(CCO)CCCCCCOC(=O)[C@H](CCCCCC)CCCCCCCC 2332240954 HBLKCTGTEYWIPZ-PIYFIQLCSA-N 738.236 13.162 30 20 KKED CCCCCCCC[C@H](CCCCCC)COc1c2ccsc2c(OC[C@H](CCCCCC)CCCCCCCC)c2ccsc12 163956590 KJTGEGYSGTZBPK-TYHGNQNSSA-N 671.154 15.548 30 20 KKED CCCCCCCCC1(CCCCCCCC)c2cc([Sn](C)(C)C)ccc2-c2ccc([Sn](C)(C)C)cc21 203626250 IZXSFGHJQYILFJ-UHFFFAOYSA-N 716.271 10.545 30 20 KKED CCCCCCCCCCCCCC(=O)OC[C@@H](COc1ccc(OC)cc1)OC(=O)CCCCCCCCCCCCC 2048543699 CRVKXMDBURIECU-PSXMRANNSA-N 618.940 10.931 30 20 KKED CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCN(CCO)CCCCCCCC(=O)OCCCCCCC 2332241134 OBICQCJSBKRQKD-UHFFFAOYSA-N 654.074 11.108 30 20 KKED CCCCCCCCCCCCCCCCOC(=O)CC[C@H](NC(=O)CCC(=O)O)C(=O)OCCCCCCCCCCCCCCCC 161523058 WTBOZUQAGVMYTM-QNGWXLTQSA-N 696.067 11.165 30 20 KKED CC1(C)C(/C=C/C=C/C=C2\N(CCCCCC(=O)ON3CCCC3=O)c3ccccc3C2(C)C)=[N+](CCCCS(=O)(=O)O)c2ccccc21 498035581 GCROFUHHFYAKKQ-UHFFFAOYSA-O 688.911 7.166 30 20 KKED CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCO)CCCCCC(=O)OCCCCCCC 2332240993 OSFKXRRRNPEDMV-UHFFFAOYSA-N 668.101 11.498 30 20 KKED C=CCN(Cc1ccc(Cl)s1)C(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 514382666 UZUZMMKWBVUDLP-UHFFFAOYSA-N 506.999 5.036 30 20 KKED CCCCCCCC[C@@H](CCCCCC)C(=O)OCCCCCCCN(CCCO)CCCCCCCOC(=O)[C@H](CCCCCC)CCCCCCCC 2332241009 RTZKNXBOCNQJHW-NZCKGYRVSA-N 780.317 14.333 30 20 KKED Cc1cc(/C(O)=C(/C(=S)N=C2C=CC(=C(N)O)C=C2)[n+]2ccc(Cc3ccccc3)cc2)c(C)s1 726570078 QWEWENUKXGMUOF-UHFFFAOYSA-O 500.669 5.750 30 20 KKED CC(C)c1c(/C(O)=N/c2ccccc2O)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@H](O)C[C@H](O)CC(=O)O 95618794 CZBPKFICAYVHHM-DQEYMECFSA-N 574.649 6.403 30 20 KKED world Cc1nn(-c2cccc(Cl)c2)c2sc(C(=O)[C@@H](C#N)c3nc(-c4ccc(C#N)cc4)cs3)cc12 518516507 HRWSHIHAZZIRBQ-HXUWFJFHSA-N 500.008 6.534 30 20 KKED CCCCCCCCCC[C@@H](CCCCCCCC)Cc1csc(-c2c(F)c(F)c(-c3cc(C[C@H](CCCCCCCC)CCCCCCCCCC)cs3)c3nsnc23)c1 2297752802 CKBQBGFMHDXWNB-NDOUMJCMSA-N 897.493 20.307 30 20 KKED Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCC[C@@H]3C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2 2332240338 WDPVHZMWFPMLEG-LDLOPFEMSA-N 807.388 8.550 30 20 KKED CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCO)CCCCCCC(=O)OCCCCCCC 2332241030 XQYWJQIXNZUOGK-UHFFFAOYSA-N 682.128 11.889 30 20 KKED CCCCCCCCCCC(CCCCCCCCCC)n1c2cc(Br)ccc2c2ccc(Br)cc21 2171549832 KLUKETVQDPJZML-UHFFFAOYSA-N 619.570 12.922 30 20 KKED O=C(/C(=C(\S)Nc1ccc(SC(F)F)cc1)[n+]1cccc(O)c1)c1ccc(Cl)c(Cl)c1 11113246 POMXXAMNQLRDMX-UHFFFAOYSA-O 500.399 6.352 30 20 KKED COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@H](C)[C@@H](C)C/C=C(\F)B2OC(C)(C)C(C)(C)O2)cc1 2332241093 HWPVDBLWLBVZQI-ACSKIXOISA-N 561.525 5.935 30 20 KKED CC1(C)OC[C@H](CCc2cc(C#CCNC(=O)C(F)(F)F)c(CC[C@@H]3COC(C)(C)O3)cc2Cc2ccccc2)O1 261508206 QKMZTFLTPUSXSF-IZLXSDGUSA-N 573.652 5.476 30 20 KKED CCCCCCCCC1(CCCCCCCC)c2cc(-n3c4ccccc4c4ccccc43)ccc2-c2ccc(-n3c4ccccc4c4ccccc43)cc21 165480674 AIWFEGDZTHWDTG-UHFFFAOYSA-N 721.045 15.649 30 20 KKED CC1(C)[C@H]2CC=C(C[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)P(=O)(O)O)[C@@]1(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2 1904253938 LNEPCWJDHNOHNZ-PNDGYVOYSA-N 654.428 9.685 30 20 KKED CCCc1cc[n+](/C(C(O)=C2C=CC(=NC(=O)C(C)C)C=C2)=C(/S)Nc2ccc3c(c2)CCC3)cc1 920394247 JGOGKWSQIGLGFW-UHFFFAOYSA-O 500.688 6.145 30 20 KKED CN(C)CCCC1(CCCN(C)C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21 1988178560 CRFYMTGTBONNTF-UHFFFAOYSA-N 588.451 5.235 30 20 KKED CCOC(=O)c1[nH]c(C)c(C(=O)/C(=C(/S)Nc2cccc3ccccc23)[n+]2ccc(CC)cc2)c1C 11127979 LENVUBFRVHYFFZ-UHFFFAOYSA-O 500.644 5.862 30 20 KKED CCCCCCCCCOC(=O)CCCCCN(CCCO)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC 2332240945 FDKGDASVCOWKAE-UHFFFAOYSA-N 682.128 11.889 30 20 KKED COc1ccc(C(OC[C@H]2O[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150669329 GGDNKEQZFSTIMJ-GXQDRCEGSA-N 857.949 9.053 30 20 KKED COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(O)nc(/N=C/N(C)C)nc43)[C@@H](OC)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 1857787758 ZGDBCILCTOHNAB-IYAVTDSKSA-N 854.946 7.353 30 20 KKED CCCCCCCC[C@@H](CCCCCC)COC(=O)c1sc2c(Br)sc(Br)c2c1F 1857791250 MXKTZKFPEWBJHM-MRXNPFEDSA-N 584.455 10.121 30 20 KKED Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCC[C@H]3C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2 2332240337 WDPVHZMWFPMLEG-KDXMTYKHSA-N 807.388 8.550 30 20 KKED CCCCCCCC[C@H](CCCCCC)CN1C(=O)C2=C(c3cc(C)cs3)N(C[C@H](CCCCCC)CCCCCCCC)C(=O)C2=C1c1cc(C)cs1 2332240692 BRRYVYUKXZQABR-LQDDJWCHSA-N 777.282 14.908 30 20 KKED Brc1ccc(C#CC(C#Cc2ccc(Br)cc2)(C#Cc2ccc(Br)cc2)C#Cc2ccc(Br)cc2)cc1 150340066 FQPALBAYFVOXLU-UHFFFAOYSA-N 732.107 9.230 30 20 KKED Cc1ccc(SC2=C(/C=N/c3ccccc3C(=O)O)CCc3c2cc(-c2ccccc2)n3-c2ccc(Cl)cc2)cc1 1857777140 MNWCHQGOGKHDKR-SEBMTOOBSA-N 575.133 9.656 30 20 KKED CCCCCCCC[C@H](CCCCCC)C(=O)OCCCCCCCCN(CCCO)CCCCCCCCOC(=O)[C@@H](CCCCCC)CCCCCCCC 2332240925 AIVVOIDSKBHJDX-GTMCEHENSA-N 808.371 15.113 30 20 KKED Cc1c(C)c(S(=O)(=O)NN/C=N/CCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)c2c1OC(C)(C)CC2 1082208727 LXKAOOUNFKSEOK-HKBQPEDESA-N 676.836 5.689 30 20 KKED O=S(=O)(N=P1(NS(=O)(=O)C(F)(F)F)Oc2c(-c3ccc(C(F)(F)F)cc3)cc3ccccc3c2-c2c(c(-c3ccc(C(F)(F)F)cc3)cc3ccccc23)O1)C(F)(F)F 2382215791 AISZHOHXAATNQL-UHFFFAOYSA-N 898.640 12.038 30 20 KKED CCCC[C@H](CC)Cc1ccc(-c2c3cc(B4OC(C)(C)C(C)(C)O4)sc3c(-c3ccc(C[C@@H](CC)CCCC)s3)c3cc(B4OC(C)(C)C(C)(C)O4)sc23)s1 1911925396 KHVLRUAMZCDCTD-KYJUHHDHSA-N 830.906 13.689 30 20 KKED CCCCCCCC[C@H](CCCCCC)C(=O)OCCCCCCCN(CCCCO)CCCCCCCOC(=O)[C@H](CCCCCC)CCCCCCCC 2332240950 FREVKFZVQDKSNH-WPVYDPPMSA-N 794.344 14.723 30 20 KKED N#Cc1ccc(CN2CCCN(C(=O)Nc3ccc(OCc4cccc(C#N)c4)c(Cl)c3)CC2)cc1 524439106 HEUFVUJPQUWNNK-UHFFFAOYSA-N 500.002 5.402 30 20 KKED N#Cc1ccc(-c2ccc(-c3cc4ccccc4cc3-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc2)cc1 2088642670 JWGGPEWSPWUIGK-UHFFFAOYSA-N 612.736 10.899 30 20 KKED CCCCCCCC[C@@H](CCCCCCC)OC(=O)CCCCCCN(CCO)CCCCCCCC(=O)OCCCCCCC 2332241082 GQVPHVUPESYHHE-KXQOOQHDSA-N 654.074 11.108 30 20 KKED