smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCCCCCCCCC[C@@H](CCCCCCCC)COC(=O)CCCCC(=O)OC[C@H](CCCCCCCC)CCCCCCCCCC 150388749 WLFITRMCTPBSQS-NDOUMJCMSA-N 707.222 15.428 30 30 KKEC CCCCCCCCCCOC(=O)CCS[Sn](CCCC)(SCCC(=O)OCCCCCCCCCC)SCCC(=O)OCCCCCCCCCC 198034626 FSVNBJVINJUKOL-UHFFFAOYSA-K 912.051 14.147 30 30 KKEC CCCCCCCCCCCCCCCCCCN(CCO)CCOC(=O)CCCCCCCCCCCCCCCCC 95811607 KHYNLKWLPONHOE-UHFFFAOYSA-N 624.092 12.347 30 30 KKEC CCCCCCCC[C@@H](CCCCCC)C(=O)OCC(C)(C)COC(=O)[C@H](CCCCCC)CCCCCCCC 100297970 GZDPBJOBIHEIJR-KKLWWLSJSA-N 580.979 11.773 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](n3ncc4c(=O)[nH]c(/N=C/N(C)C)nc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150346617 UZEKMTZJNCKRCK-TVYJUGGPSA-N 824.920 7.316 30 30 KKEC CCCCCCCCCCCC[Sn](CCCCCCCCCCCC)(SCC(=O)OCCCCCC(C)C)SCC(=O)OCCCCCC(C)C 195917224 YYUCEVXCMMVFLI-UHFFFAOYSA-L 864.029 15.256 30 30 KKEC CCCCCCCCCCCCCCCCOc1ccc(-c2c(O)c(C)cc(O)c2[C@@H](C)S(=O)(=O)c2ccc(OC)c(/N=N/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c2)cc1 198017764 QCDCGFUCERJMNZ-JVPOSIAWSA-N 839.112 12.352 30 30 KKEC O=C1C(=NNc2ccc(Cl)c([N+](=O)[O-])c2)C(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1 252506797 VELQTEBILFDDQX-UHFFFAOYSA-N 502.943 5.591 30 30 KKEC COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](OC)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150354199 IRRDHRZUOZNWDJ-CCTVYOGASA-N 869.957 7.314 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@H](C)N([C@@H](C)COC(=O)CCCCCCCCCCCCCCCCC)[C@H](C)COC(=O)CCCCCCCCCCCCCCCCC 200272073 NPFNWEONNBSSQY-OYPWNDBPSA-N 990.678 19.868 30 30 KKEC C=C(C)C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC 103824085 GHPRLFYOUPKDQR-UHFFFAOYSA-N 506.900 12.048 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)N(CC)CCN(CC)C(=O)CCCCCCCCCCCCCCCCC 103847373 SBNDFCBFYATLME-UHFFFAOYSA-N 649.146 13.206 30 30 KKEC C=C(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 111875441 ZDXYSIRXXGOEEA-UHFFFAOYSA-N 518.163 6.115 30 30 KKEC CCCCCCCCCCCCCCCCCCNC(=O)NCCCCCCNC(=O)NCCCCCCCCCCCCCCCCCC 150357452 KKHUDTYSZOHVMT-UHFFFAOYSA-N 707.230 13.668 30 30 KKEC CCCCCCCCCCCCCCCCOc1ccc(C(=O)[C@H](C(=O)Nc2cc(OC)ccc2OC)n2cnc3c2c(=O)n(C)c(=O)n3C)cc1 150392088 FJFXGJOXMKWQLB-UUWRZZSWSA-N 717.908 7.374 30 30 KKEC CCCCCCCCCCCCCCCC(=O)OCCN1CC[N+](C)(CCOC(=O)CCCCCCCCCCCCCCC)CC1 100178617 AQYDNCWNWDRXFW-UHFFFAOYSA-N 666.109 10.798 30 30 KKEC CCCCCCCCCCCCCC(=O)OC[C@H](CCCCCCCCCC)CCCCCCCCCCCC 100099376 JIQVJJJDIGZVCM-DIPNUNPCSA-N 565.024 13.689 30 30 KKEC CCCCCCCCCCCCCC[C@@H](C)OC(=O)CCCCC(=O)O[C@H](C)CCCCCCCCCCCCCC 100305403 FRBBYVCAMAHYTI-LQFQNGICSA-N 595.006 12.593 30 30 KKEC CCCCCCCCCCCCCCCCO[C@@H]1CCO[C@@H](CCCCCCCCCCCCCCC)O1 137776264 QBAMRCAAKYOWDU-GPOMZPHUSA-N 538.942 12.055 30 30 KKEC Cc1c(NC(=O)O/N=C(/N)c2ccc(OC(F)(F)F)cc2)sc2nc(-c3ccc(Cl)cc3)nn12 12369844 NGQABKMDDPRKEE-UHFFFAOYSA-N 510.885 5.187 30 30 KKEC CCCCCCCCCCCCCC(=O)C(O)(C(=O)CCCCCCCCCCCCC)[C@@H](O)CO 59862547 WEPMPNRXSPALDE-PMERELPUSA-N 512.816 7.611 30 30 KKEC COC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(C(=S)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)nc12 95742536 PSPJMWJUVBNLOF-UHFFFAOYSA-N 616.531 6.658 30 30 KKEC CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCCCCCCCC 150649874 YMYQEDCYNANIPI-NDUGAFCKSA-N 728.109 8.167 30 30 KKEC COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)[C@](C)(N[C@@H](C)c2ccccc2)C(=O)O)cc1OC 2265340015 MNPIKLFVVJCYEE-ACQOMNHGSA-N 603.760 5.631 30 30 KKEC Cc1c[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(NC(=O)c5cc6ccccc6[nH]5)ccc4[nH]1)C3=CC2=O 17176145 KSEVSZOOMUWSRV-JJCDCTGGSA-N 501.546 5.032 30 30 KKEC biogenic C=CCN(CCC#N)c1cc(NC(C)=O)c(/N=N/c2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC 100051357 WUAQCCUTLFMZFP-OCEACIFDSA-N 546.338 5.554 30 30 KKEC Cn1nc(-c2ccccc2)c(C=NOCc2ccc(Cl)cc2Cl)c1Sc1ccc(Cl)cc1 725274099 FDMRHYOMCPKWCS-UHFFFAOYSA-N 502.854 7.749 30 30 KKEC O=[N+]([O-])c1cc(C(=NOCc2ccc(Cl)cc2Cl)[C@H]2C[C@H]2c2ccc3c(c2)OCO3)ccc1Cl 2265279022 YBAGEQMJQZKMAS-ROUUACIJSA-N 519.768 7.008 30 30 KKEC CCn1c2ccccc2c2cc(N=C3C(Cl)=C(Cl)C(=Nc4ccc5c(c4)c4ccccc4n5CC)C(Cl)=C3Cl)ccc21 150391734 JLANNKKWKSPTRQ-UHFFFAOYSA-N 630.406 11.179 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(/N=C/N(C)C)nc(NC(=O)C(C)C)nc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 150663988 HAWCOYOJCJDMKE-OEXQMBLLSA-N 693.805 5.317 30 30 KKEC CCCCCCCCO[Sn](CCCC)(CCCC)OC(=O)c1ccccc1C(=O)O[Sn](CCCC)(CCCC)OCCCCCCCC 198031055 FHHCAYOHUSYAQK-UHFFFAOYSA-L 888.448 12.839 30 30 KKEC FC(F)(F)c1cnc(NN=C(c2ccc(Cl)cc2)c2ncc(C(F)(F)F)cc2Cl)c(Cl)c1 2265276430 SJDOGEXEJQXTRZ-UHFFFAOYSA-N 513.656 7.339 30 30 KKEC CCOC(=O)[C@@](O)(c1ccc(NC(NC(=O)c2ccc(C)cc2)(C(F)(F)F)C(F)(F)F)c(C)c1)C(F)(F)F 95725703 RPKKROYKJWTCAO-IBGZPJMESA-N 560.413 5.279 30 30 KKEC CCCCCCCCOc1cc(I)c(I)cc1OCCCCCCCC 100136066 UCUDLYNJMQWPPZ-UHFFFAOYSA-N 586.336 8.374 30 30 KKEC CCCCCCCCCCCCCC(=O)O[C@@]12[C@H](O)[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 59729393 CESGKXMBHGUQTB-VONOSFMSSA-N 574.799 5.182 30 30 KKEC C/C1=C\C[C@H](O)/C=C/[C@H](C)[C@H](O)[C@@H](C)/C=C(\C)C(=O)c2c(O)c(C)cc3c2C(=O)C(Cl)=C(NC(=O)/C=C\C=C\C=C/[C@H](C)[C@@H](O)CC1=O)C3=O 255258850 PGLCKEFYXCGUGA-DLCSPTBOSA-N 706.232 5.300 30 30 KKEC CO[C@@H]1C[C@H](O[C@@H]2C(C)=CC[C@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)C(=NO)[C@@H]4OCC(=CC=C[C@@H]2C)[C@@]43O)O[C@@H](C)[C@H]1O 585662549 AFJYYKSVHJGXSN-MSDQLNIVSA-N 769.973 6.070 30 30 KKEC biogenic CCOC(=O)COc1c(Br)cc(/C=N/NC(=S)Nc2cc(Cl)ccc2Cl)cc1Br 3078883 SCAQQTCTBXAPOA-LIMNOBDPSA-N 584.117 5.781 30 30 KKEC CCCCCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCCCCC 100309989 IXDBUVCZCLQKJF-UHFFFAOYSA-N 627.073 12.549 30 30 KKEC CCCCCCCCCCCCCC(=O)NC[C@H](N[C@@H](CNC(=O)CCCCCCCCCCCCC)N1CC1)N1CC1 141723928 DJAOCVYKCTXFCQ-KKLWWLSJSA-N 605.997 7.494 30 30 KKEC O=C[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 143396255 FEFWRXFCWGLFQX-PMERELPUSA-N 569.726 7.818 30 30 KKEC CCN(CC)c1ccc(/C(=C2/C=C/C(=[N+](\CC)CCO)C=C2C)c2ccc(N(CC)CCO)cc2C)cc1 111894601 CCMXMEOTRIBOCY-UHFFFAOYSA-N 516.750 5.444 30 30 KKEC CCN(c1ccc(C(=C2C=CC(=[N+](CC)[C@H](c3ccccc3)S(=O)(=O)O)C=C2)c2ccccc2Cl)cc1)[C@@H](c1ccccc1)S(=O)(=O)O 198029460 CPTBPRWHQACMMK-JXLNJXQWSA-O 704.290 7.741 30 30 KKEC CCCCCCCCCCCCCCCCC(=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 118913264 PPQNZVDOBYGOLY-REJRXVEKSA-N 639.106 13.811 30 30 KKEC CCCCCCCCCCCCCCCC(=O)OCCS[Sn](CCCC)(CCCC)SCCOC(=O)CCCCCCCCCCCCCCC 195915573 WODPTRJNVWRFAD-UHFFFAOYSA-L 864.029 15.544 30 30 KKEC Cc1c(C(=NOC(=O)c2ccc(F)cc2)C(F)(F)F)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1 254435024 WHSMXAMNIHRERT-UHFFFAOYSA-N 562.516 6.258 30 30 KKEC CCCCCCCCCCCCCCCC/C=C/[C@@H]1CC(=O)N(c2ccc(Cl)c(NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)[C@H]3/N=N/c3ccc(O)cc3Cl)c2)C1=O 299803478 SRBRVTTYPYLLBG-AJSYNGFLSA-N 891.168 13.891 30 30 KKEC CCOC(=O)CCCCCO[P@@](=O)(OCCC#N)OC1CCC(c2ccccc2)(c2ccccc2)CC1 953018918 GVQOELYSOIYIGR-QNGWXLTQSA-N 527.598 7.110 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@H]1OC[C@@H](O)[C@@H]1OC(=O)CCCCCCCCCCCCCCCCC 150347202 IJCWFDPJFXGQBN-BYKHTQCBSA-N 963.564 17.897 30 30 KKEC endogenous,in-man CC(C)(C)C(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)C(C)(C)C)ccc1C21OC(=O)c2ccc(C(=O)ON3C(=O)CCC3=O)cc21 150661174 WEULGCXFMIDYQJ-UHFFFAOYSA-N 641.629 5.378 30 30 KKEC CCCCCCCC(=O)O[C@@H](CCCCCCCCCCCCCCCCCCC(=O)O)C(OC(=O)CCCCCCC)(OC(=O)CCCCCCC)C(=O)OC[C@H](O)CO 223614986 SZTFDHYGKRHNFK-QAZBPYKKSA-N 871.247 11.765 30 30 KKEC O=C(ON=Cc1c(-c2ccc(Cl)cc2)nc2sc3c(n12)CCCC3)c1ccc(Cl)c(Cl)c1 2265279244 TYPQLJOWBUKDNH-UHFFFAOYSA-N 504.826 7.093 30 30 KKEC Cc1cc(C)n2nc(CC3=C(O)C[C@](CCc4ccc(C(C)(C)C#N)c(F)c4)(C4CCCC4)OC3=O)nc2n1 101142743 XPRDGKCNHYYXEJ-SSEXGKCCSA-N 531.632 5.545 30 30 KKEC OC[C@@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F 111885121 FYPAMSWJAKTIGA-VKHMYHEASA-N 544.148 5.374 30 30 KKEC C#CCOC(=O)NCCOCCOCCNC(=O)[C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 2265352359 TVOJSUIDMAYTBQ-DSPKSJSVSA-N 668.960 6.514 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)Nc1cccc(C(=O)CC(=O)Nc2cc(S(=O)(=O)O)ccc2OC)c1 100307049 WBRNAYOLDDFLPV-UHFFFAOYSA-N 630.848 8.353 30 30 KKEC CCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC 137049111 PIVKMDKERPTVGC-JHRQRACZSA-N 509.860 8.783 30 30 KKEC CCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)CCCCCCCCCCCCCCC 150351277 BLGKYYVFGMKTEZ-RMRRGQOVSA-N 702.071 7.611 30 30 KKEC O=C(NC(NC(=O)c1ccccc1C(F)(F)F)c1ccccc1C(F)(F)F)c1ccccc1C(F)(F)F 2265385829 YQBHZSISHFGBMU-UHFFFAOYSA-N 534.378 6.602 30 30 KKEC 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)c1ccnc2ccc(OC)cc12 1542033305 OBQCNRNVWBMHOZ-PIAIFMOTSA-N 551.551 6.926 30 30 KKEC CCCCCCCC[Sn](CCCCCCCC)(CCCCCCCC)SCC(=O)OC[C@H](CC)CCCC 195769429 LFQRPJAWBWYVRT-RASHCQHBSA-M 661.710 12.506 30 30 KKEC C=C(C)[C@H](CC=C(C)C)Cc1c(O)c(CC=C(C)C)c(O)c2c1O[C@H](c1ccc(O)cc1O)[C@@H](O)C2=O 111956906 AMIPWEKLJVRITL-XRRXVPKJSA-N 508.611 5.786 30 30 KKEC biogenic CCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(C(=O)O)c(C(=O)O)c1 263584024 ICFNYWMUQANZCR-UHFFFAOYSA-N 518.735 9.062 30 30 KKEC CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@H]([C@H](O)CCCC[C@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1 44386311 XNODZYPOIPVPRF-SWXNGZDQSA-N 596.890 7.061 30 30 KKEC endogenous,in-man C=C(C)C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC 103824082 PPSTTZGMGSDVKO-UHFFFAOYSA-N 520.927 12.439 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)OCCOCCOCCOCCOCCOCCO 141638275 UTYUTZPQBPCWIP-KTKRTIGZSA-N 546.786 5.642 30 30 KKEC CCCCCCCCCCCCCCCCCCN1/C(=C/C=C/c2sc3ccccc3[n+]2CCCCCCCCCCCCCCCCCC)Sc2ccccc21 150472169 KGKBCKGRFNRCQH-UHFFFAOYSA-N 814.411 18.179 30 30 KKEC CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@@]12C(=CCC[C@H]1C(C)(C)O[C@@]2(C/C=C(\C)C(=O)O)C(=O)O)C3=O 3978481 VDSCKSOYNLTQSY-ITQDHCEDSA-N 646.777 7.515 30 30 KKEC in-vitro CS/C(=N\S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1)N1CCC(C)CC1 1044618 OBZQOXWJMLXRQS-MEFGMAGPSA-N 528.647 5.759 30 30 KKEC COc1ccc(C(OC[C@@H]2C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@H](n3cc(C)c(=O)[nH]c3=O)O2)(c2ccccc2)c2ccc(OC)cc2)cc1 97974343 GYSQEEMWSGWZLC-UCJHVJIYSA-N 744.826 6.820 30 30 KKEC CCCCCOC(=O)/N=C(/N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 204989903 FUBVLRONLFSMCB-UHFFFAOYSA-N 613.719 5.213 30 30 KKEC CCCCCCCCCC(=O)N[C@H](CCC(=O)N(CCNC(=O)c1nc(-c2ccccc2)oc1-c1ccccc1)Cc1ccccc1)C(=O)O 67914964 WEKFGLUSHCQPGG-MGBGTMOVSA-N 680.846 7.258 30 30 KKEC CCCCCCCCCCCCCCCC(=O)Nc1ccc(C2=NN(c3cccc(S(=O)(=O)O)c3)C(=O)[C@@H]2CCC#N)cc1 103821540 ADSVMOOPQPIGEI-WJOKGBTCSA-N 622.832 8.024 30 30 KKEC CCCCCCCC[Sn](CCCCCCCC)(SCC(=O)OC[C@@H](CC)CCCC)SCC(=O)OC[C@H](CC)CCCC 195914124 VXGIVDFKZKMKQO-MZNGYMGESA-L 751.813 12.135 30 30 KKEC endogenous,in-man CCCCCCCC[C@@H]1O[C@H]1CCCCCCCC(=O)O[C@@H](C)COC(=O)CCCCCCC[C@H]1O[C@H]1CCCCCCCC 238808962 GQIQPZPZQNIQGQ-RLMIVUACSA-N 636.999 10.959 30 30 KKEC CCCCCCCCCCOC(=O)CCS[Sn](CCCCCCCC)(CCCCCCCC)SCCC(=O)OCCCCCCCCCC 198022852 HJGSUQJMSAOJKO-UHFFFAOYSA-L 835.975 14.764 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](C[S@](=O)[C@H](C)CCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC 223732406 GAQOHOMOCAKXDE-HUWRJKDOSA-N 849.445 16.965 30 30 KKEC C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(O)(C(F)(F)F)C(F)(F)F)C[C@H](O)C[C@@H]1O 245190603 XPYGGHVSFMUHLH-MNSUWKHMSA-N 524.586 6.790 30 30 KKEC O=C([C@](F)(O[C@]1(F)O[C@](F)(C(F)(F)F)C(F)(F)O[C@@]1(F)C(F)(F)F)C(F)(F)F)[C@](F)(O[C@]1(F)O[C@](F)(C(F)(F)F)C(F)(F)O[C@]1(F)C(F)(F)F)C(F)(F)F 256113883 CBUWIAZYOKAVDV-IJDNTXTNSA-N 886.120 8.483 30 30 KKEC CCCCCCCCCCCCCCCCOC(=O)C[C@](C(=O)O)(C1CC(C)(C)NC(C)(C)C1)[C@](C(=O)O)(C1CC(C)(C)NC(C)(C)C1)[C@H](C(=O)O)C1CC(C)(C)NC(C)(C)C1 198022141 IMLCCJRGKLFWKO-YLGYFPPSSA-N 876.318 10.914 30 30 KKEC CCCCCCCCCCCC[C@H](C)c1c(O)ccc(O)c1[C@H](C)CCCCCCCCCCCC 111882250 DYMGYNNPBKCPPZ-RNPORBBMSA-N 502.868 11.927 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)N[C@@H]1[C@@H](NC(=O)CCCCCCCCCCCCCCCCC)N(CCO)C(=O)N1CCO 238790398 UFEYYFQDZIFEEY-COCZKOEFSA-N 737.168 10.116 30 30 KKEC COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(=NC(=O)c4ccccc4)nc3O)[C@@H](OC)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 504780703 JFFSFQRVIPPCBC-XAUKTNMPSA-N 863.949 7.929 30 30 KKEC CCCCCCCCCCCC(CCCCCCCC)(CCCCCCCC)OC(=O)CCCCCCCCCCC(=O)O 114405975 DJWZRYLUWFWSOA-UHFFFAOYSA-N 623.060 13.676 30 30 KKEC CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCc1ccc2ccc3cccc4ccc1c2c34 150348042 YUSSRHTYLXAJFX-VQJSHJPSSA-O 795.031 11.463 30 30 KKEC FC1(F)C(F)(F)C(F)(F)[C@]2(F)C(F)(F)[C@](F)(C(F)(F)F)C(F)(F)C(F)(F)[C@]2(F)C1(F)F 242464090 DVPQLHWKBCBNDB-GJBJXMDJSA-N 512.081 6.148 30 30 KKEC CCCCCCCC[C@@H](O)[C@H](O)CCCCCCCCCCCCCCCc1cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c1 85545590 GPSLWQJTXBWLTK-FIRIVFDPSA-N 652.913 7.526 30 30 KKEC CCCCCCCCCCCCCCCCC(=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 520870342 PPQNZVDOBYGOLY-ZKZMCMBLSA-N 639.106 13.811 30 30 KKEC NC(=O)c1sc(-c2ccc(F)cc2)cc1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 2153583 BQRXHBPGXMGGKY-UHFFFAOYSA-N 512.428 5.492 30 30 KKEC CCCCCCCCCCCCCOP(Oc1ccc(CCCCCCCCC)cc1)Oc1ccc(CCCCCCCCC)cc1 111896521 YVLPWWITIWFSKQ-UHFFFAOYSA-N 669.028 15.285 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC 150550723 WOMIGYWYSKWGFG-IUPFWZBJSA-N 929.506 17.707 30 30 KKEC CC1(C)C=C(c2ccccc2)C=CC1(/N=C/c1c(O)ccc2ccccc12)/N=C/c1c(O)ccc2ccccc12 2265362273 KJLPYNXYCHSSNA-DNJOOXRZSA-N 522.648 8.318 30 30 KKEC C=CCSc1nnc(-c2oc3nc(-c4ccccc4)cc(-c4ccco4)c3c2N)n1Cc1ccccc1 8636932 MCIHFCKRILEZQU-UHFFFAOYSA-N 505.603 6.922 30 30 KKEC COc1cc(C(=O)Oc2c(Cl)cc(Cl)cc2/C=N\c2cc(C)c(C)cc2C)cc(OC)c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c1cc(Br)cc(/C=N/c2ccc(Sc3ccccc3)nc2Sc2ccccc2)c1O 95704632 OTYLONZRHSYDDJ-JVWAILMASA-N 523.477 7.611 30 30 KKEC CCc1ccccc1/N=C1\S/C(=C\c2ccc(OCC(=O)O)c(OC)c2)C(=O)N1c1ccccc1CC 8430406 DZYMAABFFBOFLC-QNQJOHRQSA-N 516.619 6.092 30 30 KKEC COC1=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C/[C@H](C)[C@H](O)C(C)C)OC1=O 1083816861 ZKOTUWJMGBWBEO-KXRBHEKJSA-N 604.825 5.341 30 30 KKEC COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5C(=O)O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 34194807 DXDSZUXZQIKMRQ-GMZGOHOASA-N 510.627 5.762 30 30 KKEC biogenic CC1(C)[C@H](C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)CC[C@@]1(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 150362071 VPEPXOMYWDUPOA-RTHLEPHNSA-N 828.372 9.399 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCCCCc1cc(C)cc(-n2nc3ccccc3n2)c1O 59338641 KEGYWMCBTWLUME-UHFFFAOYSA-N 561.899 11.579 30 30 KKEC CCCCCCCCCCCCCCCCCCOC(=O)C[C@H](C)SCCCCCCCCCCCCC 111872468 TWFQLSGAOLZHLJ-UMSFTDKQSA-N 555.010 12.614 30 30 KKEC O=S(=O)(O)c1ccc(O[C@](F)(/C(=C(\C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)cc1 111902992 QJDKWYOZAMRUAX-QROSGCPLSA-N 554.227 6.159 30 30 KKEC CCCCCCCCCCC[C@@H](O)CNCCN(C)CCN(C[C@H](O)CCCCCCCCCCC)C[C@H](O)CCCCCCCCCCC 150338918 PJUYROACXJIHTE-FAQPUFNASA-N 712.246 10.655 30 30 KKEC O=C1C(Br)=C[C@H]2C(=C1Br)Oc1c(cc(Br)c(O)c1Br)[C@@]21OC(=O)c2ccccc21 150346301 QNBVLRSDRBOZKN-LXGOIASLSA-N 647.895 5.808 30 30 KKEC CCCCCCCCCCCCC/C=C/C(=O)OCCCCCCCCCCCCCCCCCC 103823653 RPFFETLYGXKAFP-NHQGMKOOSA-N 506.900 12.048 30 30 KKEC CCCCCCCC[C@H](CCCCCC)COC(=O)/C=C\C(=O)OC[C@@H](CCCCCC)CCCCCCCC 111896879 WVWNMPSIIYQZIT-CMKUIJKTSA-N 564.936 11.303 30 30 KKEC CCOc1ccc(Nc2ccc(C(/C(=N/[C@H]3Cc4ccc3cc4C)c3cccc(S(=O)(=O)O)c3)/C(=N/[C@H]3Cc4ccc3cc4C)c3cccc(S(=O)(=O)O)c3)cc2)cc1 238790890 HVMPKYFKXDEEDJ-ZTKCFFGOSA-N 826.009 9.596 30 30 KKEC CC(C)C1=C2[C@H]3CC[C@H]4[C@@H](CC[C@H]5C(C)(C)[C@@H](OC(=O)CC(C)(C)C(=O)O)CC[C@]45C)[C@]3(C)CC[C@@H]2[C@@H]([C@@H](O)CN(CCN(C)C)Cc2ccc(Cl)cc2)C1=O 575319703 MPKOSLDTYNOWSR-KWNYSNEFSA-N 795.546 8.924 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCCC 585138974 ZDGHOWQVWTUTJV-UHFFFAOYSA-N 621.200 15.536 30 30 KKEC CCCCCCCCCCCCCCCC[C@H](OC(=O)c1c2ccccc2cc2ccccc12)C(=O)O 95696928 DSTUBCZZXMAOGS-PMERELPUSA-N 504.711 9.474 30 30 KKEC CCCCCCCCCCc1cccc(C(=O)OCCCCCCCC)c1C(=O)OCCCCCCCC 111467764 JUIOJMYTXCXFAG-UHFFFAOYSA-N 530.834 10.404 30 30 KKEC COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(=O)[nH]c3=O)[C@H](F)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150353898 HQHQPAYRJJMYQX-JCJCRONOSA-N 748.789 6.459 30 30 KKEC COC1=C/C(C)=C/[C@@H](C)[C@@H](O)[C@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C/[C@H](C)[C@H](O)C(C)C)OC1=O 1083816862 ZKOTUWJMGBWBEO-NEWUTBNBSA-N 604.825 5.341 30 30 KKEC O=C(/N=C1/C(=S)N(c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccc(OC(F)(F)F)cc1)Nc1ccc(OC(F)(F)F)cc1 95707615 BEKWQUHNMSJNNW-FZKWRIDDSA-N 637.345 8.195 30 30 KKEC CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccc(N(CC)Cc3cccc(S(=O)(=O)O)c3)cc2)c(C)c1 150600427 MQOUTHOOTZTGLN-UHFFFAOYSA-O 754.995 7.963 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCNC(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC 221104362 XOZPQCITWPVSEK-VQJSHJPSSA-N 835.158 11.783 30 30 KKEC FC(F)(F)c1ccc(/N=C/C=C(/Nc2ccc(C(F)(F)F)cc2)c2ccc(Br)cc2)cc1 16400134 SYNMRWNNTMNUCR-VBHBRTPISA-N 513.279 8.342 30 30 KKEC C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)NC[C@H](C)C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 72110508 JHXQBQRGJBYTRL-ROQRQDIPSA-N 683.031 8.299 30 30 KKEC CCCCCCCCCCCCCCCCCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12 108394683 GIYVPMYXSYDETD-UHFFFAOYSA-N 502.809 8.446 30 30 KKEC CCCCCCCCc1ccc(O)c(CN([C@@H](c2cc(CCCCCCCC)ccc2O)N2CC2)[C@H](c2cc(CCCCCCCC)ccc2O)N2CC2)c1 223610142 ZLICLMRFYQQYIL-SPISDFNZSA-N 754.157 12.343 30 30 KKEC CNc1nc2c(ncn2[C@H]2C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)c(=O)[nH]1 97974336 VTJVYRYTDJTIAW-MICLYWDSSA-N 783.867 7.136 30 30 KKEC CCCCCCCCC[C@H](CCC)OC(=O)[C@H](C1CC(C)(C)NC(C)(C)C1)[C@](C(=O)O)(C1CC(C)(C)NC(C)(C)C1)[C@](CC(=O)O)(C(=O)O)C1CC(C)(C)NC(C)(C)C1 198022719 GAHIGLYNXRPURS-XTYMALDHSA-N 834.237 9.742 30 30 KKEC CCCCCCCCCCCCOC(=O)[C@H](OCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)Oc1ccc2nc3ccc(=O)cc-3oc2c1 263584443 SYDJQKBLVQANRY-WQLDJJBGSA-N 771.989 7.412 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCC(O)(CCCCCCOC(=O)CCCCCCC/C=C\CCCCCCCC)CCCCN(CCC)CCC 2048464855 ZFFZMGJMZGAGMF-SXAUZNKPSA-N 916.555 18.072 30 30 KKEC COc1cc([C@@H](C#N)N(Cc2ccccc2)C(=O)c2sc3ccccc3c2Cl)cc(OC)c1OC 1026619 IUQCRPMOGXDXRR-HXUWFJFHSA-N 507.011 6.488 30 30 KKEC CCCCCCCC[C@@H](CCCCCC)COC(=O)/C=C\C(=O)OC[C@H](CCCCCC)CCCCCCCC 111896881 WVWNMPSIIYQZIT-GLOKJMFXSA-N 564.936 11.303 30 30 KKEC CCCCCCCCCCCCCCCC(=O)NCCNCCNC(=O)CCCCCCCCCCCCCCC 111901405 XRZBZKOCTDSGGS-UHFFFAOYSA-N 579.999 9.771 30 30 KKEC CCCCCCCCCCCCCCCC(=O)NC[C@@H](N[C@H](CNC(=O)CCCCCCCCCCCCCCC)N1CC1)N1CC1 137222076 XZGJNRRKUALFFZ-UWXQCODUSA-N 662.105 9.054 30 30 KKEC CCCCCCCCCCCC[C@@H](C)c1c(O)ccc(O)c1[C@H](C)CCCCCCCCCCCC 111882258 DYMGYNNPBKCPPZ-LOYHVIPDSA-N 502.868 11.927 30 30 KKEC Fc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc2C=C4)C=C3)c(F)c1F 150383745 GBAPBSUXEFFUAD-UHFFFAOYSA-N 974.552 14.106 30 30 KKEC COc1nc(-c2ccc(OCc3ccccc3)cc2OCc2ccc(F)cc2)cc(-c2ccc(C)cc2)c1C#N 8618049 VDVVEGHWYDRWSH-UHFFFAOYSA-N 530.599 7.901 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)OCCOC(=O)CCCCCCC/C=C\CCCCCCCC 85534104 NKSOSPOXQKNIKJ-CLFAGFIQSA-N 590.974 12.148 30 30 KKEC endogenous,in-man CCCCCCCCCCOC(=O)CS[Sn](CCCC)(CCCC)SCC(=O)OCCCCCCCCCC 198017895 ZMHYXZXTHCGPAQ-UHFFFAOYSA-L 695.705 10.863 30 30 KKEC C[C@@H]([C@@H](O)c1ccc(F)cc1)C(OC(=O)Nc1ccc(Cl)c(Cl)c1)(C(F)(F)F)C(F)(F)F 31283438 DYNXBYHYGGWRKH-BJOHPYRUSA-N 508.217 6.914 30 30 KKEC CCCCCCCCCCCCc1ccc(NC(=O)NC2=NN(c3c(Cl)cc(Cl)cc3OC)C(=O)C2)cc1 100304038 QKNRRHFGTUTFFW-UHFFFAOYSA-N 561.554 8.337 30 30 KKEC CCCCCCCCCCC[C@H](O)CN(CCN(C)CCN(C[C@H](O)CCCCCCCCCCC)C[C@H](O)CCCCCCCCCCC)C[C@@H](O)CCCCCCCCCCC 150672567 NSNDCWPYKQEFCG-NKJZIRGWSA-N 910.596 14.649 30 30 KKEC CCOC(=O)C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 95742692 UVIYMGWNTVPLEX-UHFFFAOYSA-N 528.289 6.561 30 30 KKEC FC(F)(F)c1cc(NC(=S)N2CCC(CCCC3CCN(C(=S)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)CC2)cc(C(F)(F)F)c1 95719296 KHEIMSSBCFXXPX-UHFFFAOYSA-N 752.735 10.450 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC 198025194 VEPAYTBMKDMGDG-CRKOEVGVSA-N 811.327 14.455 30 30 KKEC C=C1[C@@H]([C@@H](O)C[C@H](C)[C@H]2O[C@@]3(CCCCO3)CC[C@H]2C)O[C@@H]2CC[C@]3(CC[C@H](/C=C/[C@@H](C)[C@H]4CC(C)=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)OCc6c7ccccc7cc7ccccc67)CC[C@H]5O)O4)O3)O[C@H]2[C@@H]1O 299803250 CYUMRMFBSVYOTM-ZJQWIMDUSA-N 995.260 9.179 30 30 KKEC FC(F)(F)c1ccc(CSC(=Nc2ccc(C(F)(F)F)cc2)O[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1 885767251 LNIPCBRVKJJXQX-ZTQXLAMASA-N 901.966 12.360 30 30 KKEC CCCCCCCCC=CCCCCCCCCOC(=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 2265272090 XMPIMLRYNVGZIA-JVNOGAHCSA-N 681.143 14.587 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)COC(=O)CCCCCCCCCC[C@H](O)CCCCCC 111900418 VIALDFXTEOLLGO-OCQXTOTRSA-N 681.184 14.115 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](C[S@](=O)[C@@H](C)CCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC 223732460 GAQOHOMOCAKXDE-YMYYVWEPSA-N 849.445 16.965 30 30 KKEC CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@H]([C@H](O)CCCC[C@H](O)CCCCC[C@@H](O)CC2=C[C@@H](C)OC2=O)O1 256113283 XNODZYPOIPVPRF-DYNFTGLGSA-N 596.890 7.061 30 30 KKEC endogenous,in-man C=CCCCCCCCCC(=O)O[C@H]1CO[C@H]([C@@H](CO)OC(=O)CCCCCCCCC=C)[C@@H]1OC(=O)CCCCCCCCC=C 198033446 WQLFZTYACWPFGS-UDKDVIIMSA-N 662.949 9.033 30 30 KKEC CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 56898803 WAVWONFNDBPAGA-UHFFFAOYSA-N 558.232 7.634 30 30 KKEC in-man CCCCCCCCCCCCCCCCCOCCOCCOCCOCCOP(=O)(O)O 111416236 MPESRJWPJGWNME-UHFFFAOYSA-N 512.665 6.034 30 30 KKEC CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)[C@H](O)CCCCCCCCCCCCCC 59227948 NQXMVCBJWMTLGK-WIHCDAFUSA-N 555.929 8.758 30 30 KKEC in-vitro CCCCCCCCCCCCCCCC(=O)OC[C@@H](CCCCCCCCCCCC)CCCCCCCCCCCCCC 111904577 PKRQEAGAYQRYOD-QLKFWGTOSA-N 649.186 16.029 30 30 KKEC CCCCCCCC(=O)O[C@H](CCCCCCCCCCCCCCCCCCC(=O)O)C(OC(=O)CCCCCCC)(OC(=O)CCCCCCC)C(=O)OC[C@@H](O)CO 223615163 SZTFDHYGKRHNFK-WZYYJWNZSA-N 871.247 11.765 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@H](CO)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC 257623326 XNLFLZXNXQVPII-NCZZEDDZSA-N 712.198 11.630 30 30 KKEC endogenous,in-man O=C1C(=Cc2cccc(Oc3cccc(C(F)(F)F)c3)c2)S[C@@H]2c3ccccc3C(=O)N2Cc2sccc21 2265279802 YIWWXCMDPMHLPE-MUUNZHRXSA-N 549.595 8.184 30 30 KKEC O=c1c2sc3nnc(-c4ccccc4)c(-c4ccccc4)c3c2ncn1/N=C/c1ccc(OCc2ccccc2)cc1 95725762 AHVMMFGJNSPOOP-ZSNJKBEMSA-N 565.658 7.196 30 30 KKEC CCCCCCCCCCCCCCCC[C@H](C)c1cc(C)cc([C@@H](C)CCCCCCCCCCCCCCCC)c1O 95719419 GXUYCJJDHBJKHA-ZAQUEYBZSA-N 613.112 15.650 30 30 KKEC CCCCCCCCCCCCOC(=O)c1cc(NC(=O)CC(=O)C(C)(C)C)c(Cl)c(NC(=O)CC(=O)C(C)(C)C)c1 103841823 YXVUOBYQSNUQSZ-UHFFFAOYSA-N 607.232 8.305 30 30 KKEC CCO[C@@H]1C[C@@H](c2ccc(C)cc2)C(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)=C(c2ccccc2)O1 223754983 LKPOLDNGZASYBY-ROUUACIJSA-N 592.932 7.340 30 30 KKEC CC(C)CCCCCCOC[C@H](O)COc1ccc(/C=N/N=C/c2ccc(OC[C@@H](O)COCCCCCCC(C)C)cc2)cc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in-vitro CCCCCCCCCc1ccccc1OP(=O)(Oc1ccccc1)Oc1ccccc1CCCCCCCCC 111882145 FTSMGZRCWLCYHC-UHFFFAOYSA-N 578.774 11.918 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)nccc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150346790 KANZRWOEDDAVIO-IHHNYUCOSA-N 856.961 9.658 30 30 KKEC Cc1cc(CS/C(N)=N\c2ccccc2Cl)c(C)cc1CS/C(N)=N\c1ccccc1Cl 8648196 SXTJIEDNNTWXMP-UHFFFAOYSA-N 503.524 7.369 30 30 KKEC CCCCCCCC[C@H](CCCCCC)C(=O)NCCNC(=O)[C@H](CCCCCC)CCCCCCCC 103832118 RMORRUPNCCULDO-MEKGRNQZSA-N 536.930 9.893 30 30 KKEC O=C(OCc1ccccc1)c1cnc(NNS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1C(F)(F)F 2157473 QCRQICSNMKDJPO-UHFFFAOYSA-N 588.408 5.195 30 30 KKEC O=S(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 627276272 XZEQUTYYGYWOPV-UHFFFAOYSA-N 574.224 6.315 30 30 KKEC N#Cc1c(C=Cc2cccc(Br)c2)nc2c(c1-c1ccc3c(c1)OCO3)C(=O)c1ccccc1-2 2265279444 FBXYPVFAYBHJNW-UHFFFAOYSA-N 507.343 6.493 30 30 KKEC CCCCCCCCCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCCCCCCCC 100121767 NUOFABKIKBXCRE-UHFFFAOYSA-N 580.979 12.206 30 30 KKEC CCCCCCCCCCCCCCCCO[C@H]1CCO[C@H](CCCCCCCCCCCCCCC)O1 137776178 QBAMRCAAKYOWDU-OIDHKYIRSA-N 538.942 12.055 30 30 KKEC CC(C)(c1ccccc1)c1ccc2c(c1)C(=[N+]1CCCCC1)C=C(O)/C2=C1\C(=O)C(c2c(O)cc(N3CCCCC3)c3cc(C(C)(C)c4ccccc4)ccc23)=C1O 245171690 XQFGPEOVCWPOSE-UHFFFAOYSA-O 770.006 10.934 30 30 KKEC C=CC[N+]1([C@@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(C)=O)[C@@H](N6CCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2OC(C)=O)CCCC1 2265385480 ZBERWBSQQIKWNH-KLHUHYQJSA-N 555.824 5.742 30 30 KKEC CCCCCCCCCCCCCCOc1ccccc1C(=O)[C@H](Sc1nnnn1-c1ccccc1)n1cncn1 137669632 FSPJZDBJIZQXGQ-PMERELPUSA-N 575.783 7.508 30 30 KKEC CCCCCCCCCCCCCCSCCC(=O)Oc1cc(C)c(Sc2cc(C(C)(C)C)c(OC(=O)CCSCCCCCCCCCCCCCC)cc2C)cc1C(C)(C)C 150553998 NYKTUMJYBAPMSS-UHFFFAOYSA-N 927.565 18.509 30 30 KKEC CC#Cc1cn([C@H]2C[C@H](O)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)c(=O)nc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c6[nH]c(Cl)cc6Cl)[C@@H](C)O5)[C@@H](C)CC[C@H]42)C/C=C\C/C(C)=C\[C@@]3(C)C=C1C(=O)O 2265384812 OKYWSSBYCHUWKT-QVMHWDJXSA-N 855.853 7.966 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)NCCCCCCNC(=O)CCCCCCCCCCCCCCCCC 111392255 SLZWSYPJQQIDJB-UHFFFAOYSA-N 649.146 13.302 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CCCCCC)CCCCCCCCCCC(=O)OC[C@@H](CCCCCCCC)CCCCCCCCCC 150345564 XMFXBMLFOSSELI-PJYGOTMFSA-N 847.492 19.472 30 30 KKEC C[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(C)O)C/C1=N\N=C1/C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]3CC[C@@]4(C)O)[C@@]2(C)C[C@@H]1C 2265384819 POPWFGNRCCUJGU-LIOCDBHNSA-N 633.018 9.863 30 30 KKEC FC(F)(F)c1cc(N2c3c(cc(C(F)(F)F)cc3C(F)(F)F)N=C(c3ccccc3)[C@H]2c2ccccc2)cc(C(F)(F)F)c1 95719287 BOXFZLYPSMTSBF-RUZDIDTESA-N 632.448 10.776 30 30 KKEC FC(F)(F)c1cc(N2c3c(cc(C(F)(F)F)cc3C(F)(F)F)N=C(c3ccccc3)[C@@H]2c2ccccc2)cc(C(F)(F)F)c1 95719288 BOXFZLYPSMTSBF-VWLOTQADSA-N 632.448 10.776 30 30 KKEC CCCCCCCCCCCCCCCCCC[C@H]1CC(=O)N(CCC[N+](C)(C)Cc2ccccc2)C1=O 111901210 UPWWRVPSUASVEE-YTTGMZPUSA-N 527.858 8.680 30 30 KKEC CCOC(=O)CCc1cc(/N=C/c2cc(Br)ccc2O)c(O)c(/N=C/c2cc(Br)ccc2O)c1 2160732 ZGGLALWTOCSQNP-JOFLXYQRSA-N 590.268 6.325 30 30 KKEC COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(O)nc3=O)[C@@H](OC)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 504462492 UVUOJOLPNDCIHL-QIPDHLQCSA-N 760.825 6.548 30 30 KKEC CCCCCCCCc1ccc(N(c2ccc(CCCCCCCC)cc2)[C@@]2(c3ccc(N(C)C)cc3)OC(=O)c3ccccc32)cc1 100299592 VHAKYQXQOXNMCV-SJARJILFSA-N 644.944 11.768 30 30 KKEC CC1(C)CC[C@]2(C(=O)NC(F)(F)F)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C[C@H](C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 575440550 QBDQFEVLGSJYJV-SKGQJPPFSA-N 560.701 6.922 30 30 KKEC O=S(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 627276235 MMOIJAJKZRNSFG-UHFFFAOYSA-N 710.218 7.482 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)C[C@@H]2O[P@@](=O)(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150345717 GURHUSQCGCDAMW-UBAPXXNWSA-N 863.949 8.660 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@H](C)N([C@@H](C)COC(=O)CCCCCCCCCCCCCCCCC)[C@@H](C)COC(=O)CCCCCCCCCCCCCCCCC 200272109 NPFNWEONNBSSQY-RATTXREYSA-N 990.678 19.868 30 30 KKEC C=C[C@](C)(CC/C=C(\C)CCC=C(C)C)c1cc(O)c(O)c(Oc2cc([C@@](C)(C=C)CC/C=C(\C)CCC=C(C)C)ccc2O)c1 5839900 SRYUFQNDYPIUQF-NYBKXDKASA-N 626.922 12.429 30 30 KKEC C=CCCCCCCCCC(=O)OCCC1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1 100112166 MFSGYRRYJFCADI-UHFFFAOYSA-N 641.944 7.882 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](C)[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[N+](C)(C)C 113582466 KTUKKZCIBCYJAB-OPTUQGQYSA-N 663.105 12.569 30 30 KKEC CCCCCCCCCCCCCCCCCCOC(=O)[C@@H](CCCCCC)CCCCCCCC 103823193 SHINCAFTGSFLIN-XIFFEERXSA-N 508.916 12.128 30 30 KKEC CCCCCCCCCCP(CCCP(CCCCCCCCCC)[C@]1(C(C)C)C=CC=CC1(C)C)c1ccccc1 142050039 JKYLQPDWEMJELW-GIIUASLKSA-N 612.948 13.494 30 30 KKEC CC(C)CO[C@H]1C[C@@H](c2ccco2)C(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)=C(c2ccccc2)O1 211812380 KBXGERSGQJGWCO-DOTOQJQBSA-N 596.920 7.261 30 30 KKEC CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85558380 FPEVDFOXMCHLKL-KFDYCXSYSA-O 833.165 12.797 30 30 KKEC endogenous,in-man CCCCCCCCCCCCCCCCCC(=O)OCC1(CC)COC2(C[C@](C)(CC)N(OC(C)=O)[C@](C)(CC)[C@@H]2C)OC1 256071973 GGZAHARVCVECSS-DZYOAPOYSA-N 637.987 10.088 30 30 KKEC O=[N+]([O-])c1ccc(-n2ncc(-c3nc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)no3)c2C(F)(F)F)cc1 2142743 YTIIORSJORMUMH-UHFFFAOYSA-N 537.298 6.554 30 30 KKEC COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1NC(=O)O/N=C(\N)c1c(Cl)cccc1Cl 95722972 SDMQUZJLWKNGFB-UHFFFAOYSA-N 518.140 5.611 30 30 KKEC CCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCCCCCCCCCCCCC 111896111 YQHRLGWKUFGMKU-UHFFFAOYSA-N 584.967 10.762 30 30 KKEC O=C1C=C(c2ccccc2)C2=C(c3ccc(Br)cc3)C=C(c3ccccc3)O[C@]12c1ccccc1 2146290 UDQBVLJHTPURTO-JGCGQSQUSA-N 517.422 7.836 30 30 KKEC CCCCCCCCCCCCCCCC[C@@H](O)COP(=O)(O)OC[C@H](O)CCCCCCCCCCCCCCCC 60257736 MWYSDMPRHDTUPB-LQFQNGICSA-N 634.964 11.585 30 30 KKEC CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1/N=N/c1ccc(N(CCC)CCC)cc1 101146342 YXEYOKDHPZUPRA-YMZYAJTMSA-N 577.898 12.147 30 30 KKEC CCCCCCCCCCCCCCCCCCP(CCCCCCCCCCCCCCCCCC)C1CCCCC1 103833039 DFFVSDBMOHTCCY-UHFFFAOYSA-N 621.116 16.324 30 30 KKEC CCCCCCCCc1ccc(O)c(CN([C@H](c2cc(CCCCCCCC)ccc2O)N2CC2)[C@H](c2cc(CCCCCCCC)ccc2O)N2CC2)c1 223610202 ZLICLMRFYQQYIL-YYACYCFASA-N 754.157 12.343 30 30 KKEC O=C(OCc1ccccc1)c1cnc(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1C(F)(F)F 2142925 OBFTXPXAKKLWQD-UHFFFAOYSA-N 526.380 7.041 30 30 KKEC CCCCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCCCCCCCCC 60147663 GYFBKUFUJKHFLZ-UHFFFAOYSA-N 651.114 14.156 30 30 KKEC CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCCCCCCCC 150649869 YMYQEDCYNANIPI-YGBLTWJESA-N 728.109 8.167 30 30 KKEC CCCCCCCCOC(=O)CCS[Sn](CCCC)(CCCC)SCCC(=O)O[Sn](CCCC)(CCCC)OCCCCCCCC 196002330 UWIFBTKOEZYCIV-UHFFFAOYSA-K 916.593 13.142 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC 263589718 PZGGVRFULLAFKR-HOXFNDBISA-N 892.266 6.216 30 30 KKEC CCn1cc(-c2nc3cc(Br)c(C(=O)N4CCO[C@H](c5ccc(F)cc5)[C@H]4CO)cc3n2C)c2ccc(C#N)cc21 1857797436 YWMAQKQMUXYMAZ-FQLXRVMXSA-N 616.491 5.563 30 30 KKEC CN(C)CCCN(S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 95742565 BNXGSLAZRWDYEF-UHFFFAOYSA-N 654.495 6.093 30 30 KKEC CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C(N)=NC(=O)OCC(CC)CC)cc1)n2C)c1ccccn1 885163346 FLKVNYQKJOGRLQ-UHFFFAOYSA-N 627.746 5.459 30 30 KKEC CCCCCCCCC(=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 118939207 AWDSCRBRERQCNU-DXPBGWFQSA-N 532.693 5.197 30 30 KKEC C[N+](C)(C)C[C@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F 111892922 MGOWOXJUPIMVLG-ZCFIWIBFSA-N 586.253 6.088 30 30 KKEC [N-]=[N+]=Nc1ccc(CCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1I 28636010 FXEDECJAXCCXOU-UHFFFAOYSA-N 567.475 6.199 30 30 KKEC Cc1ccc(S(=O)(=O)OCCOCCOCCOCCO[C@@H]2C[C@@H](COc3nc4c(c(N5CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C5)n3)CCN(c3cccc5ccccc35)C4)N(C)C2)cc1 1857524226 JMQQKTJAQKSXBU-XUTHUYCTSA-N 944.165 5.764 30 30 KKEC O=C(c1ccc(F)cc1F)C1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 95704641 HCYDZAHKHALXGL-UHFFFAOYSA-N 501.395 5.286 30 30 KKEC O=C(C[C@H](C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 150551923 QWVKRJSQHBDUKF-ZCFIWIBFSA-N 890.324 7.977 30 30 KKEC CC1(OC(=O)[C@H](c2nc(-c3ccc(C(C)(C)C)cc3)n[nH]2)[C@H](C#N)C(=O)O)C[C@H](C(C)(C)C)C[C@@H](C(C)(C)C)C1 2265364152 KSGQLKGNUIEMCK-LWSSLDFYSA-N 550.744 6.888 30 30 KKEC COc1ccc(C(OC[C@@H]2O[C@@H](n3cnc4c(=O)nc(NC(=O)C(C)C)[nH]c43)C[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 215603164 FDRMKYVTIFSDPR-BHCYRHEQSA-N 839.931 7.689 30 30 KKEC Cc1ccc(S(=O)(=O)O[C@@H]2C[C@@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 150607882 ZNUKOICSQPXRRO-SLGZMBILSA-N 638.742 5.224 30 30 KKEC CCCCCCCCCCC[C@H](O)CN(CCN(C)CCN(C[C@@H](O)CCCCCCCCCCC)C[C@H](O)CCCCCCCCCCC)C[C@@H](O)CCCCCCCCCCC 575171519 NSNDCWPYKQEFCG-CTCDXSKZSA-N 910.596 14.649 30 30 KKEC C[N+](C)(C)C[C@H](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)F 111899510 MIQUYSXCUNTUKU-ZCFIWIBFSA-N 536.246 5.453 30 30 KKEC CCOC(=O)c1cnn(-c2ccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)c1C(F)(F)F 3120295 UJRHONKKTXNDJX-UHFFFAOYSA-N 575.409 5.906 30 30 KKEC C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)NC[C@H](C)C(=O)O)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 72110510 JHXQBQRGJBYTRL-HUKKYASJSA-N 683.031 8.299 30 30 KKEC CCCCCCCCC[C@@H](CCCCCCCC(=O)OCCCCCCCC(C)C)OS(=O)(=O)O 100300796 XHMCVCGDPBBYAX-MHZLTWQESA-N 520.817 8.586 30 30 KKEC CCCCCCCCCCCCCCCCCCOC(=O)[C@H](C)CSCCCCCCCCCCCCC 111872476 CUFPJSAZAYYDAT-UUWRZZSWSA-N 555.010 12.471 30 30 KKEC CCCCCCCCCCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCCCCCCCCCCC 113205152 XFANRJNPWHYBMX-UHFFFAOYSA-N 659.074 15.203 30 30 KKEC CCCCCCCCCCCCCCCCC[C@@H](CCCCCCCCCCCCCCCC)OS(=O)(=O)O 112989667 PRCKJIIEZAJSTB-UUWRZZSWSA-N 574.997 12.307 30 30 KKEC O[C@H](COc1ccccc1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 111904250 LXBFURBCWJWTTM-QMMMGPOBSA-N 570.239 6.826 30 30 KKEC CCCCCCCCCCCCCCOC(=O)CCS[Sn](CCCCCCCC)(CCCCCCCC)SCCC(=O)OCCCCCCCCCCCCCC 198014562 QAZSVDYMHZISCX-UHFFFAOYSA-L 948.191 17.885 30 30 KKEC CCCCCCCCCCCC[C@@H](Oc1ccc(O)c(C(C)(C)C)c1)C(=O)Nc1ccc(Cl)c(NC2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)[C@@H]2/N=N/c2ccc(OC)c(OC)c2)c1 150345540 XCUBBBXGENOKTJ-SUAGBTMESA-N 942.813 13.942 30 30 KKEC CCCCCCCCCCOC(=O)CS[Sn](CCCCCCCC)(CCCCCCCC)SCC(=O)OCCCCCCCCCC 198026688 ZHBWNZRZOGXNKV-UHFFFAOYSA-L 807.921 13.984 30 30 KKEC O=C(OC/C(=N/OCc1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1 205067816 BCQSSVICCNLYDX-SBBVHPGQSA-N 805.836 7.950 30 30 KKEC Cc1cc(-c2c(N=N)cc(-c3ccc(N/N=C4/C=CC(=O)C(C(=O)O)=C4)c(N=N)c3)c(S(=O)(=O)O)c2C)c(N)cc1N 223624897 XBFKOUFSHGLBRA-WTIJXTCMSA-N 588.606 5.291 30 30 KKEC O=S(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1ccccc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 95742564 AMXOIHIBXLEWTA-UHFFFAOYSA-N 659.470 7.342 30 30 KKEC CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@H](CO[C@H]1O[C@H](CNC(C)=O)[C@H](O)[C@H](O)[C@@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC 150650505 LIXVHWQNKBIZBR-WSPJNBOISA-N 869.323 9.623 30 30 KKEC CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C#CC2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1 85569323 DVICWXUADSCSLL-DDEWRDOISA-N 564.854 9.442 30 30 KKEC endogenous,in-man FC(F)(F)c1cc(-c2nsc(NCCNc3cccc(C(F)(F)F)n3)n2)cc(C(F)(F)F)c1 95730704 QMSJEIJSPSHWLR-UHFFFAOYSA-N 501.378 6.181 30 30 KKEC CCCCCCCCCCCCCCCCCCOC(=O)[C@H](O)[C@@H](O)C(=O)OCCCCCCCCCCCCCCCC 111911859 NYXFVOZKEYOALB-LQFQNGICSA-N 627.004 10.537 30 30 KKEC 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 575624854 RMHFANAFTWZAKJ-SPQVRHPTSA-N 853.032 9.609 30 30 KKEC CC1=C[C@@]2(C)/C=C(/C)CC/C=C(/C)[C@@H]3C(C)=C[C@@H]4[C@@H](O)CC[C@H](C)[C@H]4[C@]3(C)C(=O)C3=C(O)[C@@]2(C[C@H]1C)OC3=O 2265356115 GSWPHUYQJATONQ-DDOHMSTDSA-N 534.737 6.948 30 30 KKEC CCCCCCCCCCN1/C(=C/C=C(Cl)/C=C/C2=[N+](CCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21 150343179 KMYZXHZBAGAGEX-UHFFFAOYSA-N 670.490 13.705 30 30 KKEC CCCCCCCCCCCCSCCOP(OCCSCCCCCCCCCCCC)OCCSCCCCCCCCCCCC 150388658 CIJUENFMTAFPEU-UHFFFAOYSA-N 767.330 16.225 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](C)/C(CC/C(=N/CCC)[C@H](C)OC(=O)CCCCCCC/C=C\CCCCCCCC)=N\CCC 238790879 XBBDWGKGVVIKSQ-QJAUQFNNSA-N 785.296 15.407 30 30 KKEC C=C1[C@@H](O)[C@@H]2O[C@@]3(CC[C@H](/C=C/[C@@H](C)[C@H]4CC(C)=C[C@@]5(O[C@@H](C[C@@](C)(O)CO)CC[C@H]5O)O4)O3)CC[C@H]2O[C@H]1[C@@H](O)C[C@H](C)[C@H]1O[C@@]2(CCCCO2)CC[C@H]1C 604933967 ZZNQQYSOWRXXJH-YILNZFIGSA-N 791.032 5.121 30 30 KKEC CCCCCCCCCCCCCCCCCCN1C(=O)[C@H]2CC[C@H]3[C@H]4CCCC[C@H]4S[C@H]4CC[C@@H](C1=O)[C@@H]2[C@H]43 607730622 NCAMLNBWCAVCEG-CLIFSEFTSA-N 571.956 9.960 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](N3C=C(C)[C@H](OC(=O)c4ccc(C)cc4)NC3=S)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 2265379913 TZHAXWLMTJBDIV-AGLUGMSGSA-N 881.045 9.374 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCC 85588260 WZFUPCSEUKNOBF-AARKOHAPSA-N 764.035 10.730 30 30 KKEC endogenous,in-man CCCCCCCC[C@H](CCCCCC)C(=O)O[Sn](CCCCCCCC)(CCCCCCCC)OC(=O)[C@@H](CCCCCC)CCCCCCCC 196005312 KUJLHDKUJMUNHK-UXIZDUDRSA-L 856.003 16.910 30 30 KKEC CCCCCCCCCCCCCCCC(=O)NC[C@@H](N[C@@H](CNC(=O)CCCCCCCCCCCCCCC)N1CC1)N1CC1 137221969 XZGJNRRKUALFFZ-MAZIBIHTSA-N 662.105 9.054 30 30 KKEC CCCCCCCCCCCCOC(=O)CCS[Sn](CCCC)(CCCC)SCCC(=O)OCCCCCCCCCCCC 195903679 MBSPJZOQJLVPBT-UHFFFAOYSA-L 779.867 13.204 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC 198025188 VEPAYTBMKDMGDG-WPVYDPPMSA-N 811.327 14.455 30 30 KKEC COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(=O)nc(NC(=O)C(C)C)[nH]c43)C[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 215603122 FDRMKYVTIFSDPR-IJFFJAKRSA-N 839.931 7.689 30 30 KKEC Cc1ccc(NC(=O)c2ccccc2/N=C/c2cc(Cl)cc(Cl)c2O)c(/N=C/c2cc(Cl)cc(Cl)c2O)c1 3126441 MJZDVFPUVGOBSW-AWNSZPOUSA-N 587.290 8.773 30 30 KKEC O=c1c2sc3nnc(-c4ccccc4)c(-c4ccccc4)c3c2ncn1/N=C/c1ccc(Cl)cc1Cl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endogenous,in-man CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](CCCCCC)CCCCCCCC 111905566 CKGLIVPMTMQFHL-RYHOJWIISA-N 506.900 11.904 30 30 KKEC CCCCCCCC[C@H](CCCCCC)C(=O)O[Sn](CCCCCCCC)(CCCCCCCC)OC(=O)[C@H](CCCCCC)CCCCCCCC 196005304 KUJLHDKUJMUNHK-LEHZRZNWSA-L 856.003 16.910 30 30 KKEC CC(C)(C#Cc1cc(NC(=O)OC(C)(C)C)c(F)cc1NC[C@@H](O)COCc1ccccc1)COCc1ccccc1 504198467 SQLBXRYWXNFXPJ-MUUNZHRXSA-N 576.709 6.757 30 30 KKEC FC(F)(F)C(F)(F)N(C(F)(F)C(F)(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F 111479249 YDSHWJILVOQURX-UHFFFAOYSA-N 533.075 6.455 30 30 KKEC CS/C(=N\S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1)N1C[C@@H](C)C[C@@H](C)C1 8626749 AYEIBLQKUIMIHL-JXPUGNQCSA-N 542.674 6.005 30 30 KKEC CCCCCCCCCCCCCCCCCCSc1ccccc1N1N=C(NC(=O)c2ccccc2S(=O)(=O)O)CC1=O 111391596 XRURHQQYUBFGFD-UHFFFAOYSA-N 643.916 8.767 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](C)[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[N+](C)(C)C 113582464 KTUKKZCIBCYJAB-SEHKKFFRSA-N 663.105 12.569 30 30 KKEC CC(C)CO[C@@H]1C[C@H](c2ccco2)C(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)=C(c2ccccc2)O1 137068757 KBXGERSGQJGWCO-WBVHZDCISA-N 596.920 7.261 30 30 KKEC CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC1=C2C(C)=CC(C)=[N+]2[B-](F)(F)n2c(C)cc(C)c21 504221839 NGWZKZIJSBUOIZ-BOOOSZIVSA-N 713.848 10.482 30 30 KKEC in-vitro CCCCCCCCCCCCCCCCCCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]34C)[C@@H]2C1 725439226 WNIFXKPDILJURQ-VYUMVINISA-N 723.180 13.133 30 30 KKEC FC(F)(F)c1cc(NC(=S)N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc(C(F)(F)F)c1 95749410 IDLYGKHJXGVECK-UHFFFAOYSA-N 550.878 6.701 30 30 KKEC O=C(COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCCCCC(=O)ON1C(=O)CCC1=O 197570752 TZBGLTNFAMQEEZ-JXMROGBWSA-N 660.508 5.031 30 30 KKEC in-vitro CCCC[Sn](CCCC)(CCCC)c1cccc(N(C)/C(N)=N/c2cccc3ccccc23)c1 223687619 IHWPWPMBCXPWQY-UHFFFAOYSA-N 564.406 7.979 30 30 KKEC CCCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCCC)C(=O)OCCCCCCCC 80233026 APVVRLGIFCYZHJ-UHFFFAOYSA-N 528.771 7.209 30 30 KKEC CCCCCCCCCCCCCCCCC/C=C/C(=O)OCCCCCCCCCCCCCCCCCC 103823927 PPGOWGAGXXVWTC-JMUUFCRMSA-N 563.008 13.609 30 30 KKEC CCCCCCCCCCCCCCCCCCN(C)c1ccc(C(=O)O)cc1NC(=O)c1ccc2ccccc2c1O 111866062 NZRIXKUVUIVTFM-UHFFFAOYSA-N 588.833 10.194 30 30 KKEC C=C(C)C(=O)OC[C@H](COc1ccccc1)OC(=O)NC1CCC(CC2CCC(NC(=O)O[C@@H](COC(=O)C(=C)C)COc3ccccc3)CC2)CC1 198029709 FQVDAWSEHNJSNW-STDFTYOMSA-N 734.887 7.080 30 30 KKEC CCCCN(CCS(=O)(=O)O)c1ccc(C(=C2C=CC(=[N+](CCCC)CCS(=O)(=O)O)C=C2)c2ccc(Nc3ccc(OCC)cc3)cc2)cc1 150349559 UHDCHFLKSYZLIX-UHFFFAOYSA-O 736.977 7.393 30 30 KKEC C[S@](=O)c1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2 1911936390 NCHILCUBSZKXPV-DWYNSSOKSA-N 615.159 5.324 30 30 KKEC CCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCCCc1cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c1)OC(C)=O 85557569 DAUUXQVVIRUBGV-CZNDPXEESA-N 694.950 8.097 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(Nc2ccc(OC(=O)OCC)cc2)c(N)c1 100307039 MZZZZSLFQVXKTG-UHFFFAOYSA-N 553.788 9.748 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)NCCNCCNCCNC(=O)CCCCCCCCCCCCCCCCC 111406198 KWLJEKOMAZTKJG-UHFFFAOYSA-N 679.176 10.921 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCCCCCC/C=C\CCCCCCCC 267327694 OCRUMFQGIMSFJR-FSAWCSQFSA-N 871.203 7.781 30 30 KKEC O=S(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 627276259 SHJANGUVKYFHLK-UHFFFAOYSA-N 646.184 6.805 30 30 KKEC CCCCCCCCCCCCCCCC(=O)O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 111472650 HZXGLEQMLNKLOA-IGYGKHONSA-N 528.686 7.578 30 30 KKEC C[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(C)O)C/C1=N\N=C1/C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@@H]3CC[C@]4(C)O)[C@@]2(C)C[C@@H]1C 2265384821 POPWFGNRCCUJGU-VAFJXFCJSA-N 633.018 9.863 30 30 KKEC CCCCC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@H](C)[C@]2(OC(=O)CC)C(=O)COC(=O)CC)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F 139306828 BMRNTVJTQVTKTA-JBMLOCEESA-N 588.713 5.559 30 30 KKEC CCCCCCCC[C@@H]1O[C@@H]1CCCCCCCC(=O)OC[C@H](C)OC(=O)CCCCCCC[C@H]1O[C@H]1CCCCCCCC 238808961 GQIQPZPZQNIQGQ-RHAMUZCRSA-N 636.999 10.959 30 30 KKEC CCCCCCCCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[P@](=O)(O)OC[C@@H](N)C(=O)O 2265369527 AJFWREUFUPEYII-LJEWAXOPSA-N 790.073 11.286 30 30 KKEC COCOc1c(OC)c(C)cc2c1[C@@H]1[C@@H]3[C@@H]4SC[C@]5(NCCc6c5[nH]c5ccc(OC)cc65)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](C#N)[C@@H](C2)N1C 1857792958 KICNXVAUQKOPAC-GZEMVJILSA-N 837.952 5.040 30 30 KKEC CCCCCCCCCCCCCCCCCCn1c(-c2ccc(NO)cc2)nc2cc(S(=O)(=O)O)ccc21 111903847 CEMPPTOFZHZONA-UHFFFAOYSA-N 557.801 9.013 30 30 KKEC CCCCCCCCCCCCCCCC(=O)OC[C@H](C)OC(=O)CCCCCCCCCCCCCCC 58638496 UWTZRBLIYNMYTC-XIFFEERXSA-N 552.925 11.424 30 30 KKEC in-vitro CCCCCCCCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCCCCCCC 100310723 ZOCXJFXOLXCHIM-UHFFFAOYSA-N 552.925 11.426 30 30 KKEC CCCCCCCCCCCOC(=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 118912756 QBEUINYAZSSKHI-ZBDFTZOCSA-N 584.970 12.080 30 30 KKEC CO[C@H]1C[C@H](O[C@@H]2/C(C)=C\C[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N/O)[C@H]4OCC(=C/C=C\[C@@H]2C)[C@@]34O)O[C@@H](C)[C@@H]1O 2265384793 AFJYYKSVHJGXSN-BDOFTXKBSA-N 769.973 6.070 30 30 KKEC CCCCCCCCCCCCCC(=O)OC[C@H](CCCCCCCC)CCCCCCCCCC 100304461 BGRXBNZMPMGLQI-MGBGTMOVSA-N 508.916 12.128 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)[C@H](CCCCCCCCCCCC)c1ccccc1 137420440 XQJMWCNJOYHSJW-RRHRGVEJSA-N 615.064 12.920 30 30 KKEC Cc1cc(C(=C2C=CC(=Nc3ccccc3)C=C2)c2ccc(Nc3ccccc3S(=O)(=O)O)cc2)ccc1N 263614813 VOMZUJSUTZAURW-UHFFFAOYSA-N 533.653 7.268 30 30 KKEC in-vitro COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(O)nc3=O)[C@@H](F)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 504156872 HQHQPAYRJJMYQX-MYIKOZIPSA-N 748.789 6.871 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(Cc2ccc(NC(=O)CCCCCCCCCCCCCCCCC)cc2)cc1 150636604 ALQJVDUHVONSKS-UHFFFAOYSA-N 731.207 15.677 30 30 KKEC CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCCCCO[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O)OP(=O)(O)O 223578215 QOUFFQAQGWFCBL-DQSJBTOISA-N 970.085 8.085 30 30 KKEC CCCCCCCCCOC(=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 118916588 CLVJSPXXNWCOJH-KRORRYQFSA-N 556.916 11.300 30 30 KKEC CCCCCCCCCCC[C@H](O)CN(CCN(C)CCN(C[C@H](O)CCCCCCCCCCC)C[C@H](O)CCCCCCCCCCC)C[C@H](O)CCCCCCCCCCC 150338919 NSNDCWPYKQEFCG-PUEQMUDVSA-N 910.596 14.649 30 30 KKEC COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](F)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 575332187 VCCMVPDSLHFCBB-LKEOLJBPSA-N 875.939 9.001 30 30 KKEC CCCCCCCCCCCCCCOC(=O)/C=C\C(=O)O[Sn](CCCCCCCC)(CCCCCCCC)OC(=O)/C=C\C(=O)OCCCCCCCCC 196569587 XDOIGUGPYXEOBO-VMXYBJDNSA-L 897.908 13.887 30 30 KKEC 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 504659096 JPYYWXPAHJBKJX-UHJSJYRHSA-N 522.638 5.239 30 30 KKEC CCCCCCOC(=O)/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 82043871 ORYSETPJWDQSND-UHFFFAOYSA-N 626.758 5.776 30 30 KKEC C[C@H]([C@@H](O)c1ccc(F)cc1)C(OC(=O)Nc1ccc(Cl)c(Cl)c1)(C(F)(F)F)C(F)(F)F 31283441 DYNXBYHYGGWRKH-RFAUZJTJSA-N 508.217 6.914 30 30 KKEC CCCCCCCCCCCCCCOC(=O)C[C@@](O)(CC(=O)O)C(=O)OCCCCCCCCCCCCCC 111899717 LRDZHQNYGXJJTJ-UMSFTDKQSA-N 584.879 9.071 30 30 KKEC CCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)CCCCCCCCCCCCCCC 238791516 BLGKYYVFGMKTEZ-YGMDBLRYSA-N 702.071 7.611 30 30 KKEC CCCCCCCCCCCCCCCC(=O)Nc1nc2c(ncn2[C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(C)=O)O2)c(=O)[nH]1 100053432 HCVWCSAQPGDGMI-WMTXJRDZSA-N 572.711 6.069 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](n3c(/N=C/N(C)C)nc4c(=O)[nH]c(/N=C/N(C)C)nc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150343565 VKKYAKIMORVUDY-DQRQSMDHSA-N 895.015 7.537 30 30 KKEC CCCCCCCCC(=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 604970899 AWDSCRBRERQCNU-KEOQFZQQSA-N 532.693 5.197 30 30 KKEC CCCCCCCCC[C@H](O)[C@H](O)[C@@H]1CC[C@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1 105953876 VODBAMRAIJWVTO-QJGWKPRJSA-N 622.928 7.858 30 30 KKEC Cc1c(C)c(S(=O)(=O)N/N=C/NCCC[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c(C)c2c1OC(C)(C)C2 150472540 PFZPWHNODZGEDC-DEOSSOPVSA-N 662.809 5.299 30 30 KKEC CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)[C@H](O[P@@](=O)(O)OCC[N+](C)(C)C)[C@@H](O)CO 205483815 LZFSTOPIZVUBCU-GIUYMKFNSA-O 568.712 5.595 30 30 KKEC O=C1C(c2sc(N3CCOCC3)c(-c3ccccc3)c2-c2ccccc2)=C(O)/C1=C1\SC(=[N+]2CCOCC2)C(c2ccccc2)=C1c1ccccc1 150348783 KUDWZTZGBQNPSI-UHFFFAOYSA-O 721.924 8.824 30 30 KKEC CC1(C)[C@@H]2CC[C@]3(C)[C@@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@]12OC(=O)CCC2=O 223479417 SWBIIBGMRYWVGA-DPHXVSJGSA-N 552.752 6.697 30 30 KKEC CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H](CCCCCCCC)CCCCCCCCCCC 141311346 VJVOFLWZDWLHNR-HFWGUVFESA-N 619.116 15.168 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](n3ccc4c(=O)[nH]c(=O)[nH]c43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150663946 WJYJFCCOLIJGAT-JNTXQERPSA-N 769.836 6.992 30 30 KKEC CCCCCCCCCCCCCC(=O)OCCC(CO)(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC 199913955 AEQCVZZDIWEQSV-UHFFFAOYSA-N 781.257 14.088 30 30 KKEC CCCCCCCCCCCCC(=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 267330368 VSBOMBMZJDIDEH-MRBUFIERSA-N 582.998 12.251 30 30 KKEC N#Cc1cnn2c1ncc1c(C=CNc3cccc(Oc4ncc(C(F)(F)F)cc4Cl)c3)nccc12 2265278809 QFAISSWITGKRBU-UHFFFAOYSA-N 507.863 6.091 30 30 KKEC CCCCCCCCCCCC(=O)Nc1ccc2c(c1)C(=O)[C@@H](Sc1nnnn1-c1ccccc1)C2 95660883 VGJZRWUMCGDMEB-VWLOTQADSA-N 505.688 6.421 30 30 KKEC CCCCCCCCCCCCCCCCc1c(CCC)c(O)c(C)c2c1OC(=O)[C@]2(O)c1ccccc1 111892742 QILVODCXXMOEFU-UMSFTDKQSA-N 522.770 8.832 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)[C@@H](O)/C=C/CCCCCCCCCCCCC 150351280 NBEADXWAAWCCDG-MIWXFSMVSA-O 730.089 10.967 30 30 KKEC CCCCCCCCCCCCCCCCCCOC(=O)/C=C\C(=O)O[Sn](CCCC)(CCCC)OC(=O)/C=C\C(=O)OCCCCCCCCCCCCCCCCCC 196003134 WHWTUCZRUDXTMZ-YPKQJYFLSA-L 968.043 15.837 30 30 KKEC Cc1ccc(S(=O)(=O)Oc2ccc(/N=N/c3ccc(S(=O)(=O)O/N=N/c4ccc(Oc5ccccc5C)c(S(=O)(=O)O)c4)c4ccccc34)cc2)cc1 198017518 DTDSIOZPJKGFGC-HVMBLDELSA-N 772.839 9.083 30 30 KKEC CCCCCCCCCCCCCCCCCC[N+](C)(CC)CCCCCCCCCCCCCCCCCC 111393911 UBAYTNQCPRJNTF-UHFFFAOYSA-N 565.092 13.976 30 30 KKEC CC1(C)[C@H](C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)CC[C@]1(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 150362074 VPEPXOMYWDUPOA-RMLUDKJBSA-N 828.372 9.399 30 30 KKEC COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(=NC(=O)c4ccccc4)nc3O)[C@@H](OC)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 504780702 JFFSFQRVIPPCBC-KEZOCEKYSA-N 863.949 7.929 30 30 KKEC CCCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@H]1[C@H](OS(C)(=O)=O)[C@H]1COC(C)(C)O1 72399736 OZGGUACWWXGPES-MOUTVQLLSA-N 506.746 6.094 30 30 KKEC in-vitro CCCCCCCC[C@H](CCCCCC)COC(=O)/C=C\C(=O)OC[C@H](CCCCCC)CCCCCCCC 111896877 WVWNMPSIIYQZIT-QEALJGIISA-N 564.936 11.303 30 30 KKEC CC(C)CO[C@H]1C[C@H](c2ccco2)C(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)=C(c2ccccc2)O1 140758935 KBXGERSGQJGWCO-NVXWUHKLSA-N 596.920 7.261 30 30 KKEC CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1 150353419 FKZHKQYCPRZNHM-ULDVOPSXSA-N 745.234 17.095 30 30 KKEC C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(O)(CCCC)CCCC)C[C@@H](O)C[C@H]1O 96336977 ANJWCUOTPXGMEY-QFUDOITOSA-N 500.808 8.045 30 30 KKEC CC(C)NC[C@H](COc1cccc2[nH]c3ccccc3c12)OCc1ccc(N=[N+]=[N-])c(I)c1 100074823 QCXQINLYNNMFKB-GOSISDBHSA-N 555.420 6.830 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC 199463680 SNPQGCDJHZAVOB-HHSMZTDWSA-N 814.287 10.732 30 30 KKEC COc1ccc(-n2c(-c3ccccc3)cc3c2CCC(C=NC2CCCCC2)=C3Sc2ccc(C)cc2)cc1 2265276891 KWUSLJCDXTWYMA-UHFFFAOYSA-N 532.753 9.314 30 30 KKEC C=C1O[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 8647914 ZFPYLWKVHDRZQT-KMKAFXEASA-N 522.641 6.829 30 30 KKEC COC(=O)c1ccc(/C=C/C(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1OCCCNC(=O)OC(C)(C)C 1857792940 AIHMPYODIVPIHW-FYWRMAATSA-N 551.724 7.258 30 30 KKEC N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 8626478 LYBGQWMEOHHWLC-UHFFFAOYSA-N 520.838 6.842 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCNc1ccc([N+](=O)[O-])c2nonc12)OC(=O)CCCCCCC/C=C\CCCCCCCC 150354567 RKWFXILULDJZBB-NSUCVBPYSA-N 907.140 13.207 30 30 KKEC CCCCCCCCCCCCOC(=O)C[C@@](O)(CC(=O)O)C(=O)OCCCCCCCCCCCC 100118998 OXWYVKBPHCCYMO-PMERELPUSA-N 528.771 7.511 30 30 KKEC CCCCCCCCCCOP(=O)(OCCCCCCCCCC)OCCCCCCCCCC 111392282 KUHPLTBUBAGTDV-UHFFFAOYSA-N 518.804 11.566 30 30 KKEC O=P(O)(O)OC[C@@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F 150642966 SGZKPGFLGSWOJX-VKHMYHEASA-N 624.127 5.491 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OCC1(CC)COC2(C[C@](C)(CC)N(OC(C)=O)[C@@](C)(CC)[C@H]2C)OC1 256071975 GGZAHARVCVECSS-SNWQBTGCSA-N 637.987 10.088 30 30 KKEC CCCCCCCCSCCC(=O)OCC(COC(=O)CCSCCCCCCCC)(COC(=O)CCSCCCCCCCC)COC(=O)CCSCCCCCCCC 150388940 RKRWNUJRTRJCND-UHFFFAOYSA-N 937.535 14.081 30 30 KKEC CCCCCCCN1C(=O)/C(=C\C=C2\Oc3c(ccc4ccccc34)N2CC)N(c2ccccc2)C1=S 100058164 OZCLZZYQFDQMOF-KUKFKUQFSA-N 511.691 7.388 30 30 KKEC CCCCCCCCCCCCS[Sn](CCCC)(CCCC)OC(=O)/C=C\C(=O)OC[C@@H](CC)CCCC 196005115 XXCJOZIWNCFURY-CJMHQDEPSA-L 661.622 10.542 30 30 KKEC COc1ccc(-n2c(-c3ccccc3)cc3c2CCC(C=Nc2cc(C)cc(C)c2)=C3Sc2ccc(C)cc2)cc1 254762545 GLVQXGBRHJALPT-UHFFFAOYSA-N 554.759 9.930 30 30 KKEC C=C1CC[C@@H]2[C@@H]([C@@H](C)C[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)C2(C)C)[C@@H]1CC[C@@H]1C(C)=CC[C@H](C(=C)C)[C@]1(C)CCC(=O)O 257353438 RCXPLKTYOKYTOI-FFFBUBKLSA-N 659.905 5.390 30 30 KKEC CCCCCCCCC(CCCCCCCC)C/N=c1/cc2oc3cc(N(CC)CC)ccc3nc-2c2ccccc12 100298299 ICVAQSQRYBGWQH-ICKFRXAFSA-N 569.878 10.950 30 30 KKEC O=C1C(Nc2ccc(OC(F)(F)F)cc2)=C[C@@H](c2ccc(C(F)(F)F)cc2)N1c1ccc(OC(F)(F)F)cc1 100384696 BNPBBOCVWNKRSR-NRFANRHFSA-N 562.388 7.587 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 111415815 OWGMMEAKLCGGTM-KTKRTIGZSA-N 530.791 10.897 30 30 KKEC CCCCCCCCCCCCCCCC(=O)OC[C@H]1CO[C@H](CCCCCCCCCCCCCCC)O1 137825768 AVXDNDYYTSRSJJ-LRHLLKFHSA-N 552.925 11.234 30 30 KKEC CCCCCCCCCc1ccccc1OC(=O)CCCC(=O)Oc1ccccc1CCCCCCCCC 103823184 XOLPFCCYOWNLPE-UHFFFAOYSA-N 536.797 9.954 30 30 KKEC CCCCCCCCCCCCCCCCCCC(=O)OCc1ccc(OCC(=O)N(C2CCCCC2)C2CCCCC2)c(OCC(=O)N(C2CCCCC2)C2CCCCC2)c1 238791523 YFTHCGGEKFPBPB-UHFFFAOYSA-N 863.322 14.127 30 30 KKEC CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC(C)C 103824521 HPBPOWORSSCUOZ-UHFFFAOYSA-N 536.970 12.909 30 30 KKEC CCCCCCCCC(=O)O[Sn](CCCCCCCC)(CCCCCCCC)OC(=O)CCCCCCCC 196005347 CNOYGLBMMNHEMH-UHFFFAOYSA-L 659.625 11.737 30 30 KKEC O=C(CCCC(=O)Oc1ccc(C=CC(=O)c2ccccc2)cc1)Oc1ccc(C=CC(=O)c2ccccc2)cc1 2265279571 ZAJZCUKRMYZSNQ-UHFFFAOYSA-N 544.603 7.160 30 30 KKEC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O/N=C1/SC(=S)N(C)N[C@@H]1c1ccccc1 12367410 JBYJWKGPGSNCHQ-ZWQXNJDPSA-N 507.424 5.637 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCO 198590968 OHGJCOVCKYXZKQ-UHFFFAOYSA-N 609.077 13.585 30 30 KKEC CCCCCCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCCCCC 111868339 QZTCMCYWQLXVRK-UHFFFAOYSA-N 510.844 10.255 30 30 KKEC CCCCCCCCCCCCCC(=O)OCCS[Sn](C)(C)SCCOC(=O)CCCCCCCCCCCCC 195915718 RWEIQAVQDQBQCH-UHFFFAOYSA-L 723.759 11.643 30 30 KKEC CCCCCCCC(=O)O[C@@H](CCCCCCCCCCCCCCCCCCC(=O)O)C(OC(=O)CCCCCCC)(OC(=O)CCCCCCC)C(=O)OC[C@@H](O)CO 223615104 SZTFDHYGKRHNFK-MJPWBCPGSA-N 871.247 11.765 30 30 KKEC C=CCN(c1ccccc1C1=N/C(=C\c2cccc(Cl)c2)C(=O)O1)S(=O)(=O)c1ccc(Cl)cc1 8626802 RKBMAWNXNCJTQV-JWGURIENSA-N 513.402 5.719 30 30 KKEC COc1cc(C(=O)Oc2c(Cl)cc(Cl)cc2/C=N\c2cccc([N+](=O)[O-])c2)cc(OC)c1OC 20224123 XTGQOMLYELWPJQ-ZRGSRPPYSA-N 505.310 5.897 30 30 KKEC O=C(C1=Cc2ccccc2[C@@H]2NN3C(c4cccc(C(F)(F)F)c4)=Cc4ccccc4[C@@H]3NN12)c1cccc(C(F)(F)F)c1 95660861 USUULTHGZLQPGX-FIRIVFDPSA-N 604.554 7.798 30 30 KKEC CCCCCCCCCOC(=O)/C=C\C(=O)O[Sn](CCCC)(CCCC)OC(=O)/C=C\C(=O)OCCCCCCCCC 196002247 PHTLVZMNRAESFY-BGSQTJHASA-L 715.557 8.815 30 30 KKEC Cc1ccc(S(=O)(=O)OC[C@@H](COc2ccc3nc(-c4ccc(N(C)C)cc4)ccc3c2)O[C@@H]2CCCCO2)cc1 199567919 BOSARGWAKNCXOI-AKGWNBJDSA-N 576.715 5.972 30 30 KKEC CCCCCCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)CCCC 196001904 BCOKZHHTWLADPY-UHFFFAOYSA-M 517.427 9.577 30 30 KKEC O=S(=O)(NCCCNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 95742713 KHFANEFTSBLFGE-UHFFFAOYSA-N 626.441 5.409 30 30 KKEC CCCCCCCCCCC[C@H](C[C@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1 103624304 OITCZADOYPEICM-VBWFMVIDSA-N 601.869 9.062 30 30 KKEC in-vitro CCCCCCCCCCCCCCCC(=O)OCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 111490140 PAFGSADURFMKOP-UHFFFAOYSA-N 505.570 10.150 30 30 KKEC CCCCCCCCCCCC(=O)OCCS[Sn](C)(SCCOC(=O)CCCCCCCCCCC)SCCOC(=O)CCCCCCCCCCC 195773035 JGMFHVKIJWPIOD-UHFFFAOYSA-K 912.051 14.147 30 30 KKEC COC(=O)c1ccc(C(=O)N2c3cc(C#N)ccc3N(Cc3c(OC)ccc4ccccc34)C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)[C@@H]2C)cc1 1848349938 FYKNMCOUJQHGIA-FZLAZKPRSA-N 733.822 5.829 30 30 KKEC CC=C1C(=O)[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCC(=O)OCc2ccccc2)[C@@]2(C)CC[C@H](O)C[C@H]12 2265328743 JKCADEBSFFPQJB-YKSWELOQSA-N 506.727 6.901 30 30 KKEC Cc1ccc(SC2=C(C=NOC(=O)c3cccc(Cl)c3Cl)CCc3c2cc(-c2ccccc2)n3-c2ccc(Cl)cc2)cc1 2265279226 QHZWZJDEPFEMOA-UHFFFAOYSA-N 644.023 10.705 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=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 2265362144 RJECHNNFRHZQKU-XQXWBEAASA-N 651.117 13.977 30 30 KKEC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O/N=C1/SC(=S)N(C)N[C@H]1c1ccccc1 8648601 JBYJWKGPGSNCHQ-LMDRICNOSA-N 507.424 5.637 30 30 KKEC CS/C(=N\S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1)N1CCCC1 13464017 XNOVHHIDYPOWLH-PLRJNAJWSA-N 500.593 5.123 30 30 KKEC in-vitro COc1ccc(C(OC[C@H]2O[C@@H](n3c(/N=C/N(C)C)nc4c(/N=C/N(C)C)ncnc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150663954 YIJUUOKXLUUOFR-AWVTUCCOSA-N 879.016 8.244 30 30 KKEC CC1(C)CC[C@]2(C(=O)NC(F)(F)F)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C[C@@H](C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 575440549 QBDQFEVLGSJYJV-ACUSLOFKSA-N 560.701 6.922 30 30 KKEC O=C1C(=Cc2cccc(Oc3cccc(C(F)(F)F)c3)c2)S[C@H]2c3ccccc3C(=O)N2Cc2sccc21 2265279803 YIWWXCMDPMHLPE-NDEPHWFRSA-N 549.595 8.184 30 30 KKEC CCCCCCCCCCCCCOP(OCCCCCCCCCCCCC)OCCCCCCCCCCCCC 100310789 PEXOFOFLXOCMDX-UHFFFAOYSA-N 629.048 15.196 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)NC[C@H](N[C@@H](CNC(=O)CCCCCCCCCCCCCCCCC)N1CC1)N1CC1 198018161 CGJREORNEFJEPA-NCRNUEESSA-N 718.213 10.615 30 30 KKEC Cc1ccc(S(=O)(=O)OC[C@H](COc2ccc3nc(-c4ccc(N(C)C)cc4)ccc3c2)O[C@H]2CCCCO2)cc1 199567965 BOSARGWAKNCXOI-IUDBTDONSA-N 576.715 5.972 30 30 KKEC COc1cc([C@H](C#N)N(Cc2ccccc2)C(=O)c2sc3ccccc3c2Cl)cc(OC)c1OC 1026621 IUQCRPMOGXDXRR-FQEVSTJZSA-N 507.011 6.488 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(-n4cncn4)nc3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150351388 XJDRGFBBHNKJLG-SBOMZNRISA-N 781.851 6.799 30 30 KKEC CCCCCCCCCCC[C@H](CCCCCCCC)OC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC 100094453 HQRJTRSKPWEIII-PCIPCPCPSA-N 579.007 12.578 30 30 KKEC CCC[C@@](/C=N\C[C@](CCC)(CCN1CCCCC1)c1cccc2ccccc12)(CCN1CCCCC1)c1cccc2ccccc12 95694404 SKOLWUSSWJHPOM-BBCFDOOESA-N 629.977 10.592 30 30 KKEC CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)c1cc([N+](=O)[O-])c2ccccc2c1O 150642475 BZOKRYKBBHMPEQ-UHFFFAOYSA-N 737.167 15.419 30 30 KKEC CCCCCCCCC[C@H](CCC)OC(=O)[C@H](C1CC(C)(C)N(C)C(C)(C)C1)[C@](C(=O)O)(C1CC(C)(C)N(C)C(C)(C)C1)[C@](CC(=O)O)(C(=O)O)C1CC(C)(C)N(C)C(C)(C)C1 198015588 VPOQXYQZFBITQK-QYCUZEMNSA-N 876.318 10.769 30 30 KKEC CC1(C)[C@H]2CC[C@]3(C)[C@@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@]12OC(=O)CCC2=O 223479532 SWBIIBGMRYWVGA-GRIFBHCLSA-N 552.752 6.697 30 30 KKEC Cc1ccc(S(=O)(=O)OCCOCCOCCOc2ccc(C=Cc3ccc(N(C)C(=O)OC(C)(C)C)cc3)cn2)cc1 2265364227 MDBUGPWBKWJULZ-UHFFFAOYSA-N 612.745 5.749 30 30 KKEC N#CC(c1ccccc1)(c1ccccc1)C1(C(C#N)(c2ccccc2)c2ccccc2)C[C@@H]1S(=O)(=O)c1ccccc1 2145230 SGBKFRBNEAYBFA-UMSFTDKQSA-N 564.710 7.239 30 30 KKEC CC(C)(C)c1ccc(C(=O)O/N=C(/N)Cc2ccc(OCc3ncc(C(F)(F)F)cc3Cl)cc2)cc1 12369882 UETKNJFMCLKBRA-UHFFFAOYSA-N 519.951 6.302 30 30 KKEC CCCCCCCC/C=C\CCCCCCCCOC(=O)C[C@@H](O)C(=O)OCCCCCCCC/C=C\CCCCCCCC 111876755 MBPUYGZEDYDAHA-BPBILVRGSA-N 635.027 11.899 30 30 KKEC CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@@H](CCCCCCCC)CCCCCCCCCCC 141311538 VJVOFLWZDWLHNR-ATGCGRJTSA-N 619.116 15.168 30 30 KKEC CCCCCCCCCC[C@H](CCCCCCCC)COC(=O)CCCCC(=O)OC[C@@H](CCCCCCCC)CCCCCCCCCC 150388748 WLFITRMCTPBSQS-CXNSMIOJSA-N 707.222 15.428 30 30 KKEC CCCCCCCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC 150359290 OSBNQQXXUPNGNT-UHFFFAOYSA-N 765.258 15.116 30 30 KKEC CCCCCCCCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)CCCC 196002011 KUVKUXSSFIAKKS-UHFFFAOYSA-M 545.481 10.357 30 30 KKEC C=CC(=O)OCCN(C)S(=O)(=O)CCC(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)C(F)(F)F 150659594 VFAOZLUVVQQCPB-UHFFFAOYSA-N 739.338 6.647 30 30 KKEC CCCCCCCc1ccc(-c2c(C#N)c(C=Cc3cccc(Cl)c3)nc3c2C(=O)c2ccccc2-3)cc1 2265279129 KKNWMTGMYICBHJ-UHFFFAOYSA-N 517.072 9.168 30 30 KKEC CCCCCCCCCCCC(=O)OC[C@@H]1C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2[C@H]1COC(=O)CCCCCCCCCCC 267330448 XLGZVOVFRJPMCJ-LRZOBBLLSA-N 560.904 10.213 30 30 KKEC CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3F)cc2)ccn1 1857523981 MVUPJRHPAMCBQJ-UHFFFAOYSA-N 548.390 6.306 30 30 KKEC CC=C1C(=O)[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(=O)OCc2ccccc2)[C@@]2(C)CC[C@H](O)C[C@H]12 2265328740 JKCADEBSFFPQJB-LEUTYRMRSA-N 506.727 6.901 30 30 KKEC CCCCCCCCCCCCCC(=O)NC[C@@H](N[C@@H](CNC(=O)CCCCCCCCCCCCC)N1CC1)N1CC1 141723734 DJAOCVYKCTXFCQ-AQOUDTPCSA-N 605.997 7.494 30 30 KKEC COc1ccc(C(OC[C@@H]2C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)O2)(c2ccccc2)c2ccc(OC)cc2)cc1 150342862 QRUYOSQSJHNNHF-UOMJVJLHSA-N 833.923 8.470 30 30 KKEC CCCCCCCCCCOC(=O)/C=C\C(=O)O[Sn](CCCC)(OC(=O)/C=C\C(=O)OCCCCCCCCCC)OC(=O)/C=C\C(=O)OCCCCCCCCCC 198032970 MPVYEXRIRIBRHN-ZHJLFMMCSA-K 941.829 11.075 30 30 KKEC Cc1nn(-c2ccccc2)c2nc(OCC(=O)c3ccc(Cl)cc3)c(C#N)c(-c3ccc(Cl)cc3)c12 12340652 UGRMJNSAKPBQPQ-UHFFFAOYSA-N 513.384 6.836 30 30 KKEC 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 2265343826 NENDKISITPLPDR-VCOHWPKTSA-N 521.525 6.917 30 30 KKEC CC(C)CCCCCCOC[C@H](O)COc1ccc(/C=N/N=C/c2ccc(OC[C@H](O)COCCCCCCC(C)C)cc2)cc1 141948024 QXKUMQBKIFBLMH-RIJWZKDRSA-N 640.906 7.865 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)C[C@@H]2O[P@@](=O)(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150345712 GURHUSQCGCDAMW-FOSCBKSRSA-N 863.949 8.660 30 30 KKEC CCCCCCCCCCCCCCCCCCNc1ccc(C(=O)[C@@H](Oc2ccccc2)C(=O)Nc2ccccc2Cl)cc1 263583889 DEQRLTIYYOTDKR-KXQOOQHDSA-N 633.317 11.282 30 30 KKEC O=[N+]([O-])c1cc(C(=NOCc2ccc(Cl)cc2Cl)[C@@H]2C[C@@H]2c2ccc3c(c2)OCO3)ccc1Cl 2265279021 YBAGEQMJQZKMAS-QZTJIDSGSA-N 519.768 7.008 30 30 KKEC CCOC(=O)c1cc(C#N)c(Sc2ccccc2NC(=O)c2ccccc2C(F)(F)F)nc1C(F)(F)F 3129654 QPWNNEDBJMWJDV-UHFFFAOYSA-N 539.457 6.571 30 30 KKEC CCCCCCCC/C=C/CCCCCCCC(=O)NC[C@@H](N[C@H](CNC(=O)CCCCCCC/C=C/CCCCCCCC)N1CC1)N1CC1 198017340 CMMFKCMSTKWWID-CAJSXTLVSA-N 714.181 10.167 30 30 KKEC 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 504659097 JPYYWXPAHJBKJX-UJFKGUJQSA-N 522.638 5.239 30 30 KKEC CCCCCCCCCC(=O)OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 56898796 UIKWDDSLMBHIFT-WKIKZPBSSA-N 588.780 8.293 30 30 KKEC in-man CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCOC(=O)CCCCCCC/C=C\CCCCCCCC 100109900 ZNRNSKNVPBUUNI-CLFAGFIQSA-N 647.082 13.708 30 30 KKEC CCCCCCCC(=O)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCCCCCC 111906450 CSHJDPGSPSZKHR-UHFFFAOYSA-N 564.807 5.506 30 30 KKEC C=CC[C@]1(C)C[C@@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)C(C)C)C(C)C)C1=O 605699391 RUMSBLWLMNLOPL-QPXUEMTLSA-N 550.592 7.481 30 30 KKEC FC(F)(F)c1ccc(NC=C(C=NOCc2c(Cl)cccc2Cl)c2ncc(C(F)(F)F)cc2Cl)cc1 2265276479 IWFDDKCLIAMPCV-UHFFFAOYSA-N 568.732 8.735 30 30 KKEC C#CCOC(=O)NCCCOCCOCCOCCCNC(=O)[C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 2265352377 YGGSEGBTPXDHIQ-BJKCKFNOSA-N 741.067 7.311 30 30 KKEC CC(C)N(C(C)C)P(OCCC#N)OCCCCCCNC(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1 100139372 RBMLVVGBOLZOAB-JEIPZWNWSA-N 568.703 7.751 30 30 KKEC CC(=O)O[C@H]1CC[C@H](C)[C@@H]2[C@@H]1C=C(C)[C@H]1/C(C)=C\CC/C(C)=C\[C@]3(C)C=C(C)[C@H](C)C[C@]34OC(=O)C(=C4O)C(=O)[C@]12C 2265364073 UZJGZPDDMTVQTD-NCZGMQCYSA-N 576.774 7.518 30 30 KKEC CCCCCCCCCCC[C@H](O)CNCCN(C)CCN(C[C@H](O)CCCCCCCCCCC)C[C@H](O)CCCCCCCCCCC 150338915 PJUYROACXJIHTE-HHWNUHTHSA-N 712.246 10.655 30 30 KKEC COC(=O)c1sccc1Oc1ccc(C(F)(F)F)cc1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 95742541 MMEACQXWCXRWMJ-UHFFFAOYSA-N 588.473 8.192 30 30 KKEC CO[C@@H]1C[C@H](O[C@@H]2C(C)=CC[C@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)C(=NO)[C@@H]4OCC(=CC=C[C@@H]2C)[C@@]43O)O[C@@H](C)[C@@H]1O 585662546 AFJYYKSVHJGXSN-BHUMGRNMSA-N 769.973 6.070 30 30 KKEC biogenic C[N+](C)(C)C[C@@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F 111892926 MGOWOXJUPIMVLG-LURJTMIESA-N 586.253 6.088 30 30 KKEC CCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CCCCCCCCC 95817188 DGOSGFYDFDYMCW-MWRBZVGOSA-N 672.944 7.313 30 30 KKEC CCCCCCCCCCCCCCCCOc1ccc(C(=O)CC(=O)Nc2cccc(S(=O)(=O)O)c2)cc1 100061709 HFBBSAQBUZJYII-UHFFFAOYSA-N 559.769 8.005 30 30 KKEC CCCCCCCCCCCCC/C=C/[C@](O)(C(=O)c1ccccc1)[C@H](CO)NC(=O)OC(C)(C)C 100167246 KTSQVKYPKAVNOM-QQTRPJBOSA-N 503.724 6.743 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)NCCCCCCCC/C=C/CCCCCCCC 77869890 GCAONVVVMAVFDE-NADBREJJSA-N 531.954 12.178 30 30 KKEC CCCCCCCC[C@H](CCCCCC)C(=O)OCC(C)(C)COC(=O)[C@H](CCCCCC)CCCCCCCC 100297965 GZDPBJOBIHEIJR-AQOUDTPCSA-N 580.979 11.773 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC[C@@H](O)COC[C@@H](O)COC[C@@H](O)COC[C@@H](O)COC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCC 223465922 CWXWMDKBSGVBEF-ZWSFBYMMSA-N 995.427 8.844 30 30 KKEC CCCCCCCCCCCCCCCC(=O)OC[C@@H]1CO[C@@H](CCCCCCCCCCCCCCC)O1 137825870 AVXDNDYYTSRSJJ-VLZNPVHKSA-N 552.925 11.234 30 30 KKEC CCCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC 150377773 UMTRNZBGMVQUMB-USDBOYSRSA-N 913.507 18.877 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)CCCCCCCCCCCCCCCCC)cc2)cc1 82058522 MPVLNEYMMDMHCE-UHFFFAOYSA-N 761.229 16.346 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](n3cc(/C=C/C(=O)NCCCCCCNC(=O)C(F)(F)F)c(=O)[nH]c3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150362391 XHGOWDJUVKONLU-HAKODNTASA-N 995.046 7.879 30 30 KKEC CCCCCCCC/C=C/CCCCCCCC(=O)O[C@]1(CCCC[C@]2(OC(=O)CCCCCCC/C=C/CCCCCCCC)C3=N[C@@]2(CO)CO3)C2=N[C@@]1(CO)CO2 238790244 GYBGRMDDKBRFQS-OODYTZCISA-N 841.228 11.533 30 30 KKEC CCCCCCCCCCCCSC[C@@H](CO[P@@](=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1F)OCCCCCCCCCC 43313038 JHXLLEDIXXOJQD-VBWFMVIDSA-N 722.942 8.784 30 30 KKEC CCCCCCCCCCCCCCCc1cccc(OCCOC(=O)Nc2ccc(NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)C3)cc2)c1 150650897 RLZCJKPEVBDVNT-UHFFFAOYSA-N 744.204 12.070 30 30 KKEC CCCCCCCC[C@H](O)[C@@H](CCCCCCCCCCCCCCCc1cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c1)OC(C)=O 85557561 DAUUXQVVIRUBGV-JHOUSYSJSA-N 694.950 8.097 30 30 KKEC CCCCCCCCSc1nc(Oc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nc(Oc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1 150388934 JMCKNCBUBGMWAY-UHFFFAOYSA-N 665.985 11.510 30 30 KKEC CCOc1cc(F)c(Cl)cc1/C(O)=N/CC(C)(C)CC(O)=Nc1c(COC)n(C)n(-c2ccccc2)c1=O 328578096 ZSYKGPNNAONUMF-UHFFFAOYSA-N 547.027 5.523 30 30 KKEC in-vitro COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)[C@H](OC)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 97974522 GMJRPRHRYILEOK-VNZAIEIISA-N 774.852 6.445 30 30 KKEC CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@]2(COC(=O)CCCCCCCCCCCCCCC)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 206176989 HQQGQPZMCTVNNX-LXCJDVRASA-N 819.127 6.669 30 30 KKEC CCCCCCCCCCCCCCCCO[C@H]1CCO[C@@H](CCCCCCCCCCCCCCC)O1 137776356 QBAMRCAAKYOWDU-VSJLXWSYSA-N 538.942 12.055 30 30 KKEC CCCCCCCC[Sn](CCCCCCCC)(OC(=O)CCCCCC(C)C)OC(=O)CCCCCC(C)C 198017161 UMDKQCDXHLWXTP-UHFFFAOYSA-L 659.625 11.449 30 30 KKEC O=S(=O)(NCCNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 95742711 ATZVCEOSVRNPTR-UHFFFAOYSA-N 612.414 5.019 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCNCCCCCC(=O)N1C(=O)C=CC1=O)OC(=O)CCCCCCCCCCCCCCCCC 150609618 YLRAHZDAUIKOCE-YACUFSJGSA-N 941.282 12.700 30 30 KKEC CCCCCCCCCCCCCCCC(=O)NC[C@@H]1O[C@H](OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@@H](O)[C@@H]1O 150650884 FQQGDOIXTUYSNI-VISMXFKWSA-N 968.496 13.826 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)n(C(=O)OC(C)(C)C)c3=O)C[C@H]2OS(=O)(=O)c2ccccc2[N+](=O)[O-])(c2ccccc2)c2ccc(OC)cc2)cc1 223506448 MAVKQKVFRQWWFN-FURHFXAJSA-N 829.881 6.097 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCC)CCCCCCCCCCC(=O)OC[C@H](CCCCCCCC)CCCCCCCCCC 95803354 XMFXBMLFOSSELI-RDTHBMROSA-N 847.492 19.472 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)COC(=O)CCCCCCCCCC[C@@H](O)CCCCCC 111899384 AZHGNMQXHATDEK-WVILEFPPSA-N 653.130 13.335 30 30 KKEC CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)c1ccc([N+](=O)[O-])cn1 143856068 VSCKLPZMDKCDDD-UHFFFAOYSA-N 644.086 14.319 30 30 KKEC CCCCCCCCCCCC(=O)OCC(C)(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC 111407506 PBHKDCBZJONOSA-UHFFFAOYSA-N 667.069 12.385 30 30 KKEC CC(=O)O[C@@H]1CC[C@H](C)[C@@H]2[C@@H]1C=C(C)[C@@H]1/C(C)=C/CC/C(C)=C/[C@]3(C)C=C(C)[C@@H](C)C[C@@]34OC(=O)C(=C4O)C(=O)[C@@]12C 257560623 UZJGZPDDMTVQTD-PWJMYUDFSA-N 576.774 7.518 30 30 KKEC COc1ccc(-n2c(-c3ccccc3)cc3c2CCC(C=Nc2ccc(F)cc2F)=C3Sc2ccc(C)cc2)cc1 254521870 OLDDNXAANWBFPF-UHFFFAOYSA-N 562.685 9.592 30 30 KKEC CCCCCCCCCCCCCCCCCCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]34C)[C@H]2C1 725439222 WNIFXKPDILJURQ-BFBDPUMESA-N 723.180 13.133 30 30 KKEC CCCCCCCCCCCCCCCCCCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 725439229 WNIFXKPDILJURQ-ZZKQPDFWSA-N 723.180 13.133 30 30 KKEC CC(C)NC[C@@H](COc1cccc2[nH]c3ccccc3c12)OCc1ccc(N=[N+]=[N-])c(I)c1 100074822 QCXQINLYNNMFKB-SFHVURJKSA-N 555.420 6.830 30 30 KKEC CCCCCCCCCCCCCCCC[C@H](C)c1cc(C)cc([C@H](C)CCCCCCCCCCCCCCCC)c1O 95719418 GXUYCJJDHBJKHA-LQDDJWCHSA-N 613.112 15.650 30 30 KKEC C=CCn1c(SCc2nnc(SCC(=O)c3ccc(Cl)cc3)n2-c2ccccc2)nnc1-c1ccccc1 8636614 JIYSRNMLYANOMI-UHFFFAOYSA-N 559.120 6.633 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC[C@@H](CC)CCCC 59473980 OTRUEIQBIGHSMI-ACHIHNKUSA-N 526.887 9.945 30 30 KKEC COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 136297753 MHESADREAJTXQD-MKPWSPEMSA-N 526.758 7.072 30 30 KKEC FC(F)(F)C(F)(F)[C@]1(C(F)(F)F)[C@](F)(C(F)(F)F)O[C@@](F)(C(F)(F)F)[C@@]1(F)C(F)(F)F 238790148 ROKBKBIVJKPRAG-NZGNTLLDSA-N 516.069 6.490 30 30 KKEC CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@H]4C[C@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)C1(C)C 34064492 FTQDJVZNPJRVPG-QPYDBGICSA-N 512.731 6.983 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CCCCCCCCCCCCCCC 238791324 DSRCOSQOBBICFU-JZLAYMFOSA-N 730.125 8.391 30 30 KKEC CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@]2(C)C(=O)[C@@H](OC(C)=O)[C@@H]2[C@H](C)C(=O)C=C[C@]32C)/C1=C(\CCC=C(C)C)C(=O)O 255231903 MDFZYGLOIJNNRM-OLWSTERPSA-N 568.707 5.400 30 30 KKEC CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCCCCOCCCCCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 263589379 JDZNASFMUYZSCS-HBICRIIVSA-N 712.025 9.684 30 30 KKEC CCCCCCCCCCCCCN(CCCCCCCCCCCCC)CCCCCCCCCCCCC 59236350 GDSGXRQXKTWBOS-UHFFFAOYSA-N 564.084 14.221 30 30 KKEC CO/N=C1\CC(C)(C)Cc2c(-c3ccn(S(=O)(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)sc(SC)c21 95696337 KXOJLTFPJQZSQR-KBVAKVRCSA-N 597.628 6.931 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCC/C=C/C[C@H](O)CCCCCC 205205052 QSALBORXZAWWQU-BBUYSJTLSA-N 548.937 11.575 30 30 KKEC CCCCCCCCCCCCCC[C@H](O)CN(CC[N@+](CC)(CCO)C[C@@H](O)CCCCCCCCCCCCCC)C[C@H](O)CCCCCCCCCCCCCC 256074848 VWASAJCGSZEDRE-KHUHXZJTSA-N 854.508 14.474 30 30 KKEC CCCCCCCCN(CCCCCCCC)c1ccc(/N=N/c2ccc(C(=O)C(F)(F)F)cc2[N+](=O)[O-])cc1 101148535 JJAZMIJAVAHTQZ-XAHDOWKMSA-N 562.677 10.283 30 30 KKEC CCCCCCCCCCCCCCCc1cccc(O[C@H](CC)C(=O)Nc2cc(Cl)c(C)c(Cl)c2O)c1 111399645 ZGMXQWAUESVIEZ-GDLZYMKVSA-N 564.638 10.437 30 30 KKEC CCCCCCCCCCCCCC(=O)O[Sn](C)(C)OC(=O)CCCCCCCCCCCCC 195997854 GVMQLXSYVFYKCE-UHFFFAOYSA-L 603.517 10.177 30 30 KKEC ON=C([C@H](OCc1ccc(Cl)cc1)c1ccccc1)[C@H](OCc1ccc(Cl)cc1)c1ccccc1 31424796 RRLBHEVNZCMJAC-FQLXRVMXSA-N 506.429 8.040 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC 40164745 SAEPUUXWQQNLGN-LVVMQYBKSA-N 623.016 11.733 30 30 KKEC endogenous,in-man CCCCCCCC[C@@H](O)[C@H](CCCCCCCCCCCCCCCc1cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c1)OC(C)=O 85557575 DAUUXQVVIRUBGV-SAIUNTKASA-N 694.950 8.097 30 30 KKEC C/C=C/C(=O)C[C@@H]1CC[C@H](C)[C@H](C(=O)NC[C@H](O)[C@H](C)C(=O)NCCC[C@@H]2O[C@]3(CCC[C@H](CC[C@H](C)/C=C(\C)[C@@H](C)O)O3)CC[C@@H]2C)O1 263589768 RKIXKDWEDHZIQD-SYGGUBFGSA-N 690.963 5.539 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)C[C@@H]2O[P@](=O)(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150345709 GURHUSQCGCDAMW-UEGZMVTKSA-N 863.949 8.660 30 30 KKEC CCCCCCCCCCCCOC(=O)CS[Sn](CCCCCCCC)(CCCCCCCC)SCC(=O)OCCCCCCCCCCCC 197980500 KJVWFJPPXNGPTJ-UHFFFAOYSA-L 864.029 15.544 30 30 KKEC C=C(C)C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC 103824071 OAYMNBMXGBFHKX-UHFFFAOYSA-N 591.062 14.389 30 30 KKEC CCCCCCCC[CH][C@@H]1CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[PH](O)(OCCN(C)C)O1 150354753 XRARTNCTGAAWMU-LJEWAXOPSA-N 747.072 11.004 30 30 KKEC CCN(CCC#N)c1cc(NC(C)=O)c(/N=N/c2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc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in-vitro O=C(O/N=C(\Nc1ccc(OC(F)(F)F)cc1)c1c(Cl)cccc1Cl)c1ccccc1C(F)(F)F 3137813 NYVCEUSCARKPKQ-UHFFFAOYSA-N 537.243 7.542 30 30 KKEC CCCCCCCCCCCCCCCC[C@H](O)COP(=O)(O)OC[C@@H](O)CCCCCCCCCCCCCCCC 60257741 MWYSDMPRHDTUPB-ZPGRZCPFSA-N 634.964 11.585 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)c1ccc(C(=O)O)cc1C(=O)O 111897028 FYBRATJWVPMOTD-XMMPIXPASA-N 550.689 6.405 30 30 KKEC CCCCCCCCCCCCC(=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 267330364 VSBOMBMZJDIDEH-LWSMKOKMSA-N 582.998 12.251 30 30 KKEC CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)c1ccc(/C=C/c2cc[n+](C)cc2)cc1 60291946 SEJDJGWZQZQVEQ-UHFFFAOYSA-N 660.152 14.451 30 30 KKEC in-vitro CCCCCCCCCc1ccccc1OC(=O)CCC(=O)Oc1ccccc1CCCCCCCCC 103823180 YXNPFNPHSYKAFN-UHFFFAOYSA-N 522.770 9.564 30 30 KKEC CCCCCCCCCCCCCC[C@H](O)C[N+](C)(C)CC[C@@H]([N+](C)(C)CC)[N+](CC)(CC)CCC 100077476 ITVVLXWNWRCYJD-ACHIHNKUSA-N 514.948 7.594 30 30 KKEC CCCCCCCCCCCCCCCCCCOCN(COC)c1nc(N(COC)COC)nc(N(COC)COC)n1 111423109 RQQMIZDGUOQXIQ-UHFFFAOYSA-N 628.900 6.546 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](C)[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[N+](C)(C)C 113582469 KTUKKZCIBCYJAB-IWLIVFDYSA-N 663.105 12.569 30 30 KKEC CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)(COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC 150347263 MXNODNKXIIQMMI-UHFFFAOYSA-N 753.159 12.708 30 30 KKEC COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 214840437 VCCMVPDSLHFCBB-WSIPERGVSA-N 875.939 9.001 30 30 KKEC CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC 100067824 QQRQYDIHHZSQOG-HLMRNWPHSA-N 530.922 12.381 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)OCCOCCOC(=O)C[C@H](C(=O)OCCOCCOC(=O)CCCCCCC/C=C\CCCCCCCC)S(=O)(=O)O 198030114 STPSCPHONDDULV-OHRCZFALSA-N 903.270 10.914 30 30 KKEC C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](Oc1nc(-c2ccccc2)nc(O[C@@H](c2ccnc3ccc(OC)cc23)[C@H]2C[C@H]3CCN2C[C@H]3C=C)c1-c1ccccc1)c1ccnc2ccc(OC)cc12 575629458 KLZPTMFWYYUEKH-CCTYTVOKSA-N 877.102 10.957 30 30 KKEC CC(C)(C)c1cc(N(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C#N)s1 95742545 PTBBNBKCAQGNKK-UHFFFAOYSA-N 732.590 8.577 30 30 KKEC CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C/CCCCCCCC)CO[P@](=O)(O)OCC[N+](C)(C)C 150664269 SDEURMLKLAEUAY-XQUNCDTHSA-O 899.353 15.477 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](OCCCCCCCCCCCCCCCCCC=O)[C@@H](O)C[N+](C)(C)CCC 198032840 XFYQCISRZBAYDY-ZFQNDKGSSA-O 766.314 13.555 30 30 KKEC CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCO[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O)OP(=O)(O)O 223578273 QOUFFQAQGWFCBL-AXKMSRHPSA-N 970.085 8.085 30 30 KKEC CCCCCCCC(=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 263618328 SKLBBRQPVZDTNM-CVQKKTNNSA-N 512.863 10.300 30 30 KKEC CCN(CCC#N)c1ccc(/N=N/c2ccc(/N=N/c3ccc(OCCOS(=O)(=O)O)cc3)c(C)c2)cc1 111490510 KSUYIPQJZPIGOG-FUEWEDNTSA-N 536.614 6.764 30 30 KKEC CCCCCCCC/C=C\CCCCCCCCN(CCO)CCCCCCCC/C=C\CCCCCCCC 111870214 QJWLXRCSILVSPL-CLFAGFIQSA-N 562.024 12.356 30 30 KKEC CCCCCCCCCCCC[Sn](CCCCCCCCCCCC)(OC(=O)/C=C\C(=O)OCCCCCCCCCC)OC(=O)/C=C\C(=O)OCCCCCCCCCC 198024949 GZTPPOUMWQVESL-YFQJWWFYSA-L 968.043 15.837 30 30 KKEC CCCCCCCC/C=C\CCCCCCCCCCCCNC(=O)CCCCCCCCCCC/C=C\CCCCCCCC 113732761 ABCFHTQGKNXCHE-CLFAGFIQSA-N 644.170 15.298 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](OCCCCCCCCCCCCCCCCCC=O)[C@H](O)C[N+](C)(C)CCC 198032836 XFYQCISRZBAYDY-GERMBYEZSA-O 766.314 13.555 30 30 KKEC CCCCCCCCCCCC12CCS[Sn](C)(SCCOC1=O)SCC2 223613848 SYWQSENKPQOWDS-UHFFFAOYSA-K 525.434 7.013 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC 198025199 VEPAYTBMKDMGDG-URZIEALYSA-N 811.327 14.455 30 30 KKEC C[C@H](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 604970826 WXFFAMCZQVVAKS-SCSAIBSYSA-N 694.188 9.880 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(SCCC#N)nc3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 100102895 UJTJUWSYOFPVIF-OJDZSJEKSA-N 613.736 5.232 30 30 KKEC CCCCCCCOc1cc(I)c(OCCCCCCC)cc1I 100106724 LIXNRQPADFWSHU-UHFFFAOYSA-N 558.282 7.594 30 30 KKEC in-vitro CCCCCCCCCCCCOCCN(CC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2S(C)(=O)=O)cc1 103823381 RKBNMTZAMLNIGP-NVQSTNCTSA-N 560.761 8.178 30 30 KKEC CCCCCCCCCCCCCCOC(=O)C[C@](O)(CC(=O)O)C(=O)OCCCCCCCCCCCCCC 111899719 LRDZHQNYGXJJTJ-UUWRZZSWSA-N 584.879 9.071 30 30 KKEC CCCCCCCCCCCCCCCCCCN(CCOC(=O)CCCCCCCCCCCCCCCCC)CCOC(=O)CCCCCCCCCCCCCCCCC 200184212 XAOVLTFSYJGGBC-UHFFFAOYSA-N 890.561 19.159 30 30 KKEC CCCCCCCCCCCCCCCCCCSc1ccc(C2=C3C(=O)NC(c4ccc(SCCCCCCCCCCCCCCCCCC)cc4)=C3C(=O)N2)cc1 204963407 FOTPMSCWVSZTND-UHFFFAOYSA-N 857.412 16.776 30 30 KKEC CCOC1=NN(c2ncc(C(F)(F)F)cc2Cl)C(=O)[C@@H]1C=NOCc1ccc(Cl)cc1Cl 255965315 BRQDPYFUMXLLFK-CYBMUJFWSA-N 509.699 5.576 30 30 KKEC CCCCCCCCCCCCOC(=O)CCS[Sn](CCCC)(SCCC(=O)OCCCCCCCCCCCC)SCCC(=O)OCCCCCCCCCCCC 198032810 HJTDGDJPAASXLC-UHFFFAOYSA-K 996.213 16.488 30 30 KKEC CCCCCCCCCCCCCCCCCC[C@@H](CCCCCCCCCCCCCCCC)COC(=O)CCCCCCC 100307834 JYCUBBLPYZNDAM-VZUYHUTRSA-N 649.186 16.029 30 30 KKEC CCCCCCCC/C=C\CCCCCC[C@@H](C(=O)OCC)N1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 198019370 VJGPTRNEXYYOBB-GIMHKOMGSA-N 698.980 11.189 30 30 KKEC N#CC(c1ccccc1)(c1ccccc1)C1(C(C#N)(c2ccccc2)c2ccccc2)C[C@H]1S(=O)(=O)c1ccccc1 2145225 SGBKFRBNEAYBFA-UUWRZZSWSA-N 564.710 7.239 30 30 KKEC O=C1C(Br)=C[C@H]2C(=C1Br)Oc1c(cc(Br)c(O)c1Br)[C@]21OC(=O)c2ccccc21 150346302 QNBVLRSDRBOZKN-GWNMQOMSSA-N 647.895 5.808 30 30 KKEC C=CCCCO[C@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 100025198 IRSAWEJGUXIKAZ-VJLURNNQSA-N 518.650 5.443 30 30 KKEC CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC)OC(=O)CCCCCCC 111904637 DOGUBKIAUPWEJM-YTTGMZPUSA-N 582.907 10.187 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)C[C@@H]2O[P@](=O)(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150345714 GURHUSQCGCDAMW-KDSCOJAZSA-N 863.949 8.660 30 30 KKEC FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2ccccc2[nH]1 242400218 AQZOBAHMWYFUMZ-UHFFFAOYSA-N 518.195 6.732 30 30 KKEC CCCCCCCCCCCCCCCC/C=C/[C@H]1CC(=O)N(c2ccc(Cl)c(NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)[C@H]3/N=N/c3ccc(O)cc3Cl)c2)C1=O 299803479 SRBRVTTYPYLLBG-FKLJRIELSA-N 891.168 13.891 30 30 KKEC CCCCCCCCCCCCCCCCOC[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC 97976233 HCJINDBBYTZKEV-LHEWISCISA-N 572.874 10.508 30 30 KKEC CCCCCCCCCCCCCCCCCCC[C@@H](O)CCCCCCCCCCCCCCCC 103831373 XFHYBLDFZAHMTK-BHVANESWSA-N 522.987 13.260 30 30 KKEC CCCCCCCCCCCCCCCc1cc(O[C@@H](CC)C(=O)NC2=NN(c3c(C)cc(C)cc3Cl)C(=O)C2)ccc1S(=O)(=O)O 150387816 NTLDJLGEIMFHKZ-HKBQPEDESA-N 690.347 8.861 30 30 KKEC CCCCCCCC/C=C/CCCCCCCC(=O)O[C@@]1(CCCC[C@]2(OC(=O)CCCCCCC/C=C/CCCCCCCC)C3=N[C@@]2(CO)CO3)C2=N[C@@]1(CO)CO2 238790246 GYBGRMDDKBRFQS-BOIOPYEJSA-N 841.228 11.533 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1OC[C@H](O)[C@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@H]1O 256073902 PPXRWADJRFKXFV-MXAOVZPPSA-N 697.095 11.085 30 30 KKEC CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC 2265360019 PPTGNVIVNZLPPS-UHFFFAOYSA-N 859.415 17.541 30 30 KKEC CCCCCCCCCCCCCCCCOC[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC 97976234 HCJINDBBYTZKEV-KXQOOQHDSA-N 572.874 10.508 30 30 KKEC CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=C/O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 223729442 LQBSYZNNVWOVJN-HKJCDUAOSA-N 572.830 9.152 30 30 KKEC CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCC[C@H](O)CCCCCC 100309374 UGJBFCXWPCFKSG-PGUFJCEWSA-N 552.969 12.023 30 30 KKEC CCCCCCCCCCCCOc1ccc(S(=O)(=O)Nc2ccc(O)c(NS(=O)(=O)c3ccc(OCCCCCCCCCCCC)cc3)c2)cc1 150350233 CSQXGPMRNVVHDI-UHFFFAOYSA-N 773.115 11.593 30 30 KKEC C=CCO[C@H](c1ccnc2ccccc12)[C@@H]1C[C@H]2CC[N@@+]1(Cc1ccc3ccc(C[N@+]45CC[C@@H](C[C@H]4[C@H](OCC=C)c4ccnc6ccccc46)[C@@H](CC)C5)cc3c1)C[C@H]2CC 604972792 TVXCGFOSVSNLPF-CKZBUZOCSA-N 827.170 12.094 30 30 KKEC CCCCCCCCCCCCCCCC(=O)NC/C(CC/C(CNC(=O)CCCCCCCCCCCCCCC)=N/C(C)=O)=N\C(C)=O 238790875 GZFPVZNMOFQWDC-RDMSJHBESA-N 703.110 10.937 30 30 KKEC C=C[C@@H]1C[C@H]2CCN1[C@H]([C@@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc3ccc(OC)cc13)C2 2265362116 LXFNBQUWZAYGCS-YWWYGGSTSA-N 594.625 7.348 30 30 KKEC CCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)CCOC(=O)CCCCCCCCCCCCCCC 60189196 RBHTWQXKDSIXSJ-UHFFFAOYSA-N 611.029 11.112 30 30 KKEC CCCCCCCC[C@H](CCCCCC)C(=O)NCCNC(=O)[C@@H](CCCCCC)CCCCCCCC 103832122 RMORRUPNCCULDO-ACHIHNKUSA-N 536.930 9.893 30 30 KKEC CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C 111859617 XQKLZLWOOGGXMV-KWXXMMNJSA-N 510.803 9.641 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCC 113363546 VBCBSDJKFLGBIX-UHFFFAOYSA-N 522.943 12.663 30 30 KKEC C[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccncc4)n3Cc3ccccc3)c2C#N)C1 8636907 HJKZGASXCMWJGK-QGZVFWFLSA-N 500.653 5.177 30 30 KKEC O=C(ON1C(=O)CCC1=O)c1ccc(-c2c3ccc4cc(O)ccc4c3oc3c2ccc2cc(=O)ccc23)c(C(=O)O)c1 100053513 PIRMFVCZCOSFPX-UHFFFAOYSA-N 573.513 5.544 30 30 KKEC CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCC[C@@H](O)CC3=C[C@H](C)OC3=O)O2)O1 95909675 MBABCNBNDNGODA-UOCXRWNNSA-N 622.928 7.858 30 30 KKEC biogenic,in-vitro CCCCCCCC/C=C\CCCCCCCCOP(=O)(O)OCCCCCCCC/C=C\CCCCCCCC 100742772 WFFZELZOEWLYNK-CLFAGFIQSA-N 598.934 13.195 30 30 KKEC C=C(C)C(=O)OCCc1ccc(Nc2ccc(Nc3ccc(CCOC(=O)C(=C)C)cc3)c3c2C(=O)c2ccccc2C3=O)cc1 59972400 IEPUABWMJBVAAN-UHFFFAOYSA-N 614.698 7.273 30 30 KKEC Cc1c(S(=O)(=O)c2ccc(Cl)cc2)csc1S(=O)(=O)N/N=C/c1c(Cl)cccc1Cl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c1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2 1911936391 NCHILCUBSZKXPV-MOUXGGFFSA-N 615.159 5.324 30 30 KKEC C=CCN(c1ccccc1C1=N/C(=C\c2ccc(Cl)cc2)C(=O)O1)S(=O)(=O)c1ccc(Cl)cc1 8626801 KHINSVXASABBNS-JWGURIENSA-N 513.402 5.719 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)cnc3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 97974346 IVZVCEADSAZPGG-VAVRNPHNSA-N 728.827 7.526 30 30 KKEC CCCCCC/C=C/CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCC 108664641 FIETWBRPSYJUOM-JQIJEIRASA-N 534.954 12.829 30 30 KKEC COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@@H](OC)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150354202 IRRDHRZUOZNWDJ-WJBSVQPTSA-N 869.957 7.314 30 30 KKEC CCCCCCCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCCCCCC 100121775 JTJNOHFRNUDPDF-UHFFFAOYSA-N 524.871 10.645 30 30 KKEC CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@H](O)CC2(C)C)C(C)(C)C[C@@H](O)C1 138096489 HNYJHQMUSVNWPV-WCNVLDKASA-N 566.870 9.995 30 30 KKEC CCCCCCCCCc1ccc(OP(=O)(O)Oc2ccc(CCCCCCCCC)cc2)cc1 100301351 TUBPQDOOWCNEEE-UHFFFAOYSA-N 502.676 9.831 30 30 KKEC CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCCCCC 111882678 BGJQSDSYIDKLTR-UHFFFAOYSA-N 643.050 13.743 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OCCCCCCOC(=O)CCCCCCCCCCCCCCCCC 100121811 TWXPKKOLCJDQBY-UHFFFAOYSA-N 651.114 14.156 30 30 KKEC CCCCCCCC/C=C/CCCCCCCCOCCOCCOCCOCCOCCOC(=O)CS(=O)(=O)O 111906029 SWRAEONGGVKRLH-MDZDMXLPSA-N 610.851 5.538 30 30 KKEC CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OCCCCCCCCCCCCCCCC 150342632 KOAJQXIGHIDENU-MEAIPJDCSA-O 771.138 12.606 30 30 KKEC CCCCCCCCCCCC[C@@H](Oc1ccc(O)c(C(C)(C)C)c1)C(=O)Nc1ccc(Cl)c(NC2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)[C@H]2/N=N/c2ccc(OC)c(OC)c2)c1 150345544 XCUBBBXGENOKTJ-OTGOHYRUSA-N 942.813 13.942 30 30 KKEC COc1ccc(C[C@H]2NC(=O)/C=C/C[C@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl 202860444 LSXOBYNBRKOTIQ-YPSUBUNHSA-N 669.215 5.124 30 30 KKEC Cc1c(C(=NOC(=O)c2ccccc2)C(F)(F)F)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1 254747084 RRSRCEAIDVASNM-UHFFFAOYSA-N 544.526 6.119 30 30 KKEC COc1ccc(C=C2C(=O)c3c(Oc4cccc(C(F)(F)F)c4)cccc3[C@@H]2c2ccccc2)cc1OC 2265276188 LQOZGICGXQYVAO-NDEPHWFRSA-N 516.515 7.927 30 30 KKEC N#Cc1c(Sc2ncc(C(F)(F)F)cc2Cl)nsc1C=CNc1ccc(Br)cc1 2265278826 YWFJFOQIGDGLJT-UHFFFAOYSA-N 517.783 7.078 30 30 KKEC CCCCCCCCCCCCCCCc1cccc(O[C@@H](CC)C(=O)Nc2ccc(Cl)c(NC(=O)CC(=O)C(C)(C)C)c2)c1 103846349 YMUPHCBQBARKGF-UMSFTDKQSA-N 641.337 10.714 30 30 KKEC CCCCCCCC[C@@H]1O[C@@H]1CCCCCCCC(=O)OC[C@H](C)OC(=O)CCCCCCC[C@@H]1O[C@@H]1CCCCCCCC 238808959 GQIQPZPZQNIQGQ-NSDPJUTJSA-N 636.999 10.959 30 30 KKEC CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC 85582178 KPHQJKTZXVNUHH-VZUYHUTRSA-N 804.188 13.617 30 30 KKEC endogenous,in-man O=C(/C=C/C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 95742632 NDHKTZXMXMXSDD-OWOJBTEDSA-N 538.288 6.895 30 30 KKEC CCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC 150351278 BLGKYYVFGMKTEZ-PURAVOAVSA-N 702.071 7.611 30 30 KKEC CCCCCCn1c(O)c(/N=N/c2ccc(C(=O)N(C[C@@H](CC)CCCC)C[C@H](CC)CCCC)cc2)c(C)c(C#N)c1=O 238790275 HUCHNQLVTSFNRG-RIXGVAJWSA-N 605.868 9.605 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC 8214603 OHXVNPLQCLJGEX-UHFFFAOYSA-N 817.510 20.855 30 30 KKEC biogenic CCCCCCCCCCCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O 100053203 OVJOCMMUDZDWMP-NYDDOVQGSA-N 599.806 5.921 30 30 KKEC CCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCCCCCCC 100121787 RQIKFACUZHNEDV-UHFFFAOYSA-N 595.006 12.596 30 30 KKEC CCCCCCCCCCCC[C@H](Oc1ccc(O)c(C(C)(C)C)c1)C(=O)Nc1ccc(Cl)c(NC2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)[C@H]2/N=N/c2ccc(OC)c(OC)c2)c1 150345541 XCUBBBXGENOKTJ-QIPOKZJHSA-N 942.813 13.942 30 30 KKEC CCCCCCCCCCCCCCCc1cc(O[C@H](CC)C(=O)NC2=NN(c3c(C)cc(C)cc3Cl)C(=O)C2)ccc1S(=O)(=O)O 150387817 NTLDJLGEIMFHKZ-WJOKGBTCSA-N 690.347 8.861 30 30 KKEC C[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccc(Cl)cc4)n3-c3ccccc3)c2C#N)C1 8636899 HQZWKLZLITUOSH-MRXNPFEDSA-N 520.083 6.376 30 30 KKEC C=CCCCO[C@@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 100025199 IRSAWEJGUXIKAZ-HXBJCGEWSA-N 518.650 5.443 30 30 KKEC COc1c(C(C)(C)C)cc(/N=C/c2cc(Br)ccc2O)c(C)c1/N=C/c1cc(Br)ccc1O 3046851 GCYDUZWROYZKJB-HZUVFDMRSA-N 574.313 7.739 30 30 KKEC CCCCCCCC/C=C\CCCCCCCCO[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 78920235 GHVGZBRESGTIJT-CJTCOBCVSA-N 637.134 14.451 30 30 KKEC CCCCCCCCCCCCCCCCO[C@@H]1CCO[C@H](CCCCCCCCCCCCCCC)O1 137776062 QBAMRCAAKYOWDU-PXLJZGITSA-N 538.942 12.055 30 30 KKEC CCCCCCCCCCCCCCCCCCn1c(-c2ccc(NC(=O)CC(=O)c3ccccc3)cc2)nc2cc(S(=O)(=O)O)ccc21 150359141 ZCDJHOQJPIXSCQ-UHFFFAOYSA-N 687.947 10.423 30 30 KKEC CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC 196369688 AAXMCYUUKFLUMJ-TWDRBPDCSA-N 885.453 18.097 30 30 KKEC CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCCCC 261495739 DTALXLIWJFILFM-PPHCTRBVSA-N 951.471 18.422 30 30 KKEC endogenous,in-man Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O/N=C(/c1c(Cl)cccc1Cl)N1CCCC1 8616529 YGLXARVWSVAQBZ-HFTWOUSFSA-N 513.208 6.878 30 30 KKEC CCOC(=O)[C@]1(C#N)[C@H](c2ccccc2)C(c2ccc(Cl)cc2Cl)=NN1c1ccc([N+](=O)[O-])cc1 12340684 YAKVYAAFRMJZGZ-RDGATRHJSA-N 509.349 5.735 30 30 KKEC CCCCCCCCCC(C)(CCCCCCCCC)C(=O)OC[C@H](O)CNC[C@]1(C)C[C@H](N)CC(C)(C)C1 60258751 GIGKALGXBCPIBB-ZAPWPRAASA-N 552.929 8.312 30 30 KKEC CCCCCCCC/C=C\C=C/C=C\C=C/CCCC(=O)O[C@@H](C)c1cc(OC)c(OC)cc1[N+](=O)[O-] 103665152 WKZBLTIRGFQZJU-AAQLRZRGSA-N 513.675 8.362 30 30 KKEC CCCCCCCC(=O)O[C@H]1CO[C@H]([C@@H](CO)OC(=O)CCCCCCC)[C@@H]1OC(=O)CCCCCCC 142077353 YPSQXMOPHRARAQ-LPKQAODOSA-N 542.754 6.194 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCC[C@@H](CO)CCCCCCCCCCCCCCCCCCCC 111891038 JSIOIMBOKALMPC-SJARJILFSA-N 635.203 16.239 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@H](CO)[C@@H](O)[C@@H](O)CCCCCCCCCCCCCC 150353300 XNLFLZXNXQVPII-YJMBVNINSA-N 712.198 11.630 30 30 KKEC endogenous,in-man CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC 150353383 CWADAXBYZVSILE-DXQCBLCSSA-N 720.265 16.026 30 30 KKEC CCCCCCCCCCCCCCCCCCS[C@H]1C[C@@H](CC)CC[C@H]1SCCCCCCCCCCCCCCCCCC 223473796 PBJYUKDUFRLNCF-AOQBRIPDSA-N 681.322 16.923 30 30 KKEC CCCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C 118937942 MMTRTBFDFNRBQO-ANHDKODLSA-N 509.058 5.129 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 49878510 LQPINJBBNVSTDE-UHFFFAOYSA-N 510.851 10.429 30 30 KKEC endogenous,in-man CCCCCCCCCCCCCCCCCC(=O)OCCCOC(=O)CCCCCCCCCCCCCCCCC 100067639 UFASAALQMYZBEM-UHFFFAOYSA-N 609.033 12.986 30 30 KKEC CCCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC 150377771 UMTRNZBGMVQUMB-HIAMTPADSA-N 913.507 18.877 30 30 KKEC CCCCCCCCCCC[C@H](O)CNCCN(C)CCN(C[C@@H](O)CCCCCCCCCCC)C[C@@H](O)CCCCCCCCCCC 575171521 PJUYROACXJIHTE-KJFLPAQCSA-N 712.246 10.655 30 30 KKEC CCCCCCCC/C=C/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 217337621 OWTYWMJVQZQWFH-MFGBHIDYSA-N 679.171 14.757 30 30 KKEC CCCCC(=O)O[C@]1(C(=O)COC(C)=O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@H](OC(=O)C(F)(F)F)C[C@@]21C 263589203 GKEBOFIHEAHZCK-PPWGATLVSA-N 614.629 5.321 30 30 KKEC CCCCCCCCCCCC(=O)OC[C@@H]1C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2[C@H]1COC(=O)CCCCCCCCCCC 267330447 XLGZVOVFRJPMCJ-CUPYLDIDSA-N 560.904 10.213 30 30 KKEC C/C(=N\CCCNC1CCCCC1)[C@H](/N=N/c1ccc(-c2ccc(/N=N/[C@@H](C(=O)Nc3ccccc3)/C(C)=N/CCCNC3CCCCC3)c(Cl)c2)cc1Cl)C(=O)Nc1ccccc1 198031243 NEJSIFAPFQIQIP-JMTQEPBJSA-N 906.020 12.389 30 30 KKEC CCCCCCCCCCCCCCCC(=O)NC[C@H](N[C@@H](CNC(=O)CCCCCCCCCCCCCCC)N1CC1)N1CC1 137222023 XZGJNRRKUALFFZ-XPSQVAKYSA-N 662.105 9.054 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C2=NN(c3cccc(S(=O)(=O)O)c3)C(=O)[C@H]2CCC#N)cc1 150387238 JLUMGSZBJQCCCD-XIFFEERXSA-N 650.886 8.804 30 30 KKEC CCCCCCCCCCCCCC(=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 299754662 FDFRQMKAXPLXFL-RXQYHSCUSA-N 558.800 6.211 30 30 KKEC C/C(=N\CCCNC1CCCCC1)[C@@H](/N=N/c1ccc(-c2ccc(/N=N/[C@@H](C(=O)Nc3ccccc3)/C(C)=N/CCCNC3CCCCC3)c(Cl)c2)cc1Cl)C(=O)Nc1ccccc1 198031241 NEJSIFAPFQIQIP-GIHAJVLLSA-N 906.020 12.389 30 30 KKEC CCCCCCCCCCCC/C=C/CC[C@H](CCCCCCCCCCCCCCCCCCCCC)[C@H](O)C(=O)NCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O 2265384799 DAMLYUHJAAMPKB-OIALQCKGSA-N 960.385 8.147 30 30 KKEC C=COC[C@@H](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)F 111904220 XLLVATUSJHKQQF-YFKPBYRVSA-N 520.179 5.907 30 30 KKEC CC1=C(C)C(=Nc2c(C)c(C)c(-c3c(C)c(C)c(N=C4C(C)=C(C)C(=O)C(C)=C4C)c(C)c3C)c(C)c2C)C(C)=C(C)C1=O 223534744 YYKYDGAFYZAKCQ-UHFFFAOYSA-N 588.836 10.477 30 30 KKEC COc1ccc(C(O[C@H]2C[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2COP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150338739 JMABKCCHUAJFJE-AKWFTNRHSA-N 857.949 9.053 30 30 KKEC in-vitro COc1ccc(C(OC[C@H]2O[C@@H](n3cc(/C=C/C(=O)NCCNC(=O)C(F)(F)F)c(=O)[nH]c3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150663942 VDQSCXKQIATMHH-BARRARJGSA-N 938.938 6.319 30 30 KKEC COc1ccc(C[C@H]2NC(=O)/C=C/C[C@H]([C@H](C)[C@H]3O[C@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl 199305450 LSXOBYNBRKOTIQ-GIOKJAQSSA-N 669.215 5.124 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@H](C)N([C@H](C)COC(=O)CCCCCCCCCCCCCCCCC)[C@H](C)COC(=O)CCCCCCCCCCCCCCCCC 200272142 NPFNWEONNBSSQY-WQLPEFODSA-N 990.678 19.868 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)[C@@H](CCCCCCCCCCCC)c1ccccc1 137420363 XQJMWCNJOYHSJW-FAIXQHPJSA-N 615.064 12.920 30 30 KKEC CC=C1C(=O)[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@H]3[C@H](C)CCC(=O)OCc2ccccc2)[C@@]2(C)CC[C@H](O)C[C@H]12 2265328742 JKCADEBSFFPQJB-PFUPMVCNSA-N 506.727 6.901 30 30 KKEC CCCCCCCCCCCCCCCCC[C@H](O)[C@@H](CCCCCCCCCCCCCCCC)C(=O)OC 103822902 AZBYGKBIIOPZCG-XDSPJLLDSA-N 566.996 12.269 30 30 KKEC Oc1ccccc1/C=N\CC(C/N=C\c1ccccc1O)(C/N=C/c1ccccc1O)C/N=C/c1ccccc1O 105212872 AUGGJOPHYLIYTD-JGOCLACCSA-N 548.643 5.272 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](C[S@@](=O)[C@H](C)CCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC 223732522 GAQOHOMOCAKXDE-NQSANHOOSA-N 849.445 16.965 30 30 KKEC C=CC(C)(C)[C@@]12C[C@H]3C(=O)N4[C@@H](C[C@@]5(C(C)(C)C=C)c6ccccc6N[C@@H]45)C(=O)N3[C@@H]1Nc1ccccc12 84635600 VKEAHNPKYMHYJJ-CBYNOBLXSA-N 508.666 5.005 30 30 KKEC in-vitro CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=N\O)/C(=N/O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 263584353 QPNCOGYYNUSGOI-DGDXYMIUSA-N 588.833 8.802 30 30 KKEC N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)N2CCCN(c3nc4ccc(Cl)cc4s3)CC2)cc1 8618229 BMUSPYGVGOHQHB-UHFFFAOYSA-N 559.500 6.168 30 30 KKEC O=C1C(Br)=C[C@@H]2C(=C1Br)Oc1c(cc(Br)c(O)c1Br)[C@@]21OC(=O)c2ccccc21 150346296 QNBVLRSDRBOZKN-YBYGRFCBSA-N 647.895 5.808 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C\C(=O)OCCCCCCCCCCCCCCCCCCCCCC 150360482 STDUJGRYOCDXBT-HFDYVGAYSA-N 733.260 16.273 30 30 KKEC CCCCCCCC[C@H](CCC)O[C@H](Oc1cc(C(=O)O)cc(O[C@H](O[C@H](CCC)CCCCCCCC)c2ccccc2)c1O[C@@H](O[C@H](CCC)CCCCCCCC)c1ccccc1)c1ccccc1 2265362035 CFZOUUFXMNZBSZ-VDMZLUFXSA-N 993.464 19.425 30 30 KKEC CCCCCCCCCCCCCC[C@@H](O)C[N+](C)(C)CC[C@@H]([N+](C)(C)CC)[N+](CC)(CC)CCC 100077479 ITVVLXWNWRCYJD-ZWXJPIIXSA-N 514.948 7.594 30 30 KKEC CCCCCCCCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC 150633719 FDGZUBKNYGBWHI-UHFFFAOYSA-N 855.452 20.929 30 30 KKEC CC(=NN(C)c1ncc(C(F)(F)F)cc1Cl)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1 254291769 ACTPXPGTXXMDKH-UHFFFAOYSA-N 561.369 6.150 30 30 KKEC CCO[C@H]1C[C@H](c2ccc(C)cc2)C(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)=C(c2ccccc2)O1 223754931 LKPOLDNGZASYBY-QZTJIDSGSA-N 592.932 7.340 30 30 KKEC Cc1cc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(=O)N[C@H](C)c2ccccc2)C(C)(C)C)ccc1-c1ccccc1 255981001 JJHRUUKMPWUYIB-HAFIXEQPSA-N 557.735 5.905 30 30 KKEC CCCCCCCCCCCCc1ccc(S(=O)(=O)O)c(Oc2cc(CCCCCCCCCCCC)ccc2S(=O)(=O)O)c1 95851005 CLBUXKQURIRYQR-UHFFFAOYSA-N 666.987 10.899 30 30 KKEC CCCCCCCCCCCCOc1ccc(/N=N/c2ccc(OCCCCCCCCCCCC)c(C)c2)cc1 953013591 GORRFRHTJBMRGM-YMZYAJTMSA-N 564.899 13.010 30 30 KKEC CCCCCCCCCCCCCC(=O)OC[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCCCCCC 199046157 RXMQDANZMJVXHA-UZYVTAGHSA-N 763.019 5.108 30 30 KKEC O=C1O[C@H](C/C(=N/N=C(/C[C@H]2OC(=O)c3ccccc32)c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)c2ccccc21 95719301 UNXIQXFQZXIADY-JGSYXTDASA-N 590.548 6.300 30 30 KKEC CCC(=O)[C@@]1(C)O[C@H]1[C@H](C)C[C@@H](C)[C@H]1OC(=O)C[C@@]2(O)CC=C(C)[C@H](O2)/C(C)=C/CCC[C@@H](O[C@H]2C[C@@H](OC(=N)O)[C@H](O)[C@@H](C)O2)/C=C/[C@H](C)[C@H](O)[C@H]1C 2265381543 VROYMKJUVCKXBU-MQUTXDMKSA-N 763.966 5.589 30 30 KKEC CCCCCCCC/C=C/CCCCCCCC(=O)NCCNCCNC(=O)CCCCCCC/C=C/CCCCCCCC 111395085 GPLIMPUKYAQOSM-XPWSMXQVSA-N 632.075 10.883 30 30 KKEC COc1ccc(C(OC[C@@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 271776586 PGTNFMKLGRFZDX-QCJGIIFUSA-N 833.923 8.470 30 30 KKEC CC(C)(C)C1=CC(=C2C(=C3C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)C2=C2C(=O)c3ccccc3C2=O)C=C(C(C)(C)C)C1=O 100486391 ZTSYKAABROVZNW-UHFFFAOYSA-N 588.788 9.024 30 30 KKEC CCCCCCCCCCCCCCCCCCOC[C@@H](COC(=O)CCCCCCCCCCC)OCCCCCCCCCCCCCCCC 150346333 DITSJCRPKKTEMA-DYVQZXGMSA-N 751.319 16.595 30 30 KKEC COc1cc(/C=N/NC(=S)Nc2cc(Cl)ccc2Cl)ccc1OC(=O)c1ccc(Cl)c(Cl)c1 3131706 RNZMJMQLZVSYDH-LUOAPIJWSA-N 543.259 6.849 30 30 KKEC CCCCCCCCCCCCSc1c(OC(C)=O)c(OC(C)=O)c2ccccc2c1OC(C)=O 139057440 NENJPBSAVITEEW-UHFFFAOYSA-N 502.673 7.629 30 30 KKEC CCOCCNC(=O)/C(C)=C\C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)c(C/C=C(\C)CCC=C(C)C)c(O)c(CC=C(C)C)c5O[C@]431)C2=O 1774020766 HJJVIXXMFVHPER-PTQVRNBOSA-N 701.901 7.338 30 30 KKEC C=C1[C@@H]([C@@H](O)C[C@H](C)[C@H]2O[C@@]3(CCCCO3)CC[C@H]2C)O[C@@H]2CC[C@]3(CC[C@H](/C=C/[C@@H](C)[C@H]4CC(C)=C[C@@]5(O[C@@H](C[C@@](C)(O)C(=O)OCc6c7ccccc7cc7ccccc67)CC[C@H]5O)O4)O3)O[C@H]2[C@@H]1O 299803249 CYUMRMFBSVYOTM-VXKOYCKUSA-N 995.260 9.179 30 30 KKEC C=C[C@](C)(CC/C=C(\C)CCC=C(C)C)c1ccc(O)c(Oc2cc([C@](C)(C=C)CC/C=C(\C)CCC=C(C)C)cc(O)c2O)c1 5839893 SRYUFQNDYPIUQF-QLWILNQASA-N 626.922 12.429 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)NC1=NN(c2ccc(OCC)c(S(=O)(=O)O)c2)C(=O)C1 111392211 HFDAKMRRPSYKME-UHFFFAOYSA-N 565.777 6.760 30 30 KKEC CCCCCCCCCCC[C@H](O)CN(CCOCCOCCN(C[C@H](O)CCCCCCCCCCC)C[C@H](O)CCCCCCCCCCC)C[C@H](O)CCCCCCCCCCC 150338941 IFGATSAUKMGDOC-GCMLOWJNSA-N 941.606 14.751 30 30 KKEC CCCCCCCCCCCCOC(=O)/C=C\C(=O)O[Sn](CCCCCCCC)(CCCCCCCC)OC(=O)/C=C\C(=O)OCCCCCCCCCCCC 196003061 OWDPVSGEPJRRNV-NUJFUEHTSA-L 911.935 14.277 30 30 KKEC CCCCCCCCCCCCCCCCOc1ccc(-c2c(O)c(C)cc(O)c2[C@H](C)S(=O)(=O)c2ccc(OC)c(/N=N/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c2)cc1 198017769 QCDCGFUCERJMNZ-JSWHOTGNSA-N 839.112 12.352 30 30 KKEC CC(C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C 2265369557 FDSDTBUPSURDBL-UHFFFAOYSA-N 564.854 10.964 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCC 111415354 CARJGAHURMGKDU-UHFFFAOYSA-O 624.072 11.075 30 30 KKEC CCCCCCCCCCCCCCCCc1c(CCC)c(O)c(C)c2c1OC(=O)[C@@]2(O)c1ccccc1 111892745 QILVODCXXMOEFU-UUWRZZSWSA-N 522.770 8.832 30 30 KKEC CCCCCCCCCCCC(=O)OCCS[Sn](CCCCCCCC)(CCCCCCCC)SCCOC(=O)CCCCCCCCCCC 195916146 MFZHVLHZBVYAEJ-UHFFFAOYSA-L 864.029 15.544 30 30 KKEC CCCCCCCCCCCC[Sn](CCCCCCCCCCCC)(OC(=O)/C=C\C(=O)OCC)OC(=O)/C=C\C(=O)OCC 198021214 JXBYJBIZKJAFKV-DERJAXIWSA-L 743.611 9.595 30 30 KKEC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)ON(Cc1c(F)cccc1Cl)Cc1c(F)cccc1Cl 8616592 LROWHOOTCLUNCM-UHFFFAOYSA-N 587.237 8.708 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC 150646793 WIWNPEDDOAMGGM-UHFFFAOYSA-N 781.301 14.688 30 30 KKEC COc1ccc(N=Cc2cc(-c3ccc(S(C)(=O)=O)cc3)n(-c3cc(OC)ccc3OC)c2C)cc1 263630880 GUPZFHNMXCQURG-UHFFFAOYSA-N 504.608 5.633 30 30 KKEC COCOc1c(OC)c(C)cc2c1[C@@H]1[C@@H]3[C@@H]4SC[C@]5(NCCc6c5[nH]c5ccc(OC)cc65)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C 2332241363 KICNXVAUQKOPAC-ZGHBZERSSA-N 837.952 5.040 30 30 KKEC CCc1cc2c(cc1C(=O)CSc1nsc(SCC(=O)c3cc4c(cc3CC)C(C)(C)CCC4(C)C)c1C#N)C(C)(C)CCC2(C)C 95742770 HBJKPBYZTSPIFU-UHFFFAOYSA-N 687.053 10.788 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(/N=C/N(CC(C)C)CC(C)C)nc(OC(=O)N(c5ccccc5)c5ccccc5)nc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 150343986 GFFBTUIDURDYLV-RJLCOOHDSA-N 904.081 10.112 30 30 KKEC C=C1[C@@H](O)[C@@H]2O[C@@]3(CC[C@H](/C=C/[C@@H](C)[C@H]4CC(C)=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)OCc6c7ccccc7cc7ccccc67)CC[C@H]5O)O4)O3)CC[C@H]2O[C@H]1[C@@H](O)C[C@H](C)[C@H]1O[C@@]2(CCCCO2)CC[C@H]1C 299803247 CYUMRMFBSVYOTM-QFRVODEFSA-N 995.260 9.179 30 30 KKEC C=C[C@](C)(CC/C=C(\C)CCC=C(C)C)c1ccc(O)c(Oc2cc([C@@](C)(C=C)CC/C=C(\C)CCC=C(C)C)cc(O)c2O)c1 5839902 SRYUFQNDYPIUQF-NTPVAPFSSA-N 626.922 12.429 30 30 KKEC Cc1cc(C)c(C(=O)NC(C)(C)C#Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(CC(C)(C)C(=O)O)c1 95742707 NRHMWKZBSKJWQJ-UHFFFAOYSA-N 527.505 6.554 30 30 KKEC COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccc(Cl)cc4)[nH]c(=O)c32)cc1 1035428 CSCWVRGQKLMHMC-OAQYLSRUSA-N 508.043 5.925 30 30 KKEC CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C[C@H](C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 575440619 XUQJJSBCLGNGSK-VYBRHMMMSA-N 520.758 6.422 30 30 KKEC CCCCCCCCCCCCCCCCCCOCC(COCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC 150634745 YEOQJOVGXZYQOZ-UHFFFAOYSA-N 849.552 20.189 30 30 KKEC C=C(C)C(=O)OC[C@H](COc1ccccc1)OC(=O)NC1CCC(CC2CCC(NC(=O)O[C@H](COC(=O)C(=C)C)COc3ccccc3)CC2)CC1 198029716 FQVDAWSEHNJSNW-BDGGUBIMSA-N 734.887 7.080 30 30 KKEC C=C(C)[C@@H]1CC[C@]2(C(=O)NCCN3C(=O)C=CC3=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 2265352376 XXLQJFKWLAXISL-WYNSFBPCSA-N 578.838 6.046 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](C)OC(=O)CCCCCCC/C=C\CCCCCCCC 100048448 UMHYVXGZRGOICM-QHUFLGAGSA-N 605.001 12.536 30 30 KKEC Cc1cc(Sc2nc(N[C@](C)(C#N)C(C)C)nc(Sc3cc(C)c(Cl)cc3Cl)n2)c(Cl)cc1Cl 8626712 IFLDVRCASKENNY-HSZRJFAPSA-N 573.402 8.755 30 30 KKEC CCCCCCCCCCCCCCCCCc1n[nH]c(=S)n1NC(=O)Nc1cccc(S(=O)(=O)O)c1 100114670 OREYIPDAVOBSOX-UHFFFAOYSA-N 553.795 7.377 30 30 KKEC O=[N+]([O-])c1ccc(O/N=C(/CNC(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 95660875 FEUZRDBDMFSFIU-GXVXDJONSA-N 558.594 6.868 30 30 KKEC COc1ccc2ccccc2c1CN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)[C@H](C)N(C(=O)c2ccc(C(=O)O)cc2)c2cc(C#N)ccc21 1848349940 IBRKWUQNLNDWMK-DFRLRCAJSA-N 719.795 5.741 30 30 KKEC FC1(F)C(F)(F)C(F)(F)[C@]2(F)C(F)(F)[C@](F)(C(F)(F)F)C(F)(F)C(F)(F)[C@@]2(F)C1(F)F 242464088 DVPQLHWKBCBNDB-ADNNCPOWSA-N 512.081 6.148 30 30 KKEC O=C1C(c2sc(N3CCCCC3)c(-c3ccccc3)c2-c2ccccc2)=C(O)/C1=C1\SC(=[N+]2CCCCC2)C(c2ccccc2)=C1c1ccccc1 150348784 DKKCWGTYRKDIEI-UHFFFAOYSA-O 717.980 11.131 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)OCCN1CCN=C1/C=C/CCCCCCCCCCCCCCC 111488808 GYSYZDKUDANYER-PJGVMAOKSA-N 615.044 12.319 30 30 KKEC CCCCCCCCCCCCCCCCCCOC(=O)C[C@@H](C)SCCCCCCCCCCCCC 111872465 TWFQLSGAOLZHLJ-UUWRZZSWSA-N 555.010 12.614 30 30 KKEC C=C(C)C(=O)OC[C@@H](COc1ccccc1)OC(=O)NC1CCC(CC2CCC(NC(=O)O[C@@H](COC(=O)C(=C)C)COc3ccccc3)CC2)CC1 198029722 FQVDAWSEHNJSNW-DPGCFNAZSA-N 734.887 7.080 30 30 KKEC CCCCCCCCCCCCCC[C@H](O)CN(CC[N@+](CC)(CCO)C[C@H](O)CCCCCCCCCCCCCC)C[C@@H](O)CCCCCCCCCCCCCC 256074847 VWASAJCGSZEDRE-HRVVCJHPSA-N 854.508 14.474 30 30 KKEC C/C=C/C(=O)C[C@@H]1CC[C@H](C)[C@H](C(=O)NC[C@H](O)[C@H](C)C(=O)NCCC[C@@H]2O[C@]3(CCC[C@H](CC[C@H](C)/C=C(\C)[C@@H](C)O)O3)CC[C@H]2C)O1 263589766 RKIXKDWEDHZIQD-LOHILNFASA-N 690.963 5.539 30 30 KKEC O=S(=O)(Nc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 95704659 VNESZGJNIAHBGB-UHFFFAOYSA-N 597.377 8.355 30 30 KKEC C=C1CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)C/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@H]2[C@@H](C)CCCC(C)C 575232246 HSMHKPFJPOTDCW-BIFTWHJVSA-N 560.772 5.536 30 30 KKEC CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@H]4C[C@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)C1(C)C 34064493 FTQDJVZNPJRVPG-HWPZYMPKSA-N 512.731 6.983 30 30 KKEC CCCCCCCCCCCCCCCCOC[C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1 97976210 DYABJLMZPKIOLY-QNGWXLTQSA-N 558.847 9.854 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC 150347970 PDDAEITXZXSQGZ-UHFFFAOYSA-N 933.582 19.797 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1OC[C@H](O)[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@H]1O 256073894 PPXRWADJRFKXFV-GSJVLKJMSA-N 697.095 11.085 30 30 KKEC CCCCCCCCCCCCCCCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 85598023 JDFCEOMVLWWUMP-LDIAVGPLSA-N 534.954 12.396 30 30 KKEC CCCCCCCCCCCC(=O)NCCNCCNCCNC(=O)CCCCCCCCCCC 103823748 TVBANASQCOWJTC-UHFFFAOYSA-N 510.852 6.240 30 30 KKEC CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO 106499081 DXFSRFBWOGMMJP-UHFFFAOYSA-N 578.872 6.356 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)N[C@@H]1[C@H](NC(=O)CCCCCCCCCCCCCCCCC)N(CCO)C(=O)N1CCO 238790399 UFEYYFQDZIFEEY-ZRKBJOGQSA-N 737.168 10.116 30 30 KKEC CS/C(=N\N=C\c1ccc(Cl)cc1)NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1 4622424 RDSFDYOHURXXCS-CCVNUDIWSA-N 584.070 6.304 30 30 KKEC N#Cc1c(OCC(F)(F)F)ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)c1OCC(F)(F)F 95660903 HTBRXSMOBSPZOJ-UHFFFAOYSA-N 523.238 5.548 30 30 KKEC CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC 103823290 PHVQRWNQGOIZLC-YZPCPXFJSA-N 550.953 11.799 30 30 KKEC Cc1oc2c(C)c3oc(=O)cc(C)c3cc2c1COCCOP(OCCC#N)N(C(C)C)C(C)C 43163761 DBDHKKULBPYUPD-UHFFFAOYSA-N 502.548 6.274 30 30 KKEC C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC 103822585 DCRGAFCIPVMICZ-UHFFFAOYSA-N 577.035 13.999 30 30 KKEC CCCCCCCCCCCCCCOc1ccccc1C(=O)[C@@H](Sc1nnnn1-c1ccccc1)n1cncn1 137669706 FSPJZDBJIZQXGQ-SSEXGKCCSA-N 575.783 7.508 30 30 KKEC CCCCCCCCCCCCCCCCCCOCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC 150352893 RLJUMVPEQJIHPS-UHFFFAOYSA-N 723.265 15.815 30 30 KKEC CCCCCCCCCCCC(=O)O[Sn](CCCCCCCC)(OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC 196002454 ZCVZSTMWOQNVHQ-UHFFFAOYSA-K 829.877 14.678 30 30 KKEC Cc1oc(C(C)(C)C)cc1-c1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 95704561 FYRVCSCLLZKXIO-UHFFFAOYSA-N 634.499 9.318 30 30 KKEC CCCCCCCCCCCCCCCCOCC(O)COCCCCCCCCCCCCCCCC 100061926 CSTYETQXRJUWCP-UHFFFAOYSA-N 540.958 11.343 30 30 KKEC CCCCCCCCCCCCCCC[C@H](OCC(C)(C)[C@H](O)C(=O)NCCCO)[C@@H](O)C[N+](C)(C)CCC 263584127 KJQQUCQHVFVKLK-OIFRRMEBSA-O 559.897 5.586 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C2=NN(c3cccc(S(=O)(=O)O)c3)C(=O)[C@@H]2CCC#N)cc1 150387236 JLUMGSZBJQCCCD-MGBGTMOVSA-N 650.886 8.804 30 30 KKEC CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC(=O)OCCO 585139102 ORMITEZVQRRABL-UHFFFAOYSA-N 582.951 10.788 30 30 KKEC CCCCCCCCCCCOP(OCCCCCCCCCCC)OCCCCCCCCCCC 103822647 UKPASDNOVTUNJT-UHFFFAOYSA-N 544.886 12.856 30 30 KKEC CCCCCCCCCCCCCCCCCCN(C(=O)c1ccc2ccccc2c1O)c1cc(C(=O)OC)cc(C(=O)OC)c1 111392126 XOWCGAANUVRYOR-UHFFFAOYSA-N 631.854 10.027 30 30 KKEC COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(NC(C)=O)nc3=O)[C@H](F)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150354833 CNFKJHKDSRXNFL-SBLQFOQASA-N 789.842 7.124 30 30 KKEC C=CC(=O)OCCC(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)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F 150371477 YVLOLDWQUHHGGU-UHFFFAOYSA-N 768.198 9.292 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](n3c(Br)nc4c(=O)[nH]c(/N=C/N(C)C)nc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150345606 DPMKOTCSDJUGJE-JXFDYHEJSA-N 903.816 8.078 30 30 KKEC CSc1c(C#N)c(-c2cccs2)nn1CNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 1037394 ANGBBPVMIBKSQB-UHFFFAOYSA-N 505.469 6.022 30 30 KKEC C1=CC(=C(c2ccc(Nc3ccccc3)cc2)c2ccc(Nc3ccccc3)cc2)C=CC1=Nc1ccccc1 31622262 MIIMIZNJMPQNKO-UHFFFAOYSA-N 515.660 9.874 30 30 KKEC in-vitro Cc1c[nH]c2c1[C@@]13C[C@H]1CN(C(=O)c1cc4cc(NC(=O)c5cc6ccccc6[nH]5)ccc4[nH]1)C3=CC2=O 100809132 KSEVSZOOMUWSRV-PBYQXAPXSA-N 501.546 5.032 30 30 KKEC Oc1c(Br)cc(Br)cc1/C=N/c1ccc(Sc2ccccc2)nc1Sc1ccccc1 95704635 WGLCOVGRIPQOCD-JFLMPSFJSA-N 572.347 8.365 30 30 KKEC COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(O)nc(NC(=O)C(C)C)nc43)[C@@H](OC)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 271775106 IRRDHRZUOZNWDJ-NBPKJDDFSA-N 869.957 7.726 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CC)OC(=O)CC 100308272 OCYWSQCIAYHRRU-MUUNZHRXSA-N 526.799 8.627 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCC(=O)NCCN(CCC#N)CCNC(=O)CCCCCCCCCCCCCCCCCCCCC 150390469 CTJCAXHYNZCWLX-UHFFFAOYSA-N 801.387 15.078 30 30 KKEC CCCCCCCCCc1ccccc1O[Sn](CCCC)(CCCC)CCCC 196005399 AUUCFFBDPSCYHT-UHFFFAOYSA-M 509.407 9.704 30 30 KKEC COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)[C@@](C)(N[C@@H](C)c2ccccc2)C(=O)O)cc1OC 604936953 MNPIKLFVVJCYEE-KIQDOVCISA-N 603.760 5.631 30 30 KKEC CCCCCCCCCCCCCCCCCCN1C(=O)[C@H]2CC[C@@H]3[C@H]4[C@H](CC[C@@H](C1=O)[C@H]24)S[C@@H]1CCCC[C@H]31 607730625 NCAMLNBWCAVCEG-SAAYGOCNSA-N 571.956 9.960 30 30 KKEC CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)CN(CCN(C)C)Cc2ccc(Cl)cc2)CC1=O 669367200 CVSNBOABZIJTLI-BVALQDSWSA-N 807.557 9.666 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@]1(CO)COC(CCCCCCC/C=C/CCCCCCCC)=N1 111901649 BENOUNWWROPAGZ-NZFSMJPNSA-N 632.027 11.764 30 30 KKEC CCCCCCCC[Sn](CCCCCCCC)(CCCCCCCC)OC(C)=O 195997465 HJNBKKMVQZKRNU-UHFFFAOYSA-M 517.427 9.577 30 30 KKEC CCCCCCCCCCCCCCO[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 585139027 ZKJCJOBODMKHLW-YZDWHRFGSA-N 583.042 13.114 30 30 KKEC Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1C=CC(=O)C=Cc1cc(C(=O)c2ccc(Cl)cc2Cl)cn1C 2265276488 LDCVXRWCOVTFQY-UHFFFAOYSA-N 586.302 7.735 30 30 KKEC CCCCCCCCCCCCCCCCCCOc1cc(-c2ccccc2)c(O)c(-c2ccccc2)c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in-vitro CCCCCCCCCCCCCC[C@H](O)CN(CC[N@+](CC)(CCO)C[C@H](O)CCCCCCCCCCCCCC)C[C@H](O)CCCCCCCCCCCCCC 256074849 VWASAJCGSZEDRE-PAWJYPFYSA-N 854.508 14.474 30 30 KKEC CCCCC(=O)O[C@]1(C(=O)COC(C)=O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](OC(=O)C(F)(F)F)C[C@@]21C 263589202 GKEBOFIHEAHZCK-DERYNCIRSA-N 614.629 5.321 30 30 KKEC CC(C)(C)c1ccc(-c2n[nH]c([C@@H](C(=O)O[C@@]3(C)C[C@@H](C(C)(C)C)C[C@@H](C(C)(C)C)C3)[C@@H](C#N)C(=O)O)n2)cc1 2265364153 KSGQLKGNUIEMCK-UJIMUFOMSA-N 550.744 6.888 30 30 KKEC CCCCCCCCCCCCCCOCCOCCOCCOC(=O)CCCCCCCCCCCCC 66075955 NNSTUHMKYNCMHO-UHFFFAOYSA-N 556.913 9.982 30 30 KKEC CCCCCCCCOc1ccc(OCc2nnc(-c3ccc(OCCCCCCCC)cc3)s2)cc1 95722800 HXRQRSDOUUIGAO-UHFFFAOYSA-N 524.771 9.263 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CCCCCC)CCCCCCCCCCC(=O)OC[C@H](CCCCCCCC)CCCCCCCCCC 95803353 XMFXBMLFOSSELI-CIEWLVHQSA-N 847.492 19.472 30 30 KKEC CCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCC 100056212 DYVHFPDDBMMBAX-BYYHNAKLSA-N 508.828 10.031 30 30 KKEC CCCCCCCC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)/C1=C\C=C\c1ccccc1OCC(=O)O 111874435 BEFLIKKIHRKGLG-NVMDDUPOSA-N 549.882 7.813 30 30 KKEC CCCCCCCCCCCCCCCCCC(=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 253533999 XHRPOTDGOASDJS-LUBQBNMASA-N 653.133 14.201 30 30 KKEC COc1ccc(C(OC[C@@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 271776582 PGTNFMKLGRFZDX-KUBBWXHVSA-N 833.923 8.470 30 30 KKEC COc1ccc(C(O[C@H]2C[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)O[C@@H]2COP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 97973877 OXUQZHDIUOKQGM-SALLYJDFSA-N 833.923 8.470 30 30 KKEC CCCCCCCC[C@H](CCCCCC)C(=O)OCC(C)(C)COC(=O)[C@@H](CCCCCC)CCCCCCCC 100297968 GZDPBJOBIHEIJR-HEVIKAOCSA-N 580.979 11.773 30 30 KKEC CCCCCCCCCCCCCCCC[C@H](CCCCCCCCCCCCCC)COC(=O)CCCCCCC 111899881 AYXOLCSDTLRHLJ-KDXMTYKHSA-N 593.078 14.469 30 30 KKEC COc1ccc(C(OCCOCCOCCOP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150355841 PEJGGZVVBQPTRG-UHFFFAOYSA-N 652.769 7.338 30 30 KKEC C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@H](O)C(C)(C)C(=O)OC(C)C)C[C@@H](O)C[C@@H]1O 4791689 AUMBXYDXKLLKEK-BGMQPCSBSA-N 500.720 5.658 30 30 KKEC in-man Cc1onc(-c2ccccc2)c1NC(=O)ON(Cc1cccc(C(F)(F)F)c1)Cc1cccc(C(F)(F)F)c1 8616517 TUJMGYYPEZPYCL-UHFFFAOYSA-N 549.471 7.854 30 30 KKEC CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)NC)cc1NC(=O)[C@@H](C(=O)C(C)(C)C)n1cncc1C(=O)OC 150388326 GIFUEPRVNOQDJA-WJOKGBTCSA-N 676.921 7.233 30 30 KKEC c1ccc(CN(Cc2ccccc2)c2ccc(B3OB(c4ccc(N(Cc5ccccc5)Cc5ccccc5)cc4)OB(c4ccc(N(Cc5ccccc5)Cc5ccccc5)cc4)O3)cc2)cc1 196154380 LJKDZXOIJDGMNL-UHFFFAOYSA-N 897.546 10.856 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)NC[C@@H](N[C@@H](CNC(=O)CCCCCCCCCCCCCCCCC)N1CC1)N1CC1 198018157 CGJREORNEFJEPA-ZRKBJOGQSA-N 718.213 10.615 30 30 KKEC O=C(Nc1ccc(Cl)cc1)ON/C(=N\c1ccc(OC(F)(F)F)cc1)c1c(Cl)cccc1Cl 3137809 WNKFPECUMCPIKL-UHFFFAOYSA-N 518.706 7.377 30 30 KKEC C=CCn1c(CSc2nc(C)cc(C)n2)nnc1SCC(=O)Nc1cc2oc3ccccc3c2cc1OC 2336158 WDMUKHQSDBRMEN-UHFFFAOYSA-N 546.678 5.802 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)CCCCCCCCCCCCCCC 97977985 NWERZHCPHDHUMO-OCQXTOTRSA-N 680.200 13.688 30 30 KKEC in-vitro CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC 150344928 IBKKMFMBXQARGV-UHFFFAOYSA-N 697.051 11.148 30 30 KKEC CCCCCCCCCCCC[C@H](Oc1ccc(O)c(C(C)(C)C)c1)C(=O)Nc1ccc(Cl)c(NC2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)[C@@H]2/N=N/c2ccc(OC)c(OC)c2)c1 150345537 XCUBBBXGENOKTJ-DOZZGWTHSA-N 942.813 13.942 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCC)CCCCCCCCCCC(=O)OC[C@@H](CCCCCC)CCCCCCCC 150350197 YGERJSGCMKZWEK-LOYCUKJKSA-N 791.384 17.912 30 30 KKEC CCCCCCCC[Sn](CCCCCCCC)(OC(C)=O)O[Sn](CCCCCCCC)(CCCCCCCC)OC(C)=O 196582483 PWFYHTTWTFQSLE-UHFFFAOYSA-L 824.405 12.456 30 30 KKEC CCCCCCCCCCCC(=O)NC[C@@H](N[C@H](CNC(=O)CCCCCCCCCCC)N1CC1)N1CC1 142229066 VEEJBJMULADAKI-KYJUHHDHSA-N 549.889 5.934 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCCCCCCCCCCCC 150345060 YBRJTUFWBLSLHY-UHFFFAOYSA-N 683.112 12.629 30 30 KKEC CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC[C@](O)(C(=O)CCCCCCCCCCCCCCCCC)[C@@H](O)CO 223663284 KVLYWDDONDKTBY-GCNOLGMHSA-N 631.039 11.437 30 30 KKEC C=C1O[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 95725709 DUIVQXUKNFVVQW-UNMGZEBXSA-N 578.573 5.390 30 30 KKEC CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)/C=C/C(=O)O 150666032 XWKBYMQTSGGZLW-JHXFDKLPSA-O 720.902 7.703 30 30 KKEC CCCCCCCCCCCC(=O)OCCS[Sn](CCCC)(SCCOC(=O)CCCCCCCCCCC)SCCOC(=O)CCCCCCCCCCC 195751197 GXGIHTPVCOYQKU-UHFFFAOYSA-K 954.132 15.317 30 30 KKEC CCCCCCCCCCN(CCCCCCCCCC)S(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)N(CCCCCCCCCC)CCCCCCCCCC)ccc1-2 95742897 VVHCIWXIONECJI-UHFFFAOYSA-N 885.463 15.802 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC[C@@H](O)CCCCCCCCC 100308298 IGBQVHZKDCXCLW-KDXMTYKHSA-N 609.077 13.584 30 30 KKEC COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(O)nc3=O)[C@@H](OC)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 504462491 UVUOJOLPNDCIHL-NVAMGVEXSA-N 760.825 6.548 30 30 KKEC O=P(O)(O)OCCC(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)C(F)(F)C(F)(F)C(F)(F)F 150383699 ROUGOWJCVFOXHO-UHFFFAOYSA-N 744.122 8.036 30 30 KKEC CSc1nc(Sc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n[nH]2)cc(Sc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n[nH]2)n1 95703724 JKYWPZWZTJZXEG-UHFFFAOYSA-N 748.604 9.146 30 30 KKEC CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCC(=O)OC[C@H](O)COC(=O)CCCCCCC/C=C/CCCCCCCC 150387268 ARLXGBZNBMODOR-DBEODOFWSA-N 823.206 11.516 30 30 KKEC CCCCCCCC[Sn](CCCCCCCC)(SCCC(=O)OC[C@@H](CC)CCCC)SCCC(=O)OC[C@H](CC)CCCC 195914536 AABSCORIAJETCY-FMGGDNQFSA-L 779.867 12.915 30 30 KKEC CN(CC(=O)O)C[C@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F 198017283 MKLVTMHFPWJJQW-RXMQYKEDSA-N 615.227 5.399 30 30 KKEC CCCCCCCCCCCCCCCCCCCCN1/C(=C/C=C/C2=[N+](CCCCCCCCCCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21 150385640 BYUCLCWZUXJMBM-UHFFFAOYSA-N 890.547 20.384 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85556615 NXASLICYTANYBI-OQHNRNOKSA-O 733.045 11.020 30 30 KKEC endogenous,in-man CCCCCCCCCCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)CCCCCCCCCC)CC[C@@H]12 100090982 PWQIMJUJIMPDSQ-OBRFQGJBSA-N 608.948 11.422 30 30 KKEC CCCCCCCCCCCCOC(=O)C[C@](O)(CC(=O)O)C(=O)OCCCCCCCCCCCC 100119003 OXWYVKBPHCCYMO-SSEXGKCCSA-N 528.771 7.511 30 30 KKEC CCCCCCCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC 100309384 RRZCFXQTVDJDGF-UHFFFAOYSA-N 599.019 11.769 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](n3cc4cc(C)[nH]c4nc3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150663950 FWLUZTXCSZBURX-CWXYRQPOSA-N 767.864 8.008 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@@H](O)CCCCCCCCCCCCCCC 263589719 PZGGVRFULLAFKR-RSTBNBMTSA-N 892.266 6.216 30 30 KKEC CCCCCCCCCCCCCCCC=CC(=O)N(O)CCCC[C@H](NC(=O)[C@@H]1COC(=C2C(=O)C=CC=C2C)N1)C(=O)O[C@H](CC)[C@@H](C)C(=O)N[C@@H]1CCCCN(O)C1=O 2265369529 AJNSBBWGTPIBLK-DZNQCFDBSA-N 870.142 7.026 30 30 KKEC C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC 97975602 RJOVJTTUBQJLEI-VSOBFVAPSA-N 776.021 5.070 30 30 KKEC CCCCCCCCCCCCCCCCOC(=O)C[C@H](C(=O)OCCCCCCCCCCCCCCCC)S(=O)(=O)O 100055355 OXRYBCLZADTRDD-UUWRZZSWSA-N 647.016 10.682 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC 196002723 CHUXJFIWYUUSDJ-UHFFFAOYSA-L 912.111 18.759 30 30 KKEC O=C(c1c(F)cccc1F)N(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc2ccccc2s1 2151929 BEBJDHSCXRYBOV-UHFFFAOYSA-N 502.386 7.591 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OCN(COC)c1nc(N(COC)COC)nc(N(COC)COC)n1 111413452 KQVFVDOZFFPYHG-UHFFFAOYSA-N 642.883 6.073 30 30 KKEC CCCCCCCCCCCCCCCCCCN1C(=O)N(CCCCCCCCCCCCCCCCCC)[C@@H](O)[C@@H]1O 111904862 SCNNOKZJJRXMQA-UWXQCODUSA-N 623.064 11.884 30 30 KKEC CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCO[C@H](COCCCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 198892119 ZALIDSBNRKDQRW-RUUPELOSSA-O 755.139 12.855 30 30 KKEC Cc1ccc(C(=O)ON=C(c2cc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(F)cc3)c2C)C(F)(F)F)cc1 254762892 SLPKGMIVGQYKSH-UHFFFAOYSA-N 558.553 6.427 30 30 KKEC CCOC(=O)[C@@]1(C#N)[C@H](c2ccccc2)C(c2ccc(Cl)cc2Cl)=NN1c1ccc([N+](=O)[O-])cc1 12340685 YAKVYAAFRMJZGZ-RCZVLFRGSA-N 509.349 5.735 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C 100094984 MNAKZOVRDUDCTC-UHFFFAOYSA-N 593.078 14.469 30 30 KKEC Cc1c(C(=NOC(=O)c2cccc(C(F)(F)F)c2)C(F)(F)F)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1 254392175 RERGTTZJEJJTFU-UHFFFAOYSA-N 612.523 7.138 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@]1(CO)COC[C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC)[C@H]1O 256071838 FTTUXMDJGRNMLP-VRYMMOPPSA-N 755.175 10.944 30 30 KKEC COc1c(C(C)(C)C)cc(/N=C/c2cc(Cl)cc(Cl)c2O)c(C)c1/N=C/c1cc(Cl)cc(Cl)c1O 3046844 MBIDGQLEIRGEGM-PHBQLMGTSA-N 554.301 8.827 30 30 KKEC CCCCCCCCCc1ccc(OP(Oc2ccc(CCCCCCCCC)cc2)Oc2ccc(C(C)(C)c3ccc(O)c(C(C)(C)C)c3)cc2C(C)(C)C)cc1 95803292 GVCIJKWSBDKBJP-UHFFFAOYSA-N 809.169 16.663 30 30 KKEC CCCCCCCCCCCC(=O)OC[C@@H]1[C@H](COC(=O)CCCCCCCCCCC)C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12 267330446 XLGZVOVFRJPMCJ-BLLRXEKASA-N 560.904 10.213 30 30 KKEC CCOC(=O)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1B1OC(C)(C)C(C)(C)O1 575625141 YDWSUOPMCHMPPT-UHFFFAOYSA-N 508.427 5.199 30 30 KKEC CCCCCCCCCCNS(=O)(=O)c1ccccc1/N=N/c1c(N)ccc2cc(S(=O)(=O)O)cc(O)c12 111484710 BRIXFSJPRLWHBH-QVIHXGFCSA-N 562.714 6.209 30 30 KKEC C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](N6CCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1 206466475 LBWBPSXAJLSPRH-VZEONJFQSA-N 513.787 5.171 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@]1(CO)COC[C@@](CO)(COC(=O)CCCCCCCCCCCCCCCCC)C1O 150644802 FTTUXMDJGRNMLP-GSVOJQHPSA-N 755.175 10.944 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)O[C@@]1(CCCC[C@]2(OC(=O)CCCCCCCCCCCCCCCCC)C3=N[C@@]2(CO)CO3)C2=N[C@@]1(CO)CO2 238790243 CLNNXECQDLFEGY-SIAPTGDMSA-N 845.260 11.981 30 30 KKEC CCCCCCCCCCP(CCCP(CCCCCCCCCC)[C@@]1(C(C)C)C=CC=CC1(C)C)c1ccccc1 263584077 JKYLQPDWEMJELW-QQCYDSABSA-N 612.948 13.494 30 30 KKEC CCCCCCCCCc1ccc(O[P@@](=O)(Oc2ccccc2)Oc2ccc(C(C)(C)c3ccccc3)cc2)cc1 95704270 ZVHRVMIVTOBKHR-VQJSHJPSSA-N 570.710 10.951 30 30 KKEC CCCCCCCCCCCC[C@@H](Oc1ccc(NS(=O)(=O)CCCC)cc1)C(=O)Nc1cc(O)c(NC(=O)c2ccccc2)cc1Cl 150345309 NEKBHBOLMRWRBT-PGUFJCEWSA-N 700.342 9.537 30 30 KKEC C=C(C)C(=O)OCCC(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)C(F)(F)C(F)(F)C(F)(F)F 150386796 LFEGLDRNIDJMKB-UHFFFAOYSA-N 732.218 9.046 30 30 KKEC CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)[C@@H](O)/C=C/CCCCCCCCCCCCC 97978650 MUOHCZJDMNPDLS-IUBNMVLISA-O 776.117 11.407 30 30 KKEC in-vitro CCCCCCCCCCCCCCCCCC(=O)/N=c1/cc2oc3cc(N(CC)CC)ccc3nc-2c2ccccc12 100095008 MYWBZQJIXVRCJC-RSHGFABKSA-N 583.861 10.621 30 30 KKEC CCCCCCCCCCCCCCCC(=O)OC[C@H]1CO[C@@H](CCCCCCCCCCCCCCC)O1 137825657 AVXDNDYYTSRSJJ-QWOOXDRHSA-N 552.925 11.234 30 30 KKEC COCCO[C@@H]1[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1cc(C)c(=O)[nH]c1=O 150345996 YFRRKZDUDXHJNC-KZQAAKLLSA-N 818.905 6.461 30 30 KKEC CCCCCCCC[Sn](CCCCCCCC)(OC(=O)/C=C\C(=O)OC(C)C)OC(=O)/C=C\C(=O)OC(C)C 198022531 PNULSRPGOXFEHF-DERJAXIWSA-L 659.449 7.252 30 30 KKEC CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OCCCCCCCCCCCCCCCC 263584028 IGGLYZZYEWHJFP-IARQOZKNSA-O 767.106 12.158 30 30 KKEC CCCCCCCCCC(=O)OC1(c2ccc(Br)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1 8214507 ZINCPWWBSRSXBH-UHFFFAOYSA-N 574.575 8.226 30 30 KKEC in-man CCCCCCCCCCCCCCOC(=O)CS[Sn](CCCC)(CCCC)SCC(=O)OCCCCCCCCCCCCCC 195918376 JVVULFHXDXRODO-UHFFFAOYSA-L 807.921 13.984 30 30 KKEC Cc1c(C#N)c(Sc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2cccc(C(F)(F)F)c2)nc2ccccc12 95703708 UPOBWNVQHFJMOE-UHFFFAOYSA-N 543.618 8.130 30 30 KKEC CCCCCCCC/C=C/CCCCCCCC(=O)OCCN(CCO)CCOC(=O)CCCCCCC/C=C/CCCCCCCC 111411299 LKJAFAGFOFGLLS-XPWSMXQVSA-N 678.096 11.442 30 30 KKEC CCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)C[C@@H](C)O 82184407 NMAPZVTXYIRODR-RRHRGVEJSA-N 595.118 13.337 30 30 KKEC CCCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCCCCCCCC 100121764 YKRHAKBRUIVEOW-UHFFFAOYSA-N 623.060 13.376 30 30 KKEC CCCCCCCCCCCC[Sn](CCCCCCCCCCCC)(OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC 196005052 MBPHIRCSMZIBOE-UHFFFAOYSA-L 856.003 17.199 30 30 KKEC CN(CC(=O)O)C[C@@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F 198017291 MKLVTMHFPWJJQW-YFKPBYRVSA-N 615.227 5.399 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)NCCN(CCC#N)CCNC(=O)CCCCCCCCCCCCCCCCC 150390558 FKQHSBAADFHUQW-UHFFFAOYSA-N 689.171 11.958 30 30 KKEC CCCCCCCCCCCCCCCC(=O)NC[C@@H]1O[C@H](OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@H](O)[C@@H](O)[C@@H]1O 504680624 FQQGDOIXTUYSNI-KPDSYIFTSA-N 968.496 13.826 30 30 KKEC biogenic C(=N/c1ccc(CCc2ccc(/N=C/c3ccc(-c4ccccc4)cc3)cc2)cc1)\c1ccc(-c2ccccc2)cc1 2584521 XNXQAVXJEAMMQF-ZOZONKMWSA-N 540.710 10.307 30 30 KKEC COc1ccc(NC(=O)O/N=C(/Nc2ccc(OC(F)(F)F)cc2)c2c(Cl)cccc2Cl)cc1 12369973 SBPNJUVGJBTILB-UHFFFAOYSA-N 514.287 6.923 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](n3cc(OC(=O)c4ccccc4)c(NC(=O)c4ccccc4)nc3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150345699 POMAKSHEIFXTRZ-BFHGYKOGSA-N 954.030 9.689 30 30 KKEC CC#Cc1cn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)[C@@H](O)[C@H]2OC)c(=O)nc1/N=C/N(CC(C)C)CC(C)C 299803231 BWPPZLPVFIPDCE-ZRXZFXOISA-N 736.910 6.188 30 30 KKEC CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCC)OCCCCCCCCCCCCCCCC 150346334 DITSJCRPKKTEMA-QSCHNALKSA-N 751.319 16.595 30 30 KKEC Cc1ccccc1/N=C1\C=C/C(=C(\c2ccc(Nc3ccccc3C)c(S(=O)(=O)O)c2)c2c(C)n(C)c3ccccc23)C=C1S(=O)(=O)O 206405564 XZRYPBCYUKJUDR-NONYTHBGSA-N 679.820 8.010 30 30 KKEC 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 504659094 JPYYWXPAHJBKJX-IPQMALAFSA-N 522.638 5.239 30 30 KKEC N#Cc1c(OCC(F)(F)F)ccc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1OCC(F)(F)F 95660899 VBWDDTXHZDETHX-UHFFFAOYSA-N 554.287 6.730 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1OC[C@H](O)[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@@H]1O 256073906 PPXRWADJRFKXFV-WZIOGPPVSA-N 697.095 11.085 30 30 KKEC CCCCCCCCCCCCCCCCCCOCOCCCCCCCCCCCCCCCCCC 111487235 WXZWIPLBXXXGGI-UHFFFAOYSA-N 553.013 13.500 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OCCOCCOc1ccccc1CCCCCCCCC 111902398 UOPBRKAGOWPWKP-UHFFFAOYSA-N 574.931 11.180 30 30 KKEC C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(O)(CCCC)CCCC)C[C@@H](O)C[C@@H]1O 96336976 ANJWCUOTPXGMEY-HGYYWUSTSA-N 500.808 8.045 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)NCCN(CCNC(=O)CCCCCCCCCCCCCCCCC)C(C)=O 103831939 VCQYHVFEMBIZQT-UHFFFAOYSA-N 678.144 11.590 30 30 KKEC CS/C(=N\N=C\c1ccccc1)NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1 6059198 KMIFHYWPFYXVCA-JFLMPSFJSA-N 549.625 5.651 30 30 KKEC CCCCCCCCCCCCCCc1cc(Cl)ccc1OCC(=O)Nc1cc(Cl)c(C)c(Cl)c1O 111891409 MZNYXIHEQCYBRR-UHFFFAOYSA-N 557.002 9.922 30 30 KKEC O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl 150338967 SZVGIJOITCPDPM-UHFFFAOYSA-N 632.594 6.313 30 30 KKEC CCCCCCCCCCCCC/C=C/C[C@@](O)(COC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C 199650990 NHIRDXWQSSDYAX-FRFVURMDSA-N 641.937 10.856 30 30 KKEC O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cc(-c2ccco2)nn1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1 95704559 OGUSOEJIESWPES-UHFFFAOYSA-N 564.364 7.713 30 30 KKEC CC1=NC(=[N+](Cc2ccccc2)Cc2ccccc2)S/C1=C1/C(=O)C(c2sc(N(Cc3ccccc3)Cc3ccccc3)nc2C)=C1O 150343465 SPTQFSUBSPXQFD-UHFFFAOYSA-O 667.880 8.741 30 30 KKEC CC(=Nc1cc(C)cc(C)c1)N(C)CCN(Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 254764333 KMOCVQOVHGTNGM-UHFFFAOYSA-N 562.614 6.103 30 30 KKEC CCCCCCCCCC(C)(CCCCCCCCC)C(=O)OC[C@H](O)CNC[C@@]1(C)C[C@H](N)CC(C)(C)C1 60258757 GIGKALGXBCPIBB-QSCLJHCWSA-N 552.929 8.312 30 30 KKEC CCCCCCCCCCCCCCCC(=O)OC[C@@]1(O)C[C@@]23CC[C@@H]4c5ccoc5CC[C@@]4(C)[C@@H]2CC[C@@H]1C3 139895678 DGPMHJKMSANHDM-SMDVAALKSA-N 554.856 9.672 30 30 KKEC CCCCCCCCCCCC/C=C/C=C/OP(=O)(O)O/C=C/C=C/CCCCCCCCCCCC 148587436 LTAALYVRXZBFCG-UIDVGTBJSA-N 538.794 11.882 30 30 KKEC CCCCCCCCCCCCCOC(OCCCCCCCCCCCCC)OCCCCCCCCCCCCC 100310737 JBNCQQVJICVAHS-UHFFFAOYSA-N 611.093 14.253 30 30 KKEC 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)c1ccnc2ccc(OC)cc12 242522396 IQMKPBFOEWWDIQ-ZBDMAUNQSA-N 594.625 7.205 30 30 KKEC O=C(Nc1ccc(Cl)cc1)C(N=Nc1ccc(Cl)c(Cl)c1)=NNc1ccc(Cl)c(Cl)c1 2265278931 AUDGLMMVURLJQL-UHFFFAOYSA-N 515.615 8.102 30 30 KKEC CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](CO)NC(=O)[C@@H](O)CCCCCCCCCCCCCCCC 97977952 ZNZKGWLGVHSOIV-XCCCYABMSA-N 581.967 9.314 30 30 KKEC CCCCCCCCCCCCNC(=O)CCSCCC(=O)NCCCCCCCCCCCC 105229095 OGZYGXNNROAPTD-UHFFFAOYSA-N 512.889 8.574 30 30 KKEC CCCCCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCO)cc1 111884752 DBYCHBRPJCNLSN-UHFFFAOYSA-N 570.808 5.621 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](c3cnc(/N=C/N(C)C)[nH]c3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150346366 QXRSTXQTKUQHPR-IWXRBAEGSA-N 784.895 7.508 30 30 KKEC in-vitro COc1ccc(N=CC2=C(Sc3ccc(C)cc3)c3cc(-c4ccccc4)n(-c4ccc(OC)cc4)c3CC2)cc1 254352336 UNBPAODRDBBHIY-UHFFFAOYSA-N 556.731 9.322 30 30 KKEC Clc1ccccc1/C=N/c1ccc2c(c1)C(c1ccccc1)=Nc1ccc(/N=C/c3ccccc3Cl)cc1C(c1ccccc1)=N2 8398588 KMWXTNOAYMLPEX-BVXIXYSTSA-N 633.582 11.146 30 30 KKEC FC(F)(F)c1cc(-c2noc(-c3cc(-c4ccccc4Cl)oc3C(F)(F)F)n2)cc(C(F)(F)F)c1 95704598 CGCFVNOATNBLNM-UHFFFAOYSA-N 526.742 8.373 30 30 KKEC CCCCCCCCn1c(C)c([C@]2(c3ccc(N(CC)CC)cc3OCC)OC(=O)c3cccnc32)c2ccccc21 100401729 NLCOOYIZLNQIQU-BHVANESWSA-N 567.774 8.412 30 30 KKEC CCCCCCCC[Sn](CCCCCCCC)(OC(=O)C[C@@H](C)CC(C)(C)C)OC(=O)C[C@H](C)CC(C)(C)C 196005282 MSGARTJEYPEKJX-RJRQEHNHSA-L 659.625 11.161 30 30 KKEC CCCCCCCCC[C@H](O)[C@H](O)[C@@H]1CC[C@H]([C@@H]2CC[C@H]([C@@H](O)CCCCCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1 256476843 VODBAMRAIJWVTO-WIDHQNLQSA-N 622.928 7.858 30 30 KKEC CCCCCCCCCc1ccccc1OP(OCCCCCCCC(C)C)Oc1ccccc1CCCCCCCCC 141783776 TWKPHFNTDDVUQB-UHFFFAOYSA-N 626.947 13.971 30 30 KKEC CCCCCCCC[Sn](CCCCCCCC)(OC(=O)C[C@@H](C)CC(C)(C)C)OC(=O)C[C@@H](C)CC(C)(C)C 196005276 MSGARTJEYPEKJX-RIONXHBJSA-L 659.625 11.161 30 30 KKEC CC(=O)O[C@H]1[C@H](C)C(=O)[C@@]23C[C@H](C)[C@H](OC(=O)c4ccccc4)[C@]2(/C=C(\C)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]2[C@@H]1C2(C)C)O3 2265381395 PVQWQBSXFQIGJA-QELIXCEKSA-N 720.815 6.580 30 30 KKEC C=C(C)c1ccccc1CC[C@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 103756112 LLGQICNFACCGPR-DNMUBJEDSA-N 568.182 9.754 30 30 KKEC in-vitro CC1(C)[C@@H](C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)CC[C@]1(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 150362077 VPEPXOMYWDUPOA-XLKFXECMSA-N 828.372 9.399 30 30 KKEC CC(C)CO[C@@H]1C[C@H](c2ccccc2)C(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)=C(c2ccccc2)O1 223754637 GJYSYEHCVSPTGM-MOPGFXCFSA-N 606.959 7.668 30 30 KKEC C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 575440626 YJEJKUQEXFSVCJ-KVEWRNJRSA-N 584.838 8.141 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4cncnc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 97974352 XMLXGCMUAVWROJ-BCVNGPOBSA-N 738.826 7.801 30 30 KKEC CCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(B3OCCCO3)ccc2-c2ccc(B3OCCCO3)cc21 196293969 UUBYUEHUVKVOBO-UHFFFAOYSA-N 670.637 10.839 30 30 KKEC Cc1oc2c(C)c3oc(=O)cc(C)c3cc2c1COCCCCCCOP(OCCC#N)N(C(C)C)C(C)C 101073988 VBVUJRRJLYZYNP-UHFFFAOYSA-N 558.656 7.834 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCCCCCCCCCCCCCC 111899169 RYKFSMIRUPPZBJ-UHFFFAOYSA-O 594.090 12.312 30 30 KKEC Cc1cc2c(C(C)C)c(O)c(O)c(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)c2c1O 150350509 RISGEJUOOUJGGS-GWJAOTRBSA-N 889.022 9.854 30 30 KKEC CCCCCCCCCc1ccccc1OC(=O)CCCCC(=O)Oc1ccccc1CCCCCCCCC 111867862 NECICMYQQDSCJO-UHFFFAOYSA-N 550.824 10.344 30 30 KKEC CO/C1=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(OC)C[C@@H](OC(=O)/C=C/C(=O)NC3=C(O)CCC3=O)[C@@H](C)[C@@H](C(C)C)O2)OC1=O 263584329 PZUWLJPPTRCBLM-GXGGIWSJSA-N 830.025 5.703 30 30 KKEC CC(C)C1=C2[C@H]3CC[C@H]4[C@@H](CC[C@H]5C(C)(C)[C@@H](OC(=O)CC(C)(C)C(=O)O)CC[C@]45C)[C@]3(C)CC[C@@H]2[C@H]([C@@H](O)CN(CCN(C)C)Cc2ccc(Cl)cc2)C1=O 575319701 MPKOSLDTYNOWSR-FGNDTVKISA-N 795.546 8.924 30 30 KKEC CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO[P@](=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCNc1cc([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c1 604933963 BBNMABNSMKBCGK-UWNFNMISSA-O 874.047 9.667 30 30 KKEC CCCCCCCCCCCCCCOC(=O)/C=C\C(=O)O[Sn](CCCC)(CCCC)OC(=O)/C=C\C(=O)OCCCCCCCCCCCCCC 196002836 PRLCKJLONDXDMA-POUCYOBESA-L 855.827 12.716 30 30 KKEC CCO[C@@H]1C[C@H](c2ccc(C)cc2)C(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)=C(c2ccccc2)O1 223754876 LKPOLDNGZASYBY-MSOLQXFVSA-N 592.932 7.340 30 30 KKEC N/C(Cc1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1)=N\OC(=O)c1cc(Cl)cc(Cl)c1 95703736 BRVJDVLANXELIL-UHFFFAOYSA-N 532.733 6.311 30 30 KKEC Cc1oc(C(C)(C)C)cc1-c1cc(NC(=O)Nc2ccccc2C#N)n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 95704563 BQOMKVVBYXOJCN-UHFFFAOYSA-N 575.513 8.292 30 30 KKEC CC/C(C)=N/OC(=O)Nc1cccc(N(C)C(=O)OCC[C@H](C)OC(=O)N(C)c2cccc(NC(=O)O/N=C(\C)CC)c2)c1 111910937 WJSFTUMQEYGGJK-PXEMHUFSSA-N 612.684 6.980 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCC)CCCCCCCCCCC(=O)OC[C@H](CCCCCC)CCCCCCCC 150350202 YGERJSGCMKZWEK-CDKYPKJRSA-N 791.384 17.912 30 30 KKEC O=C(CSc1nnc(-c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)o1)Nc1ccccc1C(F)(F)F 95703753 VGJUERVNGRYLEM-UHFFFAOYSA-N 575.409 6.368 30 30 KKEC O=C(C[C@@H]1S/C(=N/c2ccc(C3CCCCC3)cc2)NC1=O)Nc1ccccc1Oc1ccc(Cl)cc1Cl 95719295 PKGCOEOQKSYTHC-SANMLTNESA-N 568.526 8.081 30 30 KKEC CCCCCCCCCCCCCCCCCC1=NN(c2ccc(OCC)c(S(=O)(=O)O)c2)C(=O)C1 111903832 MBDGSYNKUXTZRA-UHFFFAOYSA-N 522.752 7.686 30 30 KKEC N#Cc1c(OCC(F)(F)F)ccc(S(=O)(=O)Oc2cccc(C(F)(F)F)c2)c1OCC(F)(F)F 2153435 FDXADDNAZKISJE-UHFFFAOYSA-N 523.329 5.227 30 30 KKEC CC[N+](C)(CC)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F 198016302 RXYVAJMUJQAYED-UHFFFAOYSA-N 627.381 5.749 30 30 KKEC CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)C(=O)O 100081151 RIQSWUKPKYYGQX-UHFFFAOYSA-N 565.024 13.990 30 30 KKEC CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCNC(=O)CCCCCCCCCCCCCCCCC 111893842 IJIOTFRYTURWBG-UHFFFAOYSA-O 622.144 13.092 30 30 KKEC CCCCCCCC(=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 263618330 SKLBBRQPVZDTNM-XCRJWDBRSA-N 512.863 10.300 30 30 KKEC CN(CCC#N)c1ccc(/N=N/c2c(Cl)cc(S(=O)(=O)NCC[n+]3ccccc3)cc2Cl)cc1 38612226 FGUMKDOVBWEEFW-ZQHSETAFSA-N 518.450 5.025 30 30 KKEC N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1Sc1ccccc1NC(=O)c1ccc(Cl)cc1 95703730 SYOOHBJGWKXPSO-UHFFFAOYSA-N 515.969 7.757 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CCCCCC)CCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C 150387156 OUZJJDFOKSDCHY-DPDRHGIRSA-N 791.384 17.912 30 30 KKEC C=CCOc1cc(C(=O)N2CCN(C(=O)c3cc(OCC=C)c(OCC=C)c(OCC=C)c3)CC2)cc(OCC=C)c1OCC=C 95703722 AZVOUNYRZMVGIH-UHFFFAOYSA-N 630.738 5.674 30 30 KKEC CCCCCCCCCCCCCCCC(=O)O[C@@]1(O)[C@H](O[P@@](=O)(O)OCCC)[C@@H](O)[C@H](O)[C@@H](O)[C@@]1(O)OC(=O)CCCCCCCCCCCCCCC 238790416 QQQKZSCTYPCAPR-IJHQBPRHSA-N 811.044 8.421 30 30 KKEC CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@H](CO[C@H]1O[C@H](CNC(C)=O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC 575232140 LIXVHWQNKBIZBR-QYTNTQQVSA-N 869.323 9.623 30 30 KKEC CCCCCCCCCCCCC(=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 118919337 VSBOMBMZJDIDEH-RIDXRIHHSA-N 582.998 12.251 30 30 KKEC CCCCCCCCCCCCCCCCC[C@@H](CCCCCC/C=C\CCCCCCC/C=N/C[C@@H]1C=CC=CC1)N(C)S(=O)(=O)O 223612995 MFELPKGAQDXRSB-TUINEPTHSA-N 691.164 13.182 30 30 KKEC CCCCCCCCCC(C)(CCCCCCCCC)C(=O)OC[C@H](O)CN(C[C@H](C)O)C[C@H](C)O 267325947 GBWKVMIBMYVCPK-HZFUHODCSA-N 515.820 6.242 30 30 KKEC CC(C)=CCc1c2c(c(O)c3c1O[C@@]14C(=C[C@H]5C[C@H]1C(C)(C)O[C@@]4(CC=C(C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2 2265302122 COVMVPHACFXMAX-DZQAIFASSA-N 560.643 5.513 30 30 KKEC CCCCCCCCCCCCCCOP(OCCCCCCCCCCCCCC)Oc1ccccc1 111880642 TVCOTRALWFHIOO-UHFFFAOYSA-N 550.849 12.728 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC 150353381 CWADAXBYZVSILE-YACUFSJGSA-N 720.265 16.026 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)N[C@H]1[C@H](NC(=O)CCCCCCCCCCCCCCCCC)N(CCO)C(=O)N1CCO 238790400 UFEYYFQDZIFEEY-NCRNUEESSA-N 737.168 10.116 30 30 KKEC CC1(C)OC[C@@H](CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)O1 111904244 JUINJVGRXCBZQR-RXMQYKEDSA-N 584.213 7.173 30 30 KKEC CCCCCCCCCCCC[Sn](OC(=O)/C=C\C(=O)OCCCCCC(C)C)(OC(=O)/C=C\C(=O)OCCCCCC(C)C)OC(=O)/C=C\C(=O)OCCCCCC(C)C 198022459 PMJUQNDLCIILTR-NRKDBUQUSA-K 969.883 11.423 30 30 KKEC C=C(C)N(c1ccc(N(C(=C)C)c2ccc(C(O)(c3ccc(N(C)C)cc3)c3ccc(N(C)C)cc3)c(C)c2)cc1)c1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c(C)c1 198028408 LCQPRJPZUHHSIY-UHFFFAOYSA-N 905.244 12.479 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)c1ccc(C(=O)O)cc1C(=O)O 111897026 FYBRATJWVPMOTD-DEOSSOPVSA-N 550.689 6.405 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC 208180475 USQMHZSVXZAKAI-DHUJRADRSA-N 676.957 11.294 30 30 KKEC Cc1ccc(C=Cc2cc(C=Cc3ccc(C)cc3)c(C#N)c(SCc3cccc(C(F)(F)F)c3)n2)cc1 2265276296 OIHGEAOKVLJNLG-UHFFFAOYSA-N 526.627 9.222 30 30 KKEC FC(F)(F)c1cnc(C(C=NOCc2c(Cl)cccc2Cl)=CNc2ccc(Cl)cc2Cl)c(Cl)c1 2265276518 RPYKGYRPEHXWBH-UHFFFAOYSA-N 569.625 9.023 30 30 KKEC O=S(=O)(/N=C(\N/N=C/c1ccc(Cl)cc1)N1CCCC1)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1 8626751 PESFMACFQPLDFN-KBVAKVRCSA-N 607.083 6.037 30 30 KKEC C=C[C@@H]1C[C@H]2CCN1[C@H]([C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc3ccc(OC)cc13)C2 2265362113 LXFNBQUWZAYGCS-KTUNQBGKSA-N 594.625 7.348 30 30 KKEC CCCCCCCC/C=C\CCCCCCCCNC(=O)CCCCCCCCCCCCCCCCC 111874553 PECBPCUKEFYARY-ZPHPHTNESA-N 533.970 12.402 30 30 KKEC COC(=O)c1ccccc1Sc1c(C=NOCc2ccc(Cl)cc2Cl)c(-c2ccccc2)nn1C 2265276186 KPXMMHGWRTXOPO-UHFFFAOYSA-N 526.445 6.882 30 30 KKEC CC(=O)O[C@@H]1CC[C@H](C)[C@@H]2[C@@H]1C=C(C)[C@@H]1/C(C)=C/CC/C(C)=C/[C@]3(C)C=C(C)[C@@H](C)C[C@@]34OC(=O)C(=C4O)C(=O)[C@]12C 257560625 UZJGZPDDMTVQTD-QXBHAPDQSA-N 576.774 7.518 30 30 KKEC N/C(=N\S(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c1)c1ccc(Cl)cc1 20413191 XDFODKUFIJBDHP-UHFFFAOYSA-N 500.747 5.442 30 30 KKEC CCCCCCCCCCCCCC(=O)NCCNCCNCCNC(=O)CCCCCCCCCCCCC 103823744 CJGHEDCNEYQSAL-UHFFFAOYSA-N 566.960 7.800 30 30 KKEC CCCCCCCCCCC[C@H](O)CNCCOCCOCCN(C[C@@H](O)CCCCCCCCCCC)C[C@H](O)CCCCCCCCCCC 150338936 SFPCEMORTGPRFG-XYFKDZRBSA-N 743.256 10.757 30 30 KKEC CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)[C@@H](O)CCCCCCCCCCCCCCC 100091889 ZWAUSWHRQBSECP-AARKOHAPSA-N 596.038 11.347 30 30 KKEC C=CC(=O)OCCC(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)C(F)(F)C(F)(F)C(F)(F)F 150385945 SWTZSHBOMGAQKX-UHFFFAOYSA-N 718.191 8.656 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(CCO)CCOC(=O)CCCCCCCCCCCCCCCCC 150543988 IFBPWBDEENYUEG-UHFFFAOYSA-N 697.163 12.035 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=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 2265362143 RJECHNNFRHZQKU-FBNPPMRKSA-N 651.117 13.977 30 30 KKEC CCCCCCCCCCCCCCCCCCNC(=O)Nc1ccc(C)c(NC(=O)NCCNC(=O)Nc2cc(NC(=O)NCCCCCCCCCCCCCCCCCC)ccc2C)c1 150387331 UFWQSIAUKNYULV-UHFFFAOYSA-N 947.452 16.013 30 30 KKEC CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC 575231983 YMYQEDCYNANIPI-ALUIAYAESA-N 728.109 8.167 30 30 KKEC CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O 1615773605 DALDEXOMZPMFCB-VWLOTQADSA-N 506.753 7.154 30 30 KKEC Cc1c(C(=O)O/N=C(\N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)sc2cc(C(C)(C)C)sc12 8618126 SCFQJIVMKVKEDE-UHFFFAOYSA-N 508.509 7.084 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC[C@@H](O)COC[C@@H](O)COC[C@@H](O)COC[C@@H](O)COC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCC 263583867 CWXWMDKBSGVBEF-RMQGTFETSA-N 995.427 8.844 30 30 KKEC CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)[C@@H](O)/C=C/CCCCCCCCCCCCC 97978649 MUOHCZJDMNPDLS-DQEWWBPOSA-O 776.117 11.407 30 30 KKEC in-vitro O=C1C=C(c2ccccc2)C2=C(c3ccc(Br)cc3)C=C(c3ccccc3)O[C@@]12c1ccccc1 2146293 UDQBVLJHTPURTO-YTTGMZPUSA-N 517.422 7.836 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 97974294 QXDBDJDCIBKCKF-QMTPQUJBSA-N 748.789 6.650 30 30 KKEC COc1cc(C(=O)Oc2c(Cl)cc(Cl)cc2/C=N\c2cccc(C(F)(F)F)c2)cc(OC)c1OC 100317572 WJBQKDFFVRSQLH-FTCYSYDXSA-N 528.310 7.008 30 30 KKEC CCCCCCCCC(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)CCCCCCCC)cc2)cc1 200268245 QKLACWSNQIWZAK-UHFFFAOYSA-N 508.743 9.325 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCO 95670133 MOKBFXZQXUZAMV-UHFFFAOYSA-N 636.908 5.900 30 30 KKEC CCCCCCCCCCCCc1ccc(O)c(Sc2cc(CCCCCCCCCCCC)ccc2O)c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c3ccccc3CCN2C(=O)C1=CNc1ccccc1Oc1ncc(C(F)(F)F)cc1Cl 2265279347 DFGURUKOFIWPFJ-NRFANRHFSA-N 513.903 5.941 30 30 KKEC CCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)O[Sn](CCCC)(CCCC)OC(=O)/C=C/C(=O)OCCCCCCCCCCCCCCCCCC 198014203 WHWTUCZRUDXTMZ-CKOIWFHQSA-L 968.043 15.837 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCC/C=C/CCCCCCCC 248239995 DRAWQKGUORNASA-OQJPMFFRSA-N 621.000 11.509 30 30 KKEC C=C1CC[C@@H]2[C@@H]([C@@H](C)C[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3NC(C)=O)C2(C)C)[C@@H]1CC[C@@H]1C(C)=CC[C@H](C(=C)C)[C@]1(C)CCC(=O)O 257353439 RCXPLKTYOKYTOI-GHUIEVFLSA-N 659.905 5.390 30 30 KKEC C=CCO[C@H](c1ccnc2ccccc12)[C@@H]1C[C@H]2CC[N@@+]1(Cc1ccc3ccc(C[N@@+]45CC[C@@H](C[C@H]4[C@H](OCC=C)c4ccnc6ccccc46)[C@@H](CC)C5)cc3c1)C[C@H]2CC 604972794 TVXCGFOSVSNLPF-ILJANIIQSA-N 827.170 12.094 30 30 KKEC CCCCCCCCCCCCSCc1nc(-c2cc(Br)c(OC)c(Br)c2)no1 95704532 IPKOTUKAQSKWAX-UHFFFAOYSA-N 548.385 8.424 30 30 KKEC CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCC 150342534 DCTKYKGNFQBCHY-PGUFJCEWSA-N 676.957 11.294 30 30 KKEC CCCCCCCCCCCC(=O)Oc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43 150350480 FTRLQUGSKCXJBY-UHFFFAOYSA-N 640.754 6.150 30 30 KKEC CCCCCCCCCCCCCC(=O)OC[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](OC(=O)CCCCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCCCC 150361374 FUAVHLIMXAIRGA-AFRRYHNSSA-N 973.380 10.360 30 30 KKEC CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC[C@@](O)(C(=O)CCCCCCCCCCCCCCCCC)[C@@H](O)CO 223663336 KVLYWDDONDKTBY-LWAFNENMSA-N 631.039 11.437 30 30 KKEC CCCCCCCc1ccc(C=C2C(=O)N(CCc3ccc(OC)c(OC)c3)C(C)=C2C(=O)OC)cc1 2265276369 DDADAEBCNGWBFF-UHFFFAOYSA-N 505.655 6.132 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)NCCN1CC[N+](C)=C1CCCCCCC/C=C\CCCCCCCC 59074960 UJPBXQVXKDRZIX-AUYXYSRISA-O 629.095 11.534 30 30 KKEC FC(F)(F)c1cc(-c2ccc(/C=N/NC(=S)Nc3ccc(Cl)c(Cl)c3)o2)cc(C(F)(F)F)c1 95730841 YSZXMNYTZZLKCT-GESPGMLMSA-N 526.289 7.612 30 30 KKEC CN1/C(=C/C2=C(O)/C(=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)C2=O)C(C)(C)c2c1ccc1ccccc21 22007917 DASHFLMPPJTXTH-UHFFFAOYSA-O 525.672 7.632 30 30 KKEC CCCCCCCCCCCCCCCCCCN(C)c1ccc(S(=O)(=O)O)cc1C(=O)Nc1ccc2c(c1O)CCCC2 111856579 CNUNRODPBYAPLJ-UHFFFAOYSA-N 628.920 9.468 30 30 KKEC CCC[C@H](CC)OC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 2242135287 IBGKFUGDIDLMGI-SANMLTNESA-N 627.746 5.601 30 30 KKEC O=[N+]([O-])c1cc(C(=NOCc2ccc(Cl)cc2Cl)[C@@H]2C[C@H]2c2ccc3c(c2)OCO3)ccc1Cl 2265279023 YBAGEQMJQZKMAS-ZWKOTPCHSA-N 519.768 7.008 30 30 KKEC CCC[C@](/C=N\C[C@](CCC)(CCN1CCCCC1)c1cccc2ccccc12)(CCN1CCCCC1)c1cccc2ccccc12 95694399 SKOLWUSSWJHPOM-KFXZSMLLSA-N 629.977 10.592 30 30 KKEC CCCCCCCCCCCC[Sn]1(CCCCCCCCCCCC)SCC(=O)OCCOC(=O)CS1 198031258 OGNXWEIEJAABBN-UHFFFAOYSA-L 665.635 9.837 30 30 KKEC CCCCCCCCCCCCCCCC(=O)OC/C=C(C)\C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C 95099621 VYGQUTWHTHXGQB-YFAKFODJSA-N 524.874 11.543 30 30 KKEC biogenic,in-vitro CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC 255225655 LDQFLSUQYHBXSX-HXXRYREZSA-N 949.314 7.605 30 30 KKEC in-vivo O=S(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCc2c([nH]c3ccccc23)[C@@H]1C(F)(F)F 2142764 HFDHANHOVOSPRK-QGZVFWFLSA-N 516.385 6.056 30 30 KKEC CCOC(=O)[C@]1(C#N)[C@@H](c2ccccc2)C(c2ccc(Cl)cc2Cl)=NN1c1ccc([N+](=O)[O-])cc1 12340686 YAKVYAAFRMJZGZ-DHLKQENFSA-N 509.349 5.735 30 30 KKEC COc1ccc(C=C2C(=O)c3c(Oc4cccc(C(F)(F)F)c4)cccc3[C@H]2c2ccccc2)cc1OC 2265276187 LQOZGICGXQYVAO-MUUNZHRXSA-N 516.515 7.927 30 30 KKEC CCCCCCCCCCCCCCCCCCC[C@H](O)CCCCCCCCCCCCCCCC 103831369 XFHYBLDFZAHMTK-PSXMRANNSA-N 522.987 13.260 30 30 KKEC C=CCO[C@H](c1ccnc2ccccc12)[C@@H]1C[C@@H]2CC[N@@+]1(Cc1ccc3ccc(C[N@+]45CC[C@H](C[C@H]4[C@H](OCC=C)c4ccnc6ccccc46)[C@H](CC)C5)cc3c1)C[C@@H]2CC 604972795 TVXCGFOSVSNLPF-UACLUOCWSA-N 827.170 12.094 30 30 KKEC ON=C([C@@H](OCc1ccc(Cl)cc1)c1ccccc1)[C@H](OCc1ccc(Cl)cc1)c1ccccc1 31424795 RRLBHEVNZCMJAC-ISILISOKSA-N 506.429 8.040 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)NCNC(=O)CCCCCCCCCCCCCCC 111392525 XONGEJJHXSSSEK-UHFFFAOYSA-N 550.957 10.919 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCC[C@H](CO)CCCCCCCCCCCCCCCCCCCC 111891034 JSIOIMBOKALMPC-USYZEHPZSA-N 635.203 16.239 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1 60257660 BBJLPGKQHTUSCG-UHFFFAOYSA-N 526.802 10.609 30 30 KKEC in-vitro CCCCCCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCCCC 103839514 SDGDJTPRANMWBS-UHFFFAOYSA-N 606.165 15.440 30 30 KKEC CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)NC)cc1NC(=O)CC(=O)C(C)(C)C 103846248 CCXDKYUOXACLTK-UHFFFAOYSA-N 552.822 7.399 30 30 KKEC CCCCCCCCCCCCCC/C=C/C=C/OP(=O)(O)O/C=C/C=C/CCCCCCCCCCCCCC 148587626 IUWXMOOQMNUZCD-AVIUWQQVSA-N 594.902 13.442 30 30 KKEC F/C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 150388918 JQAUPWZJRFGGGG-IHWYPQMZSA-N 830.138 10.859 30 30 KKEC C=C1[C@H](OC(=O)c2ccccc2)C[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 85645904 AFRGWGGHJYMSDU-LVFBPYTJSA-N 642.745 6.075 30 30 KKEC biogenic,in-vitro N#Cc1nc(O)n(-c2ccccc2)c(=N)c1N=Cc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 1082839047 SGSYVYJMNLPJJO-UHFFFAOYSA-N 510.863 5.539 30 30 KKEC c1ccc(N/N=C(\N=N\c2ccc(-c3ccc(/N=N/C(=N\Nc4ccccc4)c4ccccc4)cc3)cc2)c2ccccc2)cc1 72099775 CILDIGWYVAZDBX-GHXXBFDCSA-N 598.714 10.469 30 30 KKEC CCCCCCCCCCCCCCCC(=O)O[C@H]1CO[C@H]([C@@H](CO)OC(=O)CCCCCCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCCCCCC 150551847 NVANJYGRGNEULT-BDZGGURLSA-N 879.402 15.557 30 30 KKEC CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C 256067855 QJVKGMSIXPIYHG-ONJHBZALSA-N 512.819 9.521 30 30 KKEC CCCCCCCCOC(=O)CS[Sn](CCCC)(CCCC)SCC(=O)OCCCCCCCC 195831449 DXOBKWDLTMLJLX-UHFFFAOYSA-L 639.597 9.303 30 30 KKEC CCCCCCCCCCCCCCCC(=O)O[Sn](CCCCCCCC)(CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC 196005338 HUYAMDVOPBKCJF-UHFFFAOYSA-L 856.003 17.199 30 30 KKEC CCCCCCCCC(=O)OCCS[Sn](CCCC)(SCCOC(=O)CCCCCCCC)SCCOC(=O)CCCCCCCC 195751083 CMTHBFGXMJZQBS-UHFFFAOYSA-K 827.889 11.806 30 30 KKEC CCCCCCCCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)OC(=O)CCCCCCCCCCCCCCC 196002043 HRIMTTNYSCTIDV-UHFFFAOYSA-L 743.787 14.078 30 30 KKEC O=C(O[C@H](CCO)[C@@H](OC(=O)c1ccccc1)[C@@H](CO/C(=N/OCc1ccccc1)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1 223640814 VJFMCXXVXLITPN-INUDQLSUSA-N 687.745 6.641 30 30 KKEC CCCCCCCCCCCCCCCC[C@@H](C)c1cc(C)cc([C@H](C)CCCCCCCCCCCCCCCC)c1O 95719420 GXUYCJJDHBJKHA-XRSDMRJBSA-N 613.112 15.650 30 30 KKEC CCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCCCCC 111391645 DNWILILLQPIREP-UHFFFAOYSA-N 566.952 11.816 30 30 KKEC O=C[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 256303877 JTHTXXXGELTKKN-WJOKGBTCSA-N 594.711 6.981 30 30 KKEC CCCCCCCC(=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 263618329 SKLBBRQPVZDTNM-DDEJYUPWSA-N 512.863 10.300 30 30 KKEC O=c1c2sc3nnc(-c4ccccc4)c(-c4ccccc4)c3c2ncn1/N=C/c1ccc([N+](=O)[O-])cc1 8636725 WRDCYADZDOIUIX-WKULSOCRSA-N 504.531 5.526 30 30 KKEC N=C(NOC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 17545144 FPPGEXBIYNLUEZ-UHFFFAOYSA-N 510.316 5.616 30 30 KKEC CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 77272425 CSZVQZAYIQQOMB-CKZQZXSRSA-N 504.755 8.432 30 30 KKEC in-vitro CCCCCCCCCCCC(=O)Nc1ccc2c(c1)C(=O)[C@H](Sc1nnnn1-c1ccccc1)C2 95660882 VGJZRWUMCGDMEB-RUZDIDTESA-N 505.688 6.421 30 30 KKEC CCCCCCCCCCCCCCCC(=O)NC[C@@H]1O[C@H](OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@@H]1O 150650886 FQQGDOIXTUYSNI-VAJPVDOSSA-N 968.496 13.826 30 30 KKEC CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@H](CO[C@H]1O[C@H](CNC(C)=O)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC 575232138 LIXVHWQNKBIZBR-BDKYQMLZSA-N 869.323 9.623 30 30 KKEC C#CCNC(=O)CCCCCN1/C(=C/C=C2/C=C(/C=C/C3=[N+](C)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21 952959737 ODTCCTFHIJRHRC-UHFFFAOYSA-O 586.844 8.277 30 30 KKEC CCCCCCCCCCCCCCCCCC[C@H](CO)CCCCCCCCCCCCCCCC 100067776 JQJGGMZIMBGQQY-PSXMRANNSA-N 522.987 13.118 30 30 KKEC O=S(=O)(OCC#CC#CCOS(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1)c1ccc(/N=N/c2ccccc2)cc1 100741151 VEXRJFBVAITUFN-FMWAKIAMSA-N 598.662 6.635 30 30 KKEC COc1ccc(C(=O)ON=Cc2c(C(F)(F)F)nn(C)c2SCc2ccc(C(C)(C)C)cc2)cc1 254344898 RRYWSZOUYSRHBO-UHFFFAOYSA-N 505.562 6.228 30 30 KKEC C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(O)(C(F)(F)F)C(F)(F)F)C[C@H](O)C[C@H]1O 245190602 XPYGGHVSFMUHLH-RLXOIXJTSA-N 524.586 6.790 30 30 KKEC CCCCCCCCCCCCc1ccc(S(=O)(=O)O[Sn](CCCC)(CCCC)CCCC)cc1 196005372 PWFLFJXKKNUHOQ-UHFFFAOYSA-M 615.553 10.201 30 30 KKEC CCCCCCCC/C=C/CCCCCCCCOB(OCCCCCCCC/C=C/CCCCCCCC)OCCCCCCCC/C=C/CCCCCCCC 195795998 VNESIAMKWIPJSA-WUOFIQDXSA-N 813.243 19.134 30 30 KKEC COC1=C(/N=N/C2=C(S(=O)(=O)O)CC3=CC(NC(=O)Nc4ccc5cc(/N=N/c6ccc7cc(S(=O)(=O)O)ccc7c6)c(S(=O)(=O)O)cc5c4)=CC(=O)C3=C2)CC(=O)C=C1 223591011 DMDOWEULIYCFPR-CHQNLTHESA-N 872.872 6.685 30 30 KKEC COc1ccc(/C(C)=N/OC(=O)c2c(-c3ccccc3Cl)noc2C)cc1CSc1ccccn1 8629689 BLQNQBFMKREQEF-MUFRIFMGSA-N 507.999 6.580 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](n3cc4ccc(=O)[nH]c4nc3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 97974364 DSMGBIHVUNIYKC-SBOMZNRISA-N 781.847 7.059 30 30 KKEC CCCCCCCC/C=C/CCCCCCCC(=O)N[C@@H](CO)[C@@H](O)/C=C/CCCCCCCCCCCCC 85895058 OBFSLMQLPNKVRW-RSPHUCMGSA-N 563.952 10.119 30 30 KKEC CCCCCCCCCCCCCCCCOC[C@@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1 97976211 DYABJLMZPKIOLY-DIPNUNPCSA-N 558.847 9.854 30 30 KKEC CC1(C)OC[C@H](CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)O1 111904241 JUINJVGRXCBZQR-YFKPBYRVSA-N 584.213 7.173 30 30 KKEC CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 136249705 CSZVQZAYIQQOMB-TUSNJOKSSA-N 504.755 8.432 30 30 KKEC CCCCCCCCCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC 150387663 SNVRYGMDRIKHED-UHFFFAOYSA-N 849.420 17.456 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1OC[C@H](O)[C@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@@H]1O 256073898 PPXRWADJRFKXFV-LMCBVBNPSA-N 697.095 11.085 30 30 KKEC CC1=C[C@]2(C)/C=C(\C)CC/C=C(\C)[C@@H]3C(C)=C[C@H]4[C@H]([C@@H](C)CC[C@H]4O)[C@]3(C)C(=O)C3=C(O)[C@@]2(C[C@@H]1C)OC3=O 257428952 GSWPHUYQJATONQ-UYIDNIRMSA-N 534.737 6.948 30 30 KKEC CCCCCCCCCCCCCCCCCCOCC(O)COCCCCCCCCCCCCCCCCCC 100070754 OCBCKLNPFLODGO-UHFFFAOYSA-N 597.066 12.904 30 30 KKEC CCCCCCCC/C=C/CCCCCCCC(=O)NCCNCCNCCNC(=O)CCCCCCC/C=C/CCCCCCCC 103823702 SEACOSILDQEZMB-XPWSMXQVSA-N 675.144 10.473 30 30 KKEC CCCCCCCCCCCCCCCCP(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC 150349761 YHLFKRHUIBDYJG-UHFFFAOYSA-N 707.294 18.912 30 30 KKEC CCCCCCCCOC(=O)/C=C\C(=O)O[Sn](CCCC)(CCCC)OC(=O)/C=C\C(=O)OCCCCCCCC 196002208 OSILQYMASGMTIY-WFTKVDHJSA-L 687.503 8.035 30 30 KKEC CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC(C)C 103823671 FBQVFXLUGAFMIO-UHFFFAOYSA-N 508.916 12.128 30 30 KKEC C[N+](C)(C)C[C@@H](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)F 111899513 MIQUYSXCUNTUKU-LURJTMIESA-N 536.246 5.453 30 30 KKEC O=C(C=CNc1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1)c1ccc(F)cc1 2265279481 PYCQPIBEASGPEG-UHFFFAOYSA-N 504.915 6.028 30 30 KKEC C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCOCCOCCOCCCN3C(=O)C=CC3=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 2265352332 JZEBZLSXOAMOMJ-NWXFQVDDSA-N 739.051 6.876 30 30 KKEC O=C(CCCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 95742640 WIUUWGRXYPQBOL-UHFFFAOYSA-N 554.331 7.509 30 30 KKEC O=C1C[C@@H]2c3ccccc3CCN2C(=O)C1=CNc1cccc(Oc2ncc(C(F)(F)F)cc2Cl)c1 2265279299 MPHAROUPOPYWJJ-JOCHJYFZSA-N 513.903 5.941 30 30 KKEC CCCCCCCCCCCCCCCCCC[C@H](CCCCCCCCCCCCCCCC)COC(=O)CCCCCCC 100307838 JYCUBBLPYZNDAM-QLKFWGTOSA-N 649.186 16.029 30 30 KKEC O=S(=O)(C(C=NOCc1c(Cl)cccc1Cl)=CNNc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)cc1 2265278799 MHKVGFSZEJSRNP-UHFFFAOYSA-N 614.260 7.148 30 30 KKEC COc1cc(/C=N/[C@H](Cc2ccccc2)c2ccccc2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1 12369397 DIIDXSOBIHSJAR-UMBPSLTKSA-N 525.601 6.343 30 30 KKEC CCCCCCCCCCCCCC(=O)OC[C@@H](CCCCCCCCCC)CCCCCCCCCCCC 100099374 JIQVJJJDIGZVCM-QNGWXLTQSA-N 565.024 13.689 30 30 KKEC CCCCCCCCCCCC(=O)NC[C@@H](N[C@@H](CNC(=O)CCCCCCCCCCC)N1CC1)N1CC1 142228641 VEEJBJMULADAKI-RNPORBBMSA-N 549.889 5.934 30 30 KKEC CCCCCCCCCCCc1nnc(SCc2ccc(C)cc2)n1-c1ccccc1C(F)(F)F 95703766 RBYRLNFAFAHFKK-UHFFFAOYSA-N 503.678 8.960 30 30 KKEC CC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(CC3CCNCC3)c2O)c(O)c(CC2CCNCC2)c1 604935098 ALHACSCJDLOOHV-GUJBZHTNSA-N 628.946 7.626 30 30 KKEC O=C(C1=Cc2ccccc2[C@@H]2NN3C(c4cccc(C(F)(F)F)c4)=Cc4ccccc4[C@H]3NN12)c1cccc(C(F)(F)F)c1 95660860 USUULTHGZLQPGX-IOWSJCHKSA-N 604.554 7.798 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](n3ccc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150663930 ZWHIDIKTFLQSMA-IHHNYUCOSA-N 856.961 9.658 30 30 KKEC O=S(=O)(O)c1ccc(C(=C2C=CC(=[N+](Cc3ccccc3)Cc3ccccc3)C=C2)c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)c(S(=O)(=O)O)c1 150365096 GIOABGLXFBFUBA-UHFFFAOYSA-O 793.987 9.169 30 30 KKEC CCCCCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1OC(=O)CCCCCCCCCCCCC 138893414 RKLSGCIAVPVQQG-ZHFQBRRESA-N 584.879 7.964 30 30 KKEC 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 2265362146 RMHFANAFTWZAKJ-UOYFSABGSA-N 853.032 9.609 30 30 KKEC CCN(c1ccc(C(=C2C=CC(=[N+](CC)[C@H](c3ccccc3)S(=O)(=O)O)C=C2)c2ccccc2)cc1)[C@@H](c1ccccc1)S(=O)(=O)O 198022786 GDWLILVPDCBEED-JXLNJXQWSA-O 669.845 7.087 30 30 KKEC CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(B(O)OC(C)(C)C(C)(C)O)cc21 198678685 GCRCKCYYUDCJLP-UHFFFAOYSA-N 534.634 8.708 30 30 KKEC CCCCCCCC[C@@H](O)[C@@H](O)CCCCCCCCCCCCCCCc1cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c1 85545599 GPSLWQJTXBWLTK-JSOSNVBQSA-N 652.913 7.526 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](n3ccc4c(=O)[nH]c(/N=C/N(C)C)nc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150353036 HBENOWJVIKVUGF-OLQNVDSXSA-N 823.932 7.921 30 30 KKEC CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[Sn](CCCCCCCC)(CCCCCCCC)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC 214341979 QFSFEKWSLIFQKC-LIKYRKHBSA-L 904.047 17.863 30 30 KKEC O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1nnc(-c2cccs2)n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1 2161218 VKPHYOHXDRUAHS-UHFFFAOYSA-N 584.445 8.112 30 30 KKEC CCCCCCCCCCCCCCCC(=O)NCCNCCNCCNC(=O)CCCCCCCCCCCCCCC 100071443 FFGPUOLFAAHGHS-UHFFFAOYSA-N 623.068 9.361 30 30 KKEC O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F 2142749 IMVLDMIKBFVSIY-UHFFFAOYSA-N 527.303 6.481 30 30 KKEC CCCCCCCCCCCC/C=C/CC[C@H](CCCCCCCCCCCCCCCCCCCCC)[C@H](O)C(=O)NCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O 2265384797 DAMLYUHJAAMPKB-GICFXHCOSA-N 960.385 8.147 30 30 KKEC CC(C)(C)c1cc(C(C)(C)C)n(-c2ccc(/N=C\c3cc(Br)cc(Br)c3O)cc2)n1 95704611 SVRAXVROVJPGJK-VYYCAZPPSA-N 533.308 7.449 30 30 KKEC COc1cc(/C=N/NC(=S)Nc2cc(Cl)ccc2Cl)ccc1OS(=O)(=O)c1ccc(C)cc1 95730824 PLSMGLCQMYCTSX-DHRITJCHSA-N 524.451 5.399 30 30 KKEC CCCCCCCCCCCCCCCCCOS(=O)(=O)c1nc2ccccc2n1Cc1ccccc1S(=O)(=O)O 100309743 MWDHPJWYYJBHIR-UHFFFAOYSA-N 606.851 7.908 30 30 KKEC CCCCCCCCCCCCCCCc1cccc(O[C@H](CC)C(=O)Nc2ccc(Cl)c(NC(=O)CC(=O)C(C)(C)C)c2)c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c1nn(-c2ccccc2)c2nc(OCC(=O)c3ccc(Br)cc3)c(C#N)c(-c3cccnc3)c12 1034226 MKHOOGZNSOFHBR-UHFFFAOYSA-N 524.378 5.687 30 30 KKEC CCCCCCCCCCCCCCCCOC(=O)C[C@@H](C(=O)OCCCCCCCCCCCCCCCC)S(=O)(=O)O 100055352 OXRYBCLZADTRDD-UMSFTDKQSA-N 647.016 10.682 30 30 KKEC CCCCCCCCCCCCCCCc1cccc(O[C@H](CC)C(=O)Nc2ccc(Cl)c(N)c2)c1 111416579 YUNXQSWTSYZRNF-SSEXGKCCSA-N 515.182 9.352 30 30 KKEC COCCO[C@H]1[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@H]1OP(OCCC#N)N(C(C)C)C(C)C 204938674 YFRRKZDUDXHJNC-NJSDQMIGSA-N 818.905 6.461 30 30 KKEC C=C1[C@@H]([C@@H](O)C[C@H](C)[C@H]2O[C@@]3(CCCCO3)CC[C@H]2C)O[C@@H]2CC[C@]3(CC[C@H](/C=C/[C@@H](C)[C@H]4CC(C)=C[C@@]5(O[C@H](C[C@@](C)(O)CO)CC[C@H]5O)O4)O3)O[C@H]2[C@@H]1O 604933966 ZZNQQYSOWRXXJH-WYBRQLSWSA-N 791.032 5.121 30 30 KKEC O=C(CCCOc1ccc2cc3ccc(=O)c4c3c(c2c1)c1c(=O)ccc2cc3ccc(OCCCC(=O)ON5C(=O)CCC5=O)cc3c4c21)ON1C(=O)CCC1=O 150363437 RFBDKTFVIPLHHO-UHFFFAOYSA-N 780.742 5.734 30 30 KKEC COc1cc(CC/C(C)=N/OC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(Cl)c(Cl)c1 8637093 IAIGHDCQMCAMFK-LQKURTRISA-N 517.365 6.655 30 30 KKEC CCCCC/C=C\C/C=C\CCCCCCCC(=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 95627903 JCTITVWENFVLBV-SIVNAAEPSA-N 654.904 8.260 30 30 KKEC CC1(C)[C@@H](C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)CC[C@@]1(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 150347201 VPEPXOMYWDUPOA-CLAHSXSESA-N 828.372 9.399 30 30 KKEC COc1cc(C(=O)Oc2c(Cl)cc(Cl)cc2/C=N/c2cccc(C(F)(F)F)c2)cc(OC)c1OC 8637119 WJBQKDFFVRSQLH-PNQUVVCRSA-N 528.310 7.008 30 30 KKEC O=S(=O)(O)c1ccc(O[C@@](F)(/C(=C(\C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)cc1 111902989 QJDKWYOZAMRUAX-JARNTUPDSA-N 554.227 6.159 30 30 KKEC CCCCCCCCCCCCc1ccc(OP(Oc2ccc(CCCCCCCCCCCC)cc2)Oc2ccc(CCCCCCCCCCCC)cc2)cc1 150387458 BRGHSAQXRXNDMT-UHFFFAOYSA-N 815.261 18.841 30 30 KKEC CCCCCCCCOC(=O)CCC[C@]1(c2ccccc2)[C@]23C4=CC=C5c6ccc7c8ccc9c%10ccc%11c%12ccc4c4c2c2c%13c(c6c7c6c8c9c7c%10c%11c(c4%12)c2c7c%136)[C@]513 150650581 BRVSNRNVRFLFLL-PWHDIVFGSA-N 778.951 15.197 30 30 KKEC ON=C([C@@H](OCc1ccc(Cl)cc1)c1ccccc1)[C@@H](OCc1ccc(Cl)cc1)c1ccccc1 31424794 RRLBHEVNZCMJAC-VMPREFPWSA-N 506.429 8.040 30 30 KKEC CCCCCCCCCCCCNc1nc(NCCCCCCCCCCCC)nc(NCCCCCCCCCCCC)n1 100121867 JVJAEQNZSBELCT-UHFFFAOYSA-N 631.095 12.870 30 30 KKEC CCCCCCCCc1ccc2c(c1)Sc1cc(CCCCCCCC)ccc1N2Cc1ccccc1 100299777 BIJMTMUECQSXDH-UHFFFAOYSA-N 513.835 11.296 30 30 KKEC CC(C)N=C(CP(N(C(C)C)C(C)C)N(C(C)C)C(C)C)CP(N(C(C)C)C(C)C)N(C(C)C)C(C)C 43879560 HIGIFGJCWZZZJM-UHFFFAOYSA-N 559.849 8.935 30 30 KKEC CCCCCCCCCCCCCCCc1cccc(O[C@@H](CC)C(=O)Nc2ccc(Cl)c(N)c2)c1 111416576 YUNXQSWTSYZRNF-PMERELPUSA-N 515.182 9.352 30 30 KKEC CCCCCCCCCCCCCCCCCCN1C(=O)N(CCCCCCCCCCCCCCCCCC)[C@H](O)[C@@H]1O 111904861 SCNNOKZJJRXMQA-MAZIBIHTSA-N 623.064 11.884 30 30 KKEC C[N+]1=C(/C=C/C=C2/N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21 230495807 MLTQHYXPKJXNSU-UHFFFAOYSA-N 654.831 8.405 30 30 KKEC CCCCCCCCCCCCCCC[C@H](OCC(C)(C)[C@H](O)C(=O)NCCCO)[C@H](O)C[N+](C)(C)CCC 263584125 KJQQUCQHVFVKLK-DYIKCSJPSA-O 559.897 5.586 30 30 KKEC COc1cc(-c2ccc(/N=N/C(=N\Nc3ccccc3)c3ccccc3)c(OC)c2)ccc1/N=N/C(=N\Nc1ccccc1)c1ccccc1 150357656 UHSASKDUISVCQP-FOJIDQNJSA-N 658.766 10.486 30 30 KKEC COc1cc(/N=N/c2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC(C)=O)cc1N(CCC#N)CCC#N 103842682 IQWWXXQLHSFCJP-CYYJNZCTSA-N 559.337 5.282 30 30 KKEC C=C(C)C(=O)O[C@H](CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCC 114782828 VFJRXYMIRBVPRJ-LDLOPFEMSA-N 591.062 14.387 30 30 KKEC O=C1C(Cl)=C(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)O)c2)C(=O)C(Cl)=C1Nc1ccc(Nc2ccccc2)c(S(=O)(=O)O)c1 198034968 AGSDLBDGIVXKLJ-UHFFFAOYSA-N 701.566 6.244 30 30 KKEC CCCCCCCCCCCCCCCCC[C@H](CCCCCC/C=C\CCCCCCC/C=N/C[C@H]1C=CC=CC1)N(C)S(=O)(=O)O 223612942 MFELPKGAQDXRSB-GPYBVXLISA-N 691.164 13.182 30 30 KKEC CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(/C)[C@H](OC(=O)/C(=N/OC)c3ccccc3)[C@@H](C)/C=C\C=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 2265385145 HICUREFSAIZXFQ-BTYXLKBESA-N 719.872 5.497 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)COC(=O)CCCCCCCCCC[C@H](O)CCCCCC 111900416 VIALDFXTEOLLGO-QAZBPYKKSA-N 681.184 14.115 30 30 KKEC CCC[C@](/C=N\C[C@@](CCC)(CCN1CCCCC1)c1cccc2ccccc12)(CCN1CCCCC1)c1cccc2ccccc12 95694397 SKOLWUSSWJHPOM-QPLCCWSWSA-N 629.977 10.592 30 30 KKEC CCCCCCCCCCCCCCCC(=O)NC[C@@H]1O[C@H](OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@H](O)[C@H](O)[C@@H]1O 504680625 FQQGDOIXTUYSNI-MPZHJKEVSA-N 968.496 13.826 30 30 KKEC biogenic CC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(/C)C[C@@H](C)/C=C\C=C4\CO[C@H](/C1=N/O)[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3 2265384826 VDBGCWFGLMXRIK-UGWJXIONSA-N 541.685 5.004 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)NCCN(CCNCCC#N)C(=O)CCCCCCCCCCCCCCCCC 150387261 GSDRHHBTWYHUJM-UHFFFAOYSA-N 689.171 11.958 30 30 KKEC CCCCCCCCCc1ccc(O[P@](=O)(Oc2ccccc2)Oc2ccc(C(C)(C)c3ccccc3)cc2)cc1 95704271 ZVHRVMIVTOBKHR-RWYGWLOXSA-N 570.710 10.951 30 30 KKEC CCCCCCCCCCCCCCCCOc1ccc(C(=O)CSc2nnnn2-c2ccccc2)cc1S(=O)(=O)O 111872953 DTIQUXHSHTXVAX-UHFFFAOYSA-N 616.850 7.744 30 30 KKEC CCCCCCCC[Sn](CCCCCCCC)(OC(=O)[C@H](CC)CCCC)OC(=O)[C@H](CC)CCCC 196002424 QHZLCTYHMCNIMS-RIONXHBJSA-L 631.571 10.669 30 30 KKEC CC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCCN1 1857791669 OJXYQVMMSFUFJD-KRWDZBQOSA-N 523.361 7.820 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCC[C@H](O)COC(=O)CCCCCCCCCC[C@H](O)CCCCCC 111899378 AZHGNMQXHATDEK-ZFESHMOZSA-N 653.130 13.335 30 30 KKEC CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@H]([C@H](O)CCCC[C@H](O)CCCCC[C@H](O)CC2=C[C@@H](C)OC2=O)O1 256113284 XNODZYPOIPVPRF-KHHKWUCNSA-N 596.890 7.061 30 30 KKEC endogenous,in-man CCCCCCCCCCCCCCCCC(=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 520870340 PPQNZVDOBYGOLY-ABLQIICCSA-N 639.106 13.811 30 30 KKEC CC1(C)O[C@@H]2[C@@H](OCc3ccccc3)O[C@H](/C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)=N/O)[C@@H]2O1 100056794 MEWHXXQJPZKJKR-DJVQQFOGSA-N 565.666 6.287 30 30 KKEC CCCCCCCCN(CCCCCCCC)CCNCCN(CCCCCCCC)CCCCCCCC 103824339 QUXHOWGAZCYEGZ-UHFFFAOYSA-N 552.033 10.622 30 30 KKEC FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1cccc(Br)c1 100186754 CCDZSLNFIBUPNY-UHFFFAOYSA-N 575.056 7.915 30 30 KKEC C=CC(=O)OCC(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)C(F)(F)F 111905006 FPBNSCOPAZCJAV-UHFFFAOYSA-N 604.150 6.996 30 30 KKEC CCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)CC(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)cc1 111906041 AZOTVGZNUKURSS-UHFFFAOYSA-N 580.722 7.714 30 30 KKEC CC(C)CCCCCCOC[C@@H](O)COc1ccc(/C=N/N=C/c2ccc(OC[C@H](O)COCCCCCCC(C)C)cc2)cc1 141948398 QXKUMQBKIFBLMH-GPQYBXEESA-N 640.906 7.865 30 30 KKEC C=C(C)N(c1ccc(N(C(=C)C)c2ccc(C(O)(c3ccc(N(C)C)cc3)c3ccc(N(C)C)cc3)cc2)cc1)c1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1 198020246 CLQRKSYGFUWHML-UHFFFAOYSA-N 877.190 11.862 30 30 KKEC CCN(c1ccc(C(=C2C=CC(=[N+](CC)[C@@H](c3ccccc3)S(=O)(=O)O)C=C2)c2ccccc2Cl)cc1)[C@@H](c1ccccc1)S(=O)(=O)O 198029454 CPTBPRWHQACMMK-FZNHDDJXSA-O 704.290 7.741 30 30 KKEC CCCCCCCCC[C@H](O)[C@H](O)[C@@H]1CC[C@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3=C[C@@H](C)OC3=O)O2)O1 238770055 VODBAMRAIJWVTO-DCLCBKHJSA-N 622.928 7.858 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)N(CCNCCO)C(=O)CCCCCCCCCCCCCCCCC 103831533 BDVRPSDVVFAIJU-UHFFFAOYSA-N 637.091 11.447 30 30 KKEC CCCCCCCC[C@@H](CCCCCC)C(=O)O[Sn](CCCCCCCC)(CCCCCCCC)OC(=O)[C@H](CCCCCC)CCCCCCCC 196005320 KUJLHDKUJMUNHK-LKGZUBSMSA-L 856.003 16.910 30 30 KKEC N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1Sc1ccccc1NC(=O)Nc1cccc(C(F)(F)F)c1 95703728 LKTSMCBGJOVZRR-UHFFFAOYSA-N 564.536 8.515 30 30 KKEC CCCCCCCCCCCC[Sn](CCCCCCCCCCCC)(SCCC(=O)OCCCCCC(C)C)SCCC(=O)OCCCCCC(C)C 198021110 PZFKTBOCRDJZHY-UHFFFAOYSA-L 892.083 16.036 30 30 KKEC CCCCCCCCCCCCCCO[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 585139025 ZKJCJOBODMKHLW-LGAHXNORSA-N 583.042 13.114 30 30 KKEC CSc1sc(-c2ccnc(SCCS(=O)(=O)c3ccc(Cl)cc3)n2)c(-c2ccccc2)c1C#N 2154170 RTQKIEYTYWRVGI-UHFFFAOYSA-N 544.148 6.685 30 30 KKEC CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)Cc1ccccc1 150559747 ATKGMTVCAHLTOJ-UHFFFAOYSA-N 865.622 21.788 30 30 KKEC CCCCCCCCCCCCCCCCCCC(=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 95099863 VHYWECIJXTVRSG-JVNOGAHCSA-N 667.160 14.591 30 30 KKEC CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)(COC(=O)CCCCCCC)COC(=O)CCCCCCCCC 150387175 AMVDHHPLWPTQMD-UHFFFAOYSA-N 697.051 11.148 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(O)nc(NCC(C)(C)C)nc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 299803281 GISJUPLAKCKGSI-YWDFTHBQSA-N 839.975 8.964 30 30 KKEC C/C(=N\c1c(C)n(C)n(-c2ccccc2)c1=O)c1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(/C(C)=N/c5c(C)n(C)n(-c6ccccc6)c5=O)c4c3O)c(O)c12 604933953 OBWCETPUAGBWRH-KVFIQZADSA-N 917.076 10.634 30 30 KKEC Cc1nc(-c2ccc(Cl)cc2)sc1C(CS(=O)(=O)c1ccccc1)=NOCc1cccc(C(F)(F)F)c1 725274062 BDCGCEKRHYMOKC-UHFFFAOYSA-N 565.038 7.186 30 30 KKEC Cc1cc(Sc2nc(N[C@@](C)(C#N)C(C)C)nc(Sc3cc(C)c(Cl)cc3Cl)n2)c(Cl)cc1Cl 3118305 IFLDVRCASKENNY-QHCPKHFHSA-N 573.402 8.755 30 30 KKEC CCOC(=O)CCc1cc(/N=C/c2cc(Cl)cc(Cl)c2O)c(O)c(/N=C/c2cc(Cl)cc(Cl)c2O)c1 2160740 OXYQYOCSRAZHKJ-CHBSYIIJSA-N 570.256 7.414 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)N1CCN(CCO)C(=O)N(CCO)CCN(C(=O)CCCCCCCCCCCCCCCCC)C1=O 150383225 GWDOXPUQJKXPGI-UHFFFAOYSA-N 793.232 11.009 30 30 KKEC CCCCCCCCCCCCNC(=N)NC(=S)NC(=S)NCCCCCCCCCCCC 95660890 VHQQIJLLNKWOST-UHFFFAOYSA-N 513.906 7.691 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1OC(=O)CCCCCCC/C=C\CCCCCCCC 150361399 HRVSBYATFNBGOX-GIVMLJSASA-N 693.063 10.637 30 30 KKEC CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)NC)cc1NC(=O)[C@H](C(=O)C(C)(C)C)n1cncc1C(=O)OC 150388328 GIFUEPRVNOQDJA-HKBQPEDESA-N 676.921 7.233 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CCCCCCCC)CCCCCCCCCC 111398947 GECRRQVLQHRVNH-RDPSYFCGSA-N 563.008 13.465 30 30 KKEC CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCCCCO[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O)OP(=O)(O)O 223578097 QOUFFQAQGWFCBL-UMQVGSDMSA-N 970.085 8.085 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]([C@@H](C)OC(=O)CCCCCCC/C=C\CCCCCCCC)[N+](C)(C)C 113582472 KTUKKZCIBCYJAB-GDZGREJTSA-N 663.105 12.569 30 30 KKEC Cn1nnnc1SCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@H](/N=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)[C@H]2SC1 256069225 GBMJGDROKPJJCD-HPHKWRFBSA-N 710.926 6.593 30 30 KKEC CCOC(=O)c1cc(C#N)c(Sc2ccccc2NC(=O)Nc2ccc(Cl)cc2)nc1C(F)(F)F 3129656 MJOMZLFOAMSCAX-UHFFFAOYSA-N 520.920 6.597 30 30 KKEC C=CCn1c(SCc2ccc(Cl)cc2)nnc1-c1sc2nnc(-c3ccccc3)c(-c3ccccc3)c2c1N 8636628 MXCPCDDUTICAPK-UHFFFAOYSA-N 567.143 7.998 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)NCCN1CCN=C1CCCCCCC/C=C\CCCCCCCC 111417281 VASZKKUIFVKZER-CLFAGFIQSA-N 614.060 11.892 30 30 KKEC O=C(Nc1cccc(F)c1C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1cccc(C(F)(F)F)c1 3078768 MMFKSTVUCALUKS-UHFFFAOYSA-N 504.789 7.021 30 30 KKEC COc1ccc(OC)c(S(=O)(=O)/N=C(\Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)SC)c1 8715205 CSYQMLRTTPTKTB-UHFFFAOYSA-N 502.458 5.261 30 30 KKEC COc1cc(/C=N/[C@@H](Cc2ccccc2)c2ccccc2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1 12369395 DIIDXSOBIHSJAR-DYDGXOQUSA-N 525.601 6.343 30 30 KKEC CO[C@H]1C[C@H](O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N\O)[C@H]4OC/C(=C/C=C/[C@@H]2C)[C@@]34O)O[C@@H](C)[C@@H]1O 2265302121 AFJYYKSVHJGXSN-FSMLOECFSA-N 769.973 6.070 30 30 KKEC CCCCCCCCCCCCc1c(O)cccc1Sc1cccc(O)c1CCCCCCCCCCCC 100122355 LFWMFKWXSUMMFQ-UHFFFAOYSA-N 554.925 12.176 30 30 KKEC CCCCCCCCCCCCCC[C@H](O)COP(=O)(O)OC[C@@H](O)CCCCCCCCCCCCCC 100305350 XDMARPMWIHTFGV-ACHIHNKUSA-N 578.856 10.024 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)[C@@H](/N=N/c1c(Cl)cc(Cl)cc1S(=O)(=O)O)C(=O)OCC 103824116 GQDIVMMZRYJYGZ-ZDVLJFOBSA-N 607.641 9.086 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)OCCCOC(=O)CCCCCCC/C=C\CCCCCCCC 111389267 DAGUWHQPUZIHIC-CLFAGFIQSA-N 605.001 12.538 30 30 KKEC CCCCCCCC[Sn](CCCCCCCC)(OC(=O)[C@@H](CC)CCCC)OC(=O)[C@@H](CC)CCCC 196002403 QHZLCTYHMCNIMS-XMLXSDHASA-L 631.571 10.669 30 30 KKEC CC(C)CO[C@H]1C[C@H](c2ccccc2)C(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)=C(c2ccccc2)O1 223754691 GJYSYEHCVSPTGM-RTBURBONSA-N 606.959 7.668 30 30 KKEC C/C(=C\C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 95748054 RORRIEDAKOHZNY-XNWCZRBMSA-N 524.305 7.716 30 30 KKEC C/C=C/C(=O)C[C@@H]1CC[C@H](C)[C@H](C(=O)NC[C@H](O)[C@H](C)C(=O)NCCC[C@@H]2O[C@]3(CCC[C@H](CC[C@H](C)/C=C(\C)[C@H](C)O)O3)CC[C@@H]2C)O1 263589767 RKIXKDWEDHZIQD-MZGDNZJDSA-N 690.963 5.539 30 30 KKEC C=C(C)[C@@H]1CC[C@]2(C(=O)NCCOCCOCCN3C(=O)C=CC3=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 2265352367 VUNXPBTXZDTAMO-KUFQZFQGSA-N 666.944 6.079 30 30 KKEC CCCCCCCCCCN(CCCCCCCCCC)C(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=O 95742946 PEHRQEHPADAAFA-UHFFFAOYSA-N 593.765 9.438 30 30 KKEC CCCCCCCC/C=C/CCCCCCCC1=NCCN1CCNCCN1CCN=C1CCCCCCC/C=C/CCCCCCCC 111409840 SHYGBSBJZGNMJT-XPWSMXQVSA-N 682.183 12.079 30 30 KKEC CCCCCCCCCCCC[Sn](CCCCCCCCCCCC)(OC(=O)/C=C\C(=O)OCCCCCC(C)C)OC(=O)/C=C\C(=O)OCCCCCC(C)C 198035667 AARHLQFEUGOVLL-KKUWAICFSA-L 911.935 13.988 30 30 KKEC CCCCCCCCCCCCCCCCCCNc1cc(NC(=O)CCC)c2c3c(ncnc13)-c1ccccc1C2=O 218434156 UOEZLWAZNDOUOU-UHFFFAOYSA-N 584.849 10.253 30 30 KKEC N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1S[C@H](C(=O)Nc1cc(Cl)c(Cl)cc1Cl)c1ccccc1 8648815 FHJFRUULPWSHKY-QFIPXVFZSA-N 598.886 9.133 30 30 KKEC COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 271776577 PGTNFMKLGRFZDX-KABCTHMWSA-N 833.923 8.470 30 30 KKEC Cc1cccc(N=C2C=CC(=C(c3ccc(Nc4cccc(C)c4)cc3)c3ccc(Nc4ccc(S(=O)(=O)O)c(C)c4)cc3)C=C2)c1 150344774 IIXWWFPZFCVALL-UHFFFAOYSA-N 637.805 10.046 30 30 KKEC COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(=O)nc(NC(=O)C(C)C)[nH]c43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 215603074 FDRMKYVTIFSDPR-MAHIOZHZSA-N 839.931 7.689 30 30 KKEC CCCCCCCC[Si]1(CCCCCCCC)c2cc([Sn](C)(C)C)sc2-c2sc([Sn](C)(C)C)cc21 221702823 SUWOIAAVEUXBTC-UHFFFAOYSA-N 744.404 9.164 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=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 2265362142 RJECHNNFRHZQKU-CUYLPOATSA-N 651.117 13.977 30 30 KKEC C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CCCCCCCCC 8234264 QWYNFKKVBDGBLL-KFWZAFQTSA-N 600.793 5.139 30 30 KKEC biogenic,in-vitro CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO 111361960 SCQWVCOZCILOSS-UHFFFAOYSA-N 593.122 15.213 30 30 KKEC CCCCCCCCCC[C@H](CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC(C)C 111911614 QNJOVLAFLJQFBF-QNGWXLTQSA-N 565.024 13.545 30 30 KKEC CCCCCCCCCCCCCCCCOC(=O)Nc1ccc(Cl)c(NC2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2)c1 150640207 NBLZYZCFWBIZBH-UHFFFAOYSA-N 672.525 11.492 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P@](=O)(O)OCC[N+](C)(C)C 32822177 IHNKQIMGVNPMTC-VWLOTQADSA-O 524.700 5.992 30 30 KKEC in-vitro CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCCCC)C(=O)OC 103822905 AZBYGKBIIOPZCG-LQFQNGICSA-N 566.996 12.269 30 30 KKEC CN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)c3ccccc3C2(C)C)C(C)(C)c2ccccc21 828022263 IWKWVRXEKCOQTG-UHFFFAOYSA-O 742.000 9.500 30 30 KKEC CCCCCCCCCCCCCC[C@H](C)OC(=O)CCCCC(=O)O[C@H](C)CCCCCCCCCCCCCC 100305395 FRBBYVCAMAHYTI-TYHGNQNSSA-N 595.006 12.593 30 30 KKEC C=CCO[C@H](c1ccnc2ccccc12)[C@@H]1C[C@H]2CC[N@+]1(Cc1ccc3ccc(C[N@+]45CC[C@@H](C[C@H]4[C@H](OCC=C)c4ccnc6ccccc46)[C@@H](CC)C5)cc3c1)C[C@H]2CC 604972793 TVXCGFOSVSNLPF-ILCLUWLMSA-N 827.170 12.094 30 30 KKEC CCCCCCCCCCCCCCCCOC(=O)C[C@](C(=O)O)(C1CC(C)(C)NC(C)(C)C1)[C@@](C(=O)O)(C1CC(C)(C)NC(C)(C)C1)[C@H](C(=O)O)C1CC(C)(C)NC(C)(C)C1 198022128 IMLCCJRGKLFWKO-GWRJQMJGSA-N 876.318 10.914 30 30 KKEC COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(O)nc(NC(=O)C(C)C)nc43)[C@H](OC)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 271775114 IRRDHRZUOZNWDJ-PTXKEHGESA-N 869.957 7.726 30 30 KKEC CCCCCCCCCCCCCCCCOc1ccc(C(=O)CC(=O)Nc2nc(-c3cccc(S(=O)(=O)O)c3)cs2)cc1 111895145 VSBJYWHJVLTLIT-UHFFFAOYSA-N 642.884 9.128 30 30 KKEC CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCCCCCCC/C=C\CCCCCCCC 111899145 SFUDABXTUIYDDF-CLFAGFIQSA-N 588.062 13.738 30 30 KKEC CCCCCCCCCCCCCCC[C@H](OCC(C)(C)[C@@H](O)C(=O)NCCCO)[C@H](O)C[N+](C)(C)CCC 263584126 KJQQUCQHVFVKLK-NGDRWEMDSA-O 559.897 5.586 30 30 KKEC CO[C@H]1/C=C/O[C@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C 2265381540 LPUNEQQTZOWCNO-IYSBFHPGSA-N 835.008 5.077 30 30 KKEC CCN(CC)c1ccc2nc3ccc(/N=N/c4ccc(N(CC)CCC#N)cc4)cc3[n+](-c3ccccc3)c2c1 31361804 OJJPSGLODQDMMA-UHFFFAOYSA-N 528.684 7.666 30 30 KKEC CCCCC(=O)O[C@]1(C(=O)COC(C)=O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](OC(=O)C(F)(F)F)C[C@@]21C 118912872 GKEBOFIHEAHZCK-UONYAPGBSA-N 614.629 5.321 30 30 KKEC CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCNc1cc([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c1 150352451 RLTHZYLHHOPECX-QTEFMMDCSA-N 870.051 6.644 30 30 KKEC CCCCCCCCCCC[C@H](O)CNCCN(C)CCN(C[C@@H](O)CCCCCCCCCCC)C[C@H](O)CCCCCCCCCCC 575171520 PJUYROACXJIHTE-AAVUUNPCSA-N 712.246 10.655 30 30 KKEC C=CC(=O)OC[C@H](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)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F 150348307 KFXCWKVNSWWAAO-RXMQYKEDSA-N 798.224 8.653 30 30 KKEC Cc1ccc(S/N=C2\C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(CSc4nnnn4C)CS[C@H]23)cc1 139678288 OHDXOYHNWXYTAL-BQUQIILOSA-N 614.778 5.261 30 30 KKEC CCCCCCCCCCCC[C@H](O)CN1CC[C@@H]1N[C@H]1CCN1C[C@H](O)CCCCCCCCCCCC 267326328 JLPHBVBOFCAJMX-KMKAFXEASA-N 551.945 7.983 30 30 KKEC O=C1C(=Cc2cccc(Br)c2)[C@@H](c2ccccc2)c2cccc(Oc3ccc(Cl)cc3)c21 2265276214 VQMNEGHZTXSVJI-SANMLTNESA-N 501.807 8.307 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](c3c[nH]c(=O)[nH]c3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 97974360 IMFUMPDKLUNINC-ORPMVLRESA-N 730.799 6.580 30 30 KKEC CCCCCCCC[Sn](CCCCCCCC)(SCCOC(=O)CCCCCCC)SCCOC(=O)CCCCCCC 195914514 WZVSYXVXOCRCLO-UHFFFAOYSA-L 751.813 12.423 30 30 KKEC CCCCCCCCCCCc1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1-c1ccccc1C(F)(F)F 95703761 VPMAKVHMJICXCL-UHFFFAOYSA-N 567.121 8.744 30 30 KKEC C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(O)(CCCC)CCCC)C[C@@H](O)C[C@@H]1O 96336975 ANJWCUOTPXGMEY-SPMLZIRESA-N 500.808 8.045 30 30 KKEC CCCCCCCCCCOC(=O)/C=C\C(=O)O[Sn](CCCC)(CCCC)OC(=O)/C=C\C(=O)OCCCCCCCCCC 196002363 WPMZBGWYNQCTRW-YFQJWWFYSA-L 743.611 9.595 30 30 KKEC CC(C)C1=C2[C@H]3CC[C@H]4[C@@H](CC[C@@H]5C(C)(C)[C@@H](OC(=O)CC(C)(C)C(=O)O)CC[C@]45C)[C@]3(C)CC[C@@H]2[C@H]([C@@H](O)CN(CCN(C)C)Cc2ccc(Cl)cc2)C1=O 575319702 MPKOSLDTYNOWSR-FHPHAZKBSA-N 795.546 8.924 30 30 KKEC C#CCNC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C2/N(CC)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21 575409805 ORXCITITVUDFJM-UHFFFAOYSA-O 955.144 6.480 30 30 KKEC CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85589214 FORFDCPQKJHEBF-WUMAEJNYSA-O 787.137 12.356 30 30 KKEC in-vitro O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N/N=C/c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1 95742729 OAZQQTCOFLJOEE-BEJOPBHTSA-N 556.297 7.265 30 30 KKEC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O/N=C(\N)c1c(-c2c(F)cccc2Cl)noc1C 8648826 ZIXLTKMQVMGBGG-UHFFFAOYSA-N 523.735 6.190 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC[C@H](O)CCCCCCCCC 100308294 IGBQVHZKDCXCLW-LDLOPFEMSA-N 609.077 13.584 30 30 KKEC O=C1C(c2sc(N(Cc3ccccc3)Cc3ccccc3)nc2-c2ccccc2)=C(O)/C1=C1/C=NC(=[N+](Cc2ccccc2)Cc2ccccc2)S1 150342263 UVULNDRUMYHGJZ-UHFFFAOYSA-O 715.924 9.709 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COCc1ccccc1)OC(=O)CCCCCCCCCCCCCCCCC 150387936 ZNFWQBHGTAKSQU-SJARJILFSA-N 715.157 14.181 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CCCCCCCC)CCCCCCCCCC 100113447 HXVCOQUDJKMJQY-QNGWXLTQSA-N 565.024 13.689 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@H]1OC[C@@H](O)[C@@H]1OC(=O)CCCCCCCCCCCCCCCCC 150347203 IJCWFDPJFXGQBN-JMYKXRSXSA-N 963.564 17.897 30 30 KKEC endogenous,in-man FC(F)(F)C(F)(F)c1nc(C(F)(F)C(F)(F)F)c(C(F)(F)C(F)(F)F)c(C(F)(F)C(F)(F)F)c1C(F)(F)C(F)(F)F 150365049 DRMKQHAVQKBFGA-UHFFFAOYSA-N 669.122 9.352 30 30 KKEC CCCCCCCCCCCCCOB(OCCCCCCCCCCCCC)OCCCCCCCCCCCCC 195750961 VDIBRAAMAUQZOL-UHFFFAOYSA-N 608.886 13.954 30 30 KKEC C=C(C)C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC 103824077 SHQYAJAWSIGGSP-UHFFFAOYSA-N 534.954 12.829 30 30 KKEC CCCCCCCCCCCC[Sn](SCC(=O)OCCCCCC(C)C)(SCC(=O)OCCCCCC(C)C)SCC(=O)OCCCCCC(C)C 195762653 BRTAUCXEBFNCRH-UHFFFAOYSA-K 898.024 13.325 30 30 KKEC CC(C)CO[C@@H]1C[C@@H](c2ccccc2)C(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)=C(c2ccccc2)O1 223754740 GJYSYEHCVSPTGM-OALUTQOASA-N 606.959 7.668 30 30 KKEC O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C1\CCCC[C@@H]1CCS(=O)(=O)c1ccc(Cl)cc1 8648404 BKLRSXBIJKSCDS-QZZRYQNYSA-N 503.930 6.089 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OCC(Cl)COC(=O)CCCCCCCCCCCCCCCCC 72399768 PYMWUYDMRZYIBN-UHFFFAOYSA-N 643.478 13.203 30 30 KKEC in-vitro CCCCCCCCCCCCCCCCCCOC(=O)[C@H](CCCCCC)CCCCCCCC 103823196 SHINCAFTGSFLIN-MGBGTMOVSA-N 508.916 12.128 30 30 KKEC CC1(C)[C@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@]12OC(=O)CCC2=O 223479473 SWBIIBGMRYWVGA-KFCPNJIASA-N 552.752 6.697 30 30 KKEC CCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC 59684662 TWVUZTCVZAHCIE-XFQWPLCWSA-N 583.983 9.538 30 30 KKEC in-vitro CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)c1ccccc1C(N)=O 100057508 BQIYUGUCNTVOJE-UHFFFAOYSA-N 669.136 13.751 30 30 KKEC COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(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 150349373 JFFSFQRVIPPCBC-CDQZOQJGSA-N 863.949 8.095 30 30 KKEC COc1ccc(C[C@H]2NC(=O)/C=C/C[C@H]([C@H](C)[C@@H]3O[C@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl 203261709 LSXOBYNBRKOTIQ-CKPMVOCGSA-N 669.215 5.124 30 30 KKEC CCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCCCCCCCCC 100118342 QSLBMRULKKYEHX-UHFFFAOYSA-N 612.977 10.006 30 30 KKEC C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](Oc1nc(-c2ccccc2)nc(O[C@@H](c2ccnc3ccc(OC)cc23)[C@H]2C[C@H]3CCN2C[C@@H]3C=C)c1-c1ccccc1)c1ccnc2ccc(OC)cc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c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 2265279691 VDQQEHOGTHMEQA-UHFFFAOYSA-N 680.486 7.449 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC)OC(=O)CC 100308274 OCYWSQCIAYHRRU-NDEPHWFRSA-N 526.799 8.627 30 30 KKEC CCCCCCCC/C=C\C=C/C=C\C=C/CCCC(=O)O[C@H](C)c1cc(OC)c(OC)cc1[N+](=O)[O-] 103665155 WKZBLTIRGFQZJU-OOCZOOBUSA-N 513.675 8.362 30 30 KKEC CCCCCCCCCCCC[Sn](CCCCCCCCCCCC)(SCCC(=O)OCCCCCCCCCC)SCCC(=O)OCCCCCCCCCC 198025363 OGYQJYUEGRTCLN-UHFFFAOYSA-L 948.191 17.885 30 30 KKEC N/C(=N\OC(=O)c1cccnc1Oc1ccccc1)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 8626671 MOICANHFPBOHFN-UHFFFAOYSA-N 538.438 6.071 30 30 KKEC CCCCCCCCCCCCCC[C@H](O)COP(=O)(O)OC[C@H](O)CCCCCCCCCCCCCC 100305340 XDMARPMWIHTFGV-MEKGRNQZSA-N 578.856 10.024 30 30 KKEC CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCC[C@@H](O)CCCCCC 100309377 UGJBFCXWPCFKSG-DHUJRADRSA-N 552.969 12.023 30 30 KKEC O=C1C(Nc2ccc(OC(F)(F)F)cc2)=C[C@H](c2ccc(C(F)(F)F)cc2)N1c1ccc(OC(F)(F)F)cc1 100384699 BNPBBOCVWNKRSR-OAQYLSRUSA-N 562.388 7.587 30 30 KKEC C=CCN1c2nc3ccccc3nc2N(CC=C)C1/C=C/c1c(-c2ccccc2)n(C)c2ccc([N+](=O)[O-])cc12 104964988 ICOKJQSLYUDKNZ-FBMGVBCBSA-N 528.616 6.735 30 30 KKEC CCCCCCCCCCCC[Sn](CCCCCCCCCCCC)(SCC(=O)OCCCCCCCCCC)SCC(=O)OCCCCCCCCCC 198035698 DSZRMMSYVNJDKA-UHFFFAOYSA-L 920.137 17.105 30 30 KKEC COc1ccc(C(OCC2=C[C@H]3[C@@H]4C(C)(C)[C@]4(O)C[C@@H](C)[C@]3(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)(c2ccccc2)c2ccccc2)cc1 299803311 HUVMGSMKPUVBNF-APXKIQRHSA-N 620.786 5.984 30 30 KKEC CCCCCCCCCCCCCNc1ccc2ccccc2c1/N=N/c1ccc(/N=N/c2ccccc2C)cc1C 111879866 QAGZJRBUGVRFNF-HHKNSCEGSA-N 561.818 13.010 30 30 KKEC CCCCCCCCCC(=O)N[C@@H](CCC(=O)N(CCNC(=O)c1nc(-c2ccccc2)oc1-c1ccccc1)Cc1ccccc1)C(=O)O 67914961 WEKFGLUSHCQPGG-XIFFEERXSA-N 680.846 7.258 30 30 KKEC CCCCCCCCCCC[C@@H](CCCCCCCC)OC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC 100094449 HQRJTRSKPWEIII-QILGKCCBSA-N 579.007 12.578 30 30 KKEC CCCCCCCCn1c(C)c([C@@]2(c3ccc(N(CC)CC)cc3OCC)OC(=O)c3cccnc32)c2ccccc21 100401731 NLCOOYIZLNQIQU-PSXMRANNSA-N 567.774 8.412 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](CCCCCCCC)CCCCCCCCCC 111398951 GECRRQVLQHRVNH-CNBVPXIXSA-N 563.008 13.465 30 30 KKEC CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCO[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O)OP(=O)(O)O 223578157 QOUFFQAQGWFCBL-OOKDVVHRSA-N 970.085 8.085 30 30 KKEC CCC(=O)[C@@]1(C)O[C@H]1[C@H](C)C[C@@H](C)[C@H]1OC(=O)C[C@@]2(O)CC=C(C)[C@H](O2)/C(C)=C/CCC[C@@H](O[C@H]2C[C@@H](OC(=N)O)[C@H](O)[C@@H](C)O2)/C=C/[C@H](C)[C@@H](O)[C@H]1C 2265381544 VROYMKJUVCKXBU-OPXAFUJOSA-N 763.966 5.589 30 30 KKEC CCCCCCCCCCCCCCCCOC(=O)C[C@](C(=O)O)(C1CC(C)(C)N(C)C(C)(C)C1)[C@](C(=O)O)(C1CC(C)(C)N(C)C(C)(C)C1)[C@H](C(=O)O)C1CC(C)(C)N(C)C(C)(C)C1 198021674 HLNSNSZMBQAMOQ-GKOOBLDDSA-N 918.399 11.941 30 30 KKEC CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCCOCCCCCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 263589381 JDZNASFMUYZSCS-REYDNIEOSA-N 712.025 9.684 30 30 KKEC C=C[C@@H]1CN2CC[C@@H]1C[C@H]2[C@@H](Nc1c(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)c1ccnc2ccc(OC)cc12 1848349954 PKQBGWDNBVWQDJ-QCOILQKOSA-N 644.616 6.539 30 30 KKEC C=C1S/C(=N\c2ccccc2OC)N(C(=O)c2c(-c3ccccc3Cl)noc2C)C12CCCCC2 2143032 DUQDFUVWATVTKW-WCTVFOPTSA-N 508.043 7.405 30 30 KKEC 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 253533028 IIQBCCXHYIEQTC-AXNGDHQNSA-N 564.599 7.197 30 30 KKEC CCCCCCCCCCCCCC[C@H](C)OC(=O)CCCCC(=O)O[C@@H](C)CCCCCCCCCCCCCC 100305399 FRBBYVCAMAHYTI-ZPGRZCPFSA-N 595.006 12.593 30 30 KKEC C[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(C)O)C/C1=N\N=C1/C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(C)O)[C@@]2(C)C[C@H]1C 8214604 POPWFGNRCCUJGU-RSSVFQIBSA-N 633.018 9.863 30 30 KKEC in-man C=CCN(c1ccccc1C1=N/C(=C\c2ccccc2Cl)C(=O)O1)S(=O)(=O)c1ccc(Cl)cc1 8626803 SUWCOVSVYSIYRX-JWGURIENSA-N 513.402 5.719 30 30 KKEC O=C1O[C@@H](C/C(=N/N=C(/C[C@@H]2OC(=O)c3ccccc32)c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)c2ccccc21 8648174 UNXIQXFQZXIADY-QTOHMTTMSA-N 590.548 6.300 30 30 KKEC C=C[C@@H]1C[C@H]2CCN1[C@@H]([C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc3ccc(OC)cc13)C2 2265362115 LXFNBQUWZAYGCS-MCXCOIBOSA-N 594.625 7.348 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC 32792385 BYSIMVBIJVBVPA-FAIXQHPJSA-O 763.115 12.024 30 30 KKEC CCOC(=O)[C@](O)(c1ccc(NC(NC(=O)c2ccc(C)cc2)(C(F)(F)F)C(F)(F)F)c(C)c1)C(F)(F)F 95725704 RPKKROYKJWTCAO-LJQANCHMSA-N 560.413 5.279 30 30 KKEC CC1(C)CCN2CCC(C)(C)C3=C2C1=CC(=C1C(=O)C(c2cc4c5c(c2O)C(C)(C)CCN5CCC4(C)C)C1=O)C3=O 2265385721 IUAIAICULKEADQ-UHFFFAOYSA-N 568.758 6.018 30 30 KKEC CCCCCCCCCCC[C@@H](CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@@H]1OC(=O)CCCCCCCCc1ccccc1)OC(=O)CCCCCCCCc1ccccc1 150340789 CMFLZLVEEJRCCP-FXBVOUFBSA-N 918.244 9.450 30 30 KKEC CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)c2cc3ccccc3o2)O1 4214532 OSWKQSQWSQSPQH-GNFRAIDCSA-N 578.633 5.030 30 30 KKEC biogenic,in-man C[C@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccncc4)n3Cc3ccccc3)c2C#N)C1 8636908 HJKZGASXCMWJGK-KRWDZBQOSA-N 500.653 5.177 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OCC1(CC)COC2(C[C@](C)(CC)N(OC(C)=O)[C@@](C)(CC)[C@@H]2C)OC1 115317979 GGZAHARVCVECSS-WKUBXGJJSA-N 637.987 10.088 30 30 KKEC CCCCCCCCCCCCCCCCCCOc1ccccc1C(=O)CC(=O)Nc1cc(S(=O)(=O)Nc2ccccc2)ccc1Cl 150646986 DFKPOYWYIKFZJL-UHFFFAOYSA-N 697.382 10.993 30 30 KKEC CCN(CC)c1ccc(N=C2C=C(C(=O)NCCc3ccccc3NC(C)=O)C(=O)c3ccccc32)c(C)c1 606508549 XFESIBWPGWHDKC-UHFFFAOYSA-N 522.649 5.402 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1ccc(Cl)cc1Cl 100336496 HPUYEUTXMLWFIL-UHFFFAOYSA-O 528.673 9.338 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](COCc1ccccc1)COC(=O)CCCCCCCCCCCCCCC 150354747 AJMOVVFVYJNDBQ-QIQFVIEISA-N 685.087 13.177 30 30 KKEC CCCCCCCCCCCCCCCC=CC(=O)N(O)CCCC[C@H](NC(=O)[C@@H]1COC(=C2C(=O)C=CC=C2C)N1)C(=O)O[C@H](CC)[C@H](C)C(=O)N[C@H]1CCCCN(O)C1=O 2265369530 AJNSBBWGTPIBLK-ISDFOFPJSA-N 870.142 7.026 30 30 KKEC CCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCCCCCC 100310513 DVXXGJIEZNWCNE-UHFFFAOYSA-N 595.006 12.596 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)O[C@]1(CCCC[C@]2(OC(=O)CCCCCCCCCCCCCCCCC)C3=N[C@@]2(CO)CO3)C2=N[C@@]1(CO)CO2 238790241 CLNNXECQDLFEGY-YUZLDYPQSA-N 845.260 11.981 30 30 KKEC CCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)C[C@H](C)O 82184408 NMAPZVTXYIRODR-FAIXQHPJSA-N 595.118 13.337 30 30 KKEC CCCCCCCCCCCC[C@H](C)c1c(O)ccc(O)c1[C@@H](C)CCCCCCCCCCCC 111882253 DYMGYNNPBKCPPZ-KYJUHHDHSA-N 502.868 11.927 30 30 KKEC CCCCCCCCCCCCCCCCOc1ccccc1C(=O)CC(=O)Nc1nc(-c2ccccc2)cs1 111893467 SSGFKDXGKBJUNX-UHFFFAOYSA-N 562.820 9.882 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO)[C@@H](O)CCCCCCCCCCCCCCC 113057216 MJQIARGPQMNBGT-WROJXOJUSA-N 565.968 10.343 30 30 KKEC CCCCCCCCCCCC(=O)O[Sn](C)(C)O[Sn](C)(C)OC(=O)CCCCCCCCCCC 196002697 VAWAFWLZHMUXMD-UHFFFAOYSA-L 712.189 9.335 30 30 KKEC CCCCCCCC[C@H](CCC)O[C@H](Oc1cc(C(=O)O)cc(O[C@H](O[C@H](CCC)CCCCCCCC)c2ccccc2)c1O[C@@H](O[C@@H](CCC)CCCCCCCC)c1ccccc1)c1ccccc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c1c2ccccc2cc2ccccc12)C(=O)O 95696929 DSTUBCZZXMAOGS-SSEXGKCCSA-N 504.711 9.474 30 30 KKEC Cc1cc(C)n2nc(CC3=C(O)C[C@@](CCc4ccc(C(C)(C)C#N)c(F)c4)(C4CCCC4)OC3=O)nc2n1 101142738 XPRDGKCNHYYXEJ-PMERELPUSA-N 531.632 5.545 30 30 KKEC C=CC[N+]1([C@@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](N6CCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2OC(C)=O)CCCC1 206466361 LBWBPSXAJLSPRH-QXVSOUIWSA-N 513.787 5.171 30 30 KKEC C=C(C)[C@@H]1CC[C@]2(C(=O)NCCN=[N+]=[N-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 2265352362 VBNQDRDBAHGKFV-BWXYOZBYSA-N 524.794 7.431 30 30 KKEC CS/C(=N\S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1)N1C[C@@H](C)C[C@H](C)C1 6161595 AYEIBLQKUIMIHL-CTTCYUEUSA-N 542.674 6.005 30 30 KKEC C[N+](C)(C)CCC/N=C(\O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 59213055 VJAUUPGCVZMKLX-UHFFFAOYSA-O 513.265 5.413 30 30 KKEC C=C1[C@@H](O)[C@@H]2O[C@@]3(CC[C@H](/C=C/[C@@H](C)[C@H]4CC(C)=C[C@@]5(O[C@H](C[C@@](C)(O)CO)CC[C@H]5O)O4)O3)CC[C@H]2O[C@H]1[C@@H](O)C[C@H](C)[C@H]1O[C@@]2(CCCCO2)CC[C@H]1C 604933964 ZZNQQYSOWRXXJH-HEVSADKFSA-N 791.032 5.121 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)NCCN(C)CCOC(=O)CCCCCCC/C=C\CCCCCCCC 142042653 ZRQMMVFONDPSDN-AUYXYSRISA-N 647.086 11.653 30 30 KKEC CCCCCCCCCCCCC/C=C/C[C@@H]1CC(=O)N(CCCCCCCCCCCCCCCCCC)C1=O 111896465 PQNJPWTVYGXVTK-XPCATTNXSA-N 573.991 12.270 30 30 KKEC CCOC1=NN(c2ncc(C(F)(F)F)cc2Cl)C(=O)[C@H]1C=NOCc1ccc(Cl)cc1Cl 255965316 BRQDPYFUMXLLFK-ZDUSSCGKSA-N 509.699 5.576 30 30 KKEC CC(=NOc1cccc(ON=C(C)c2ccc(Oc3ccccc3)cc2)n1)c1ccc(Oc2ccccc2)cc1 254592912 NCLJFGTYRSGZMO-UHFFFAOYSA-N 529.596 8.272 30 30 KKEC CCCCCCCCCCCCCCCC=CC(=O)N(O)CCCC[C@H](NC(=O)[C@@H]1COC(=C2C(=O)C=CC=C2C)N1)C(=O)O[C@H](CC)[C@H](C)C(=O)N[C@@H]1CCCCN(O)C1=O 2265369531 AJNSBBWGTPIBLK-PGOWGEKASA-N 870.142 7.026 30 30 KKEC N#C[C@]1(Br)O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 150363938 OHKNUKSZCBYQIZ-HOUGBNEZSA-N 684.495 5.534 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](n3c(Br)nc4c(/N=C/N(C)C)ncnc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150663931 IBWDJVOAUCUKQL-MHUJKLTLSA-N 887.817 8.785 30 30 KKEC CCCCCCCCCCCCOC(=O)/C=C\C(=O)O[Sn](CCCC)(CCCC)OC(=O)/C=C\C(=O)OCCCCCCCCCCCC 196003230 IPEIQLRNAOQYPJ-NUJFUEHTSA-L 799.719 11.156 30 30 KKEC C[N+](C)(CCCNS(=O)(=O)CCC(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)C(F)(F)F)CC(=O)O 223466206 OLIPKLFYFITKBO-UHFFFAOYSA-O 771.404 6.127 30 30 KKEC O=P(O)(O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F 60249250 DEHQJCVMUMYUMH-UHFFFAOYSA-N 594.101 6.131 30 30 KKEC C=C(C)C(=O)OC[C@@H](C)OC(=O)Nc1cc(NC(=O)OCCCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc1C 150388387 VORMEUUFGOJQNI-MRXNPFEDSA-N 753.584 6.703 30 30 KKEC CCCCCCCCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[P@](=O)(O)OC[C@H](N)C(=O)O 2265369528 AJFWREUFUPEYII-RGULYWFUSA-N 790.073 11.286 30 30 KKEC CCCCCCCCCCCC/C=C/CC[C@H](CCCCCCCCCCCCCCCCCCCCC)[C@H](O)C(=O)NCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O 2265384798 DAMLYUHJAAMPKB-IJUHVDOSSA-N 960.385 8.147 30 30 KKEC CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC 85563605 NDBRCNIXDRLLSE-GSUBHOBPSA-O 833.165 12.797 30 30 KKEC endogenous,in-man CCCCCCCC[C@H](CCCCCC)C(=O)OCCCCCCCCCCCCCCCC(C)C 111911908 XXJNFNBURBMYRL-XIFFEERXSA-N 508.916 11.984 30 30 KKEC CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(/C)C[C@@H](C)/C=C\C=C3CO[C@@H]4/C(=N\O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 2265385816 YCAZFHUABUMOIM-JPUDHHMSSA-N 555.712 5.394 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)COC(=O)CCCCCCCCCC[C@@H](O)CCCCCC 111900421 VIALDFXTEOLLGO-WZYYJWNZSA-N 681.184 14.115 30 30 KKEC CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCC 111904634 DOGUBKIAUPWEJM-JGCGQSQUSA-N 582.907 10.187 30 30 KKEC CCCCCCCCCCCCCCCCOC(=O)c1ccc2c(c1)[C@@](c1ccc(N(CC)CC)cc1OCC)(c1c(C)n(CC)c3ccccc13)OC2=O 150388275 FGRUXJLXBWXXGP-DYVQZXGMSA-N 751.065 12.315 30 30 KKEC Cc1ccc(C(=O)ON(C)C=CC(=O)c2ccc(N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)cc2)cc1 2265276405 LZVPWDUWWBIYMJ-UHFFFAOYSA-N 558.988 5.789 30 30 KKEC O=S(=O)(Nc1cc(-c2cccs2)nn1-c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 24800189 BQSKQGGQDUBLNS-UHFFFAOYSA-N 535.466 6.578 30 30 KKEC in-vitro Cc1cc(C)c(S(=O)(=O)OCCN2CN(c3ccccc3)C3(CCN(CCCC4(c5ccc(F)cc5)OCCO4)CC3)C2=O)c(C)c1 299754666 FUKZXDHFSKEKGK-UHFFFAOYSA-N 665.828 5.277 30 30 KKEC C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCOCCOCCOCCCN=[N+]=[N-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 2265352340 NYSGIJBQZLSIKK-BJMSDPACSA-N 685.007 8.261 30 30 KKEC CCCCCCCCCCCCCCCC(=O)OCC(C)(C)OC(=O)CCCCCCCCCCCCCCC 137365481 SDLZWDWJCAHJTI-UHFFFAOYSA-N 566.952 11.814 30 30 KKEC COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccc(Cl)cc4)[nH]c(=O)c32)cc1 1035429 CSCWVRGQKLMHMC-NRFANRHFSA-N 508.043 5.925 30 30 KKEC FC(F)(F)C(F)(C(F)(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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I 150383514 CCRYUWIVRLYGBO-UHFFFAOYSA-N 896.007 10.835 30 30 KKEC O=C(C1=Cc2ccccc2[C@H]2NN3C(c4cccc(C(F)(F)F)c4)=Cc4ccccc4[C@H]3NN12)c1cccc(C(F)(F)F)c1 102924567 USUULTHGZLQPGX-CONSDPRKSA-N 604.554 7.798 30 30 KKEC CCCCCCCCCCCCCC[C@H](O)C[N+](C)(C)CC[C@H]([N+](C)(C)CC)[N+](CC)(CC)CCC 100077486 ITVVLXWNWRCYJD-AJQTZOPKSA-N 514.948 7.594 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OCCN(C)CCOC(=O)CCCCCCCCCCCCCCCCC 100307347 TZMDJYBJDWYXPR-UHFFFAOYSA-N 652.102 12.528 30 30 KKEC CCCCCCCCCCC[C@@H](CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@@H]1OC(=O)CCCCCCCCc1ccccc1)OC(=O)CCCCCCCCc1ccccc1 150340786 CMFLZLVEEJRCCP-RABGDVHRSA-N 918.244 9.450 30 30 KKEC CCCCCCCCCc1ccc(Oc2nc(Cl)nc(Nc3cc(/N=N/c4c(C)c(C(N)=O)c(=O)n(CC)c4O)c(S(=O)(=O)O)cc3S(=O)(=O)O)n2)cc1 263584701 ZJPBZSUANPQGEL-CDJCAARLSA-N 807.308 6.557 30 30 KKEC CCCCCCCCN(CCCCCCCC)c1ccc2c(c1)[C@@]1(OC(=O)c3ccccc31)c1ccc(N(CC)CC)cc1O2 111878145 SAGNMSDKVIHAAE-FAIXQHPJSA-N 610.883 10.628 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](C)CN(CCN(C[C@H](C)O)C[C@H](C)O)C[C@@H](C)O 256074108 QFKMMTALBTXNHD-AVQXGDOBSA-N 556.873 5.702 30 30 KKEC Cc1c(N(C(=O)c2cc(-c3cc(Cl)ccc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(O)cc2)cc(C#N)n1C 261178824 VNNWQLOUMFCVJD-XIFFEERXSA-N 717.270 6.756 30 30 KKEC Cc1ccc(S(=O)(=O)OC[C@H](COc2ccc3nc(-c4ccc(C)nc4)ccc3c2)O[C@H]2CCCCO2)cc1 2048541407 NXPRLCJHELTGRA-YZNIXAGQSA-N 548.661 5.610 30 30 KKEC CCCCCCCCCC(C)(CCCCCCCCC)C(=O)OC[C@H](O)CN(C[C@@H](C)O)C[C@@H](C)O 60258782 GBWKVMIBMYVCPK-JCYYIGJDSA-N 515.820 6.242 30 30 KKEC C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(O)(CCCC)CCCC)C[C@@H](O)C[C@H]1O 96336978 ANJWCUOTPXGMEY-JQJWABSMSA-N 500.808 8.045 30 30 KKEC COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@H](F)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 220910845 CKKJPMGSTGVCJJ-BBROOZACSA-N 851.913 8.418 30 30 KKEC CCN1/C(=C\C2=C(O)/C(=C/C3=[N+](C)c4ccc(Cl)cc4C3(C)C)C2=O)C(C)(C)c2cc(C(=O)ON3C(=O)CCC3=O)ccc21 100041628 RRLJXAKQFSXTLC-UHFFFAOYSA-O 615.106 5.590 30 30 KKEC CCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCC)COC(=O)CCCCCCCC 100297789 WISHAYXBCWYEPX-UHFFFAOYSA-N 526.799 8.484 30 30 KKEC CCCCCCCCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)OC(=O)CCCCCCCCCCCCCCC 199863323 MFUSGYGMIFRGOX-UHFFFAOYSA-L 992.729 17.137 30 30 KKEC CCCCCCCCCCCCCCCCCC1=NN(OS(=O)(=O)c2nc3ccccc3s2)C(=O)C1 238790578 VVIZPPGARKRDKB-UHFFFAOYSA-N 535.776 7.766 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC 263589720 PZGGVRFULLAFKR-VYFIUERNSA-N 892.266 6.216 30 30 KKEC C=C[C@@H]1C[C@H]2CCN1[C@@H]([C@@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc3ccc(OC)cc13)C2 2265362114 LXFNBQUWZAYGCS-LCSHPXDJSA-N 594.625 7.348 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)COC(=O)CCCCCCCCCC[C@@H](O)CCCCCC 111900419 VIALDFXTEOLLGO-MJPWBCPGSA-N 681.184 14.115 30 30 KKEC CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC)[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@@H]1O 219075787 YJYLJTYKHUPVKZ-RKBPEZCQSA-N 671.013 9.497 30 30 KKEC CCCCCCCCCCCCCCCC/C=C1/O[C@@H](CCCCCCCCCCCCCCCC)C1=O 95669437 JITFPKAUEWZAOD-JHRPXHEESA-N 532.938 12.581 30 30 KKEC COC(=O)c1sc(SC)c2c1CC(C)(C)C/C2=N/OC(=O)c1ncc(C(F)(F)F)cc1Cl 33384719 DMJGAUMNMHACOH-ZRGSRPPYSA-N 506.955 5.857 30 30 KKEC CCCCCCCC[Sn](CCCCCCCC)(SCC(=O)OCCCCCC(C)C)SCC(=O)OCCCCCC(C)C 196709750 HLRRSFOQAFMOTJ-UHFFFAOYSA-L 751.813 12.135 30 30 KKEC CCCCCCCCCCCCS[Sn](CCCCCCCC)(CCCCCCCC)SCCCCCCCCCCCC 195914219 ZLQKLRJBHMDQPD-UHFFFAOYSA-L 747.957 16.458 30 30 KKEC CCCCCCCC[C@@H]1O[C@@H]1CCCCCCCC(=O)OC[C@H](C)OC(=O)CCCCCCC[C@H]1O[C@@H]1CCCCCCCC 238808960 GQIQPZPZQNIQGQ-QQVMGQLUSA-N 636.999 10.959 30 30 KKEC CCCCCCCCC[C@H](O)[C@H](O)[C@@H]1CC[C@H]([C@@H]2CC[C@H]([C@@H](O)CCCCCCCCCCCCC3=C[C@@H](C)OC3=O)O2)O1 256476838 VODBAMRAIJWVTO-UDJBOWHQSA-N 622.928 7.858 30 30 KKEC COc1cc2cc(c1Cl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c2ccccc2)(C(=O)OCc2ccccc2)C1 1690110373 WIDBHHRDLXTJGP-HVFFJXQPSA-N 693.647 5.639 30 30 KKEC Cc1ccc(C=Cc2cc(C=Cc3ccc(C)cc3)c(C#N)c(SCc3ccc(Cl)c(Cl)c3)n2)cc1 2265276313 RGJDKYZWAHKPOH-UHFFFAOYSA-N 527.520 9.510 30 30 KKEC COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)[C@](C)(N[C@@H](C)c2ccccc2)C(=O)O)cc1OC 2265340016 MNPIKLFVVJCYEE-WPJYYWCQSA-N 603.760 5.631 30 30 KKEC COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(=O)[nH]c3=O)[C@H](F)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150353901 HQHQPAYRJJMYQX-XYBMUCLUSA-N 748.789 6.459 30 30 KKEC CCCCCCCCCCCCOP(Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1 150388638 LUIHRDSKVKNQKL-UHFFFAOYSA-N 670.871 12.372 30 30 KKEC CCCCCCCCCCCCCCCC[C@H](C)COC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(C)=O 65731370 CIVAIADZNGBFHP-LMSSTIIKSA-O 566.781 7.282 30 30 KKEC in-vitro O=S(=O)(Nc1ccc(C(F)(F)F)cc1Cl)c1cc(C(F)(F)F)ccc1OCC(F)(F)F 95704675 RLJHHSCKRNRQGB-UHFFFAOYSA-N 501.754 6.120 30 30 KKEC CCCCCCCCCCCC(=O)OC[C@@H](O)COC[C@@H](O)COC(=O)CCCCCCCCCCC 141927705 IDAYRRHZKNGGCA-HNRBIFIRSA-N 530.787 6.653 30 30 KKEC O=C(Nc1cccc(C(F)(F)F)c1)C(C=NOCc1ccc(Cl)cc1Cl)C(=O)Nc1cccc(C(F)(F)F)c1 254876566 SMLKVFIKVNXFSR-UHFFFAOYSA-N 592.323 7.427 30 30 KKEC CCCCCCCCCCCCCCCCCCNc1ccc(C(=O)CC(=O)Nc2ccccc2Cl)cc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c1cccc(N(C)C(=O)OCC[C@@H](C)OC(=O)N(C)c2cccc(NC(=O)O/N=C(\C)CC)c2)c1 111404813 WJSFTUMQEYGGJK-SRCHTUQQSA-N 612.684 6.980 30 30 KKEC CCCCCCCCCCOc1ccc(/N=N/c2c(S(=O)(=O)NCC)cc3cc(S(=O)(=O)NCC)cc(NC(C)=O)c3c2O)cc1 150555803 NHGVHUVNLBETNN-BSRQYYOTSA-N 675.874 7.035 30 30 KKEC Oc1c(I)cc(I)cc1/C=N/Cc1csc2ccccc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c1ccc(Cl)c(NC(=O)CC(=O)C(C)(C)C)c1 103846750 JRLRLQORDCAMLV-UHFFFAOYSA-N 557.241 8.507 30 30 KKEC Cc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)c1C 1911923697 QARLNMDDSQMINK-BVRKHOPBSA-N 693.808 6.810 30 30 KKEC COc1c(Br)cc(/C(N)=N/OC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1Br 95704533 RSIAQMGOUNZDJA-UHFFFAOYSA-N 578.044 5.968 30 30 KKEC CCCCCCCC/C=C\CCCCCC[C@H](C(=O)OCC)N1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 198019376 VJGPTRNEXYYOBB-GFYHDFSOSA-N 698.980 11.189 30 30 KKEC C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](N6CCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2OC(C)=O)CCCC1 206466437 LBWBPSXAJLSPRH-CQHXYWJFSA-N 513.787 5.171 30 30 KKEC CCCCCCCCCCCCOCCOCCOCCOCCOP(=O)(O)OCCOCCOCCOCCOCCCCCCCCCCCC 150344995 NRPWCKZJQUDHFY-UHFFFAOYSA-N 787.066 9.095 30 30 KKEC CCCCCCCCCCCCCCCCC(=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 520870341 PPQNZVDOBYGOLY-JLZRFZECSA-N 639.106 13.811 30 30 KKEC CO[C@@H]1C[C@H](O[C@@H]2C(C)=CC[C@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)C(=NO)[C@@H]4OCC(=CC=C[C@@H]2C)[C@@]43O)O[C@H](C)[C@H]1O 585662551 AFJYYKSVHJGXSN-MZLCLTOZSA-N 769.973 6.070 30 30 KKEC biogenic CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCCCCCC 111452720 COPUYRGDQIDBFB-HKBQPEDESA-N 526.806 8.800 30 30 KKEC CC(C)C[C@@]1(C2=CN[C@@](Cc3ccccc3)(C[C@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CCOC3)C2=O)NC=C([C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)C1=O 150344333 CQYRFIYZAKSRRG-UPMBQMLSSA-N 791.002 5.516 30 30 KKEC CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(S(=O)(=O)O)cc2S(=O)(=O)O)cc1 150359311 OVIHBYWXLKQIQD-UHFFFAOYSA-O 726.810 6.007 30 30 KKEC CCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)O[Sn](CCCC)(CCCC)OC(=O)/C=C/C(=O)OCCCCCCCCCCCCCCCC 198030762 WKBGYBQIHPLBDZ-PZFJUNEJSA-L 911.935 14.277 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OCC(CC)(CO)COC(=O)CCCCCCCCCCCCCCCCC 111488661 CQDMCVJMVGGZHQ-UHFFFAOYSA-N 667.113 12.985 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO 150387950 PDASDZQPCWGLAC-UHFFFAOYSA-N 901.226 5.999 30 30 KKEC Cc1cc(Oc2ccc(C(F)(F)F)cc2NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C)c1Cl 95748064 NSQSSOOJLJVHDT-UHFFFAOYSA-N 591.879 8.606 30 30 KKEC C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C/C1=N\N=C1/C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@H]1C 8214506 BQDZMZRUXNFTQT-KSJDNICASA-N 604.964 9.083 30 30 KKEC in-man O=S(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCN=C1c1ccccc1SCc1c(F)cccc1Cl 8616580 DKLIYRYAIVUYPK-UHFFFAOYSA-N 611.004 7.650 30 30 KKEC CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 103623836 DIPBYRMTSXMCIM-JSXVGJAVSA-N 551.816 6.223 30 30 KKEC CO[C@@H]1C[C@H](O[C@@H]2C(C)=CC[C@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)C(=NO)[C@@H]4OCC(=CC=C[C@@H]2C)[C@@]43O)O[C@H](C)[C@@H]1O 585662555 AFJYYKSVHJGXSN-VEYQLSBBSA-N 769.973 6.070 30 30 KKEC biogenic CCCCCCCCCCCCCCCCCC(=O)OCCN(CCO)CCOC(=O)CCCCCCCCCCCCCCCCC 111900077 FMTQAFNXXHDQNT-UHFFFAOYSA-N 682.128 11.890 30 30 KKEC C[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(C)O)C/C1=N\N=C1/C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@@H]3CC[C@@]4(C)O)[C@@]2(C)C[C@@H]1C 2265384818 POPWFGNRCCUJGU-AXRBOZNGSA-N 633.018 9.863 30 30 KKEC COc1cc(/N=C/c2cc(Cl)cc(Cl)c2OS(=O)(=O)c2ccc(C)cc2)c(OC)cc1Cl 12369398 CTKTZPWPWINIDP-RPPGKUMJSA-N 514.814 6.491 30 30 KKEC CCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC 66031714 WOTHHEHCEYHCFE-LDLOPFEMSA-O 721.078 11.717 30 30 KKEC in-vitro CCOc1ccc(Nc2ccc([C@H](/C(=N/[C@H]3Cc4ccc3cc4C)c3cccc(S(=O)(=O)O)c3)/C(=N/[C@@H]3Cc4ccc3cc4C)c3cccc(S(=O)(=O)O)c3)cc2)cc1 267326254 HVMPKYFKXDEEDJ-SGUMIVQISA-N 826.009 9.596 30 30 KKEC O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C1\CCCC[C@H]1CCS(=O)(=O)c1ccc(Cl)cc1 8648403 BKLRSXBIJKSCDS-JPSDJXEESA-N 503.930 6.089 30 30 KKEC CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12 885164190 OCDSLZRKFZYMMN-VKVPAIOESA-N 822.054 6.363 30 30 KKEC CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(/C)C[C@@H](C)/C=C\C=C3CO[C@@H]4/C(=N/O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 2265384860 YCAZFHUABUMOIM-HKMRDFPOSA-N 555.712 5.394 30 30 KKEC Cc1cc(C)c(C#N)c(S[C@H](C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)n1 8648802 XRGOTEIHUGVTBC-FQEVSTJZSA-N 509.475 7.080 30 30 KKEC O=C1C(c2sc(N3CCCC3)nc2-c2ccccc2)=C(O)/C1=C1\SC(=[N+]2CCCC2)N=C1c1ccccc1 100048276 NDECSBQDUWIARG-UHFFFAOYSA-O 539.706 5.915 30 30 KKEC CCCCCCCCCCCCOP(OCCCCCCCCCCCC)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1 111385286 VBQRJCUGJJZMHY-UHFFFAOYSA-N 628.919 13.199 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)CCCCCCCCCCCCCCCCC 150349369 PXQDBAUPWCFUDF-KZRJWCEASA-N 867.353 16.973 30 30 KKEC CO/N=C1\C[C@]2(C[C@@H]3C[C@@H](C/C=C(/C)C[C@@H](C)/C=C\C=C4CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C 2265358134 YZBLFMPOMVTDJY-GFFNWINISA-N 639.830 5.729 30 30 KKEC Cc1cc(C)c(C#N)c(S[C@@H](C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)n1 8648803 XRGOTEIHUGVTBC-HXUWFJFHSA-N 509.475 7.080 30 30 KKEC CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C/CCCCCCCC 72131696 MHUWZNTUIIFHAS-QTPQSBHWSA-N 700.979 11.626 30 30 KKEC endogenous,in-man CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCC 111396946 MQSDOCWFPKXZGN-ZZEZOPTASA-N 647.170 15.949 30 30 KKEC CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCCCCOCCCCCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C 263589380 JDZNASFMUYZSCS-KSMNECRDSA-N 712.025 9.684 30 30 KKEC C#C[C@]1(O)CC[C@H]2[C@H]3[C@H](CC[C@@]21C)c1c(cc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1)C[C@H]3C 4215844 FMEKKTLRKMEQKJ-RCJJHWPHSA-N 534.652 6.591 30 30 KKEC in-man CCCCCCCCCCC[C@H](O)CNCCOCCOCCN(C[C@@H](O)CCCCCCCCCCC)C[C@@H](O)CCCCCCCCCCC 575171522 SFPCEMORTGPRFG-OFEBPFRVSA-N 743.256 10.757 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC[C@@H](CC)CCCC 59473979 OTRUEIQBIGHSMI-AJQTZOPKSA-N 526.887 9.945 30 30 KKEC CCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)OC(=O)CCCCCCCCC 196001816 MMEFASXEQMDPAW-UHFFFAOYSA-L 575.463 9.397 30 30 KKEC COC(=O)c1ccc(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)cc1 103834108 UOZJBVUVOFTXGP-UHFFFAOYSA-N 554.196 6.939 30 30 KKEC C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)NC[C@@H](C)C(=O)O)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 72110511 JHXQBQRGJBYTRL-FSNNVIRWSA-N 683.031 8.299 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](n3cc(COC(C)=O)c(=O)[nH]c3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 97974274 AXYURRDNKSOJAQ-FYJGSNHZSA-N 802.862 6.574 30 30 KKEC C[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(C)O)C/C1=N\N=C1/C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]3CC[C@]4(C)O)[C@@]2(C)C[C@@H]1C 2265384820 POPWFGNRCCUJGU-OZIUNGKTSA-N 633.018 9.863 30 30 KKEC CCCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1OC(=O)CCCCCCCCCCC 100126560 VUGBYFHERPAGBX-FFDQPCAYSA-N 528.771 6.404 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC 150346739 DSRCOSQOBBICFU-YCYRXADASA-N 730.125 8.391 30 30 KKEC CCCCCCCCCCCc1nnc(SCC(=O)Nc2ccc(C(C)C)cc2)n1-c1ccccc1C(F)(F)F 95703760 LBFLZFVOSVOBQS-UHFFFAOYSA-N 574.757 9.214 30 30 KKEC CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 252587199 WDZCUPBHRAEYDL-FWNPDZDPSA-N 877.045 5.648 30 30 KKEC CC(C)(C)C(=O)/C=C(\OC(O/C(=C\C(=O)C(C)(C)C)C(C)(C)C)O/C(=C\C(=O)C(C)(C)C)C(C)(C)C)C(C)(C)C 263584673 YVNLASIEKOSLFE-NUXAPDCQSA-N 562.832 8.955 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OCCS[Sn](C)(C)C 195766870 MAWNXWUAUSLJAI-UHFFFAOYSA-M 507.413 8.359 30 30 KKEC CCCCCCCC(=O)OCCS[Sn](C)(SCCOC(=O)CCCCCCC)SCCOC(=O)CCCCCCC 195769098 LURDONBOXRFJRH-UHFFFAOYSA-K 743.727 9.466 30 30 KKEC CCCCCCCC/C=C/CCCCCCCC(=O)NC[C@H](N[C@@H](CNC(=O)CCCCCCC/C=C/CCCCCCCC)N1CC1)N1CC1 198017343 CMMFKCMSTKWWID-ORXLIJDOSA-N 714.181 10.167 30 30 KKEC FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[n+]1ccccc1 60248935 OKKXTBAGCBQRJU-UHFFFAOYSA-N 526.210 6.374 30 30 KKEC C=C1CC[C@@H]2[C@@H]([C@@H](C)C[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3NC(C)=O)C2(C)C)[C@@H]1CC[C@@H]1C(C)=CC[C@H](C(=C)C)[C@]1(C)CCC(=O)O 257353440 RCXPLKTYOKYTOI-NJBVISKBSA-N 659.905 5.390 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)NCCCN(CCCN)C(=O)CCCCCCCCCCCCCCCCC 200296105 DLGIIVIYELBMDJ-UHFFFAOYSA-N 664.161 12.193 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CCCCCCCCCCCCCCC 85431743 SNPQGCDJHZAVOB-PNNGJGAHSA-N 814.287 10.732 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OCCN(CCO)C(=O)CCCCCCCCCCCCCCCCC 100307339 ZRWKXALQNLDUSY-UHFFFAOYSA-N 638.075 11.874 30 30 KKEC CCCCCCCC[Sn](CCCCCCCC)(SCC(=O)OC[C@H](CC)CCCC)SCC(=O)OC[C@H](CC)CCCC 195914129 VXGIVDFKZKMKQO-JDLSWAFFSA-L 751.813 12.135 30 30 KKEC endogenous,in-man COc1ccc(C(OC[C@H]2O[C@@H](N3C=C(C)[C@@H](OC(=O)c4ccc(C)cc4)NC3=S)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 2265379914 TZHAXWLMTJBDIV-URDPSMHNSA-N 881.045 9.374 30 30 KKEC COc1ccc(C(OC[C@@H]2C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@H](n3cnc4c(=O)[nH]c(/N=C/N(C)C)nc43)O2)(c2ccccc2)c2ccc(OC)cc2)cc1 150663943 SEYDEJSCFSWWFE-YFFXOFBASA-N 824.920 7.316 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COB(O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCC 198029681 BAFMIYLDXKJNPX-XRSDMRJBSA-N 742.929 10.328 30 30 KKEC COc1cc(C(=O)Oc2c(Cl)cc(Cl)cc2/C=N\c2ccc([N+](=O)[O-])cc2C#N)cc(OC)c1OC 95704605 SXTWUHCGLPETJO-NVJOKUIPSA-N 530.320 5.769 30 30 KKEC CCCCCCCCCCCCCCN(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC 100123949 WFVLGDMOCAFNNS-UHFFFAOYSA-N 606.165 15.392 30 30 KKEC CCCCCCCCCCCCOc1cc(Nc2ccc(S(=O)(=O)O)cc2)c2c(c1N)C(=O)c1ccccc1C2=O 111895999 IAUGPPADAYOUIB-UHFFFAOYSA-N 578.731 7.334 30 30 KKEC CCCCCCCCCCCCc1ccc(N(c2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)S(=O)(=O)O)cc1 150359244 NAIFTPSJNJFAGF-UHFFFAOYSA-N 642.796 6.695 30 30 KKEC CCCCCCCCCCCCCCCC(OCCCCCCCCCCCC)OCCCCCCCCCCCC 111365716 IQWYYPSAYLKEME-UHFFFAOYSA-N 595.094 14.669 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C 103822100 QSPIWLSLJAVCNC-UHFFFAOYSA-N 565.024 13.689 30 30 KKEC CCCCCCCCN(CCCCCCCC)c1ccc2c(c1)[C@]1(OC(=O)c3ccccc31)c1ccc(N(CC)CC)cc1O2 111878143 SAGNMSDKVIHAAE-RRHRGVEJSA-N 610.883 10.628 30 30 KKEC O=C1C[C@@H]2c3ccccc3CCN2C(=O)C1=CNc1ccccc1Oc1ncc(C(F)(F)F)cc1Cl 2265279348 DFGURUKOFIWPFJ-OAQYLSRUSA-N 513.903 5.941 30 30 KKEC CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=N\O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 44052842 PBDXAWBWCWNTHY-OATMGNKPSA-N 573.818 8.541 30 30 KKEC CCCCCCCC/C=C\CCCCCCCCNCCCNC(=O)CCCCCCC/C=C\CCCCCCCC 111396626 QJRZJHNKYKBDSN-CLFAGFIQSA-N 589.050 12.157 30 30 KKEC C=C(C)C(=O)O[C@@H](CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCC 114782830 VFJRXYMIRBVPRJ-KDXMTYKHSA-N 591.062 14.387 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 198832790 DQRBHMMAQOXBMP-VAIDESIGSA-N 723.180 13.133 30 30 KKEC Oc1c(/C=N/[C@H](c2ccccc2)[C@@H](c2ccccc2)N2Cc3ccccc3C2)cc2ccccc2c1-c1c(O)c(/C=N/[C@H](c2ccccc2)[C@@H](c2ccccc2)N2Cc3ccccc3C2)cc2ccccc12 263615403 CFKVCRKEUHNDTA-XLGLLZROSA-N 935.184 14.906 30 30 KKEC CCCCCCCCCCCCC/C=C/[C@@](O)(C(=O)c1ccccc1)[C@H](CO)NC(=O)OC(C)(C)C 2265360001 KTSQVKYPKAVNOM-CEIIBSJASA-N 503.724 6.743 30 30 KKEC CCCCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC 66031713 WOTHHEHCEYHCFE-KDXMTYKHSA-O 721.078 11.717 30 30 KKEC CCCCCCCCCCC[C@H](O)CN(CCOCCOCCN(C[C@H](O)CCCCCCCCCCC)C[C@H](O)CCCCCCCCCCC)C[C@@H](O)CCCCCCCCCCC 150672574 IFGATSAUKMGDOC-BBWDMNCBSA-N 941.606 14.751 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C 8214557 KIADYVOYCQRXRE-IMTRJTTHSA-N 538.857 10.422 30 30 KKEC in-vitro CCCCCCCCCCCCCCCC(=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](O)C[C@@]21C 123499332 YNVPFGZVMSQKIC-CUUJIVLRSA-N 598.865 7.590 30 30 KKEC CCCCCCCCCCCCCCCC(=O)OC[C@H](CCCCCCCCCCCC)CCCCCCCCCCCCCC 111904580 PKRQEAGAYQRYOD-VZUYHUTRSA-N 649.186 16.029 30 30 KKEC COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(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 150349375 JFFSFQRVIPPCBC-BYSARCGYSA-N 863.949 8.095 30 30 KKEC O=C(C=CNc1ccc(I)cc1)c1cccc(OCc2ccc(Cl)cc2Cl)c1 2265279236 RQDWSCWQBMBCSW-UHFFFAOYSA-N 524.185 6.986 30 30 KKEC COCCO[C@@H]1[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1cc(C)c(=O)[nH]c1=O 204938693 YFRRKZDUDXHJNC-IHTKLRTPSA-N 818.905 6.461 30 30 KKEC CCCCCCCCCCCCCCCCOCCCO[P@](=O)(O)CO[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1ccc(=N)nc1O 1565503780 WHWKSRRSZHAZGZ-QLKFWGTOSA-N 804.022 10.510 30 30 KKEC CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12O 95875945 XLCISDOVNFLSGO-VONOSFMSSA-N 574.799 5.182 30 30 KKEC CCCCCCOC(=O)/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OC)c4ccccn4)ccc3n2C)cc1 142109592 JYCBMCKZNSEICQ-UHFFFAOYSA-N 613.719 5.213 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCCCCCCCC)CCOC(=O)CCCCCCCCCCCCCCCCC 150596417 UJMACCGITUHEGE-UHFFFAOYSA-N 948.597 18.703 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCC[C@H](O)COC(=O)CCCCCCCCCC[C@@H](O)CCCCCC 111899382 AZHGNMQXHATDEK-YATWDLPUSA-N 653.130 13.335 30 30 KKEC COc1ccc(-n2c(-c3ccccc3)cc3c2CCC(C=Nc2ccc(F)cc2)=C3Sc2ccc(C)cc2)cc1 254447687 UXLNSFGYZUMENC-UHFFFAOYSA-N 544.695 9.453 30 30 KKEC CCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCCCCC 100302629 DAIYEXZQVXSNAT-UHFFFAOYSA-N 500.761 6.886 30 30 KKEC CCCCCCCCCCCCCC(=O)O[Sn](CCCCCCCC)(CCCCCCCC)OC(=O)CCCCCCCCCCCCC 196005331 BLHUPIVWFSPGQO-UHFFFAOYSA-L 799.895 15.638 30 30 KKEC CCCCCCCC[Sn](OC(=O)/C=C\C(=O)OCCCCCC(C)C)(OC(=O)/C=C\C(=O)OCCCCCC(C)C)OC(=O)/C=C\C(=O)OCCCCCC(C)C 198021168 GNKIKVNIJGTIGD-NRKDBUQUSA-K 913.775 9.863 30 30 KKEC CCCCCCCCCCCCCCCC[C@H](O)COP(=O)(O)OC[C@H](O)CCCCCCCCCCCCCCCC 60257733 MWYSDMPRHDTUPB-TYHGNQNSSA-N 634.964 11.585 30 30 KKEC CCCCCCCCCCCCCCCC[C@H](C)COC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(C)=O 65731364 CIVAIADZNGBFHP-YTMVLYRLSA-O 566.781 7.282 30 30 KKEC in-vitro CCCCCCCCCCCCCCCCC[C@H](CCCCCCCCCCCCCCCC)OS(=O)(=O)O 112989669 PRCKJIIEZAJSTB-UMSFTDKQSA-N 574.997 12.307 30 30 KKEC CC(=O)c1c(C)c(/N=C/c2cc(Br)ccc2O)c(C(C)(C)C)c(/N=C/c2cc(Br)ccc2O)c1C 8616850 FBDKDWCTHHIRCE-GCFMLEDASA-N 600.351 8.241 30 30 KKEC CCCCCCCCCCCCOP(Oc1ccc(CCCCCCCCC)cc1)Oc1ccc(CCCCCCCCC)cc1 101799082 YWOPISHOKCSBRA-UHFFFAOYSA-N 655.001 14.895 30 30 KKEC Cc1cc(C)c2c(n1)sc1c(=O)n(/N=C/c3cn(-c4ccccc4)nc3-c3ccc([N+](=O)[O-])cc3)cnc12 8636835 UDGIIPSFTYWLSJ-VFLNYLIXSA-N 521.562 5.266 30 30 KKEC CCCCCCCCCCCCCCCCCC[C@@H](CO)CCCCCCCCCCCCCCCC 100067779 JQJGGMZIMBGQQY-BHVANESWSA-N 522.987 13.118 30 30 KKEC CCN(c1ccc(C(=C2C=CC(=[N+](CC)[C@H](c3ccccc3)S(=O)(=O)O)C=C2)c2ccccc2)cc1)[C@H](c1ccccc1)S(=O)(=O)O 263583951 GDWLILVPDCBEED-BCRBLDSWSA-O 669.845 7.087 30 30 KKEC COc1ccc(CCNc2ccc(C(F)(F)F)cc2/N=C/c2cc(Cl)cc(Cl)c2O)cc1OC 8629036 WIVUPDHGDPFILC-IURWMYGYSA-N 513.343 7.140 30 30 KKEC CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC[C@@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCC 32786240 KLFKZIQAIPDJCW-VSJLXWSYSA-N 735.981 9.950 30 30 KKEC biogenic COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(NC(C)=O)nc3=O)[C@H](F)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150354836 CNFKJHKDSRXNFL-GMHFBPPWSA-N 789.842 7.124 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](OCCCCCCCCCCCCCCCCCC=O)[C@@H](O)C[N+](C)(C)CCC 198032846 XFYQCISRZBAYDY-FCYLOJFHSA-O 766.314 13.555 30 30 KKEC COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O 150350391 CVJONNIQJBMOKV-BFWKMVRBSA-N 931.484 19.580 30 30 KKEC CCCCCCCC/C=C/CCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC 85431843 HWRYIWKGLJIMLG-CZIZESTLSA-N 563.008 13.609 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)[C@H](/N=N/c1c(Cl)cc(Cl)cc1S(=O)(=O)O)C(=O)OCC 103824106 GQDIVMMZRYJYGZ-HDWLYZEYSA-N 607.641 9.086 30 30 KKEC C=CC[N+]1([C@@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(C)=O)[C@@H](N6CCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1 2265385479 ZBERWBSQQIKWNH-DYZWWYKDSA-N 555.824 5.742 30 30 KKEC CCCCCCCCCCCCCCCC(=O)OC[C@@H](CCCCCCCC)CCCCCCCCCC 100113452 RUDXBXPTJPNTSO-DHUJRADRSA-N 536.970 12.909 30 30 KKEC COC(=O)/C=C/c1cn([C@H]2C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)c(=O)[nH]c1=O 150663933 LLJQMTRJAZHOME-JCETUXNQSA-N 814.873 6.697 30 30 KKEC CCCCCCCCCCCCS[Sn]1(CCCC)OC(=O)CCC[C@H](SCC)C(=O)O[Sn](CCCC)(SCCCCCCCCCCCC)S1 198034748 WSTLEEBNBWQQCG-KWOJAFPTSA-J 990.766 14.898 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](C[S@@](=O)[C@@H](C)CCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC 223732579 GAQOHOMOCAKXDE-GIWSHGHTSA-N 849.445 16.965 30 30 KKEC CCCCCCCCn1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4CCCCCCCC)ccc21 100052915 ZMNWGAILULDEME-UHFFFAOYSA-N 556.838 12.290 30 30 KKEC CCCCCCCCCCCCNc1ccc(NCCCCCCCCCCCC)c2c1C(=O)c1ccccc1C2=O 95725746 KKCHQIVDXQUOPM-UHFFFAOYSA-N 574.894 11.128 30 30 KKEC CCCCCCCCCCCCCCCC(=O)O[C@H](C)C(C)(C)OC(=O)CCCCCCCCCCCCCCC 137361597 LOUFUVCKRHCWFS-UUWRZZSWSA-N 580.979 12.203 30 30 KKEC CCCCCCCCCCCCCCOC(=O)/C=C\C(=O)O[Sn](CCCCCCCC)(CCCCCCCC)OC(=O)/C=C\C(=O)OCCCCCCCCCCCCCC 198017815 HXPRCVLFFFMBNP-POUCYOBESA-L 968.043 15.837 30 30 KKEC CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC 103830582 ZFCUBQOYWAZKNO-ZPHPHTNESA-N 591.062 14.389 30 30 KKEC CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)CCCCCCCCCCCCCCC 150339616 DQHJBNXXWPWGBB-XHIZWQFQSA-N 811.245 15.413 30 30 KKEC CCCCCCCCCCCCCCCCCCc1cc(C)cc(CCCCCCCCCCCCCCCCCC)c1O 100072863 LZAIWKMQABZIDI-UHFFFAOYSA-N 613.112 15.309 30 30 KKEC CCCCCCCCC=CCCCCCCCCOC(=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 2265272089 XMPIMLRYNVGZIA-HANVOGGTSA-N 681.143 14.587 30 30 KKEC CCCCCCCCCCCCCCOC(=O)c1ccc2c(c1)[C@@](c1ccc(N(CC)CC)cc1OCC)(c1c(C)n(CC)c3ccccc13)OC2=O 150648181 GURBNRZOMYIYBU-DXQCBLCSSA-N 723.011 11.535 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@H]1OC[C@H](O)[C@H]1O 223471807 PZQBWGFCGIRLBB-NJYHNNHUSA-N 697.095 11.085 30 30 KKEC COc1ccc(C(OCCCCCCCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150343015 QZFCUJPRTWVAIA-UHFFFAOYSA-N 704.933 11.206 30 30 KKEC CCCCCCCCCC(C)(CCCCCCCCC)C(=O)OC[C@@H](O)CN(C[C@H](C)O)C[C@H](C)O 267325948 GBWKVMIBMYVCPK-KCHLEUMXSA-N 515.820 6.242 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CCCCCCCC)CCCCCCCCCC 100113450 HXVCOQUDJKMJQY-DIPNUNPCSA-N 565.024 13.689 30 30 KKEC CCCCCCCC[C@H](CC(=O)O[Sn](CCCC)(CCCC)CCCC)C(=O)O[Sn](CCCC)(CCCC)CCCC 196002681 CQHWKSNAXPLVEG-NQDLMMMNSA-L 808.406 12.521 30 30 KKEC CCN(CC)c1cc(NC(C)=O)c(/N=N/c2c(I)cc([N+](=O)[O-])cc2C#N)cc1OC 111412911 IZORMMLJZNGANB-OCOZRVBESA-N 536.330 5.300 30 30 KKEC CCCCCCCC[Sn](CCCCCCCC)(CCCCCCCC)SCC(=O)OC[C@@H](CC)CCCC 195769428 LFQRPJAWBWYVRT-ZWACTXNCSA-M 661.710 12.506 30 30 KKEC CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@H]([C@H](O)CCCC[C@H](O)CCCCC[C@H](O)CC2=C[C@H](C)OC2=O)O1 85740807 XNODZYPOIPVPRF-IQTBZTBVSA-N 596.890 7.061 30 30 KKEC endogenous,in-man CCCCCCCC[Sn](CCCCCCCC)(SCCC(=O)OC[C@@H](CC)CCCC)SCCC(=O)OC[C@@H](CC)CCCC 195914529 AABSCORIAJETCY-NGQGLHOPSA-L 779.867 12.915 30 30 KKEC CCCCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(CCCCCCCC)s4)s3)s2)s1 201085744 XUXLXUSOBDWJBD-UHFFFAOYSA-N 554.956 12.740 30 30 KKEC 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 2265362145 RMHFANAFTWZAKJ-JUFAPHMDSA-N 853.032 9.609 30 30 KKEC CCCCCCCC[Sn](CCCCCCCC)(OC(=O)/C=C/C(=O)OCC)OC(=O)/C=C/C(=O)OCC 196002772 DRZLVZYYZKVLCK-SEYKUYGWSA-L 631.395 6.475 30 30 KKEC CCOC(=O)[C@@]1(C#N)[C@@H](c2ccccc2)C(c2ccc(Cl)cc2Cl)=NN1c1ccc([N+](=O)[O-])cc1 8636847 YAKVYAAFRMJZGZ-WIOPSUGQSA-N 509.349 5.735 30 30 KKEC CCCCCCCC[C@H](O)[C@H](O)CCCCCCCCCCCCCCCc1cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c1 85545587 GPSLWQJTXBWLTK-IOWSJCHKSA-N 652.913 7.526 30 30 KKEC CCCCCCCCCCCCSCCC(=O)Oc1cc(C)c(Sc2cc(C(C)(C)C)c(OC(=O)CCSCCCCCCCCCCCC)cc2C)cc1C(C)(C)C 150643524 MILWQXYAFKWZBP-UHFFFAOYSA-N 871.457 16.949 30 30 KKEC CCCCCCCC[Sn](CCCCCCCC)(OC(=O)/C=C\C(=O)OCC(C)C)OC(=O)/C=C\C(=O)OCC(C)C 196002103 LHLONJLCNOUWLO-VGKOASNMSA-L 687.503 7.747 30 30 KKEC CCCCCCCCCCCCc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(NC(C)=O)c3c2O)cc1 256091210 AAKZHIRXVGWBRY-UHFFFAOYSA-N 633.789 7.876 30 30 KKEC C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC 103822592 HTVKZPXLHGYWEW-UHFFFAOYSA-N 506.900 12.048 30 30 KKEC CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)(COC(=O)CCCCCCC)COC(=O)CCCCCCC 111391776 CFRNDJFRRKMHTL-UHFFFAOYSA-N 640.943 9.588 30 30 KKEC O=C(Nc1ccc(OC(F)(F)F)cc1)C(N=Nc1ccc(Cl)c(Cl)c1)=NNc1ccc(Cl)c(Cl)c1 2265279076 QBTHGPQBAKPTSQ-UHFFFAOYSA-N 565.166 8.347 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC 62238958 LOWXUVGRLYPUDT-UHFFFAOYSA-N 565.024 13.833 30 30 KKEC in-vitro CCCCCCCCCCCCCCCC(=O)OCCN(CCO)C(=O)CCCCCCCCCCCCCCC 100306080 AZZDHTGSIWDSIK-UHFFFAOYSA-N 581.967 10.313 30 30 KKEC CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC 150349533 PCUSEPQECKJFFS-UHFFFAOYSA-N 977.591 18.950 30 30 KKEC CCCCCCCCCCCC(=O)OCN1C(=O)CCc2ccc(OCCCC[N+]3([O-])CCN(c4cccc(Cl)c4Cl)CC3)cc21 2048484306 JSLKVPQPPCCSKZ-UHFFFAOYSA-N 676.726 8.688 30 30 KKEC CCCCCCCCCCC[C@@H](C[C@H](O)[C@H](CCCCCC)C(=O)O)OC(=O)[C@H](CC(C)C)NC=O 16052407 FKUNIADJSAJLGB-FWEHEUNISA-N 513.760 6.402 30 30 KKEC in-vitro N#CCCN(CCOC(=O)c1ccccc1)c1ccc(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1 31490145 SAOBGDZFYGSXJC-ZQHSETAFSA-N 512.353 6.894 30 30 KKEC C=CCN(CCC#N)c1cc(NC(C)=O)c(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC 33606822 OFBABPXIQMIOFF-OCEACIFDSA-N 501.887 5.445 30 30 KKEC CCCCCCCC[C@@H](CCCCCC)C(=O)OCCCCCCCCCCCCCCCC(C)C 111911904 XXJNFNBURBMYRL-MGBGTMOVSA-N 508.916 11.984 30 30 KKEC COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](OC)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150349381 AZCGOTUYEPXHMJ-COOLNVDVSA-N 887.975 8.678 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 198832774 DQRBHMMAQOXBMP-NUNUXABUSA-N 723.180 13.133 30 30 KKEC CCCCCCCCCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCCCCCCC)C1 100046618 VEUDMQNHACTHAL-UHFFFAOYSA-N 533.838 9.456 30 30 KKEC CCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCCCCCCCC 100310725 XEEGJDISKZUVQO-UHFFFAOYSA-N 595.006 12.596 30 30 KKEC CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCCOCCCCCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C 263589382 JDZNASFMUYZSCS-TYXHFVFGSA-N 712.025 9.684 30 30 KKEC C=C1[C@@H]([C@@H](O)C[C@H](C)[C@H]2O[C@@]3(CCCCO3)CC[C@H]2C)O[C@@H]2CC[C@]3(CC[C@H](/C=C/[C@@H](C)[C@H]4CC(C)=C[C@@]5(O[C@@H](C[C@@](C)(O)CO)CC[C@H]5O)O4)O3)O[C@H]2[C@@H]1O 604933965 ZZNQQYSOWRXXJH-JEYNOLOOSA-N 791.032 5.121 30 30 KKEC N/C(=N/OC(=O)c1ccc(Cl)cc1)c1ccc(-c2csc(-c3cnccc3C(F)(F)F)n2)cc1 12369857 MXPKYHWEEKEPGZ-UHFFFAOYSA-N 502.905 6.022 30 30 KKEC CCCCCCCC/C=C\CCCCCCCCOC(=O)/C=C/C(=O)O[Sn](CCCC)(CCCC)OC(=O)/C=C/C(=O)OCCCCCCCC/C=C/CCCCCCCC 223451272 KJGMUHKHEHLLST-XGUJUHHISA-L 964.011 15.389 30 30 KKEC CCCCCCCCn1c2ccc(C(=O)C(C)(C)N3CCOCC3)cc2c2cc(C(=O)C(C)(C)N3CCOCC3)ccc21 80522422 DCBJXJOKADGNAA-UHFFFAOYSA-N 589.821 6.742 30 30 KKEC CCCCCCCCCCCCCCCCCCOC(=O)[C@@H](C)CSCCCCCCCCCCCCC 111872472 CUFPJSAZAYYDAT-UMSFTDKQSA-N 555.010 12.471 30 30 KKEC CCCCCCCCCCCCCCCCCCCO[PH](=O)OCCCCCCCCCCCCCCCCCCC 146998694 YHGCWSGBZYOIIJ-UHFFFAOYSA-N 615.021 14.713 30 30 KKEC CCCCCCCCCC[C@H](O)[C@@H]1CC[C@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCCC[C@H](O)CCC3=C[C@@H](C)OC3=O)O2)O1 257547460 SXPGOPRMCQROGB-DWLZHXRESA-N 622.928 7.858 30 30 KKEC in-vitro CCC[C@@H](CC)OC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 2242135286 IBGKFUGDIDLMGI-AREMUKBSSA-N 627.746 5.601 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)NCCNCCNC(=O)CCCCCCCCCCCCCCCCC 100051287 XFRHMVNVCKLHSW-UHFFFAOYSA-N 636.107 11.331 30 30 KKEC CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)OC/C=C/c5ccccc5)CC[C@]4(C)CC[C@]23C)C1(C)C 4215353 QTPSNPBHOMYPHQ-NKXVUIFGSA-N 628.894 9.155 30 30 KKEC in-man C=CCNC(=O)/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NC(=O)c1ccc(Cl)cc1Cl 8398938 IUZKDLJZQCRNGL-MFKUBSTISA-N 535.406 6.058 30 30 KKEC CCCCCCn1c(O)c(/N=N/c2ccc(C(=O)N(C[C@@H](CC)CCCC)C[C@@H](CC)CCCC)cc2)c(C)c(C#N)c1=O 238790274 HUCHNQLVTSFNRG-JGQVUZDTSA-N 605.868 9.605 30 30 KKEC CCCCCCCCCC(C)(CCCCCCCCC)C(=O)OC[C@H](O)CNc1ccc(Cc2ccc(N)cc2)cc1 60258700 SFZOKWXBDAXUEE-PGUFJCEWSA-N 580.898 9.463 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCC/C=C/CCCCCCCC 248239998 DRAWQKGUORNASA-PSTXGLHGSA-N 621.000 11.509 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC 62239125 KMEHEQFDWWYZIO-UHFFFAOYSA-N 677.240 16.954 30 30 KKEC biogenic,in-vitro O=S(=O)(Nc1ccccc1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 95742709 VLBKBURCAWINOA-UHFFFAOYSA-N 660.458 7.363 30 30 KKEC C=CCOc1nc(OCC=C)nc(Oc2ccc(C(C)(C)c3ccc(Oc4nc(OCC=C)nc(OCC=C)n4)cc3)cc2)n1 111911540 VQGHUYYABGMTQD-UHFFFAOYSA-N 610.671 6.226 30 30 KKEC O=C1NCCc2cc(Br)c(O)c(c2)Oc2ccc(cc2Br)[C@H](O)CNC(=O)/C(=N/O)Cc2cc(Br)c(O)c(c2)Oc2ccc(cc2Br)C/C1=N\O 150353484 YBDUMXZBKBTNGS-JWAODPOQSA-N 956.233 7.000 30 30 KKEC CN(C)C(=O)[C@@H](NC(=S)N[C@@H]1CCCC[C@H]1N=Cc1cc(OC(=O)C(C)(C)C)cc(C(C)(C)C)c1O)C(C)(C)C 2265328768 BOFCLIFENISFHX-VDKIKQQVSA-N 574.832 5.338 30 30 KKEC 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 2265343824 NENDKISITPLPDR-FTXWJFINSA-N 521.525 6.917 30 30 KKEC FC(F)(F)c1cc(/N=C/C=C(/Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)cc2)cc(C(F)(F)F)c1 95742930 TZQCBQZTZIYZTI-JFMUPIIFSA-N 604.822 10.271 30 30 KKEC FC(F)(F)c1cnc(C(C=NOCc2ccc(Cl)cc2Cl)=CNc2ccc(Cl)cc2Cl)c(Cl)c1 2265276462 BKPVHGKMUOCUDD-UHFFFAOYSA-N 569.625 9.023 30 30 KKEC CCCCCCCCCC(C)(CCCCCCCCC)C(=O)OC[C@H](O)CN(C[C@H](C)O)C[C@@H](C)O 60258788 GBWKVMIBMYVCPK-OZNIXHKMSA-N 515.820 6.242 30 30 KKEC CCCCCCCC/C=C/CCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCCC 85895060 OBFSLMQLPNKVRW-JSDCHYNZSA-N 563.952 10.119 30 30 KKEC CCCCCCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCCCCCC 100121779 IJAKILMUHVCHPT-UHFFFAOYSA-N 524.871 10.645 30 30 KKEC CCCCCCCC[Sn]1(CCCCCCCC)SCC(=O)OCCCCOC(=O)CS1 195821448 BWEUIUUOUFUGLN-UHFFFAOYSA-L 581.473 7.496 30 30 KKEC CC(C)(C)c1cc(C(O)(C(F)(F)F)C(F)(F)F)c(I)c(C(O)(C(F)(F)F)C(F)(F)F)c1 100075138 OQSMDYOVGMLBFJ-UHFFFAOYSA-N 592.158 6.213 30 30 KKEC CCCCCCCCCCCCCCCC(=O)OC[C@H](CCCCCCCC)CCCCCCCCCC 100113457 RUDXBXPTJPNTSO-PGUFJCEWSA-N 536.970 12.909 30 30 KKEC N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1Sc1ccccc1NC(=O)Nc1ccc(Cl)cc1 95703729 PMXXEJMOHKWMSV-UHFFFAOYSA-N 530.984 8.149 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCC 100308207 ODSVXDFDFCXJDV-UHFFFAOYSA-N 619.160 16.199 30 30 KKEC CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO 150377446 ZWINLZAYDMUOAE-UHFFFAOYSA-N 682.977 5.626 30 30 KKEC CCCCCCCCCCCCCCO[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)OCCCCCCCCCCCCCC 196668136 LKHTYEXCONZOSS-UHFFFAOYSA-N 908.655 16.523 30 30 KKEC CN=c1nc2sc(CC(F)(F)F)cc2c(NC2CCN(Cc3ccc4c(cc(C#N)n4CC45CC(NC=O)(C4)C5)c3C)CC2)[nH]1 1857524124 MBFYNGBMAACLAT-UHFFFAOYSA-N 636.748 5.140 30 30 KKEC CCCCCCCCCCCCCCCC(=O)C[C@@H](COC(=O)CCCCCCCCCCCCCCC)O[P@@](=O)(O)OCC[N+](C)(C)C 223559328 UXXMTKIDHXOMRO-KDXMTYKHSA-O 719.062 11.660 30 30 KKEC COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@@H](F)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 306146204 CKKJPMGSTGVCJJ-GSNBUOBBSA-N 851.913 8.418 30 30 KKEC CC=C1C(=O)[C@@H]2[C@H](CC[C@]3(C)[C@H]([C@@H](C)CCC(=O)OCc4ccccc4)CC[C@@H]23)[C@@]2(C)CC[C@H](O)C[C@H]12 2265328741 JKCADEBSFFPQJB-OKVSINQFSA-N 506.727 6.901 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](C)OC(=O)CCCCCCC/C=C\CCCCCCCC 100048455 UMHYVXGZRGOICM-FVDNDKGSSA-N 605.001 12.536 30 30 KKEC CCCCCCCCCCC[C@H](O)CNCCOCCOCCN(C[C@H](O)CCCCCCCCCCC)C[C@H](O)CCCCCCCCCCC 150338931 SFPCEMORTGPRFG-DZRFKLJISA-N 743.256 10.757 30 30 KKEC CC(=O)O[C@@H]1CC[C@H](C)[C@@H]2[C@@H]1C=C(C)[C@@H]1/C(C)=C/CC/C(C)=C/[C@]3(C)C=C(C)[C@H](C)C[C@@]34OC(=O)C(=C4O)C(=O)[C@]12C 257560626 UZJGZPDDMTVQTD-ZHVMNHLOSA-N 576.774 7.518 30 30 KKEC C/C=C/C(=O)C[C@@H]1CC[C@H](C)[C@H](C(=O)NC[C@H](O)[C@H](C)C(=O)NCCC[C@@H]2O[C@]3(CCC[C@H](CC[C@H](C)/C=C(\C)[C@H](C)O)O3)CC[C@H]2C)O1 263589765 RKIXKDWEDHZIQD-KXLDGMIFSA-N 690.963 5.539 30 30 KKEC FC(F)(F)c1cnc(/C=N/NC(=S)Nc2ccc(Cl)cc2)c(Sc2ccc(Cl)cc2)c1 3127455 BRKJUJXDNUDPEA-LUOAPIJWSA-N 501.386 6.879 30 30 KKEC O=C(C[C@H]1S/C(=N/c2ccc(C3CCCCC3)cc2)NC1=O)Nc1ccccc1Oc1ccc(Cl)cc1Cl 95719294 PKGCOEOQKSYTHC-AREMUKBSSA-N 568.526 8.081 30 30 KKEC COc1ccc(C(NC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150345598 ODOUQSWXVSARQL-CEXSRUIHSA-N 743.842 6.393 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CO)[C@@H](O)CCCCCCCCCCCCCCC 51943868 MJQIARGPQMNBGT-AGIHVSFLSA-N 565.968 10.343 30 30 KKEC C[C@@H](OC(O[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 72399459 RPMWPNRBDYOLOT-ZIAGYGMSSA-N 650.431 9.965 30 30 KKEC in-vitro CCCCCCCCCCCCCCCCCCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 725439225 WNIFXKPDILJURQ-MUTQOEKLSA-N 723.180 13.133 30 30 KKEC COC1=CC(=O)c2c(c(OC(=O)c3ccccc3)c3oc4cc(OC)cc(C)c4c(=O)c3c2OC(=O)c2ccccc2)C1=O 95842086 QLLVYSUKOJQTJJ-UHFFFAOYSA-N 590.540 5.611 30 30 KKEC CCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCC)COC(=O)CCCCCCC 103714234 HFWHTGSLDKKCMD-UHFFFAOYSA-N 512.772 8.094 30 30 KKEC CCCCCCCCCCCCOC(CC(=O)OCCCCCCCC)(CC(=O)OCCCCCCCC)C(=O)OCCCCCCCC 263584375 RDXFMVXOSAESBH-UHFFFAOYSA-N 697.095 12.154 30 30 KKEC Cc1ccc(S(=O)(=O)OC[C@H](COc2ccc3nc(-c4ccc(C)nc4)ccc3c2)O[C@@H]2CCCCO2)cc1 2048541406 NXPRLCJHELTGRA-FREGXXQWSA-N 548.661 5.610 30 30 KKEC CCCCCCCCCCCCSCCC1OCC2(CO1)COC(CCSCCCCCCCCCCCC)OC2 100121225 HRECPBLGWOTTIT-UHFFFAOYSA-N 617.059 10.807 30 30 KKEC O[C@@H](COc1ccccc1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 111904247 LXBFURBCWJWTTM-MRVPVSSYSA-N 570.239 6.826 30 30 KKEC CCOC(=O)[C@](O)(c1ccc(NC(NC(=O)c2ccccc2OCC)(C(F)(F)F)C(F)(F)F)cc1)C(F)(F)F 95725699 ZMAOHOCJQOGULA-LJQANCHMSA-N 576.412 5.061 30 30 KKEC C=COCC(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)C(F)F 111905008 UBJGZTCVIFHNPM-UHFFFAOYSA-N 558.150 7.129 30 30 KKEC CCCCCCCCCCCCS[Sn](C)(SCCCCCCCCCCCC)SCCCCCCCCCCCC 195772449 XTQFTQYIHGJPID-UHFFFAOYSA-K 737.943 15.517 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)Oc1cc(N(CC)CC)ccc1/C=C/c1c2ccccc2nc2ccccc12 60291160 FVPMDBGEVFDTLR-QOSDPKFLSA-N 634.949 12.572 30 30 KKEC CCCCCCCCNCCN(CCCCCCCC)CCN(CCCCCCCC)CCCCCCCC 103841009 YXOUIZKURYAMLM-UHFFFAOYSA-N 552.033 10.622 30 30 KKEC CCCCCCCCCCCCC/C=C/C[C@H]1CC(=O)N(CCCCCCCCCCCCCCCCCC)C1=O 111896461 PQNJPWTVYGXVTK-MWJQEPEUSA-N 573.991 12.270 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@@]1(CC)COC(CCCCCCCCCCCCCCCCC)=N1 100307254 RABTYWWXOMZNAP-VQJSHJPSSA-N 634.087 13.630 30 30 KKEC COc1ccc(C(OC[C@@]23CO[C@@H]([C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O2)[C@H]3OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 209810716 HPIDKMAOZZZGOP-BTHRZEJCSA-N 885.959 8.432 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@]1(CO)COC(CCCCCCC/C=C/CCCCCCCC)=N1 111901656 BENOUNWWROPAGZ-XJWXRQKSSA-N 632.027 11.764 30 30 KKEC COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)[C@@](C)(N[C@@H](C)c2ccccc2)C(=O)O)cc1OC 604936954 MNPIKLFVVJCYEE-STKRIUIOSA-N 603.760 5.631 30 30 KKEC CCOC(=O)CCc1cc(/N=C/c2ccc(Cl)c(Cl)c2)c(O)c(/N=C/c2ccc(Cl)c(Cl)c2)c1 2160724 USUVHZNXWHEFLR-HNZHSOEWSA-N 538.258 8.003 30 30 KKEC Cn1nnnc1SCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](/N=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)[C@H]2SC1 150347273 GBMJGDROKPJJCD-ZYLJJNJKSA-N 710.926 6.593 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CO)[C@H](O)CCCCCCCCCCCCCCC 51943874 MJQIARGPQMNBGT-CTWHNKSGSA-N 565.968 10.343 30 30 KKEC C=C(C)C(=O)Oc1c(Br)cc(C(C)(C)c2cc(Br)c(O)c(Br)c2)cc1Br 60249274 JBGLUFHZMYDKGF-UHFFFAOYSA-N 611.950 7.250 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC 150346737 DSRCOSQOBBICFU-MXXPRPMOSA-N 730.125 8.391 30 30 KKEC CCCCCCCCCc1ccc(/N=N/c2ccc(-c3ccc(/N=N/c4ccc(CCCCCCCCC)cc4O)c(C)c3)cc2C)c(O)c1 150350059 YPHGOSAQFCWKNM-MLGMXDONSA-N 674.974 14.799 30 30 KKEC CCCCCCCC/C=C\CCCCCCCCCCCCCC(=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 299803428 PUKCXSHDVCMMAN-GWVJCPPASA-N 735.279 16.318 30 30 KKEC CCCCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC 150643818 CYCUQBHCRPDWQM-UHFFFAOYSA-N 683.068 11.357 30 30 KKEC 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 2265343825 NENDKISITPLPDR-NKRLXJEUSA-N 521.525 6.917 30 30 KKEC CCCCCCCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1OC(=O)CCCCCCCCCCCCCCC 111489629 DNTMJTROKXRBDM-UUWWDYFTSA-N 640.987 9.525 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC 150345079 FWCDLNRNBHJDQB-UHFFFAOYSA-N 935.554 18.379 30 30 KKEC CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@H]1O[C@@H](n2cc(N)cnc2=O)[C@H](O)[C@@H]1O)OP(=O)(O)O)OC(=O)CCCCCCCCCCCCC 238791480 PDNBRIZIROHWQP-WHDLLBANSA-N 897.978 7.553 30 30 KKEC CCN(c1ccc(C(=C2C=CC(=[N+](CC)[C@H](c3ccccc3)S(=O)(=O)O)C=C2)c2ccccc2Cl)cc1)[C@H](c1ccccc1)S(=O)(=O)O 585138993 CPTBPRWHQACMMK-BCRBLDSWSA-O 704.290 7.741 30 30 KKEC CCCCCCCC/C=C\CCCCCCCCOC(=O)CCCCCCCCCCCCCCC(C)C 103842527 AVIRVCOMMNJIBK-QXMHVHEDSA-N 534.954 12.685 30 30 KKEC N#Cc1c(OCC(F)(F)F)ccc(S(=O)(=O)Nc2ccc(C(=O)c3ccccc3)cc2)c1OCC(F)(F)F 1040843 CLIDHWNKJUCVRL-UHFFFAOYSA-N 558.456 5.472 30 30 KKEC CCNc1ccn([C@H]2C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)c(=O)n1 97974276 LGNGWXZNSIMWIS-LLVNGMGKSA-N 757.869 7.650 30 30 KKEC CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CCCCCCCCCCCCCCCC)C(=O)OC 103822912 AZBYGKBIIOPZCG-MPQUPPDSSA-N 566.996 12.269 30 30 KKEC CCCCCCCC[CH][C@@H]1CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)CO[PH](O)(OCCN(C)C)O1 150354756 XRARTNCTGAAWMU-RGULYWFUSA-N 747.072 11.004 30 30 KKEC CCCCCCCCCCCCCC(=O)C(O)(C(=O)CCCCCCCCCCCCC)[C@H](O)CO 59862543 WEPMPNRXSPALDE-SSEXGKCCSA-N 512.816 7.611 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)[N+](C)(C)CCCNC(=O)CCCCCCCCCCCCCCCCC 111896527 UDAUPBXIVIFGSO-XDOYNYLZSA-O 634.111 12.395 30 30 KKEC CCCc1ccc(C#Cc2c(C#Cc3ccc(CCC)cc3)c(C#Cc3ccc(CCC)cc3)c(OCCCCCCCCCCCO)c(C#Cc3ccc(CCC)cc3)c2C#Cc2ccc(CCC)cc2)cc1 201066817 XBGDZGHQCYNPSU-UHFFFAOYSA-N 975.414 16.330 30 30 KKEC COCc1cn([C@H]2C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)c(=O)[nH]c1=O 223761556 PBNTXMNQZGREOR-OSHXEJAZSA-N 774.852 6.658 30 30 KKEC CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c(F)c3)c2)ccn1 504398575 QRLYAHWXHYKLQM-UHFFFAOYSA-N 811.498 10.797 30 30 KKEC Cc1onc(-c2ccccc2Cl)c1NC(=O)OCC#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 3162364 NEHZNZJCAHYZHD-UHFFFAOYSA-N 502.798 6.941 30 30 KKEC O=S(=O)(Nc1nnn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 95742702 OBYVWAWOMWFHFI-UHFFFAOYSA-N 648.429 7.810 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](C)/C(CC/C(=N/CCC)[C@@H](C)OC(=O)CCCCCCC/C=C\CCCCCCCC)=N\CCC 238790878 XBBDWGKGVVIKSQ-BZYLGKAUSA-N 785.296 15.407 30 30 KKEC Cc1c[nH]c2c1[C@]13C[C@H]1CN(C(=O)c1cc4cc(NC(=O)c5cc6ccccc6[nH]5)ccc4[nH]1)C3=CC2=O 5767473 KSEVSZOOMUWSRV-YVGXBJCXSA-N 501.546 5.032 30 30 KKEC biogenic CCn1c2ccc(C(=O)c3ccc(OC[C@@H]4CCCO4)cc3C)cc2c2cc(/C(C)=N/OC(C)=O)ccc21 98214394 KBDSIMFAWGSPRX-IOQCEILHSA-N 512.606 6.199 30 30 KKEC O=C(Nc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)Nc1ccc(OC(F)(F)F)cc1 3078916 IXQHJGRIQHBESV-UHFFFAOYSA-N 524.339 8.059 30 30 KKEC CCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCCC 100307727 KCNOEZOXGYXXQU-UHFFFAOYSA-N 534.998 13.859 30 30 KKEC CCCCN1/C(=C/C2=C(O)/C(=C/C3=[N+](CCCC)c4ccc5ccccc5c4C3(C)C)C2=O)C(C)(C)c2c1ccc1ccccc21 100048279 UQTUMZQBOGDCSY-UHFFFAOYSA-O 609.834 9.972 30 30 KKEC C=C1[C@H](OC(=O)c2ccccc2)C[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 150425708 AFRGWGGHJYMSDU-NKGNXCQNSA-N 642.745 6.075 30 30 KKEC CCCCCCCCC/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/CCCCCCCCC 604972778 RGIMWKIXYHPSSR-KQYJYUAWSA-O 827.117 12.125 30 30 KKEC CCCCCCCCCCCC12CCS[Sn](CCCC)(SCCOC1=O)SCC2 223603553 CQUYBUQCYAVKJN-UHFFFAOYSA-K 567.515 8.183 30 30 KKEC CCCCCCCCCCCC(=O)OC[C@H]1[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C[C@H]1COC(=O)CCCCCCCCCCC 267330449 XLGZVOVFRJPMCJ-ZSAZXXDYSA-N 560.904 10.213 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCC 100307357 ZAFVQJIDGCGDJK-UHFFFAOYSA-N 566.952 11.816 30 30 KKEC CCCCCCCCCCCCCCCCOc1ccc(C(=O)[C@@H](C(=O)Nc2cc(OC)ccc2OC)n2cnc3c2c(=O)n(C)c(=O)n3C)cc1 150392085 FJFXGJOXMKWQLB-UMSFTDKQSA-N 717.908 7.374 30 30 KKEC 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 1690110367 WIDBHHRDLXTJGP-HCBPXWJGSA-N 693.647 5.639 30 30 KKEC CCCCCCCCCCCCCC[C@H](CCCCCCCCCCCC)COC(=O)CCCCCCC 111905505 PYPZOHGTMJFJCP-DHUJRADRSA-N 536.970 12.909 30 30 KKEC CCCCCCCCCCCCCCCCOC(=O)c1ccc2c(c1)[C@](c1ccc(N(CC)CC)cc1OCC)(c1c(C)n(CC)c3ccccc13)OC2=O 150388277 FGRUXJLXBWXXGP-QSCHNALKSA-N 751.065 12.315 30 30 KKEC CCCCCCCCC(=O)O[Sn](CCCC)(CCCC)OC(=O)CCCCCCCC 196003199 BUOWPYZXTGPJFS-UHFFFAOYSA-L 547.409 8.616 30 30 KKEC CC(C)C1=C2[C@H]3CC[C@H]4[C@@H](CC[C@@H]5C(C)(C)[C@@H](OC(=O)CC(C)(C)C(=O)O)CC[C@]45C)[C@]3(C)CC[C@@H]2[C@@H]([C@@H](O)CN(CCN(C)C)Cc2ccc(Cl)cc2)C1=O 575319704 MPKOSLDTYNOWSR-KXHMITJNSA-N 795.546 8.924 30 30 KKEC O=C(Sc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F 95742552 VCBJFXUEFYCAQR-UHFFFAOYSA-N 518.788 7.515 30 30 KKEC C#Cc1cn([C@H]2C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)c(=O)[nH]c1=O 150663949 AEBKGWARVNCVEK-VPJZQFIISA-N 754.821 6.492 30 30 KKEC CCN(c1ccc(C(=C2C=CC(=[N+](CC)[C@@H](c3ccccc3)S(=O)(=O)O)C=C2)c2ccccc2)cc1)[C@@H](c1ccccc1)S(=O)(=O)O 198022776 GDWLILVPDCBEED-FZNHDDJXSA-O 669.845 7.087 30 30 KKEC CCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCCCCC 100121784 QZQPCVVMCYMSFX-UHFFFAOYSA-N 538.898 11.035 30 30 KKEC CCCCCCCC/C=C/CCCCCCCCOP(=O)(O)OCCCCCCCC/C=C/CCCCCCCC 103845430 WFFZELZOEWLYNK-XPWSMXQVSA-N 598.934 13.195 30 30 KKEC CCCCCCCCCCCCCOC(=O)/C=C\C(=O)O[Sn](CCCC)(CCCC)OC(=O)/C=C\C(=O)OCCCCCCCCCCCCC 196002845 JNKCYBSAZHJNIZ-LHJYRGMRSA-L 827.773 11.936 30 30 KKEC CCCCCCCCCCCc1nnc(SCc2ccc(Cl)cc2)n1-c1ccccc1C(F)(F)F 95703765 LEZGQSVFUMXADZ-UHFFFAOYSA-N 524.096 9.305 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)NC/C(=N\CC)C(=O)/C(CNC(=O)CCCCCCCCCCCCCCCCC)=N/CC 198020068 SNEFTYOIEMEBFY-DKVNQICBSA-N 731.208 12.233 30 30 KKEC FC(F)(F)c1cc(NC(=S)N/N=C/c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)cc(C(F)(F)F)c1 3131812 SYHLBUUEIZZLPR-DPWJMMOYSA-N 540.920 7.846 30 30 KKEC CCCCCCCCCCCCS[Sn](CCCC)(CCCC)OC(=O)/C=C\C(=O)OC[C@H](CC)CCCC 196005124 XXCJOZIWNCFURY-OJQFCYNQSA-L 661.622 10.542 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 49878303 RBGZJJPNEDSXQH-UHFFFAOYSA-N 538.905 11.209 30 30 KKEC endogenous,in-man CCCCCCCCCCCCCCCCCC(=O)NC[C@@H](N[C@H](CNC(=O)CCCCCCCCCCCCCCCCC)N1CC1)N1CC1 198018165 CGJREORNEFJEPA-COCZKOEFSA-N 718.213 10.615 30 30 KKEC CCCCCCCC[Si]1(CCCCCCCC)c2cc(B(O)OC(C)(C)C(C)(C)O)ccc2-c2ccc(B(O)OC(C)(C)C(C)(C)O)cc21 2265362266 DFLYMXKKGVWVNF-UHFFFAOYSA-N 694.688 6.458 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC 62239088 NHKDEMRRYWOJOF-UHFFFAOYSA-N 649.186 16.173 30 30 KKEC biogenic,in-vitro CCCCCCCC/C=C\CCCCCCCCOC(=O)/C=C\C(=O)OCCCCCCCC/C=C/CCCCCCCC 111403338 KRFDIKFDEHAOAL-UCSWNDMHSA-N 617.012 12.704 30 30 KKEC N#Cc1c(Sc2ncc(C(F)(F)F)cc2Cl)nsc1CC=NOCc1c(F)cccc1Cl 254832662 GJAQSWVFYUZJGE-UHFFFAOYSA-N 521.348 6.771 30 30 KKEC CCOC(=O)c1cc(C#N)c(C)nc1Sc1ccccc1NC(=O)Nc1ccc(SC(F)(F)F)cc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in-vitro CCCCCCCC[Sn](CCCCCCCC)(OC(=O)/C=C\C(=O)OCCCCCC(C)C)OC(=O)/C=C\C(=O)OCCCCCC(C)C 212495882 XITDVRBPGQGVFK-KKUWAICFSA-L 799.719 10.868 30 30 KKEC O=S(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCc2c([nH]c3ccccc23)[C@H]1C(F)(F)F 2142761 HFDHANHOVOSPRK-KRWDZBQOSA-N 516.385 6.056 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC 85431738 SNPQGCDJHZAVOB-JLEJCFFGSA-N 814.287 10.732 30 30 KKEC CCCCCCCCCCCC(=O)OCCN1C(=O)N(CCOC(=O)CCCCCCCCCCC)C(C)(C)C1=O 100302681 GIOMCCKTXLHGSZ-UHFFFAOYSA-N 580.851 7.957 30 30 KKEC CCCCCCCCCCCCc1ccc(/N=N/c2c(O)ccc(/N=N/c3ccc(C)cc3C)c2O)cc1 111886615 QOKOJJLBIQKZNA-SJMAOBPSSA-N 514.714 11.009 30 30 KKEC CCCCCCCCCCCCCCO[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 199118661 ZKJCJOBODMKHLW-QWAPXTRSSA-N 583.042 13.114 30 30 KKEC CC1(OC(=O)[C@H](c2nc(-c3ccc(C(C)(C)C)cc3)n[nH]2)[C@H](C#N)C(=O)O)C[C@@H](C(C)(C)C)C[C@H](C(C)(C)C)C1 2265364154 KSGQLKGNUIEMCK-ZJZGAYNASA-N 550.744 6.888 30 30 KKEC COc1cc(/N=C\c2cc(Cl)cc(Cl)c2OC(=O)c2cc(OC)c(OC)c(OC)c2)c(OC)cc1Cl 95704607 NOVQTWURJLTYFW-ULPWCQAASA-N 554.810 6.660 30 30 KKEC CCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCC)OCCCCCCCCCCCC 103842187 OHRVKCZTBPSUIK-UHFFFAOYSA-N 602.966 13.907 30 30 KKEC CCCCCCCCCCCCCCCCC[C@@H](CCCCCC/C=C\CCCCCCC/C=N/C[C@H]1C=CC=CC1)N(C)S(=O)(=O)O 223612889 MFELPKGAQDXRSB-CZSAKYEGSA-N 691.164 13.182 30 30 KKEC CCCCCCCCCCCCCCCCCC[N+](C)(C)CCN(CCCS(=O)(=O)O)C(C)=O 95731238 RHUVRHBLSZCMHE-UHFFFAOYSA-O 505.830 6.451 30 30 KKEC CCCCCCCCCCCCc1ccc(Nc2cccc3c2C(=O)c2c(Nc4ccc(CCCCCCCCCCCC)cc4)cccc2C3=O)cc1 97971582 WKHIUPSBZPAKMQ-UHFFFAOYSA-N 727.090 14.876 30 30 KKEC CCCCCCCCCCCCSCC(=O)OCCOC(=O)CSCCCCCCCCCCCC 111895186 ITOVYIDFTXLTHV-UHFFFAOYSA-N 546.924 9.381 30 30 KKEC CCCCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)OC(=O)CCCCCCCCCCC 196001857 DMTINRVJBGOLMJ-UHFFFAOYSA-L 880.513 14.016 30 30 KKEC O=C1C(=Cc2cccc(Br)c2)[C@H](c2ccccc2)c2cccc(Oc3ccc(Cl)cc3)c21 2265276213 VQMNEGHZTXSVJI-AREMUKBSSA-N 501.807 8.307 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@](OC(C)=O)([C@@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1OC(=O)CCCCCCCCCCCCCCCCC 263584660 YOJGAMQGZZUGAW-BZTWAJQGSA-N 917.272 8.188 30 30 KKEC CCCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(Cl)[C@@H](O)C[C@@]21C 263584206 MMTRTBFDFNRBQO-WAFHLIRNSA-N 509.058 5.129 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)NCCN(CC)CCOC(=O)CCCCCCCCCCCCCCCCC 100348669 OFJUSQDRFCVBIP-UHFFFAOYSA-N 665.145 12.491 30 30 KKEC Cc1ccc(S(=O)(=O)O[C@@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 150607878 ZNUKOICSQPXRRO-WRVRXEDSSA-N 638.742 5.224 30 30 KKEC Cc1cccc(N=C2C=CC(=Cc3ccc(Nc4cccc(/C=C/c5ccc(Nc6cccc(C)c6)cc5)c4)cc3)C=C2)c1 238790396 CKPBXPFMUYTSPR-NFJFVXMVSA-N 569.752 11.243 30 30 KKEC C=CC[N+]1([C@@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](N6CCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1 206466400 LBWBPSXAJLSPRH-DKSZDZIASA-N 513.787 5.171 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCCCCCCCCCC 111892136 GLAJMFARNFZCGO-UHFFFAOYSA-N 655.058 11.849 30 30 KKEC C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC 103822589 KDGKWTUPVIYBIW-UHFFFAOYSA-N 520.927 12.439 30 30 KKEC CCCCCCCCCCCCc1ccc(/N=N/c2ccc(O)c(/N=N/c3ccc(CCCCCCCCCCCC)cc3)c2O)cc1 111883107 QHQNDQMXODMQBX-MWOVFPFUSA-N 654.984 14.855 30 30 KKEC FC(F)(F)c1cc(/N=C/c2ccc(/C=N/c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)cc(C(F)(F)F)c1 101023897 LCYRTYGHLJOAIW-KHFVYOFBSA-N 556.350 9.263 30 30 KKEC CCCCCCCCCCCCCCCCCCN1C(=O)N(CCCCCCCCCCCCCCCCCC)[C@H](O)[C@H]1O 111904865 SCNNOKZJJRXMQA-XPSQVAKYSA-N 623.064 11.884 30 30 KKEC CCCCCCCC[Sn](CCCCCCCC)(SCCC(=O)OCCCCCC(C)C)SCCC(=O)OCCCCCC(C)C 195917991 DLSNCIMATOOTPT-UHFFFAOYSA-L 779.867 12.915 30 30 KKEC CCCCCCCCCCCC(=O)O[Sn](Cc1ccccc1)(Cc1ccccc1)OC(=O)CCCCCCCCCCC 196002227 LVIAVDPYLHRLNQ-UHFFFAOYSA-L 699.605 10.921 30 30 KKEC CC1=C[C@]2(C)/C=C(\C)CC/C=C(\C)[C@@H]3C(C)=C[C@H]4[C@H]([C@@H](C)CC[C@H]4O)[C@@]3(C)C(=O)C3=C(O)[C@@]2(C[C@@H]1C)OC3=O 257428950 GSWPHUYQJATONQ-HJLKUSAHSA-N 534.737 6.948 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)NCCNCCOC(=O)CCCCCCCCCCCCCCCCC 100307091 IMHKFOMOEOAPQF-UHFFFAOYSA-N 637.091 11.758 30 30 KKEC O=C1C=CC=C/C1=C1\C=C(c2ccccc2)N=C(NCCCCCCCCNC2=NC(c3ccccc3)=C/C(=C3/C=CC=CC3=O)N2)N1 138242700 UTBGYMKKZFDYBM-KDJHSEOYSA-N 636.800 6.405 30 30 KKEC CCCCCCCC[Sn](CCCCCCCC)(OC(=O)CCCCC(C)C)OC(=O)CCCCC(C)C 200270199 CDEXOKIIOQEULQ-UHFFFAOYSA-L 631.571 10.669 30 30 KKEC O=S(=O)(Nc1cc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1 95742567 VHDAGWAFRZIVGX-UHFFFAOYSA-N 592.461 6.345 30 30 KKEC O=S(=O)(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 95742568 AOCBSEOHMMJDRB-UHFFFAOYSA-N 519.307 6.240 30 30 KKEC CCCCCCCCCCCCCC[C@H](O)CN(CC[N@+](CC)(CCO)C[C@@H](O)CCCCCCCCCCCCCC)C[C@@H](O)CCCCCCCCCCCCCC 256074850 VWASAJCGSZEDRE-WLNSDLLDSA-N 854.508 14.474 30 30 KKEC CCCCCCCCCCCCCCO[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 585139023 ZKJCJOBODMKHLW-GIZKHHJKSA-N 583.042 13.114 30 30 KKEC N#Cc1c(OCC(F)(F)F)ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)c1OCC(F)(F)F 1040842 WQZMBXATLXNYFR-UHFFFAOYSA-N 594.511 5.074 30 30 KKEC O=C1C(c2sc(N3CCCCC3)nc2-c2ccccc2)=C(O)/C1=C1/SC(=[N+]2CCCCC2)N=C1c1ccccc1 100042036 JFZZYCIPVITXTG-UHFFFAOYSA-O 567.760 6.695 30 30 KKEC CCCCCCCCCCCCCC(=O)OCCS[Sn](C)(SCCOC(=O)CCCCCCCCCCCCC)SCCOC(=O)CCCCCCCCCCCCC 195751195 XPLRHMJDCOKZLS-UHFFFAOYSA-K 996.213 16.488 30 30 KKEC CCCCCCCCCCCCCC(=O)OC[C@@H](CCCCCCCC)CCCCCCCCCC 100304457 BGRXBNZMPMGLQI-XIFFEERXSA-N 508.916 12.128 30 30 KKEC CCN(CC)c1ccc(C(=C2C=CC(=Nc3ccc(C)cc3)c3ccccc32)c2ccc(N(CC)CC)cc2)cc1 407947262 AFMOGKVGRMYOOI-UHFFFAOYSA-N 539.767 9.337 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CCCCCC)CCCCCCCCCCC(=O)OC[C@@H](CCCCCC)CCCCCCCC 150350196 YGERJSGCMKZWEK-WLTNIFSVSA-N 791.384 17.912 30 30 KKEC CCCCCCCCCCCCCCCC(=O)C[C@H](COC(=O)CCCCCCCCCCCCCCC)O[P@@](=O)(O)OCC[N+](C)(C)C 223559382 UXXMTKIDHXOMRO-LDLOPFEMSA-O 719.062 11.660 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)O[C@]1(CCCC[C@@]2(OC(=O)CCCCCCCCCCCCCCCCC)C3=N[C@@]2(CO)CO3)C2=N[C@@]1(CO)CO2 238790242 CLNNXECQDLFEGY-NDQIPAMZSA-N 845.260 11.981 30 30 KKEC CCCCCCCC[Sn]1(CCCCCCCC)SCC(=O)OCCOC(=O)CS1 195918019 XTFWXVDCMIKXBZ-UHFFFAOYSA-L 553.419 6.716 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)[C@H](COC(=O)CCCCCCC/C=C/CCCCCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 223526030 HGJXFPDDVIXJMJ-UQPGTNFESA-O 771.138 12.630 30 30 KKEC CCCCCCCC[C@H](CCC)O[C@@H](Oc1c(O[C@H](O[C@H](CCC)CCCCCCCC)c2ccccc2)cc(C(=O)O)cc1O[C@@H](O[C@@H](CCC)CCCCCCCC)c1ccccc1)c1ccccc1 2265362034 CFZOUUFXMNZBSZ-OFPZCOKKSA-N 993.464 19.425 30 30 KKEC CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O 85427250 AXJKOPKPNZMCIN-IUJDHQGTSA-N 725.001 11.958 30 30 KKEC in-vitro CCCCCCCCCCCCCC[C@@H](O)C[N+](C)(C)CC[C@H]([N+](C)(C)CC)[N+](CC)(CC)CCC 100077490 ITVVLXWNWRCYJD-ROJLCIKYSA-N 514.948 7.594 30 30 KKEC O=P(O)(O)OC[C@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F 150642967 SGZKPGFLGSWOJX-GSVOUGTGSA-N 624.127 5.491 30 30 KKEC CCCCCCCC[Sn](CCCCCCCC)(SC(=O)c1ccccc1)SC(=O)c1ccccc1 195914087 PLIJRLOOGIUVIU-UHFFFAOYSA-L 619.525 10.297 30 30 KKEC CCCCCCCCCC(=O)OCC1(COC(=O)CCCCCCC)COC(=O)CCCCC(=O)OC1 111905601 MWFQOKQLWIGWKN-UHFFFAOYSA-N 526.711 6.221 30 30 KKEC CCCCCCCCCCC[C@H](O)CN(CCOCCOCCN(C[C@@H](O)CCCCCCCCCCC)C[C@H](O)CCCCCCCCCCC)C[C@H](O)CCCCCCCCCCC 150338947 IFGATSAUKMGDOC-DDMMZKBGSA-N 941.606 14.751 30 30 KKEC O=C1C=Cc2cc3c4c(c5c(c3cc2=C1)=Nc1c=5ccc2c(-c3nc5ccccc5o3)c3c(cc12)C(=O)CC(=O)C=3)=C1C(=O)CC2=C(C(=O)c3ccccc3C2=O)C1=N4 200268999 FIFJZTGMNFUDQC-UHFFFAOYSA-N 763.721 5.251 30 30 KKEC CCOC(=O)c1cc(C#N)c(Sc2ccccc2NC(=O)Nc2cccc(C(F)(F)F)c2)nc1C(F)(F)F 3129657 ZKYXNQXBOXVVEK-UHFFFAOYSA-N 554.472 6.963 30 30 KKEC CCC[C@@](CCN1CCCCC1)(C/N=C\[C@](CCC)(CCN1CCCCC1)c1cccc2ccccc12)c1cccc2ccccc12 95694401 SKOLWUSSWJHPOM-JXVXFBFSSA-N 629.977 10.592 30 30 KKEC CCCCCCCCCCCCCCOCCOCCOCCOC(=O)CCCCCCCCCCC 111896109 LLMYKCFFGJIPLB-UHFFFAOYSA-N 528.859 9.201 30 30 KKEC CCCCCCCCCC[C@H](CCCCCCCC)COC(=O)CCCCCCCCCC[C@H](O)CCCCCC 200079284 GGFRVKGOEQKYKH-PQQNNWGCSA-N 581.023 12.660 30 30 KKEC CCCCCCCCCC(C)(CCCCCCCCC)C(=O)OC[C@@H](O)CNc1ccc(Cc2ccc(N)cc2)cc1 60258705 SFZOKWXBDAXUEE-DHUJRADRSA-N 580.898 9.463 30 30 KKEC O=C1/C(=C2\Nc3c(Br)cc(Br)cc3C2=O)Nc2c(Cl)cc(Br)cc21 136904921 UOWUGDPSFZLTMZ-BUHFOSPRSA-N 533.401 5.756 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NCC(C)C)nc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150663964 LJFUHVOLSNLEPO-KRPTXEAFSA-N 825.948 8.162 30 30 KKEC C=C[C@@](C)(CC/C=C(\C)CCC=C(C)C)c1ccc(O)c(Oc2cc([C@@](C)(C=C)CC/C=C(\C)CCC=C(C)C)cc(O)c2O)c1 5839910 SRYUFQNDYPIUQF-ULRCDMMOSA-N 626.922 12.429 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)CCOC(=O)CCCCCCCCCCCCCCCCC 95669481 UUBKGJHHVMRJDS-UHFFFAOYSA-N 667.137 12.672 30 30 KKEC CCCCCCCCCCCCCCCCC/C=C/C(=O)OCCCCCCCCCCCCCCCC 103823947 LKLKXFGZRLGRGI-NWBJSICCSA-N 534.954 12.829 30 30 KKEC CCCCCCCCCC[C@H](O)[C@@H]1CC[C@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCCC[C@@H](O)CCC3=C[C@@H](C)OC3=O)O2)O1 257547461 SXPGOPRMCQROGB-FATMEZHNSA-N 622.928 7.858 30 30 KKEC in-vitro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c2cc(Cl)cc(Cl)c2)C(=O)[C@@]12CN(c1ccc(C(=O)OC(C)(C)C)cc1)C[C@@H]2c1ccc(C#N)cc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c1cc2ccccc2c(S(=O)(=O)O)c1CCCCCCCCCCCC 100303966 IILMIAKZFKOMTK-UHFFFAOYSA-N 544.886 11.013 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](C)N([C@H](C)COC(=O)CCCCCCCCCCCCCCCCC)[C@H](C)COC(=O)CCCCCCCCCCCCCCCCC 267327653 NPFNWEONNBSSQY-UPMPAGDASA-N 990.678 19.868 30 30 KKEC O=[N+]([O-])c1cc(C(=NOCc2ccc(Cl)cc2Cl)[C@H]2C[C@@H]2c2ccc3c(c2)OCO3)ccc1Cl 2265279020 YBAGEQMJQZKMAS-MSOLQXFVSA-N 519.768 7.008 30 30 KKEC Cc1ccc(C(=O)C=CNc2ccc(N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)cc2)cc1 2265279483 QAYSXDIWXLJFQO-UHFFFAOYSA-N 500.952 6.197 30 30 KKEC COc1cc(CC/C(C)=N/OC(=O)c2ccc(C(C)(C)C)cc2)ccc1OCc1ccc(Cl)c(Cl)c1 8637094 QQYXASBZUONBTA-BIZUNTBRSA-N 528.476 8.044 30 30 KKEC CCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCC)c(C(=O)OCCCCCCC)c1 100049154 SYKYENWAGZGAFV-UHFFFAOYSA-N 504.708 8.068 30 30 KKEC O=C1C(Br)=C[C@@H]2C(=C1Br)Oc1c(cc(Br)c(O)c1Br)[C@]21OC(=O)c2ccccc21 150346298 QNBVLRSDRBOZKN-GSDQLPOLSA-N 647.895 5.808 30 30 KKEC COc1ccc(C=CC(=O)c2ccc(OS(=O)(=O)c3ccc(Br)cc3)cc2)c(OC)c1 2265279589 CMPOBVPVQRQYEO-UHFFFAOYSA-N 503.370 5.130 30 30 KKEC CC(C)CC(=NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C1=C(O)CC(C)(C)CC1=O 2265381476 LHJJUCZESVFWSO-MHZLTWQESA-N 574.718 6.837 30 30 KKEC CCCCCCCC[Sn](CCCCCCCC)(OC(=O)CCCCCCC(C)C)OC(=O)CCCCCCC(C)C 198016500 AJIHCUXQHBUJSK-UHFFFAOYSA-L 687.679 12.229 30 30 KKEC CCCCCCCCCCOC(=O)/C=C\C(=O)O[Sn](CCCCCCCC)(CCCCCCCC)OC(=O)/C=C\C(=O)OCCCCCCCCCC 198020153 FVAWYWJWCPURJR-YFQJWWFYSA-L 855.827 12.716 30 30 KKEC CCCCCCCCCC[C@@H](CCCCCCCC)COC(=O)CCCCCCCCCC[C@H](O)CCCCCC 200079246 GGFRVKGOEQKYKH-FZNHDDJXSA-N 581.023 12.660 30 30 KKEC CCCCCCCCCCCCCCCCCCS[C@H]1C[C@H](CC)CC[C@H]1SCCCCCCCCCCCCCCCCCC 223473914 PBJYUKDUFRLNCF-YWSDUWMSSA-N 681.322 16.923 30 30 KKEC CCC(=O)Nc1cc(N(CCOCCC#N)CCOCCC#N)c(OC)cc1/N=N/c1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-] 100051182 DQUNXALCFQCDEO-QNEJGDQOSA-N 617.019 5.596 30 30 KKEC CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C 102279610 SAMYFBLRCRWESN-UHFFFAOYSA-N 508.916 12.128 30 30 KKEC CCCCCCCCCc1ccccc1OP(OCCCCCCCC(C)C)OCCCCCCCC(C)C 137948260 WKLPRBPRQIOXQL-UHFFFAOYSA-N 564.876 12.612 30 30 KKEC Cc1c[nH]c2c1[C@]13C[C@@H]1CN(C(=O)c1cc4cc(NC(=O)c5cc6ccccc6[nH]5)ccc4[nH]1)C3=CC2=O 100078627 KSEVSZOOMUWSRV-VPTFNQTCSA-N 501.546 5.032 30 30 KKEC CCCCCCCC[Sn](CCCCCCCC)(SCC(=O)OC[C@@H](CC)CCCC)SCC(=O)OC[C@@H](CC)CCCC 195914119 VXGIVDFKZKMKQO-UCJAQVTMSA-L 751.813 12.135 30 30 KKEC endogenous,in-man CCCCCCCC[C@@H](CC(=O)O[Sn](CCCC)(CCCC)CCCC)C(=O)O[Sn](CCCC)(CCCC)CCCC 196002671 CQHWKSNAXPLVEG-IJYJYDAPSA-L 808.406 12.521 30 30 KKEC CCCCCCCCCCCCOP(OCCCCCCCCCCCC)Oc1ccc(CCCCCCCCC)cc1 223469125 JQHGDTOIIVDQSO-UHFFFAOYSA-N 620.984 14.460 30 30 KKEC O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl 59096351 GGOUUEMCWBTDMT-UHFFFAOYSA-N 532.580 5.042 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OCCOCCOC(=O)CCCCCCCCCCCCCCC 111892234 MCLNYOLKHHBCPJ-UHFFFAOYSA-N 611.005 11.832 30 30 KKEC CCCCCCCCCCC[C@H](O)CN(CCN(C)CCN(C[C@@H](O)CCCCCCCCCCC)C[C@H](O)CCCCCCCCCCC)C[C@H](O)CCCCCCCCCCC 150338922 NSNDCWPYKQEFCG-HUOQVOSKSA-N 910.596 14.649 30 30 KKEC CCCCCCCCCCOc1cc(I)c(OCCCCCCCCCC)cc1I 100042004 CJWZYEYOUOCYKJ-UHFFFAOYSA-N 642.444 9.935 30 30 KKEC CCCCCCCCCC[C@H](O)[C@@H]1CC[C@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCCC[C@@H](O)CCC3=C[C@H](C)OC3=O)O2)O1 257547462 SXPGOPRMCQROGB-VMRWBHOSSA-N 622.928 7.858 30 30 KKEC in-vitro COc1ccc(C(OC[C@H]2O[C@@H](N3C[C@H](C)C(=O)NC3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 97974463 ZWSYOGREAHUSTH-DVZRIYHDSA-N 746.842 6.976 30 30 KKEC Cc1onc(-c2c(Cl)cccc2Cl)c1N1C(=O)ON(c2ccc(Cl)c(Cl)c2)[C@H]1c1ccccc1Cl 8616547 UTQUKMIOXGKULL-QHCPKHFHSA-N 569.659 8.994 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)OCC[N+](C)(C)CCOC(=O)CCCCCCC/C=C\CCCCCCCC 111897768 RSFPVELUIHEVTQ-WRBBJXAJSA-N 663.105 12.224 30 30 KKEC CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCC 100098499 LJRZYWDJZYYHPR-ZPHPHTNESA-N 619.116 15.169 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4cnc(/N=C/N(C)C)nc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 97974508 HSPIPLWEGKTHNG-WWBOHCBMSA-N 808.921 8.022 30 30 KKEC Cc1onc(-c2c(Cl)cccc2Cl)c1N1C(=O)ON(c2ccc(Cl)c(Cl)c2)[C@@H]1c1ccccc1Cl 95742659 UTQUKMIOXGKULL-HSZRJFAPSA-N 569.659 8.994 30 30 KKEC CCCCCCCCCCCCCCCCS(=O)(=O)CCS(=O)(=O)CCCCCCCCCCCCCCCC 95795491 HUGFSDOZBXQLRR-UHFFFAOYSA-N 607.064 10.779 30 30 KKEC CCCCCCCCCCCCCC[C@@H](O)COP(=O)(O)OC[C@H](O)CCCCCCCCCCCCCC 100305345 XDMARPMWIHTFGV-ROJLCIKYSA-N 578.856 10.024 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC 257550297 TZCPCKNHXULUIY-LJEWAXOPSA-N 792.089 11.510 30 30 KKEC biogenic CC(C)(C)c1ccc(-c2n[nH]c([C@@H](C(=O)O[C@@]3(C)C[C@@H](C(C)(C)C)C[C@@H](C(C)(C)C)C3)[C@H](C#N)C(=O)O)n2)cc1 2265364151 KSGQLKGNUIEMCK-GHXGAFHTSA-N 550.744 6.888 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC 62240313 XNLFLZXNXQVPII-PGBQSJHVSA-N 712.198 11.630 30 30 KKEC endogenous,in-man Cc1c(/N=C/c2cc(Cl)cc(Cl)c2O)cc2c(c1/N=C/c1cc(Cl)cc(Cl)c1O)C(C)(C)CC2(C)C 95742733 BNTPLNHCQGBALW-QNIRRPGASA-N 564.340 9.480 30 30 KKEC C=C(C)C(=O)OCCOC(=O)c1cc(C(=O)OCCOC(=O)C(=C)C)c(C(=O)OCCOC(=O)C(=C)C)cc1C(=O)Nc1ccc(Oc2ccc(N)cc2)cc1 150387424 YFJHYYOIUUAIFS-UHFFFAOYSA-N 772.760 5.142 30 30 KKEC CCOCCOCCN(CCC#N)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)c(NC(C)=O)c1 33606332 KXTGCBFHJRKDQM-BYYHNAKLSA-N 502.959 5.395 30 30 KKEC Cc1nn(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1Cc1c(F)cccc1Cl 3170157 PMTPHHAQPBZYOX-UHFFFAOYSA-N 514.850 6.158 30 30 KKEC CCCCCCCCCCOc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43 100082690 MGFOJDWDOQGYLX-UHFFFAOYSA-N 598.717 5.844 30 30 KKEC Cc1c(C(=O)C=Cc2cccc(Cl)c2Cl)c(Sc2ccc(Br)cc2)nc2ccccc12 2265276389 HOKCRAWSZFDANB-UHFFFAOYSA-N 529.286 8.660 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(SCCC#N)nc3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 97974232 OZGHGLGGZJXMCQ-WVVVMPSKSA-N 799.931 8.224 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](C)CN(CCN(C[C@H](C)O)C[C@@H](C)O)C[C@H](C)O 256074113 QFKMMTALBTXNHD-RUUGLLHASA-N 556.873 5.702 30 30 KKEC CCCCCCCCCCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCCO2 100305740 OTCOAZANZBJVBF-AKGWNBJDSA-N 530.794 6.943 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]([C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)C(C)=O)[C@H](O)[C@H](O)CO 150353134 YUBCKFPRINZQFK-NTKGQEBVSA-N 723.089 10.188 30 30 KKEC CCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(=O)OCCCCOC(=O)CCCCC(=O)O 223610442 CGFXKOFPBRNQCI-UHFFFAOYSA-N 683.024 11.204 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)CCCCCCCCCCCCCCC 248290577 SNPQGCDJHZAVOB-CFZUICBCSA-N 814.287 10.732 30 30 KKEC N/C(=N\S(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1)c1ccc(Cl)cc1 2161489 AWLXJQRBDWGKIZ-UHFFFAOYSA-N 535.192 6.095 30 30 KKEC CCCCCCCCCCCCOC(=O)C[C@@H](C(=O)OCCCCCCCCCCCC)S(=O)(=O)O 60300624 OMMMUWNDGQFGDV-SANMLTNESA-N 534.800 7.561 30 30 KKEC CCCCCCCCCCCCCOP(OCCCCCCCCCCCCC)Oc1ccc(CCCCCCCCC)cc1 111896519 CEQWIUHWWZAJEI-UHFFFAOYSA-N 649.038 15.241 30 30 KKEC CCO[C@H]1C[C@@H](c2ccc(C)cc2)C(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)=C(c2ccccc2)O1 223755047 LKPOLDNGZASYBY-ZWKOTPCHSA-N 592.932 7.340 30 30 KKEC COc1cccc(C(=O)ON=C(c2cc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(F)cc3)c2C)C(F)(F)F)c1 254439723 XXFCFHBFDAFKON-UHFFFAOYSA-N 574.552 6.127 30 30 KKEC CCCCCCCCCCCCCCC[C@H](OCC(C)(C)[C@@H](O)C(=O)NCCCO)[C@@H](O)C[N+](C)(C)CCC 263584124 KJQQUCQHVFVKLK-DTXPUJKBSA-O 559.897 5.586 30 30 KKEC C(#CC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(C#CC(c2ccccc2)(c2ccccc2)c2ccccc2)nn1 139813941 VSGYIWPORWNYSF-UHFFFAOYSA-N 612.776 9.249 30 30 KKEC 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 253533029 IIQBCCXHYIEQTC-INSIIIQSSA-N 564.599 7.197 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)CO[P@@](=O)(O)OCC[N+](C)(C)C 59041032 SULIDBRAXVDKBU-AYZYJWAHSA-O 522.684 5.768 30 30 KKEC CCCCCCCCCCCCCCCCCC1=NCCN1CCN1CCN=C1CCCCCCCCCCCCCCCCC 100109397 RWHVJWKRVJWWAM-UHFFFAOYSA-N 643.146 12.938 30 30 KKEC CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC[C@](O)(C(=O)CCCCCCCCCCCCCCCCC)[C@H](O)CO 198645038 KVLYWDDONDKTBY-UUZWSECDSA-N 631.039 11.437 30 30 KKEC CCCCCCCCCCCCCCCC/C=C/[C@@H]1CC(=O)N(c2ccc(Cl)c(NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)[C@@H]3/N=N/c3ccc(O)cc3Cl)c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n](CCCCCCCC)(SCCC(=O)OC[C@H](CC)CCCC)SCCC(=O)OC[C@H](CC)CCCC 195914543 AABSCORIAJETCY-FWPCSCPESA-L 779.867 12.915 30 30 KKEC CCCCCCCCCCC[C@H](O)CN(CCOCCOCCN(C[C@@H](O)CCCCCCCCCCC)C[C@H](O)CCCCCCCCCCC)C[C@@H](O)CCCCCCCCCCC 575171518 IFGATSAUKMGDOC-RKIKIDBBSA-N 941.606 14.751 30 30 KKEC N/C(=N\OC(=O)Nc1ccc(OC(F)(F)F)cc1)c1nccnc1Oc1cccc(C(F)(F)F)c1 8648509 HMUSWKACTOYCPK-UHFFFAOYSA-N 501.343 5.055 30 30 KKEC CCCCCCCCCCOC(=O)CCS[Sn](CCCC)(CCCC)SCCC(=O)OCCCCCCCCCC 198030391 CGYJPORKAJHLAH-UHFFFAOYSA-L 723.759 11.643 30 30 KKEC C=C(C)[C@@H]1CC[C@]2(CNC(=O)OC(C)(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 2265352327 HPCVWVKNXHKRRB-FKYYSFFJSA-N 541.861 8.530 30 30 KKEC O=C(OCc1ccc(Cl)cc1)c1cnc(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1C(F)(F)F 95742551 SPUZJXXFORFMCP-UHFFFAOYSA-N 560.825 7.695 30 30 KKEC Cc1ccc(S(=O)(=O)OC[C@H](COc2ccc3nc(-c4ccc(N(C)C)cc4)ccc3c2)O[C@@H]2CCCCO2)cc1 199567937 BOSARGWAKNCXOI-GMCHKSTQSA-N 576.715 5.972 30 30 KKEC O=S(=O)(Nc1cc(-c2cccs2)nn1-c1ccc(F)cc1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F 95704578 SVTMAOZBRNGUGB-UHFFFAOYSA-N 595.518 6.423 30 30 KKEC C=C[C@]1(C)C[C@@H](OC(=O)CSC2C[C@@H]3CC[C@H](C2)N3C)[C@@]2(C)C[C@@]3(CCC(=O)[C@H]3C[C@H]2C)[C@@H](C)[C@@H]1O 108646803 GXRMWVLDWRACLN-AAYNWRMZSA-N 517.776 5.251 30 30 KKEC CCCCCCCCCCCCCCc1c(O)ccc(O)c1CCCCCCCCCCCCCC 103844871 LHNGROZNMQUJLP-UHFFFAOYSA-N 502.868 11.585 30 30 KKEC C=CC(=O)OC[C@@H](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)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F 150348308 KFXCWKVNSWWAAO-YFKPBYRVSA-N 798.224 8.653 30 30 KKEC FC(F)(F)C(F)(F)[C@]1(C(F)(F)F)[C@](F)(C(F)(F)F)O[C@](F)(C(F)(F)F)[C@@]1(F)C(F)(F)F 255999701 ROKBKBIVJKPRAG-HRZRWFNPSA-N 516.069 6.490 30 30 KKEC C[Si](C)(C)CCOCn1cc(-c2nc(Cl)ncc2C(F)(F)F)c2ccc(C#N)c(Br)c21 1975718097 JEMWKPVZUDCXRS-UHFFFAOYSA-N 531.836 6.717 30 30 KKEC CCCCCCCCCCCC(=O)c1c(O)cc(O)c([C@@H]2C[C@@H](c3ccc(O)cc3)Oc3cc(O)ccc32)c1O 14253369 JGXZVDAPLSTBGZ-IRPSRAIASA-N 548.676 7.974 30 30 KKEC biogenic,in-vivo CCCCCCCC/C=C\CCCCCCCC(=O)O[Sn](C)(C)O[Sn](C)(C)OC(=O)CCCCCCC/C=C\CCCCCCCC 196568478 PSPGDGGOJDGOST-MNHRHIJMSA-L 876.481 13.568 30 30 KKEC CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@H]([C@@H]4O[C@](O)(CO)[C@@H](C)C[C@H]4C)C[C@H]3C)[C@@H]2C)O[C@@H]1C 299754664 FELYAZAWTURXNF-NNNCRNFDSA-N 867.127 6.150 30 30 KKEC COc1cc2c(-c3ccc(C#N)cc3)c3cc(OC)c(OC)cc3c(-c3ccc(C#N)cc3)c2cc1OC 514252048 WBSWFKTVYDPHLC-UHFFFAOYSA-N 500.554 7.105 30 30 KKEC CCCCCCCCCCCC(=O)OC[C@@H](O)COC[C@H](O)COC(=O)CCCCCCCCCCC 141927909 IDAYRRHZKNGGCA-NSOVKSMOSA-N 530.787 6.653 30 30 KKEC O=C(Nc1cccc(C(F)(F)F)c1)ON/C(=N/c1ccc(OC(F)(F)F)cc1)c1c(Cl)cccc1Cl 3137810 JVRXLMQMDZLJRM-UHFFFAOYSA-N 552.258 7.742 30 30 KKEC FC(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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I 150631624 LEILRZKFWLKYCT-UHFFFAOYSA-N 946.014 11.471 30 30 KKEC CCCCCCCCCCCCCCCCC/C=C/C(=O)OCCCCCCCCCCCCCCCCCCCC 103823938 ZQQPOGSRTFDKKJ-BSKJHSHCSA-N 591.062 14.389 30 30 KKEC CCCCCCCCCCCCC/C=C/C(=O)OCCCCCCCCCCCCCCCCCCCC 103823953 QYYKZDPETREORG-NWBJSICCSA-N 534.954 12.829 30 30 KKEC O=C(Nc1ccc(OC(F)(F)F)cc1)C(N=Nc1ccc(C(F)(F)F)cc1)=NNc1ccc(C(F)(F)F)cc1 254347331 CWEZVAPZAUGIRN-UHFFFAOYSA-N 563.380 7.771 30 30 KKEC CCCCCCCCCCCC(=O)OC[C@H](O)COC[C@@H](O)COC(=O)CCCCCCCCCCC 141928122 IDAYRRHZKNGGCA-VSGBNLITSA-N 530.787 6.653 30 30 KKEC COc1ccc(CCN2C(=O)CS/C2=N/c2c(Br)cc(F)cc2Br)cc1OC 100308545 VUPKRIQHRJUTEP-FCDQGJHFSA-N 532.229 5.174 30 30 KKEC CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCNc1ccc([N+](=O)[O-])c2nonc12)OC(=O)CCCCCCCCCCCCC 150349507 DDUUUCKXVHPVOB-MGBGTMOVSA-N 798.956 10.534 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](n3c(=O)[nH]c4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150355381 IJGKIUORDYSZMN-OBSXPSPESA-N 873.948 8.346 30 30 KKEC CCCCCCCC[C@H](CCC)O[C@H](Oc1cc(C(=O)O)cc(O[C@H](O[C@H](CCC)CCCCCCCC)c2ccccc2)c1O[C@H](O[C@H](CCC)CCCCCCCC)c1ccccc1)c1ccccc1 2265362036 CFZOUUFXMNZBSZ-YFEOSANGSA-N 993.464 19.425 30 30 KKEC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 17545131 QZUPXEWIIFPCPJ-UHFFFAOYSA-N 527.204 6.496 30 30 KKEC COc1ccc(C(OC[C@@H]2C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@H](n3cc(C)c(=O)[nH]c3=O)O2)(c2ccccc2)c2ccc(OC)cc2)cc1 97974342 GYSQEEMWSGWZLC-SXIXUTRBSA-N 744.826 6.820 30 30 KKEC CCCCCCCC[Sn](SCC(=O)OCCCCCC(C)C)(SCC(=O)OCCCCCC(C)C)SCC(=O)OCCCCCC(C)C 195769356 GNJDFZSTSXEBCH-UHFFFAOYSA-K 841.916 11.764 30 30 KKEC CSc1sc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2ccc(Cl)cc2)c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c1cc2cc(c1)Oc1cc(CCCCCCCCCCC)cc(c1)Oc1cc(CCCCCCCCCCC)cc(c1)Oc1cc(CCCCCCCCCCC)cc(c1)O2 299803329 JBRCLXOXXKKELF-UHFFFAOYSA-N 985.576 23.462 30 30 KKEC CCCCCCCCCC(C)(CCCCCCCCC)C(=O)OC[C@H](O)CNC[C@]1(C)C[C@@H](N)CC(C)(C)C1 606561099 GIGKALGXBCPIBB-AARCXHMLSA-N 552.929 8.312 30 30 KKEC CCOC(=O)[C@@H]1CCCCN1C(=O)C(=O)[C@]1(O)O[C@H](C[C@H](OC)/C(C)=C/C=C/C=C/[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C/[C@@H](C)C(=O)/C=C/[C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC[C@H]1C 1857524089 AFZMAZIUJNBBML-CCDOOBSISA-N 942.241 6.984 30 30 KKEC CCCCCCCCCCCCCCCC(=O)OC[C@@H]1CO[C@H](CCCCCCCCCCCCCCC)O1 137825964 AVXDNDYYTSRSJJ-OQBISYOISA-N 552.925 11.234 30 30 KKEC CCCCCCCCC=CCCCCCCCCOC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]32)C1 2265272091 XMPIMLRYNVGZIA-LKJQLGANSA-N 681.143 14.587 30 30 KKEC CCCCCCCC[Sn](CCCCCCCC)(OC(=O)C[C@H](C)CC(C)(C)C)OC(=O)C[C@H](C)CC(C)(C)C 196005292 MSGARTJEYPEKJX-XMLXSDHASA-L 659.625 11.161 30 30 KKEC C#Cc1ccc(-c2c3nc(c(-c4ccc(C#C)cc4)c4ccc([nH]4)c(-c4ccc(C#C)cc4)c4ccc([nH]4)c(-c4ccc(C#C)cc4)c4nc2C=C4)C=C3)cc1 196050572 SMBJJTNWHGIADK-UHFFFAOYSA-N 710.840 11.249 30 30 KKEC N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1S[C@@H](C(=O)Nc1cc(Cl)c(Cl)cc1Cl)c1ccccc1 8648816 FHJFRUULPWSHKY-JOCHJYFZSA-N 598.886 9.133 30 30 KKEC CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(C)=O 85432025 WHHNGIKQIRHPSY-FQFCXHBISA-O 564.721 6.339 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)COC(=O)CCCCCCCCCC[C@H](O)CCCCCC 111899380 AZHGNMQXHATDEK-GYOJGHLZSA-N 653.130 13.335 30 30 KKEC CCCCCCCCCCCCCCCCC[C@H](CCCCCC/C=C\CCCCCCC/C=N/C[C@@H]1C=CC=CC1)N(C)S(=O)(=O)O 223613054 MFELPKGAQDXRSB-OVLMYYDUSA-N 691.164 13.182 30 30 KKEC Cc1ccc(S(=O)(=O)O[C@H]2CCC=C(CCN(C)C(=O)OC(C)(C)C)[C@@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 2265351729 JNHCWCSQOBAWFG-DQEYMECFSA-N 574.652 5.180 30 30 KKEC CCCc1c(C(=O)O/N=C(\N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cnn1-c1ccc(Cl)cc1 8618095 LATYRCZTECDPAC-UHFFFAOYSA-N 518.845 5.993 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCC[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)cc1 59073149 PVUMTHAOEHZGFO-UHFFFAOYSA-N 533.909 11.032 30 30 KKEC CCOC(=O)OCCN(CCOC(=O)OCC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2C#N)c(Cl)c1 103837960 OZPWXOCUMJVGST-CYYJNZCTSA-N 533.925 5.688 30 30 KKEC CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)c1cc(N)c2ccccc2c1O 150642518 MNTWOZWDLYSWPQ-UHFFFAOYSA-N 707.185 15.093 30 30 KKEC CC(C)CO[C@H]1C[C@@H](c2ccccc2)C(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)=C(c2ccccc2)O1 223754790 GJYSYEHCVSPTGM-RBUKOAKNSA-N 606.959 7.668 30 30 KKEC N#Cc1ccccc1NC(=O)Nc1cc(-c2cccs2)nn1-c1ccc(I)cc1 1047094 GGWJVFWJHOTWTG-UHFFFAOYSA-N 511.348 5.721 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC 32786254 MHUWZNTUIIFHAS-LLWMBOQKSA-N 700.979 11.626 30 30 KKEC in-vitro CCCCCCCCN1/C(=C/C=C/C2=[N+](CCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21 60272683 NNUHVVHELXIARR-UHFFFAOYSA-N 553.899 11.022 30 30 KKEC CCOc1ccc(Nc2ccc(C(/C(=N/[C@@H]3Cc4ccc3cc4C)c3cccc(S(=O)(=O)O)c3)/C(=N/[C@@H]3Cc4ccc3cc4C)c3cccc(S(=O)(=O)O)c3)cc2)cc1 238790888 HVMPKYFKXDEEDJ-YVTORAEUSA-N 826.009 9.596 30 30 KKEC CCCCCCCCCCCCCCCOC(=O)CCS[Sn](CCCC)(CCCC)SCCC(=O)OCCCCCCCCCCCCCCC 195916057 JAGXWYFLJYKUCO-UHFFFAOYSA-L 864.029 15.544 30 30 KKEC CCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCC[C@@H]3C[C@@H](CC(C)=O)C(=O)O3)O2)O1 8221139 KGGVWMAPBXIMEM-ZRTAFWODSA-N 622.928 8.146 30 30 KKEC biogenic,in-vitro CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCCCCCCCCCCCC 85427327 SAEPUUXWQQNLGN-XZRWTQCASA-N 623.016 11.733 30 30 KKEC in-vitro CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C 111906579 BDYMKXOJTJMBDU-QXMHVHEDSA-N 591.062 14.245 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC[C@H](O)COC[C@@H](O)COC[C@@H](O)COC[C@@H](O)COC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCC 263583866 CWXWMDKBSGVBEF-IYQNLTNMSA-N 995.427 8.844 30 30 KKEC CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\OC(O/C(=C1\C(=O)[C@]2(C)CC[C@H]1C2(C)C)C(F)(F)F)O/C(=C1\C(=O)[C@]2(C)CC[C@H]1C2(C)C)C(F)(F)F)C(F)(F)F 604972791 SZQYTPDQGXQBMQ-ZQWRWNKWSA-N 754.727 9.845 30 30 KKEC C=C(C)[C@@H]1CC[C@]2(C(=O)NCCOCCOCCN=[N+]=[N-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 2265352349 PYSQQKYBZNVXTD-KYIMJNNYSA-N 612.900 7.465 30 30 KKEC FC(F)(F)c1cc(NC(=S)SCCSC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1 95730765 CDAYUWNNHWEOIN-UHFFFAOYSA-N 636.574 9.322 30 30 KKEC N/C(Cc1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1)=N\OC(=O)c1ccc(OC(F)(F)F)cc1 95703735 AGIYVCDDVGZAFR-UHFFFAOYSA-N 547.839 5.903 30 30 KKEC CCCCCCCCCCCC(=O)OCCS[Sn](CCCC)(CCCC)SCCOC(=O)CCCCCCCCCCC 195916139 PZOMGZDRNPMNKP-UHFFFAOYSA-L 751.813 12.423 30 30 KKEC CC(C)CO[C@@H]1C[C@@H](c2ccco2)C(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)=C(c2ccccc2)O1 211812318 KBXGERSGQJGWCO-RDJZCZTQSA-N 596.920 7.261 30 30 KKEC CCCCCCCCCCCCCCCCCCOP(=O)(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OCCCCCCCCCCCCCCCCCC 150388222 SAJFQHPVIYPPEY-UHFFFAOYSA-N 805.307 18.237 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](n3cc(OC(C)=O)c(=O)[nH]c3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150663945 MFRYHMJDXCDAMM-HFPGECODSA-N 788.835 6.436 30 30 KKEC CCCCCCCCCCCCCCCC/C=C/[C@H]1CC(=O)N(c2ccc(Cl)c(NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)[C@@H]3/N=N/c3ccc(O)cc3Cl)c2)C1=O 299803481 SRBRVTTYPYLLBG-RPXCXJQLSA-N 891.168 13.891 30 30 KKEC CCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC 248233952 BLGKYYVFGMKTEZ-LXBGAEKJSA-N 702.071 7.611 30 30 KKEC Cc1c(C)c(S(=O)(=O)NN/C=N/CCC[C@@H](C(=O)O)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)c(C)c2c1OC(C)(C)C2 521825354 AXPMRTFXKPJFIB-PMERELPUSA-N 662.809 5.251 30 30 KKEC CCCCCCCCCCCCS[Sn]1(CCCC)OC(=O)CCC[C@@H](SCC)C(=O)O[Sn](CCCC)(SCCCCCCCCCCCC)S1 198034752 WSTLEEBNBWQQCG-KTODTAAXSA-J 990.766 14.898 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)NCCN(C)CCNC(=O)CCCCCCCCCCCCCCCCC 137315022 HWBRENRTVWGHSM-UHFFFAOYSA-N 650.134 11.674 30 30 KKEC CCCCCCCCCCCCCCCC(=O)NC(O)(O)CCCCCCCCCCCCCCC 113549361 PBLKITKTYZYVPA-UHFFFAOYSA-N 511.876 9.704 30 30 KKEC CCCCCCCCc1ccc(O)c(CN([C@@H](c2cc(CCCCCCCC)ccc2O)N2CC2)[C@@H](c2cc(CCCCCCCC)ccc2O)N2CC2)c1 223610084 ZLICLMRFYQQYIL-GTMCEHENSA-N 754.157 12.343 30 30 KKEC FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCc1ccc(Br)cc1 81971532 INTYDOLPAWEEIL-UHFFFAOYSA-N 503.096 7.121 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@]1(CO)COC(CCCCCCCCCCCCCCCCC)=N1 100307268 DWWUGXOZBYVGJN-FAIXQHPJSA-N 636.059 12.212 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](C)CN(CCN(C[C@H](C)O)C[C@@H](C)O)C[C@@H](C)O 256074115 QFKMMTALBTXNHD-SYCXNSRKSA-N 556.873 5.702 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)O[P@@](=O)(O)OCCN 150341223 BLMYNJDXEOSYBR-OKTLSVAYSA-N 718.010 11.053 30 30 KKEC in-vitro O=C([C@](F)(O[C@]1(F)O[C@@](F)(C(F)(F)F)C(F)(F)O[C@]1(F)C(F)(F)F)C(F)(F)F)[C@](F)(O[C@]1(F)O[C@](F)(C(F)(F)F)C(F)(F)O[C@]1(F)C(F)(F)F)C(F)(F)F 256113892 CBUWIAZYOKAVDV-SFFWGOJPSA-N 886.120 8.483 30 30 KKEC COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(NC(C)=O)nc3=O)[C@@H](F)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 504689288 CNFKJHKDSRXNFL-NYKPPYOCSA-N 789.842 7.124 30 30 KKEC C=C1[C@@H](n2cnc3c(OCc4ccccc4)nc(N)nc32)C[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 103667037 BDKXZEDMYSWPKO-HPUNYJORSA-N 533.632 5.659 30 30 KKEC CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)c1ccccc1OC(C)=O 111443405 XYOVJZNSNDHZKJ-UHFFFAOYSA-N 562.744 7.505 30 30 KKEC COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](F)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 575332184 VCCMVPDSLHFCBB-KNOYMAQLSA-N 875.939 9.001 30 30 KKEC COc1ccc(C(=O)O/C(=N\n2nnc(-c3ccccc3)c2-c2ccccc2)c2ccc(OC)cc2)cc1 38823533 VGZYMOPOSDLUMM-OVXWJCGASA-N 504.546 5.696 30 30 KKEC N/C(=N\OC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 95742547 MONHGHMHUQIYHK-UHFFFAOYSA-N 555.313 5.314 30 30 KKEC CCCCCCCCC[C@H](CCCCCCCC(=O)OCCCCCCCC(C)C)OS(=O)(=O)O 100300797 XHMCVCGDPBBYAX-HHHXNRCGSA-N 520.817 8.586 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(SCCC#N)nc(NC(=O)C(F)(F)F)nc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150345924 LSRFZLDCSJOHHT-UMFTULFTSA-N 934.979 9.307 30 30 KKEC CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCCC(=O)ON4C(=O)CCC4=O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCCC(=O)O)c2ccccc21 207037087 SJANSBSDWGOEBD-UHFFFAOYSA-O 781.414 9.717 30 30 KKEC CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@H](CO[C@H]1O[C@H](CNC(C)=O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC 575232139 LIXVHWQNKBIZBR-QLYHTWRASA-N 869.323 9.623 30 30 KKEC CCCCCCCC/C=C/CCCCCCCC(=O)NC[C@@H](N[C@@H](CNC(=O)CCCCCCC/C=C/CCCCCCCC)N1CC1)N1CC1 198017334 CMMFKCMSTKWWID-WXOHTJMKSA-N 714.181 10.167 30 30 KKEC CCCCCCCCCCCCNC(=O)C(=O)c1ccccc1NC(=O)C(=O)Nc1ccccc1C(=O)C(=O)NCCCCCCCCCCCC 95660874 VCDDPHZKAFNHRE-UHFFFAOYSA-N 718.980 8.703 30 30 KKEC N/C(=N\OC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 95742554 HIFWLEMRIQRFFX-UHFFFAOYSA-N 544.761 6.059 30 30 KKEC CCCCCCCCCCCCO[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)OCCCCCCCCCCCC 196002434 UCDQSBXEFJFIGA-UHFFFAOYSA-N 852.547 14.963 30 30 KKEC CCCCCCCCCC[C@@H](CCCCCCCC)COC(=O)CCCCCCCCCC[C@@H](O)CCCCCC 200079314 GGFRVKGOEQKYKH-AARKOHAPSA-N 581.023 12.660 30 30 KKEC O=[N+]([O-])c1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1 95704643 UOTZMJCKOUXXKZ-UHFFFAOYSA-N 580.281 8.650 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COB(O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCC 198029687 BAFMIYLDXKJNPX-ZAQUEYBZSA-N 742.929 10.328 30 30 KKEC CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](CO)NC(=O)[C@H](O)CCCCCCCCCCCCCCCC 97977953 ZNZKGWLGVHSOIV-NENBSHMMSA-N 581.967 9.314 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OCCCCOC(=O)CCCCCCCCCCCCCCCCC 100307328 SCSIKTWVGSGLCV-UHFFFAOYSA-N 623.060 13.376 30 30 KKEC CCCCCCCCCCCCCCCC(=O)Nc1ccc(C2=NN(c3cccc(S(=O)(=O)O)c3)C(=O)[C@H]2CCC#N)cc1 103821544 ADSVMOOPQPIGEI-HKBQPEDESA-N 622.832 8.024 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](n3c(=O)[nH]c4c(=O)[nH]c(NC(=O)C(C)C)nc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150663932 YLGHZAYWNYAERE-MXWPLEIRSA-N 855.930 6.982 30 30 KKEC CCCCCCCCCCCCCCCCCCNc1ccc(C(=O)[C@H](Oc2ccccc2)C(=O)Nc2ccccc2Cl)cc1 263583890 DEQRLTIYYOTDKR-LHEWISCISA-N 633.317 11.282 30 30 KKEC CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85427323 ATHVAWFAEPLPPQ-QPOMNCEOSA-O 789.153 12.580 30 30 KKEC O=C1O[C@@H](C/C(=N/N=C(/C[C@H]2OC(=O)c3ccccc32)c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)c2ccccc21 8648175 UNXIQXFQZXIADY-TZSNOCOOSA-N 590.548 6.300 30 30 KKEC CC(/C=N/OC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C)=N\Nc1c(Cl)cc(Cl)cc1Cl 95748006 GKJGVOFITSPZHB-NBWJZYFFSA-N 534.614 7.548 30 30 KKEC CCCCCCCCCCCCCCCC(=O)OCCNCCOC(=O)CCCCCCCCCCCCCCC 100057553 KJEGNOWTEOOCKC-UHFFFAOYSA-N 581.967 10.625 30 30 KKEC CCCCCCCC/C=C/CCCCCCCC(=O)O[C@]1(CCCC[C@@]2(OC(=O)CCCCCCC/C=C/CCCCCCCC)C3=N[C@@]2(CO)CO3)C2=N[C@@]1(CO)CO2 238790245 GYBGRMDDKBRFQS-FAAUNUAPSA-N 841.228 11.533 30 30 KKEC C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn([C@@H](C)c7ccccc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 1911936323 JMXBHSQNTXTMLG-UWJDILLBSA-N 583.861 8.643 30 30 KKEC O=S(=O)(O)c1ccc(OC(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)cc1 150349641 PQUGBEJJPGIGIH-UHFFFAOYSA-N 642.230 6.914 30 30 KKEC CCCCCCCCCc1ccc(OC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@H]3CC[C@@]3(C)[C@@H]4CC[C@@H]3[C@H](C)CCCC(C)C)C2)cc1 59531562 UUWUIHHEUZZYGW-IKIZSLKCSA-N 633.014 12.905 30 30 KKEC CCCCCCCCCCCCCC(=O)OCC(CC)(CO)COC(=O)CCCCCCCCCCCCC 111887541 AURQCRBEJUZCLB-UHFFFAOYSA-N 554.897 9.864 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC[C@H](O)COC[C@@H](O)COC[C@@H](O)COC[C@@H](O)COC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCC 263583868 CWXWMDKBSGVBEF-UDJMHCJXSA-N 995.427 8.844 30 30 KKEC CC1=C[C@]2(C)/C=C(\C)CC/C=C(\C)[C@@H]3C(C)=C[C@H]4[C@H]([C@@H](C)CC[C@H]4O)[C@@]3(C)C(=O)C3=C(O)[C@@]2(C[C@H]1C)OC3=O 257428951 GSWPHUYQJATONQ-IGMUKVGHSA-N 534.737 6.948 30 30 KKEC 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 504659095 JPYYWXPAHJBKJX-KRXIIPTLSA-N 522.638 5.239 30 30 KKEC CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCCCCCCCCCCCCC 60259039 BGNWQYFHLCCUTB-MSUUIHNZSA-N 520.927 12.439 30 30 KKEC CCCCCCCCc1ccc(N(c2ccc(CCCCCCCC)cc2)[C@]2(c3ccc(N(C)C)cc3)OC(=O)c3ccccc32)cc1 100299595 VHAKYQXQOXNMCV-USYZEHPZSA-N 644.944 11.768 30 30 KKEC COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](OC)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150349380 AZCGOTUYEPXHMJ-KZRAGQOJSA-N 887.975 8.678 30 30 KKEC Cc1ccc(C=Cc2cc(C=Cc3ccc(C)cc3)c(C#N)c(SCc3ccc(C(C)(C)C)cc3)n2)cc1 2265276290 NNTMQEJLONXGHH-UHFFFAOYSA-N 514.738 9.501 30 30 KKEC CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC 150387352 YGASTKRBAMYASF-ANOOJLFQSA-N 817.422 18.612 30 30 KKEC CCCCCCCCCCCCOC(=O)CCS(=O)CCC(=O)OCCCCCCCCCCCC 100311188 XQQARSOXXGMYHZ-UHFFFAOYSA-N 530.856 8.444 30 30 KKEC CCCCCCCCCCCCCCCCN(C)S(=O)(=O)c1cc(OC)c(NC(=O)CC(=O)c2ccc(OC)cc2)cc1OC 103832989 JWXDECGPVODUNI-UHFFFAOYSA-N 646.891 8.026 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)n(C)c(/N=C/N(C)C)nc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150663957 OOBQUSBPPMAQQI-MEFKARAVSA-N 838.947 7.326 30 30 KKEC CCCCCCCCCCCCCCCC(=O)OC[C@@H](C)OC(=O)CCCCCCCCCCCCCCC 100306033 UWTZRBLIYNMYTC-MGBGTMOVSA-N 552.925 11.424 30 30 KKEC FC(F)(F)C(F)(C(F)(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)C(F)(F)C(F)(F)I 150383517 UHFPYSDLCDSLDC-UHFFFAOYSA-N 795.993 9.565 30 30 KKEC CCCCCCCCCCCC(=O)OCCS[Sn](C)(C)SCCOC(=O)CCCCCCCCCCC 195915703 OYEBHCPLESCPFZ-UHFFFAOYSA-L 667.651 10.083 30 30 KKEC CCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCCCC 100311182 HIKZOIYUQFYFBB-UHFFFAOYSA-N 538.898 11.035 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@H](CO)[C@@H](O)[C@H](O)CCCCCCCCCCCCCC 257623327 XNLFLZXNXQVPII-QNXSJEMLSA-N 712.198 11.630 30 30 KKEC endogenous,in-man COc1ccc(C(OC[C@H]2O[C@@H](n3cc(Br)c(NC(=O)c4ccccc4)nc3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150377768 MEFJNSFIFSEDNU-RYHMCHCNSA-N 912.819 9.233 30 30 KKEC CCCCCCCCCCCC(=O)NC[C@H](N[C@@H](CNC(=O)CCCCCCCCCCC)N1CC1)N1CC1 142228858 VEEJBJMULADAKI-LOYHVIPDSA-N 549.889 5.934 30 30 KKEC CCCCCCCCCCCCCCOC(=O)c1ccc2c(c1)[C@](c1ccc(N(CC)CC)cc1OCC)(c1c(C)n(CC)c3ccccc13)OC2=O 150648186 GURBNRZOMYIYBU-YACUFSJGSA-N 723.011 11.535 30 30 KKEC CCOc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(O)c1C=NOCc1ccc(C(F)(F)F)cc1 255990579 NQMUQNASRAQNGZ-UHFFFAOYSA-N 508.806 5.613 30 30 KKEC CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/NC(=S)Nc5ccc(F)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C 118912645 CULLTSOLLUCJLH-JGSURFCASA-N 551.860 9.510 30 30 KKEC CN1/C(=C/C=N/c2ccc(N3Nc4ccc(/N=C/C=C5/N(C)c6ccccc6C5(C)C)cc4N3)cc2)C(C)(C)c2ccccc21 223693720 WQWSABQHEYMFGP-BUUXSTPWSA-N 593.779 8.888 30 30 KKEC CCCCCCCCCCCCCCCCCC(=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 253533998 XHRPOTDGOASDJS-HLXZIRHJSA-N 653.133 14.201 30 30 KKEC CCCOc1c2cccc1C(CS)c1cccc(c1OCCC)C(CS)c1cccc(c1OCCC)C(CS)c1cccc(c1OCCC)C2CS 604936618 LDYAWJKFSRUXSQ-UHFFFAOYSA-N 777.196 11.402 30 30 KKEC CCCCCCCCCc1cc(C)cc(CSCCOCCSCc2cc(C)cc(CCCCCCCCC)c2O)c1O 111392264 ZHEOXZXROVDONK-UHFFFAOYSA-N 631.045 11.484 30 30 KKEC O=S(=O)(O)c1ccccc1CNS(=O)(=O)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 150551456 IOKDOGCZVWDSDA-UHFFFAOYSA-N 669.331 5.320 30 30 KKEC CCCCCCCCCCCCCCCCCCOCCOC(=O)CCCCCCCCCCCCCCCCC 100126243 UOFPATPZQUWEAM-UHFFFAOYSA-N 581.023 13.069 30 30 KKEC O=S(=O)(O)c1ccc(N=C2C=CC(=C(c3ccccc3)c3ccc(Nc4ccccc4)cc3)C=C2)cc1 223627296 KZRGBSRMCTZKKX-UHFFFAOYSA-N 504.611 7.378 30 30 KKEC CCCCCCCCCc1ccc(OC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@H]43)C2)cc1 263584484 UUWUIHHEUZZYGW-CKYNXDJKSA-N 633.014 12.905 30 30 KKEC COc1ccc(C(OC[C@@H]2O[C@@H](n3cnc4c(=O)nc(NC(=O)C(C)C)[nH]c43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150384907 FDRMKYVTIFSDPR-WFCMKYLKSA-N 839.931 7.689 30 30 KKEC 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 253533030 IIQBCCXHYIEQTC-USAPXKEJSA-N 564.599 7.197 30 30 KKEC Cc1ccc(S(=O)(=O)N(CC#N)[C@H]2[C@@H]3OC(C)(C)O[C@@H]3[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2C#C[Si](C)(C)C)cc1 2265351492 CMAISNQGRACNOC-ZRBWWFCKSA-N 700.886 5.360 30 30 KKEC CCCCCCCOC(=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 118916582 VVEXXPUMMZEWSU-AZNRHKSASA-N 528.862 10.520 30 30 KKEC CCCCCCCC(=O)O[C@H](CCCCCCCCCCCCCCCCCCC(=O)O)C(OC(=O)CCCCCCC)(OC(=O)CCCCCCC)C(=O)OC[C@H](O)CO 223615044 SZTFDHYGKRHNFK-OCQXTOTRSA-N 871.247 11.765 30 30 KKEC C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](Oc1nc(-c2ccccc2)nc(O[C@@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@H]3CCN2C[C@@H]3C=C)c1-c1ccccc1)c1ccnc2ccc(OC)cc12 575629461 KLZPTMFWYYUEKH-FKEPOSOMSA-N 877.102 10.957 30 30 KKEC Cn1nc(-c2ccccc2)c(C=NOCc2cccc(Cl)c2Cl)c1Sc1ccc(Cl)cc1 725274101 FWCLZLCSFXMHDI-UHFFFAOYSA-N 502.854 7.749 30 30 KKEC O=C(O/N=C(/Nc1ccc(OC(F)(F)F)cc1)c1c(Cl)cccc1Cl)c1ccc(Cl)cc1 12369975 HJLPAYKAPHCUES-UHFFFAOYSA-N 503.691 7.176 30 30 KKEC O=C(Nc1nnn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1)Nc1nnn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1 95742677 QCWIYZJVRYXLNW-UHFFFAOYSA-N 770.538 9.901 30 30 KKEC CCCCCCCCCc1ccc(OC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@@H]4CC[C@@H]3[C@H](C)CCCC(C)C)C2)cc1 59531565 UUWUIHHEUZZYGW-KTMSGCEQSA-N 633.014 12.905 30 30 KKEC COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(NC(C)=O)nc3=O)[C@@H](F)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 504689289 CNFKJHKDSRXNFL-UBRPJFEDSA-N 789.842 7.124 30 30 KKEC N#Cc1c(OCC(F)(F)F)ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1OCC(F)(F)F 2144434 UMNIJNZIDVGENH-UHFFFAOYSA-N 522.345 5.260 30 30 KKEC CCCCCCCCCCC[C@@H](O)CNCCOCCOCCN(C[C@H](O)CCCCCCCCCCC)C[C@H](O)CCCCCCCCCCC 150338933 SFPCEMORTGPRFG-HRGNWNEMSA-N 743.256 10.757 30 30 KKEC C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](OC)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC 575229455 IMAXYWYQSRHDMG-JVKZRJTASA-N 818.058 5.293 30 30 KKEC CCCCCCCCCCCCCCCC=CC(=O)N(O)CCCC[C@H](NC(=O)[C@@H]1COC(=C2C(=O)C=CC=C2C)N1)C(=O)O[C@H](CC)[C@@H](C)C(=O)N[C@H]1CCCCN(O)C1=O 2265369532 AJNSBBWGTPIBLK-ZPXAPOFJSA-N 870.142 7.026 30 30 KKEC Cc1ccc(S(=O)(=O)/N=C(\O)Nc2ccc(Oc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)cc1 3078752 PDIIZWSCINOOFK-UHFFFAOYSA-N 518.435 6.540 30 30 KKEC C[C@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccc(Cl)cc4)n3-c3ccccc3)c2C#N)C1 8636900 HQZWKLZLITUOSH-INIZCTEOSA-N 520.083 6.376 30 30 KKEC CCCCCCCC[C@H](O)[C@H](CCCCCCCCCCCCCCCc1cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c1)OC(C)=O 85557572 DAUUXQVVIRUBGV-LQJZCPKCSA-N 694.950 8.097 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)NCCN1CCN=C1CCCCCCCCCCCCCCCCC 100048659 GPCJRELNZBJORK-UHFFFAOYSA-N 618.092 12.340 30 30 KKEC CCCCCCCCCCCC[Sn](OC(=O)CCCCCCCCCCC)(OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC 196005388 COBQHCOQMZLUPS-UHFFFAOYSA-K 885.985 16.239 30 30 KKEC O=C1C[C@H]2c3ccccc3CCN2C(=O)C1=CNc1cccc(Oc2ncc(C(F)(F)F)cc2Cl)c1 2265279300 MPHAROUPOPYWJJ-QFIPXVFZSA-N 513.903 5.941 30 30 KKEC CCNc1nc2c(ncn2[C@H]2C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)c(=O)[nH]1 97974280 DYYFUQAJFTZKDA-VTMKYEHMSA-N 797.894 7.526 30 30 KKEC CCCCCCCCCC[C@@H](CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC(C)C 111911613 QNJOVLAFLJQFBF-DIPNUNPCSA-N 565.024 13.545 30 30 KKEC CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)[C@@H](O[P@@](=O)(O)OCC[N+](C)(C)C)[C@@H](O)CO 205483836 LZFSTOPIZVUBCU-XRVCIILXSA-O 568.712 5.595 30 30 KKEC CCN(CCC#N)c1ccc(/N=N/c2ccc(/N=N/c3cccc(S(=O)(=O)O)c3)c3ccccc23)c(C)c1 100123284 UFXBCNONMFYXGQ-RRPBDJRISA-N 526.622 7.966 30 30 KKEC CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOC(C)=O)cc1 100301343 WSRIFSCIMSMXJL-UHFFFAOYSA-N 658.870 5.054 30 30 KKEC CC(C)(C)C1=CC(=C2C(=C3C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)C2=C2C(Cl)=C(Cl)C(Cl)=C2Cl)C=C(C(C)(C)C)C1=O 150361761 FCTBSPVIRNBFRV-UHFFFAOYSA-N 646.526 11.337 30 30 KKEC CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=N\O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 44052733 YMZNNSBJOHBZBG-GNMLJUMOSA-N 575.834 8.333 30 30 KKEC CCOC(=O)[C@@](O)(c1ccc(NC(NC(=O)c2ccccc2OCC)(C(F)(F)F)C(F)(F)F)cc1)C(F)(F)F 95725700 ZMAOHOCJQOGULA-IBGZPJMESA-N 576.412 5.061 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC 223667323 SNPQGCDJHZAVOB-DWGKQNBISA-N 814.287 10.732 30 30 KKEC CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(OC[C@H]1O[C@@H](n2cc(N)cnc2=O)[C@H](O)[C@@H]1O)OP(=O)(O)O)OC(=O)CCCCCCCCCCCCC 238791479 PDNBRIZIROHWQP-UBEJRDPTSA-N 897.978 7.553 30 30 KKEC CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3ccc(O)c(O)c3)=C(O)[C@]1(CC=C(C)C)C2=O 238738164 UPSZSDCJPYYIEO-GHCWVHGPSA-N 602.812 9.059 30 30 KKEC CC1=C[C@]2(C)/C=C(\C)CC/C=C(\C)[C@@H]3C(C)=C[C@H]4[C@H]([C@@H](C)CC[C@H]4O)[C@]3(C)C(=O)C3=C(O)[C@@]2(C[C@H]1C)OC3=O 257428949 GSWPHUYQJATONQ-CGZDQTKLSA-N 534.737 6.948 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CCCCCCCCCCCCCCC 299754798 SNPQGCDJHZAVOB-YIHDDVISSA-N 814.287 10.732 30 30 KKEC CCCCCCCCCCCCOC(=O)CS[Sn](CCCC)(CCCC)SCC(=O)OCCCCCCCCCCCC 195914179 QWXSPIOOSOTTAU-UHFFFAOYSA-L 751.813 12.423 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](n3cc4cc(C)oc4nc3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150663947 BRLMSFJPMCNPMI-CWXYRQPOSA-N 768.848 8.273 30 30 KKEC CCCCCCCCCCCCCC(=O)OC[C@H](COCc1ccccc1)OC(=O)CCCCCCCCCCCCC 197133433 GQBACRQZVVYYCW-BHVANESWSA-N 602.941 11.060 30 30 KKEC CC(/C=N/OCC#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)=N\Nc1c(Cl)cc(Cl)cc1Cl 8626625 QIKOARXMRHTQRZ-PQDIMCTJSA-N 530.683 7.526 30 30 KKEC CC1(C)[C@@H](OC(=O)[C@H]2CCCC[C@H]2C(=O)O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 8214526 IPIHZIYZLLMCRF-APMXPKBPSA-N 624.859 7.855 30 30 KKEC in-man CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC[C@H](CC)CCCC 59473982 OTRUEIQBIGHSMI-ZWXJPIIXSA-N 526.887 9.945 30 30 KKEC C=CCN(Cc1ccccc1)c1cc(NC(C)=O)c(/N=N/c2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC 111481169 YSZZWYQJLRICAX-ZQHSETAFSA-N 583.399 6.841 30 30 KKEC FC(F)(F)c1cc(-c2noc(-c3cnn(-c4ccc(Cl)cc4)c3C(F)(F)F)n2)cc(C(F)(F)F)c1 95742553 OUPXKJKWFFUOEE-UHFFFAOYSA-N 526.746 7.299 30 30 KKEC CCCCCCCCCCCCCCCCC[C@H](O)[C@H](CCCCCCCCCCCCCCCC)C(=O)OC 103822908 AZBYGKBIIOPZCG-ZPGRZCPFSA-N 566.996 12.269 30 30 KKEC CCCCCCCCCCCC[C@H](Oc1ccc(NS(=O)(=O)CCCC)cc1)C(=O)Nc1cc(O)c(NC(=O)c2ccccc2)cc1Cl 150345306 NEKBHBOLMRWRBT-DHUJRADRSA-N 700.342 9.537 30 30 KKEC CCCCCCCCCCCCOC(=O)CCC[C@]1(c2ccccc2)[C@]23C4=CC=C5c6ccc7c8ccc9c%10ccc%11c%12ccc4c4c2c2c%13c(c6c7c6c8c9c7c%10c%11c(c4%12)c2c7c%136)[C@]513 150650585 IEEVKWMGDASVBU-LDWDGBIMSA-N 835.059 16.757 30 30 KKEC C=C1[C@@H](O)[C@@H]2O[C@@]3(CC[C@H](/C=C/[C@@H](C)[C@H]4CC(C)=C[C@@]5(O[C@@H](C[C@@](C)(O)C(=O)OCc6c7ccccc7cc7ccccc67)CC[C@H]5O)O4)O3)CC[C@H]2O[C@H]1[C@@H](O)C[C@H](C)[C@H]1O[C@@]2(CCCCO2)CC[C@H]1C 299803248 CYUMRMFBSVYOTM-RMDOLECUSA-N 995.260 9.179 30 30 KKEC CCCCCCCC/C=C\CCCCCCCCCCCCCC(=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 299803429 PUKCXSHDVCMMAN-PTWZKPALSA-N 735.279 16.318 30 30 KKEC C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](Oc1nc(-c2ccccc2)nc(O[C@@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@H]3CCN2C[C@H]3C=C)c1-c1ccccc1)c1ccnc2ccc(OC)cc12 575629464 KLZPTMFWYYUEKH-XANUJRHZSA-N 877.102 10.957 30 30 KKEC CCCCCCCC[C@H](O)[C@@H](O)CCCCCCCCCCCCCCCc1cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c1 85545593 GPSLWQJTXBWLTK-CONSDPRKSA-N 652.913 7.526 30 30 KKEC CCn1c2ccc(C(=O)c3ccc(OC[C@H]4CCCO4)cc3C)cc2c2cc(/C(C)=N/OC(C)=O)ccc21 98214395 KBDSIMFAWGSPRX-DPGRRRKKSA-N 512.606 6.199 30 30 KKEC CCCCCCCC/C=C\CCCCCCCCCCCCOC(=O)CCCCCCCCCCC/C=C\CCCCCCCC 111424174 BZUVPTAFNJMPEZ-CLFAGFIQSA-N 645.154 15.725 30 30 KKEC CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@]12OC(=O)CCC2=O 223479364 SWBIIBGMRYWVGA-ZQEJDKCDSA-N 552.752 6.697 30 30 KKEC CCCCCCCCCCCCCCCCCCOc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1 100045976 CJGKLHFROZQZHH-UHFFFAOYSA-N 547.805 10.710 30 30 KKEC CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC)OC(=O)CCCCCCC 100308284 VKKGBDRVEPPFDR-LHEWISCISA-N 667.069 12.528 30 30 KKEC COc1ccc(C(OC[C@@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150384903 UNOTXUFIWPRZJX-NGDGMSABSA-N 744.826 6.820 30 30 KKEC CCCCCCCCCCCCCCCCN1/C(=C\C=C\c2sc3ccccc3[n+]2CCCCCCCCCCCCCCCC)Sc2ccccc21 150362176 OHJZTRLRBYSSSH-UHFFFAOYSA-N 758.303 16.618 30 30 KKEC Fc1c(F)c(F)c(C2=C3C=CC(=N3)C(c3c(F)c(F)c(F)c(F)c3F)=C3C=CC(=N3)c3ccc([nH]3)C(c3c(F)c(F)c(F)c(F)c3F)=C3C=CC2=N3)c(F)c1F 150363361 AVYBSXBGTRSCST-UHFFFAOYSA-N 794.477 10.077 30 30 KKEC O=C(Nc1cc(Cl)c(NC(=O)C2=Cc3ccccc3/C(=N\Nc3cc(C(F)(F)F)ccc3Cl)C2=O)cc1Cl)C1=Cc2ccccc2/C(=N\Nc2cc(C(F)(F)F)ccc2Cl)C1=O 199849805 FXXSGZBPAJRJHH-MZFXFGFDSA-N 930.476 11.180 30 30 KKEC COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@H](F)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 220910902 CKKJPMGSTGVCJJ-LKXOMFQSSA-N 851.913 8.418 30 30 KKEC C[C@H]([C@H](O)c1ccc(F)cc1)C(OC(=O)Nc1ccc(Cl)c(Cl)c1)(C(F)(F)F)C(F)(F)F 31283447 DYNXBYHYGGWRKH-PSLIRLAXSA-N 508.217 6.914 30 30 KKEC CCCCCCCCCC[C@H](CCCCCCCC)COC(=O)CCCCCCCCCC[C@@H](O)CCCCCC 200079340 GGFRVKGOEQKYKH-BCRBLDSWSA-N 581.023 12.660 30 30 KKEC CCCCCCCCCCCCCCCCN1/C(=C/C=C/C2=[N+](CCCCCCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21 150342102 OIMFPKVKCCMEQD-UHFFFAOYSA-N 778.331 17.263 30 30 KKEC CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC)[C@H]1OC[C@H](OC(=O)CCCCCCCCCCC)[C@H]1OC(=O)CCCCCCCCCCC 198021477 YWSDIOKOZYVZFR-OHTOXZDKSA-N 893.385 15.347 30 30 KKEC CCCCCCCC1(CC[C@H]2[C@@H](OC(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]3OC(=O)C[C@H]32)OCCO1 100296982 XTDQUGHBBZIKTE-VVZGZWEYSA-N 520.666 6.714 30 30 KKEC Cc1ccc(S(=O)(=O)OC[C@@H](COc2ccc3nc(-c4ccc(N(C)C)cc4)ccc3c2)O[C@H]2CCCCO2)cc1 199567950 BOSARGWAKNCXOI-NSJVFKKDSA-N 576.715 5.972 30 30 KKEC N/C(=N\OC(=O)Nc1ccc(Cl)cc1)c1ccc(-c2csc(-c3cnccc3C(F)(F)F)n2)cc1 95703737 ROKNWWDMEAXTHY-UHFFFAOYSA-N 517.920 6.413 30 30 KKEC CCCCCCCCCCCCCCCC[C@@H](CCCCCCCCCCCCCC)COC(=O)CCCCCCC 111899878 AYXOLCSDTLRHLJ-LDLOPFEMSA-N 593.078 14.469 30 30 KKEC CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCC(C)C 111905968 IHRNYXRSNHEHHJ-VAWYXSNFSA-N 577.035 13.855 30 30 KKEC O=C(C1=Cc2ccccc2[C@H]2NN3C(c4cccc(C(F)(F)F)c4)=Cc4ccccc4[C@@H]3NN12)c1cccc(C(F)(F)F)c1 215692574 USUULTHGZLQPGX-JSOSNVBQSA-N 604.554 7.798 30 30 KKEC CS/C(=N\S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1)N1C[C@H](C)C[C@@H](C)C1 95747918 AYEIBLQKUIMIHL-ZZUHIMKBSA-N 542.674 6.005 30 30 KKEC C/C(=N\CCCNC1CCCCC1)[C@H](/N=N/c1ccc(-c2ccc(/N=N/[C@H](C(=O)Nc3ccccc3)/C(C)=N/CCCNC3CCCCC3)c(Cl)c2)cc1Cl)C(=O)Nc1ccccc1 198031248 NEJSIFAPFQIQIP-JPCUJSRUSA-N 906.020 12.389 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OCC1(CC)COC2(C[C@](C)(CC)N(OC(C)=O)[C@](C)(CC)[C@H]2C)OC1 256071974 GGZAHARVCVECSS-PWXLIQSASA-N 637.987 10.088 30 30 KKEC CCCCCCCCCCCCCCc1cc(O)c(O)cc1CCCCCCCCCCCCCC 111897695 OMODHVXQNAUNEM-UHFFFAOYSA-N 502.868 11.585 30 30 KKEC FC(F)(F)C(F)(F)[C@]1(C(F)(F)F)[C@](F)(C(F)(F)F)O[C@](F)(C(F)(F)F)[C@]1(F)C(F)(F)F 255999703 ROKBKBIVJKPRAG-SLXVIGAOSA-N 516.069 6.490 30 30 KKEC O=S(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 627276214 GXFUFNFXMIBWSZ-UHFFFAOYSA-N 910.246 10.023 30 30 KKEC CC(C)CN(/C=N/c1nc(OC(=O)N(c2ccccc2)c2ccccc2)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1)CC(C)C 101151027 RTDKFCCOMMZORW-ICQJTYEQSA-N 601.708 5.078 30 30 KKEC CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C(=O)OC(C)(C)C)cc1)C[C@@H]2c1ccc(C#N)cc1 139689896 NCNGNRVYRCTLQV-MXBOTTGLSA-N 591.495 6.262 30 30 KKEC CCCCCCCCCCc1c(OC)cc(CCCCC)cc1OC(=O)CCCCCCCCCCCCCCCCc1ccc(OC)cc1 223618161 VZBYDPVACMKTIF-UHFFFAOYSA-N 693.110 14.119 30 30 KKEC C1=Cc2nc1c(-c1ccc(B3OCCCO3)cc1)c1nc(c(-c3ccc(B4OCCCO4)cc3)c3ccc([nH]3)c(-c3ccc(B4OCCCO4)cc3)c3ccc([nH]3)c2-c2ccc(B3OCCCO3)cc2)C=C1 2265385786 UNWHXIMJYLXWLS-UHFFFAOYSA-N 950.284 7.852 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](n3cc(F)c(Oc4c(C)cc(C)cc4C)nc3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 150346128 RPGGZGPCSCRCIG-IHHNYUCOSA-N 866.968 10.075 30 30 KKEC CCCCCCOc1ccc(CCC(=O)O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@@H]5[C@H]4CC[C@]23C)cc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c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1 95742672 LUHYHKZYDULBDL-UHFFFAOYSA-N 593.795 8.935 30 30 KKEC O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)F 108956132 BLEHPPKIGGUMEF-UHFFFAOYSA-N 574.149 6.882 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCC)CCCCCCCCCCC(=O)OC[C@@H](CCCCCCCC)CCCCCCCCCC 150345562 XMFXBMLFOSSELI-ZOAUSRBZSA-N 847.492 19.472 30 30 KKEC N#Cc1c(Sc2ncc(C(F)(F)F)cc2Cl)nsc1CC=NOCc1ccccc1Br 254380662 IKHDXSOWIPSNOT-UHFFFAOYSA-N 547.809 6.741 30 30 KKEC C=CCN(CC=C)c1cc(NC(C)=O)c(/N=N/c2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC 95803361 WXDXQSMFRITTEJ-OCOZRVBESA-N 533.339 5.826 30 30 KKEC in-vitro CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC[C@H](CC)CCCC 59473981 OTRUEIQBIGHSMI-ROJLCIKYSA-N 526.887 9.945 30 30 KKEC O=S(=O)(O)c1ccc(O/C(=C(/C(F)(F)F)C(C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)F)cc1 150383475 WOHXQLVTVQETQY-BQYQJAHWSA-N 654.241 7.635 30 30 KKEC CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(Oc1ccccc1)Oc1ccccc1)OC(=O)CCCCCCCCCCCCCCC 150607942 XDTOUWPJZGEUQR-WBVITSLISA-N 801.099 14.687 30 30 KKEC CCOC(=O)CCCCCO[P@](=O)(OCCC#N)OC1CCC(c2ccccc2)(c2ccccc2)CC1 953018917 GVQOELYSOIYIGR-DIPNUNPCSA-N 527.598 7.110 30 30 KKEC CCCCCCCN1C(=O)/C(=C\C=C2\Sc3ccc4ccccc4c3N2CC)N(c2ccccc2)C1=S 100062553 GYTYGDPOBZAIAI-VRNZAQLISA-N 527.759 8.101 30 30 KKEC CCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCCC)c(C(=O)OCCCCCCCCCC)c1 104922967 SMYKBXMWXCZOLU-UHFFFAOYSA-N 630.951 11.579 30 30 KKEC CCCCCCCCCCCCCCCC(=O)OCCS[Sn](C)(C)SCCOC(=O)CCCCCCCCCCCCCCC 195915724 NBSFHVIPHKQBSK-UHFFFAOYSA-L 779.867 13.204 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](n3cc(I)c(/N=C/N(CC(C)C)CC(C)C)nc3=O)[C@H](OC)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 223724969 MWJMVSXFICIYDZ-XRIPIGQNSA-N 824.757 6.421 30 30 KKEC CC(C)(C)c1cc(-c2nnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)n(Cc2ccc(F)cc2)n1 12370081 MKCFZTZFSKIUAE-UHFFFAOYSA-N 512.429 7.123 30 30 KKEC CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)OC(=O)n1ccnc1 263584254 NVMAROTYPSRGIA-LODJBINNSA-N 767.917 5.426 30 30 KKEC N/C(Cc1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1)=N\OC(=O)Nc1ccc(SC(F)(F)F)cc1 95703734 JACBNYSBSYCBQY-UHFFFAOYSA-N 578.922 7.008 30 30 KKEC C[C@@H]([C@H](O)c1ccc(F)cc1)C(OC(=O)Nc1ccc(Cl)c(Cl)c1)(C(F)(F)F)C(F)(F)F 31283444 DYNXBYHYGGWRKH-VFZGTOFNSA-N 508.217 6.914 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(C)=O)nc43)[C@H](OC)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 97973669 FBABQKPBRXEHBT-USUFPPIWSA-N 841.903 6.677 30 30 KKEC CCCCCCCCCCCC/C=C/CC[C@H](CCCCCCCCCCCCCCCCCCCCC)[C@H](O)C(=O)NCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O 2265384800 DAMLYUHJAAMPKB-VQNJYESQSA-N 960.385 8.147 30 30 KKEC C=C1[C@@H]([C@@H](O)C[C@H](C)[C@H]2O[C@@]3(CCCCO3)CC[C@H]2C)O[C@@H]2CC[C@@]3(CC[C@H](/C=C/[C@@H](C)[C@@H]4CC(C)=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)OC)CC[C@H]5O)O4)O3)O[C@H]2[C@@H]1O 85601589 BVEXVMARIREFTJ-TXMWGMRISA-N 819.042 5.302 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)NCCNCCNC(=O)CCCCCCC/C=C\CCCCCCCC 100050014 GPLIMPUKYAQOSM-CLFAGFIQSA-N 632.075 10.883 30 30 KKEC Cc1ccc(S(=O)(=O)NC(=O)N(C=NOCc2c(Cl)cccc2Cl)OCc2c(Cl)cccc2Cl)cc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c1ccc(C(=O)O/N=C(\C)c2ccc(OC)c(CSc3ccccn3)c2)cc1 8629696 NYXXIOSFOWNQPD-MWAVMZGNSA-N 555.722 5.774 30 30 KKEC CCCCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(CCC[N+](C)(C)Cc2ccccc2)C1=O 111901206 UPWWRVPSUASVEE-JGCGQSQUSA-N 527.858 8.680 30 30 KKEC CCCCCCCCCCCCCCOC(=O)[C@H](O)[C@@H](O)C(=O)OCCCCCCCCCCCCCC 111912067 QLVARBCGUNCRTA-LOYHVIPDSA-N 542.842 8.197 30 30 KKEC CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](OC)[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@@H]1O 223777010 YJYLJTYKHUPVKZ-WKYIUYBPSA-N 671.013 9.497 30 30 KKEC CCCCCCn1c(O)c(/N=N/c2ccc(C(=O)N(C[C@H](CC)CCCC)C[C@H](CC)CCCC)cc2)c(C)c(C#N)c1=O 238790276 HUCHNQLVTSFNRG-LZJPRLJMSA-N 605.868 9.605 30 30 KKEC CSc1sc(-c2ccnc(SCCS(=O)(=O)c3ccc(C(F)(F)F)cn3)n2)c(-c2ccccc2)c1C#N 6058991 SQZXODYCPNRYON-UHFFFAOYSA-N 578.688 6.445 30 30 KKEC COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](OC)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 97974518 PVFNTYBGWVZMCX-HLHZJIEZSA-N 784.851 6.719 30 30 KKEC CCCCCCCCCCCCCC[C@@H](CCCCCCCCCCCC)COC(=O)CCCCCCC 111905503 PYPZOHGTMJFJCP-PGUFJCEWSA-N 536.970 12.909 30 30 KKEC CCCCCCCCCCCCCCCC(=O)O[C@@H](C)C(C)(C)OC(=O)CCCCCCCCCCCCCCC 137361523 LOUFUVCKRHCWFS-UMSFTDKQSA-N 580.979 12.203 30 30 KKEC CCCCCCCN1C(C)=CS/C1=C/C=C(/C=C/c1scc(C)[n+]1CCCCCCC)c1scc(C)[n+]1CCCCCCC 8214661 FKFUHAJJKUCVRF-UHFFFAOYSA-N 656.128 11.761 30 30 KKEC in-man COC(=O)c1sccc1Oc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 95742549 WFGZEZSLALWSMP-UHFFFAOYSA-N 593.445 7.184 30 30 KKEC CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC 96095551 ITYHVANGBZMQML-BQUKFSKHSA-N 954.086 9.113 30 30 KKEC in-vitro C=C(C)C(=O)OC[C@H](C)OC(=O)Nc1cc(NC(=O)OCCCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc1C 150388385 VORMEUUFGOJQNI-INIZCTEOSA-N 753.584 6.703 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC 32837869 LVNGJLRDBYCPGB-KDXMTYKHSA-N 748.080 12.057 30 30 KKEC biogenic,in-man COc1c(Br)cc(/C(N)=N/OC(=O)Nc2c(-c3c(Cl)cccc3Cl)noc2C)cc1Br 95704534 PKXZRMVKQQVLAQ-UHFFFAOYSA-N 593.059 6.359 30 30 KKEC FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCc1ccc(Br)cc1 100053611 ZNXIJEQOEWFHQW-UHFFFAOYSA-N 603.110 8.391 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@@]1(CO)COC(CCCCCCCCCCCCCCCCC)=N1 100307263 DWWUGXOZBYVGJN-RRHRGVEJSA-N 636.059 12.212 30 30 KKEC CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/NC(=S)Nc5ccc(F)cc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c1ccccc1)SCc1ccccc1)OCC 72266814 CZPAAISSUBSIDF-ZQZMJUSDSA-N 664.814 9.394 30 30 KKEC in-man CS(=O)(=O)C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 95742674 YLIKBXOCVAIPIP-UHFFFAOYSA-N 518.319 6.896 30 30 KKEC COc1ccc(C(OC[C@@H]2C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O2)(c2ccccc2)c2ccc(OC)cc2)cc1 150346160 JVRBQNAFQWBIAU-ILFCENRTSA-N 857.949 9.053 30 30 KKEC CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCCCCCCCC/C=C\CCCCCCCC 80900239 SZAMSYKZCSDVBH-CLFAGFIQSA-N 589.046 14.165 30 30 KKEC CCOC(=O)c1cc(C#N)c(Sc2nnc(SCc3cccc(C(F)(F)F)c3)s2)nc1C(F)(F)F 3129620 SAOGJDBBQXMAHC-UHFFFAOYSA-N 550.531 6.463 30 30 KKEC CCCCCCCCCCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1cccc2c1OCO2 100135789 WEULBDMMQXVGGA-GGXMVOPNSA-N 502.740 6.511 30 30 KKEC CCCCCCCC[Sn](CCCCCCCC)(OC(=O)[C@@H](CC)CCCC)OC(=O)[C@H](CC)CCCC 196002414 QHZLCTYHMCNIMS-RJRQEHNHSA-L 631.571 10.669 30 30 KKEC COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](OC)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 504320347 AZCGOTUYEPXHMJ-JTJDLQBJSA-N 887.975 8.678 30 30 KKEC CCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCCCC 85866179 LZJUZSYHFSVIGJ-UHFFFAOYSA-N 510.844 10.255 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CCCCCC)CCCCCCCCCCC(=O)OC[C@H](CCCCCC)CCCCCCCC 150350199 YGERJSGCMKZWEK-DJBVYZKNSA-N 791.384 17.912 30 30 KKEC CCCCCCCCC(=O)OCCS[Sn](C)(C)SCCOC(=O)CCCCCCCC 195915565 NYWQDEJSVBAANO-UHFFFAOYSA-L 583.489 7.742 30 30 KKEC CCCCCCCCCCCCCCCCCCO[P@](=O)(O)CO[C@H](CO)Cn1ccc(=N)nc1O 669367217 TVRQYDNRZAVANN-DEOSSOPVSA-N 531.675 5.867 30 30 KKEC CCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC 59684664 TWVUZTCVZAHCIE-BMPTZRATSA-N 583.983 9.538 30 30 KKEC in-vitro CCCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCC 150387281 JZSVJKNORISSFL-UHFFFAOYSA-N 781.257 14.231 30 30 KKEC CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@@]12CN(Cc1cc(C(=O)O)cs1)C[C@@H]2c1ccc(C#N)cc1 37858956 NXNKJLOEGWSJGI-GJZUVCINSA-N 555.443 5.062 30 30 KKEC CCCCCCCCCCCCOC(=O)C[C@H](C(=O)OCCCCCCCCCCCC)S(=O)(=O)O 60300632 OMMMUWNDGQFGDV-AREMUKBSSA-N 534.800 7.561 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COB(O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCC 198029685 BAFMIYLDXKJNPX-LQDDJWCHSA-N 742.929 10.328 30 30 KKEC CCCCCCCCCCCCCCCc1cccc(O[C@@H](CC)C(=O)Nc2cc(Cl)c(C)c(Cl)c2O)c1 111399642 ZGMXQWAUESVIEZ-LJAQVGFWSA-N 564.638 10.437 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)OCC1(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(CCCCCCC/C=C/CCCCCCCC)=N1 201313030 DLZBJVKEAVLIQQ-KMQPISCYSA-N 896.480 18.353 30 30 KKEC C=CC(C)(C)c1cc(O)c2c(c1-c1oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c1O)C=CC(C)(C)O2 96336392 IPEIKURTJZUDQI-UHFFFAOYSA-N 504.579 6.439 30 30 KKEC COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 214840487 VCCMVPDSLHFCBB-ZQQCZCKJSA-N 875.939 9.001 30 30 KKEC CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC=CCCCCCCCC 2265360011 AFSHUZFNMVJNKX-QNGWXLTQSA-N 621.000 11.509 30 30 KKEC CCCCCCCCCCCC[Sn](CCCCCCCCCCCC)(OC(=O)/C=C\C(=O)OCCCC)OC(=O)/C=C\C(=O)OCCCC 198027922 OWBJOBPQBKLHSD-CTQQQIPUSA-L 799.719 11.156 30 30 KKEC CS/C(=N\S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1)N1CCCCC1 13464015 RUFRNILTSVTBSX-QOMWVZHYSA-N 514.620 5.513 30 30 KKEC Cn1nc(C(F)(F)F)c2cc(C(=O)O/N=C(\N)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)sc21 95742546 RFSHGDLTZWRTSM-UHFFFAOYSA-N 504.334 5.169 30 30 KKEC CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)C[C@H](O)CS(=O)(=O)O 111882437 VPWFGCUBMGNWNK-VWLOTQADSA-O 507.802 5.079 30 30 KKEC CCCCCCCCCCCC[C@H](O)CN1CC[C@@H]1N[C@@H]1CCN1C[C@H](O)CCCCCCCCCCCC 141765525 JLPHBVBOFCAJMX-XDPXVBSOSA-N 551.945 7.983 30 30 KKEC CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCNc1cc([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c1 238791357 RLTHZYLHHOPECX-KMQCNXOESA-N 870.051 6.644 30 30 KKEC CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)c1ccc(/C=C\c2cc[n+](C)c3ccccc23)cc1 150388235 UJDMLFHMXOIMJG-UHFFFAOYSA-N 710.212 15.604 30 30 KKEC CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC[C@@](O)(C(=O)CCCCCCCCCCCCCCCCC)[C@H](O)CO 223663228 KVLYWDDONDKTBY-NHIULPAJSA-N 631.039 11.437 30 30 KKEC CC(=O)O[C@@]12[C@H](OC(=O)/C=C(C)/C=C/C=C(C)\C=C/C3=C(C)CCCC3(C)C)[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 299803292 GTNCUWBKHZZECN-QTOHHQOVSA-N 688.902 6.583 30 30 KKEC CCCCCCCCCC(C)(CCCCCCCCC)C(=O)OC[C@H](O)CNC[C@@]1(C)C[C@@H](N)CC(C)(C)C1 606561100 GIGKALGXBCPIBB-VATRQPNGSA-N 552.929 8.312 30 30 KKEC CCCCCCCCCCCCCCCC(=O)NCCN(CCNC(=O)CCCCCCCCCCCCCCC)C(C)=O 103831946 XWMRAHYRLADCRD-UHFFFAOYSA-N 622.036 10.030 30 30 KKEC CCCCCCCC/C=C\CCCCCCCC(=O)NCCNCCOC(=O)CCCCCCC/C=C\CCCCCCCC 111893448 ILHHSNJWQFFKQW-CLFAGFIQSA-N 633.059 11.310 30 30 KKEC 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 575624853 RMHFANAFTWZAKJ-MTSCLKKZSA-N 853.032 9.609 30 30 KKEC O=S(=O)(O)c1ccc(Nc2ccc(C(=C3C=CC(=Nc4ccccc4)C=C3)c3ccc(Nc4ccccc4)cc3)cc2)cc1 68601357 MRBZZOCCHHNQBM-UHFFFAOYSA-N 595.724 9.121 30 30 KKEC in-vitro