smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C/C(=N\Nc1c(Cl)cc(Cl)cc1Cl)c1cc(Br)ccc1O 4300165 CFKLMPBXVWYIFK-FBCYGCLPSA-N 408.510 5.951 30 30 HKEC CCCCCCCc1ccc(OC(=O)c2ccc([C@H]3CC[C@H](CC)CC3)cc2)cc1 248177771 WUMMLPFEUVQAKS-HCGLCNNCSA-N 406.610 8.103 30 30 HKEC Cc1cc(C)cc([C@H]2CCCN2Cc2ccc(Oc3ccc(C#N)cc3F)cc2)c1 1081301499 BAQJKLRXMACIAN-RUZDIDTESA-N 400.497 6.444 30 30 HKEC CCCCCCCCCC=CC[C@H](CC(=O)Nc1ccc(C(C)C)cc1)C(=O)O 2265279800 YIKXAXNDRMHXGG-JOCHJYFZSA-N 401.591 6.926 30 30 HKEC Cc1cc(C)c(S(=O)(=O)Oc2ccc(C(=O)C=Cc3cccs3)cc2)c(C)c1 2265279602 DKSFDIYPLNJANG-UHFFFAOYSA-N 412.532 5.337 30 30 HKEC CCCCCCCCCCCCCCCCCCOC(=O)[C@H](C)OC(=O)[C@@H](C)O 60249069 FWTCVFCYYLOCAU-YADHBBJMSA-N 414.627 6.104 30 30 HKEC C=C[C@@](C)(CCC=C(C)C)OC(CCc1ccccc1)O[C@@](C)(C=C)CCC=C(C)C 111896985 AKQBPDWFCDLKKL-VMPREFPWSA-N 424.669 8.361 30 30 HKEC CCCCCCCCCCCCCCCC[C@H](C[N+](C)(C)C)OP(=O)(O)O 43938891 YYCVMVGPNGDTSQ-OAQYLSRUSA-O 408.584 6.042 30 30 HKEC CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C 100312118 GMPAVBYNZCOKOX-UHFFFAOYSA-N 418.618 7.357 30 30 HKEC CSc1sc(C(=O)/C(C#N)=N/Nc2cccc(C(F)(F)F)c2)c2c1C=CCC2 2158817 NWQPPKRQXXFOMN-MFKUBSTISA-N 421.469 5.623 30 30 HKEC CC1(C)[C@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)[C@@]12C=Cc1ccccc12 11678733 CWUDZUQQZDXUHF-QQNWGBJXSA-N 421.496 6.208 30 30 HKEC in-man Cn1nc(-c2ccccc2)c(C=NOCc2cccc(F)c2)c1Sc1ccccc1 254825267 VGEVUIKOYUPHKE-UHFFFAOYSA-N 417.509 5.928 30 30 HKEC CCCCCCCCOC(=O)CCCCCCCCCC[C@@H](O)CCCCCC 115324217 ASUSBOZIBYQNDS-VWLOTQADSA-N 412.699 8.122 30 30 HKEC FC(F)(F)c1cc(C(F)(F)F)c2ccc(NN=Cc3ccc(Cl)cc3)nc2n1 254700292 OGIRQQKTHXKIKR-UHFFFAOYSA-N 418.728 5.767 30 30 HKEC CCCCCCCc1ccc(C(=O)Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 2162776 POVDCLYLIXFRRK-UHFFFAOYSA-N 409.404 6.346 30 30 HKEC CCCCCCCCCCCCCCCCCC(=O)OCCN(CCO)CCO 100049768 FVIMRJIDRHUTQP-UHFFFAOYSA-N 415.659 5.078 30 30 HKEC CCCCCCCCCOC(=O)c1ccccc1C(=O)OC[C@H](C)CC[C@H](C)CC 111897954 NTBVTZQYXKJYNJ-FGZHOGPDSA-N 418.618 7.213 30 30 HKEC CCCOc1cc(OCCC)c(/C=N/c2cc([N+](=O)[O-])ccc2O)c(OCCC)c1 31334676 QNFLOJLBFREGQP-HZHRSRAPSA-N 416.474 5.417 30 30 HKEC CCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCC 95787693 FFPZYKQFAKXVSW-UHFFFAOYSA-N 412.655 7.525 30 30 HKEC CCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 53294647 OPWRODKDBZEVLP-UHFFFAOYSA-N 412.662 7.698 30 30 HKEC biogenic O=[N+]([O-])c1cc(C=Nc2cc(Cl)cc(Cl)c2)ccc1Sc1ccccn1 252628594 STQYKYAQGSGIKR-UHFFFAOYSA-N 404.278 6.198 30 30 HKEC CCCCCCCCCCCCCCOS(=O)(=O)c1cc(OC)ccc1OC 95660896 HXEKFLMXIBMHOE-UHFFFAOYSA-N 414.608 6.110 30 30 HKEC CSc1nc(-c2ccccc2)nc(Sc2cccc(C(F)(F)F)c2)c1C#N 3046272 XLEIGXCTUVKTKR-UHFFFAOYSA-N 403.454 5.907 30 30 HKEC CCCCCCCCCC[C@H](COC[C@@H]1COC(C)(C)O1)OCc1ccccc1 196350126 VGONEZIAWRPKDA-DNQXCXABSA-N 406.607 6.271 30 30 HKEC Cc1c(F)c(F)c(COC(=O)[C@H]2[C@H](C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F 2265360024 ZFHGXWPMULPQSE-WCBMZHEXSA-N 418.736 5.552 30 30 HKEC COc1ccc(C=NNc2ccc3c(C(F)(F)F)cc(C(F)(F)F)nc3n2)cc1 254797753 NPFUFHOHHODNSC-UHFFFAOYSA-N 414.309 5.122 30 30 HKEC CCCCCCCCCCCCCCCCCC(=O)N(C)c1ccc(N(C)C)cc1 238790179 VVANHJLNBXJSIS-UHFFFAOYSA-N 416.694 7.977 30 30 HKEC O=[N+]([O-])c1ccc(CON=Cc2c(-c3ccc(Cl)cc3)nc3sccn23)cc1 254613247 YKMWMQLDZNVGMY-UHFFFAOYSA-N 412.858 5.175 30 30 HKEC Cc1nc(-c2cccs2)sc1NC(=O)O/N=C(\N)c1ccc(C(C)(C)C)cc1 4394455 ZITOVDCOJKHORO-UHFFFAOYSA-N 414.556 5.347 30 30 HKEC CC(C)[C@H](C(=O)O[C@H](C#N)c1ccc(Oc2ccccc2)cc1)c1ccc(Cl)cc1 5442559 MKLAMBQQMOQHPH-RPWUZVMVSA-N 419.908 6.680 30 30 HKEC in-vitro CC(C)Cc1ccc(C=NNC(=N)SCc2ccc(OC(F)(F)F)cc2)cc1 254382288 XNFIHNGMJKJPKW-UHFFFAOYSA-N 409.477 5.575 30 30 HKEC C/C(=N/Nc1c(Cl)cc(Cl)cc1Cl)c1sc2ccc(Cl)cc2c1C 12367550 WXGAGGWDGIAHJV-AFPJDJCSSA-N 418.176 7.659 30 30 HKEC CCCCCCCCCCCCCCCCCCCCCC1=NCCN1CCN 100308338 XDQOWHAPQSSLFL-UHFFFAOYSA-N 407.731 7.481 30 30 HKEC COc1cc(/C=N/c2ccc(Br)cc2C)ccc1OCc1ccccc1 1045015 YKZVJPNJZPWNBT-ZVHZXABRSA-N 410.311 6.096 30 30 HKEC C/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(C#CC(C)(C)O)s1 13466430 RPJMAVCDPZNAGC-FOKLQQMPSA-N 400.853 5.379 30 30 HKEC CC(C)(C)c1ccc(C(=O)Oc2ccc(N=Cc3ccc([N+](=O)[O-])cc3)cc2)cc1 254871859 DGRILWDREQAPIV-UHFFFAOYSA-N 402.450 5.862 30 30 HKEC C[C@]1(O)CC[C@H]2[C@H]3CC[C@@]4(C)CC(=O)/C(=C/c5ccccc5)C[C@]4(C)[C@@H]3CC[C@@]21C 253497943 PKVGSSXTDXHOQC-AXJFZEKZSA-N 406.610 6.433 30 30 HKEC N#Cc1cc(Br)c(OCc2c(F)cccc2Cl)c(Br)c1 3129558 VBLYIDVCBPDDKX-UHFFFAOYSA-N 419.475 5.455 30 30 HKEC C[C@]1(O)CC[C@@H]2[C@H]3CC[C@@]4(C)CC(=O)/C(=C/c5ccccc5)C[C@@]4(C)[C@@H]3CC[C@@]21C 253497942 PKVGSSXTDXHOQC-AORJPHAXSA-N 406.610 6.433 30 30 HKEC CCCCCCCC[C@@H](CCCCCCCCC(=O)OCCC)OS(=O)(=O)O 100062103 SUTCEVNHTBOKTI-FQEVSTJZSA-N 422.628 5.999 30 30 HKEC CCCCCCCCCC[C@@H](CCCCCCCC)COC(=O)[C@@H](CC)CCCC 111887975 ITPJXPXPEXDRLG-SXOMAYOGSA-N 424.754 9.644 30 30 HKEC O=C(OCC#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(F)cccc1F 3162347 WTSFNSGDWVLSTG-UHFFFAOYSA-N 408.244 5.211 30 30 HKEC O=C1OC(=C(c2ccccc2)c2ccccc2)C(=O)C1(c1ccccc1)c1ccccc1 32232953 LRNHDGFSYOTVDW-UHFFFAOYSA-N 416.476 5.558 30 30 HKEC C[C@]12CC[C@@H]3[C@H](CC4=Nc5ccccc5SC5=C4[C@]3(C)CCC5=O)[C@H]1CCC2=O 2265351890 LTWVHACDHFDERV-YRPJQNGBSA-N 405.563 5.903 30 30 HKEC COc1cc(/C=N/c2ccc(F)c(Cl)c2)ccc1OC(=O)/C=C/c1cccs1 1044806 ZZZFCCFNGBWIOI-VNXHVWHNSA-N 415.873 5.919 30 30 HKEC O=C(C=Cc1ccncc1)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 2265279267 ZLIDHFJRIVUMBG-UHFFFAOYSA-N 404.775 5.837 30 30 HKEC C=C(C)C(=O)Oc1c(Cc2cc(C)cc(C(C)(C)C)c2O)cc(C)cc1C(C)(C)C 6069676 ZVMCTBRFAFJZHQ-UHFFFAOYSA-N 408.582 6.676 30 30 HKEC C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(Oc5ccc([N+](=O)[O-])cc5)ccc4[C@H]3CC[C@@]21C 252428460 FXQAXGWCZPTTRN-OYHZZYGJSA-N 417.505 5.608 30 30 HKEC CON=C(COc1cc(Cl)c(Cl)cc1Cl)c1ccc(Cl)cc1Cl 2265276906 POPOEIUWYGVCBY-UHFFFAOYSA-N 413.515 6.383 30 30 HKEC CC(C)c1ccc(C=CC(=O)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1 2265279569 YOECDDSOMRIUPA-UHFFFAOYSA-N 415.445 5.834 30 30 HKEC O=C(ON=Cc1c(-c2ccccc2)nc2sccn12)c1ccc(Cl)cc1Cl 3041139 HDQMNBYDRHAEFT-UHFFFAOYSA-N 416.289 5.561 30 30 HKEC Cc1ccc(C(=O)Nc2ccccc2Sc2nc3ccccc3c(C)c2C#N)cc1 4366435 DCJJTKNSTIVVRS-UHFFFAOYSA-N 409.514 6.127 30 30 HKEC Cc1c(/N=C/N(C(=O)C2CCCCC2)c2cccc([N+](=O)[O-])c2C)cccc1[N+](=O)[O-] 12368311 PJGRDLKWVIVQHL-OEAKJJBVSA-N 424.457 5.393 30 30 HKEC Cc1cc(C)c(CSCCNC2=CC(=O)C[C@H](c3ccc(Cl)cc3)C2)c(C)c1 4338040 DESNHBYPHFEAMV-HXUWFJFHSA-N 414.014 6.119 30 30 HKEC CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H]4O[C@]45C[C@@H](O)CC[C@]5(C)[C@@H]3CC[C@]12C 2265351663 PRYIJAGAEJZDBO-BSOZCSTBSA-N 402.663 6.600 30 30 HKEC CCCCCCOC(=O)CCCCCCC[C@@H]1O[C@@H]1C[C@@H]1O[C@@H]1C[C@H]1O[C@@H]1CC 256088964 ODDDMQMTMZOLCZ-NCKLTAKHSA-N 410.595 5.333 30 30 HKEC N#Cc1ccc(C(=O)Nc2ccccc2Sc2nc3ccc(Cl)cc3s2)cc1 12340450 SZSQSOYLVQQHRN-UHFFFAOYSA-N 421.934 6.225 30 30 HKEC C=C(C)c1oc2cc(O)c(C(=O)c3cc4c(C)c(C(=C)C)oc4cc3O)cc2c1C 223527476 GEQASSRKMRCIFG-UHFFFAOYSA-N 402.446 6.504 30 30 HKEC C/C(=N\NC(=S)NC(C)(C)C)c1ccc(Oc2c(Cl)cncc2Cl)cc1 13469869 NVFCESNENXWBJB-FOKLQQMPSA-N 411.358 5.167 30 30 HKEC C[C@@H](S)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 96341998 DYNMAFJBSZLBIF-OLPOFORXSA-N 404.704 7.051 30 30 HKEC N#Cc1cccc(C#N)c1Oc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 1024224 NXBVVDVEHKVEHE-UHFFFAOYSA-N 408.244 5.781 30 30 HKEC CC(/C=N/OC(=O)c1ccc(F)cc1)=N\Nc1c(Cl)cc(Cl)cc1Cl 95626610 GJUJGQQJYJMEOS-QFNQXPJWSA-N 402.640 5.417 30 30 HKEC CC1(C)C/C(=N\Nc2c(Cl)cccc2Cl)c2cc(C(C)(C)C)c(O)c(O)c2O1 13469030 GZOICZXTNMBKKX-BUVRLJJBSA-N 423.340 6.079 30 30 HKEC C=C(C)CCC[C@H](C)CCC[C@H](C)CCCC[C@H](C)CCC[C@@H](C)CCCC(C)C 111887255 IXBQOEQETSLHIF-RYTSNQFKSA-N 420.810 11.005 30 30 HKEC C[C@H](c1ccc2c(c1)CCO2)N1CC[C@@H](C(C#N)(c2ccccc2)c2ccccc2)C1 263584245 NPYLNMONSZSLSP-QFQXNSOFSA-N 408.545 5.514 30 30 HKEC COC(=O)c1sccc1-c1ccc(C=NOCc2c(Cl)cccc2Cl)o1 254839846 MDENLERQLJBEOG-UHFFFAOYSA-N 410.278 5.652 30 30 HKEC aggregator CCCCCCCCCCCCCCCCCCCCOC(=O)[C@@H]1CCC(=O)N1 59966421 XZXIMDVKCYRCBQ-QHCPKHFHSA-N 409.655 6.850 30 30 HKEC C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCC[C@@H](C)CO 148692051 UZHJNFDLHNKRIM-APMCECNGSA-N 400.647 6.591 30 30 HKEC CCCCCCCCCCCCCCCC[C@@H](c1ccccc1C)S(=O)(=O)O 142770777 FQNJSYWVYFNLQK-DEOSSOPVSA-N 410.664 7.795 30 30 HKEC C[C@]12CC[C@@H]3[C@@H](CC4=Nc5ccccc5SC5=C4[C@]3(C)CCC5=O)[C@@H]1CCC2=O 2265351889 LTWVHACDHFDERV-QXLZJQTGSA-N 405.563 5.903 30 30 HKEC N#Cc1c(Oc2ccc(Cl)cc2)ccc([N+](=O)[O-])c1Oc1ccc(Cl)cc1 1048829 DJKXGYUXVFTGRC-UHFFFAOYSA-N 401.205 6.358 30 30 HKEC CCN(CCC#N)c1ccc(/N=N/c2nc3cc(Cl)c(Cl)cc3s2)cc1 111399391 RYYROXKGNRYZSD-WCWDXBQESA-N 404.326 6.758 30 30 HKEC CCCC[C@H](CC)COC(=O)[C@@H]1C[C@@H]2O[C@@H]2C[C@@H]1C(=O)OC[C@H](CC)CCCC 256433249 RRDGKBOYQLLJSW-RXGLGVBBSA-N 410.595 5.299 30 30 HKEC CCCSc1sc(C(=O)OCC)c(-c2ccc(OC(F)(F)F)cc2)c1C#N 3119140 BKZJUXSKEVJZSH-UHFFFAOYSA-N 415.458 5.864 30 30 HKEC Cc1ccc(CON=Cc2c(-c3ccccc3)nn(C)c2Sc2ccccc2)cc1 725325514 QNDLRJYMVQKFMH-UHFFFAOYSA-N 413.546 6.097 30 30 HKEC FC(F)(F)C1(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F 95817712 HWJPHQNEWARZLH-UHFFFAOYSA-N 400.056 5.288 30 30 HKEC CCCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCCC 100123831 BJDAUCLANVMIOB-UHFFFAOYSA-N 412.655 7.380 30 30 HKEC CCCCCCCCC[C@H](CCCCCCCCOC(C)=O)OS(=O)(=O)O 100300799 FJYWKNFAHIQTPE-HXUWFJFHSA-N 408.601 5.609 30 30 HKEC C/C(=N\NC(=S)Nc1ccccc1)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C/C=C\CCCC(=O)O 4769625 JFHMOIUQQPMUFD-CTOBKDJBSA-N 413.587 5.212 30 30 HKEC CC(C)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 143498219 JFTPFVPCFXEYSQ-UHFFFAOYSA-N 406.182 5.276 30 30 HKEC CCCCCCCCCCCCCCCCNC(=O)c1ccc2ccccc2c1O 111859246 MQBLEOBEYBESAJ-UHFFFAOYSA-N 411.630 7.757 30 30 HKEC CCCCCCCCCCCCCC(=O)c1cc(OC)c2c(C)c(C)oc2c1OC 95849185 CCXOSSBJQFNVGJ-UHFFFAOYSA-N 416.602 7.951 30 30 HKEC O=[N+]([O-])c1ccc(N/N=C2C(=C\c3ccccc3)\CCc3ccccc3\2)c([N+](=O)[O-])c1 100238156 IEHCFWGUERFWOB-DGZHZMGISA-N 414.421 5.349 30 30 HKEC CCCCCCCCCCCCCCCCCC1=NCC[N@@+]1(CCO)CC(=O)O 256072779 LNCJHVLXANMHHD-AREMUKBSSA-O 411.651 5.554 30 30 HKEC CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCCCCCCC 111414699 SNBGYRRBRAGXNX-FORXSXPXSA-N 416.690 9.036 30 30 HKEC C/C(=N\Nc1ccccc1)c1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1 12369873 SKMMKLLPLILGQM-MZJWZYIUSA-N 419.834 6.169 30 30 HKEC CCCCCCCCC(=O)Oc1cc2ccccc2cc1C(=O)Nc1ccccc1 2510073 ZOXYTGBZWQIMLL-UHFFFAOYSA-N 403.522 6.748 30 30 HKEC in-vitro COc1ccc(CC2CCC(=NOC(=O)c3c(Cl)cccc3Cl)CC2)cc1 4301248 OLPQWMDQRXDAIN-UHFFFAOYSA-N 406.309 5.948 30 30 HKEC CCCC[P+](CCCC)(CCCC)C1SC(C(=O)OC)=C(C(=O)OC)S1 5883333 KUJUZERYGCCJPS-UHFFFAOYSA-N 421.585 5.726 30 30 HKEC COC(=O)c1sccc1-c1ccc(C=NOCc2ccc(Cl)c(Cl)c2)o1 254405302 SZINKJSOFQRJRN-UHFFFAOYSA-N 410.278 5.652 30 30 HKEC CCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 80304130 KCQOWSKVHVGCCF-ZLQWOROUSA-N 414.630 6.791 30 30 HKEC O=C(/C=C/OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1 3120414 VVZGGVJUOAYIRQ-AATRIKPKSA-N 422.708 5.931 30 30 HKEC CCCCCCCC[C@@H](CCC)c1ccccc1/N=N/c1c(O)ccc2ccccc12 111886621 SWVUBOSDXDEFSY-VLYIQUAWSA-N 416.609 9.595 30 30 HKEC CCCCCCCCC[C@@H](CCCCCCCCOC(C)=O)OS(=O)(=O)O 100300798 FJYWKNFAHIQTPE-FQEVSTJZSA-N 408.601 5.609 30 30 HKEC CCCCN(CCCC)c1ccc(/N=N/c2nc(C#N)c(C#N)n2CC#N)c(C)c1 111892083 YMLKEZIMEARDDJ-BYYHNAKLSA-N 402.506 5.280 30 30 HKEC CCCCCCCCCCc1ccc(CCCCCCCCCC)c(C#N)c1C#N 100090621 DSZGQEHPKNNPFU-UHFFFAOYSA-N 408.674 8.796 30 30 HKEC C/C(=N\NC(=S)Nc1cccc(C(F)(F)F)c1)c1cc(Cl)cc(Cl)c1O 8629791 AOFVAJLQPOUSIG-LIMNOBDPSA-N 422.259 5.428 30 30 HKEC CCCCCCCCCCCCS[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O 100208105 SPQDJFIUDLFURP-NRFANRHFSA-N 405.604 5.981 30 30 HKEC CCCCCCCCC[C@H](CCCCCCCC(=O)OC(C)C)OS(=O)(=O)O 100300788 TZWHPISATVCAIC-HXUWFJFHSA-N 422.628 5.997 30 30 HKEC C[N+]1=C(/C=C/c2ccc(N(CCC#N)Cc3ccccc3)cc2)C(C)(C)c2ccccc21 38643423 XASCJHSVWRHOCJ-UHFFFAOYSA-N 420.580 6.326 30 30 HKEC CCCCCCCC[C@H](CCCCCCCCC(=O)OC(C)C)OS(=O)(=O)O 100061318 WTXGRDDEGGBKSK-HXUWFJFHSA-N 422.628 5.997 30 30 HKEC CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCC(C)C 111401859 ODMZDMMTKHXXKA-QXMHVHEDSA-N 422.738 9.564 30 30 HKEC Cc1ccc(C(=O)/C=C(/CC(=O)c2ccc(Br)cc2)c2ccccc2)cc1 8626817 XGPCRWPAWJXDGA-QNGOZBTKSA-N 419.318 6.297 30 30 HKEC N#Cc1c(OCC(F)(F)F)ccc(SCc2ccccc2)c1OCC(F)(F)F 1040829 XATFSKREOIAFKI-UHFFFAOYSA-N 421.362 5.733 30 30 HKEC C=CC(C)(C)c1cc(-c2cc(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)c(O)cc1O 15121005 OSBZFMNNBJVPHM-UHFFFAOYSA-N 422.477 5.255 30 30 HKEC biogenic COc1ccc([C@@H]2C3=C(C[C@H](c4cccc5ccccc45)CC3=O)OC(=N)[C@H]2C#N)cc1 222274724 KDIQGUBFKFJMJO-MOADCYBESA-N 422.484 5.480 30 30 HKEC CC1(C)C/C(=N\Nc2ccc(C(F)(F)F)cc2)c2cc(C(C)(C)C)c(O)c(O)c2O1 13469028 MULUIACPKHHNDQ-JVWAILMASA-N 422.447 5.791 30 30 HKEC CCCCCCCCCCCCCCCCCCOC(=O)[C@H](C)OC(=O)[C@H](C)O 60249073 FWTCVFCYYLOCAU-VXKWHMMOSA-N 414.627 6.104 30 30 HKEC COc1cccc(-c2onc3ccc(C(=O)C=CNc4cc(F)ccc4C)cc23)c1 2265276476 GWPBKCWCNQKDQD-UHFFFAOYSA-N 402.425 5.759 30 30 HKEC C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)[C@H](F)CCC(C)C 96341719 BULPIFATHWIAFY-XOCSSBSGSA-N 402.638 7.567 30 30 HKEC FC(F)(F)c1cccc(N/N=C/c2cc(-c3ccccc3)c(C(F)(F)F)s2)c1 12369065 KTVIPWQUISOZBY-KBKYJPHKSA-N 414.374 6.899 30 30 HKEC C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)/C=C/[C@H](O)C2CC2)C[C@H](O)C[C@@H]1O 65731406 LWQQLNNNIPYSNX-JAXFYCCVSA-N 412.614 5.091 30 30 HKEC CCCCCCCCCCCCCCCCCC[N@+](C)([C@@H](C)CO)[C@H](C)CO 267327410 LEHTZCOWDNRNSV-GPOLMCQNSA-N 400.712 6.456 30 30 HKEC CCCCCCCCCCCCSC(=S)Nc1cc(Cl)ccc1Cl 95723020 HOAWYQYFKUUCSH-UHFFFAOYSA-N 406.488 8.344 30 30 HKEC CCCCCCCCCCCCCCCCCC(=O)O[C@@H](C)CCCCCCCC 111878403 RSLHDXJYFSXVNX-MHZLTWQESA-N 424.754 9.930 30 30 HKEC C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@H]2[C@@H](C)/C=C/[C@@H](C)C(C)(C)O 96030836 KJKIIUAXZGLUND-UNLWBUDVSA-N 412.658 6.756 30 30 HKEC FC(F)(F)c1cnc(-c2csc(NN=Cc3ccc(Cl)cc3)n2)c(Cl)c1 2265279523 GCQCEPBGNWFLPE-UHFFFAOYSA-N 417.243 5.977 30 30 HKEC Cc1c(F)c(F)c(COC(=O)[C@@H]2[C@@H](C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F 2265360023 ZFHGXWPMULPQSE-SCZZXKLOSA-N 418.736 5.552 30 30 HKEC N#Cc1c(SCc2ccc(Cl)cc2)nc2c(c1/C=C\c1ccccc1)CCC2 4366192 PITZERBXSKLCMI-KAMYIIQDSA-N 402.950 6.558 30 30 HKEC C[C@@H](Oc1ccc(Cl)cc1Cl)/C(N)=N/OC(=O)c1ccc(C(C)(C)C)cc1 4391739 UTPGQECEXLLWRA-GFCCVEGCSA-N 409.313 5.187 30 30 HKEC CCCCCCCCCC[C@H](CCCCCCCC)COC(=O)[C@H](CC)CCCC 111887983 ITPJXPXPEXDRLG-RRPNLBNLSA-N 424.754 9.644 30 30 HKEC COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2cccs2)s1 1032517 REMYDQLYPVFYDL-HXUWFJFHSA-N 413.564 5.254 30 30 HKEC COC(=O)c1sc(SC)c2c1CC(C)(C)C/C2=N\OC(=O)Nc1ccccc1 4349824 KGQBFAIVJQNEIN-HYARGMPZSA-N 418.540 5.182 30 30 HKEC C=C(C)CCC[C@H](C)CCC[C@H](C)CCCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 111887262 IXBQOEQETSLHIF-XAZDILKDSA-N 420.810 11.005 30 30 HKEC C=CCO[C@H](CCCCCCCCCCCCCC)COC[C@H]1COC(C)(C)O1 140438983 DFKFAFUWZHXTMG-RPWUZVMVSA-N 412.655 6.817 30 30 HKEC COc1ccc(C/N=C/c2ccnc(SCc3ccc(Cl)cc3Cl)n2)cc1 1047985 DBONGGIZRRCOMF-FSJBWODESA-N 418.349 5.703 30 30 HKEC CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H]4O[C@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C 2265351669 PRYIJAGAEJZDBO-NKWYAAFBSA-N 402.663 6.600 30 30 HKEC CCCCCCOC(=O)CCCCCCC[C@@H]1O[C@@H]1C[C@@H]1O[C@@H]1C[C@@H]1O[C@@H]1CC 238790914 ODDDMQMTMZOLCZ-XNZMWDKWSA-N 410.595 5.333 30 30 HKEC CCCCCCCCCC(=O)Oc1ccc(C(=O)C=Cc2ccc(C(C)C)cc2)cc1 2265279510 BSNDSTRKUHNTRL-UHFFFAOYSA-N 420.593 7.752 30 30 HKEC O=C1/C(=C/c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)Cc2ccccc21 8618050 PKNKTVXERHHSBW-GXDHUFHOSA-N 422.324 6.807 30 30 HKEC N#C[C@@H](/C(=N/c1ccccc1)SCc1ccc(Cl)cc1)c1nc2ccccc2[nH]1 4333626 KSPWVOINODDDOG-YXKKDJNZSA-N 416.937 6.487 30 30 HKEC Cc1cc(C)c(CSCCNC2=CC(=O)C[C@@H](c3ccc(Cl)cc3)C2)c(C)c1 4338042 DESNHBYPHFEAMV-FQEVSTJZSA-N 414.014 6.119 30 30 HKEC CCCC[C@H](CC)COC(=O)[C@@H]1C[C@@H]2O[C@@H]2C[C@H]1C(=O)OC[C@H](CC)CCCC 256433243 RRDGKBOYQLLJSW-LYSZKAAZSA-N 410.595 5.299 30 30 HKEC C=C(OC(C)=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 2265352123 ROLFIPWUUQNHMV-YYVBKRFLSA-N 400.559 5.574 30 30 HKEC COc1ccc(CNc2ccc(Cl)cc2[C@](O)(C#CC2CC2)C(F)(F)F)cc1 35636699 BXJWOBQJYQHISM-HXUWFJFHSA-N 409.835 5.124 30 30 HKEC in-vitro CCCCCCCCCCOC(=O)c1ccccc1C(=O)OC[C@H](CC)CCCC 111897935 GMMDKTJONHGTSN-JOCHJYFZSA-N 418.618 7.357 30 30 HKEC C[C@H](S)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 78101211 DYNMAFJBSZLBIF-GAEAECKMSA-N 404.704 7.051 30 30 HKEC CC1=C(C)C(=O)C(CC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)=CC1=O 85646740 UOKPAMDGYUZMNC-YTFSRNRJSA-N 416.690 8.256 30 30 HKEC CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@H]4O[C@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C 2265351667 PRYIJAGAEJZDBO-LRIFWHOKSA-N 402.663 6.600 30 30 HKEC COc1ccc2c(c1)CCc1c-2nc(OC)c(C#N)c1-c1ccc(C(F)(F)F)cc1 1046388 YHCBXACMOYNECR-UHFFFAOYSA-N 410.395 5.422 30 30 HKEC CCCCn1c(N=Cc2ccc(C)o2)c(C#N)c(-c2ccccc2)c1-c1ccccc1 254409347 PSTKUCLYAYOMPR-UHFFFAOYSA-N 407.517 7.146 30 30 HKEC CCCCCCCCCCCCS[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O 100208118 IOZCWAPNTISCKP-FQEVSTJZSA-N 410.023 6.626 30 30 HKEC C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCC[C@H](C)CO 148692279 UZHJNFDLHNKRIM-VOLLXQPZSA-N 400.647 6.591 30 30 HKEC CC[C@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 255263571 RUVUHIUYGJBLGI-ZHNDOOKWSA-N 412.702 8.233 30 30 HKEC biogenic N#Cc1ccc(C=C2S[C@H]3c4ccccc4C(=O)N3Cc3ccccc3C2=O)cc1 2265279808 ZFYNVSMOTSRFCM-VWLOTQADSA-N 408.482 5.183 30 30 HKEC Cc1cc(C)c(C#N)c(S[C@@H](C(=O)Nc2cccc(C)c2C)c2ccccc2)n1 1042447 GKNLIUFFPWCWOC-JOCHJYFZSA-N 401.535 5.659 30 30 HKEC CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)n1 32131273 IHVPAVRHNZFQKC-ALKREAHSSA-N 417.292 5.573 30 30 HKEC C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1O)O2 3775646 SUPRHWQIFJRUCQ-QRQCRPRQSA-N 424.493 5.307 30 30 HKEC biogenic C#CCSc1nnc(SCC(=O)c2sc3ccc(Cl)cc3c2C)s1 2150428 BLJTYKVZBNSZGF-UHFFFAOYSA-N 410.998 5.415 30 30 HKEC Cc1nc(CSc2nsc(C=CNc3ccc(Cl)cc3)c2C#N)cs1 2265279127 KBCCTDLDMAICNB-UHFFFAOYSA-N 404.973 5.808 30 30 HKEC CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCC[C@@H](C)CC 111897962 IQEHDTICMJAPEW-QFIPXVFZSA-N 418.618 7.357 30 30 HKEC CCCCCCCCCOC(=O)c1ccccc1C(=O)OC[C@H](C)CC[C@@H](C)CC 111897950 NTBVTZQYXKJYNJ-FCHUYYIVSA-N 418.618 7.213 30 30 HKEC CN(C)c1c(F)cc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1F 2158438 QQEQDFUXOAFXPX-UHFFFAOYSA-N 412.280 5.321 30 30 HKEC Fc1cccc(F)c1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 3162346 ONURPUQVEJPNIQ-UHFFFAOYSA-N 400.294 5.811 30 30 HKEC COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(C)nn3-c2ccccc2)c1 1035425 GRTAAKOEKQHESY-HSZRJFAPSA-N 413.521 5.390 30 30 HKEC FC(F)(F)C(F)(F)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C(F)(F)C1(F)F 100424669 KEDSBJOHAWJRQU-LURJTMIESA-N 416.055 5.014 30 30 HKEC C=C(C)C(=O)OCCCCCCCCCCCCCCCCCCOC(=O)C(=C)C 38648097 FDSSBYGJHFPUAI-UHFFFAOYSA-N 422.650 7.467 30 30 HKEC CCCCCCCCCC[C@H](CCCCCCCC)COC(=O)[C@@H]1CCC(=O)N1 59868045 HQWLBRJUMWPIOA-GOTSBHOMSA-N 409.655 6.706 30 30 HKEC CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@]45O[C@@H]4C(=O)CC[C@]5(C)[C@H]3CC[C@@]21C 26276016 DNHVTVKDKYLDFF-REKCHVTFSA-N 400.647 6.808 30 30 HKEC Cc1ccc(C2(c3ccc(C)c(C)c3)C(F)(F)C(F)(F)C(F)(F)C2(F)F)cc1C 59269612 BXJQGPHTTGPOAK-UHFFFAOYSA-N 422.359 6.761 30 30 HKEC C/C(=N/Nc1nc(-c2ccc(Cl)cc2)cs1)c1csc(-c2ccccc2)n1 4394559 ZSEVDMSIUOTDEF-CFRMEGHHSA-N 410.955 6.423 30 30 HKEC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)O/N=C/c1ccc(F)cc1 1042694 HLGDGRJNZPFLQJ-LSFURLLWSA-N 408.216 5.679 30 30 HKEC CCCCCCCCCCCCCCCCCCCCP1[C@H]2CCC[C@@H]1CCC2 2265360006 QBUBJAXSVUKLBJ-ULJKERAFSA-N 422.722 10.615 30 30 HKEC CC/C(=N\OC(=O)CC12CC3CC(CC(C3)C1)C2)c1ccc(-c2ccccc2F)cc1 13469137 XLWKKOUWFHSUJL-XLVZBRSZSA-N 419.540 6.757 30 30 HKEC CCCCCCCCC(=O)O[C@@H](C)COC[C@H](C)OC(=O)CCCCCCCC 139133871 CNGAXILPLMEUIP-VXKWHMMOSA-N 414.627 6.368 30 30 HKEC CCCCn1c(N=Cc2cccs2)c(C#N)c(-c2ccccc2)c1-c1ccccc1 254592524 GSIPUSQVLVJCKT-UHFFFAOYSA-N 409.558 7.306 30 30 HKEC COc1ccc([C@@H]2CC(=O)c3c(SCc4ccccc4)sc(C#N)c3C2)cc1 1038028 HXQCWPCJXQQDMC-KRWDZBQOSA-N 405.544 5.833 30 30 HKEC O=S(=O)(c1ccc(Cl)cc1)c1ccc(/N=C/c2ccccc2O)cc1Cl 1024771 BWTOGHKYMWJFNZ-WSDLNYQXSA-N 406.290 5.282 30 30 HKEC C#CCSc1nc(C=Cc2ccc(C)cc2)cc(C=Cc2ccc(C)cc2)c1C#N 2265276250 BCQSKBZJQNKPBX-UHFFFAOYSA-N 406.554 6.636 30 30 HKEC Cc1c(C#N)c(Sc2ccccc2NC(=O)c2cccs2)nc2ccccc12 1324166 KXIGURQTBPECSS-UHFFFAOYSA-N 401.516 5.880 30 30 HKEC CCCCC/C=C/C/C=C/CCCCCCCC(=O)N(CCNCC)OC(C)=O 142226544 LNVRPBMYZQBPEZ-OKLKQMLOSA-N 408.627 5.716 30 30 HKEC CCCCCCCCCCCCCCCCCC[N+](C)(C[C@@H](C)O)C[C@@H](C)O 111903753 JKSBHVYQMZLTGY-JWQCQUIFSA-N 400.712 6.456 30 30 HKEC CCCCCCCC/C=C\CCCCCCCC(=O)NCCCN1C(=O)C=CC1=O 111902967 WDGNYSGWEPCUSE-KTKRTIGZSA-N 418.622 5.455 30 30 HKEC CCCCCCCCCCCCCCCCCC(=O)O[C@H]1C(C)(C)[C@H]2CC[C@@]1(C)C2 256079074 MSCSYRZMJVLHSI-MPYJOUPCSA-N 420.722 9.006 30 30 HKEC CC(C)(C)C1=CC(=C2C(C(C)(C)C)=CC(=O)C=C2C(C)(C)C)C=C(C(C)(C)C)C1=O 140452538 LWIWHHNJXSAQAM-UHFFFAOYSA-N 408.626 7.338 30 30 HKEC CCCCCCCCCCCCCCCCCCc1c(C)cccc1S(=O)(=O)O 201178304 BBFWQWGJZIJCCT-UHFFFAOYSA-N 424.691 8.046 30 30 HKEC CCCCCCCCCCCC(=O)OC[C@H](CCCCCC)CCCCCCCC 100302621 KMUBFTBPGVULKC-HHHXNRCGSA-N 424.754 9.788 30 30 HKEC CCCCCCCCOC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC 103823349 ZMAFZZRHIFKNLZ-MBWFWJJQSA-N 410.683 7.898 30 30 HKEC O=C(/C=C/OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1 3120417 MOWYLWTVXRQMBM-AATRIKPKSA-N 406.253 5.417 30 30 HKEC CCCCCCCCCCCC[S@+](CC)CCC(=O)OC[C@H](CC)CCCC 111879910 RTRRBPLRQRFEMZ-UFHPHHKVSA-N 415.748 7.695 30 30 HKEC CC(C)=CCC[C@@]1(C)C=Cc2c(O)c(C(=O)/C=C/c3cc(O)ccc3O)cc(O)c2O1 14713347 OFVKCCFSBLYGGS-VQEXNLMWSA-N 422.477 5.316 30 30 HKEC C=CCn1c(SCc2ccc(F)cc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 4288394 HTWCUDUELZVOLJ-CYBMUJFWSA-N 400.544 5.200 30 30 HKEC COc1ccc(C(=O)/C=C/OC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 1041257 IYGXLYBPHMZLFD-VOTSOKGWSA-N 418.289 5.286 30 30 HKEC FC(F)(c1cccs1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1cccs1 100115219 NHUXUDLCUFGMIW-UHFFFAOYSA-N 416.305 6.599 30 30 HKEC CC(=O)C(=CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccccc1 2265279820 JCYIJPAPNBJPKU-UHFFFAOYSA-N 416.321 5.248 30 30 HKEC Cc1cc(C)c(CSCCNC2=CC(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)c(C)c1 4338109 WTVUFHQLIBDFOK-QFIPXVFZSA-N 422.638 5.531 30 30 HKEC CCCCCCCCCCCCCCCCCCCCCC1=NCCN1CCO 104798912 AUIGAEZZCRTNFC-UHFFFAOYSA-N 408.715 7.515 30 30 HKEC COc1ccc(Oc2cccc3c2C(=O)C(=Cc2cccs2)[C@@H]3c2ccccc2)cc1 2265276230 YXCOMKFCEGHIGD-RUZDIDTESA-N 424.521 6.961 30 30 HKEC CCCCCCCCCCCCCCCCCC1=NCCN1CCOCCC(=O)O 100307637 AYCJBRAHGLZCEK-UHFFFAOYSA-N 424.670 6.453 30 30 HKEC CCCCCCCCCOC(=O)c1ccccc1C(=O)OC[C@@H](C)CC[C@@H](C)CC 111897949 NTBVTZQYXKJYNJ-VXKWHMMOSA-N 418.618 7.213 30 30 HKEC COc1ccc(N=Cc2c(Oc3cccc(C(F)(F)F)c3)n(C)c3ccccc23)cc1 254290691 VNLPZOYKALLXAB-UHFFFAOYSA-N 424.422 6.749 30 30 HKEC CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)n1 32131267 IHVPAVRHNZFQKC-SIXWZSSISA-N 417.292 5.573 30 30 HKEC COc1ccc(C=CC(=O)c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)c(OC)c1 2265259423 KMPULMSHNFVSPZ-UHFFFAOYSA-N 422.864 5.473 30 30 HKEC CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@@]45O[C@@H]4C(=O)CC[C@]5(C)[C@H]3CC[C@]12C 2265351337 DNHVTVKDKYLDFF-ACOANETMSA-N 400.647 6.808 30 30 HKEC CCCCCCCCCCCC[C@H](C(=O)OC[C@H](CC)CCCC)S(=O)(=O)O 141790111 CEHGEQDDLWJUBU-NHCUHLMSSA-N 420.656 6.313 30 30 HKEC CCCCCCCCCCCCSC(=S)Nc1ccc(Cl)c(Cl)c1 95723008 LVVDZUFMZJWFMN-UHFFFAOYSA-N 406.488 8.344 30 30 HKEC N/C(=N/OC(=O)Nc1cccc(Cl)c1)c1ccc(Oc2ccc(Cl)cc2)nc1 12369859 VMNWMKFYJYYUBL-UHFFFAOYSA-N 417.252 5.050 30 30 HKEC CCCCCCCCCC[C@@H](CCCCCCCC)COC(=O)CCCCCCC 111905509 BQICHPILIPUDHG-HHHXNRCGSA-N 424.754 9.788 30 30 HKEC COc1ccc([C@@H]2c3c(ccc4ccccc34)O[C@]23C(=O)C=Cc2ccccc23)cc1 1037984 PRBJHYKJHVJKNX-VSGBNLITSA-N 404.465 5.864 30 30 HKEC CCCCCCCCCCCC[C@H](C(=O)OC[C@@H](CC)CCCC)S(=O)(=O)O 141789718 CEHGEQDDLWJUBU-LEWJYISDSA-N 420.656 6.313 30 30 HKEC CC1(C)CC(=O)c2c(SCCOC(=O)c3ccccc3Cl)sc(C#N)c2C1 2142185 QDZYCSADDWYIOA-UHFFFAOYSA-N 419.955 5.377 30 30 HKEC CCCC[C@H](CC)Cn1c2ccccc2c2cc(B3OC(C)(C)C(C)(C)O3)ccc21 953012771 FJWSYCLXMVHHPL-IBGZPJMESA-N 405.391 6.310 30 30 HKEC CCCCCCCC(C)(C)c1ccc(Br)c(OCc2ccccc2)c1 100295845 JPPPFYCKRDSTOQ-UHFFFAOYSA-N 403.404 7.666 30 30 HKEC N#Cc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(F)cc2)cc1 1036336 OVTHMSTZRSFZLL-UHFFFAOYSA-N 400.331 5.761 30 30 HKEC CN(/N=C/c1cc(Cl)cc(Cl)c1O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] 4322930 QDNVISPPELMUHY-QPSGOUHRSA-N 408.163 5.096 30 30 HKEC CCCCCCCCCCCCCCCC(=O)O[C@@H](C)CCCCCCCCCC 141682754 HNCRVQQZTFZRAI-MHZLTWQESA-N 424.754 9.930 30 30 HKEC CCCCCCCCCCCCCCCCCC(=O)N(CCNCC)OC(C)=O 223555224 DDRQUHNAMZNUOJ-UHFFFAOYSA-N 412.659 6.164 30 30 HKEC Cc1ccc(-c2nc(Cl)cc3cc(-c4ccc(CN(C)C)cc4)ccc23)cc1C#N 953069126 OQFKQZCQOLWIGT-UHFFFAOYSA-N 411.936 6.464 30 30 HKEC O=C1C(=Cc2cccc(F)c2)S[C@@H]2c3ccccc3C(=O)N2Cc2sccc21 2265279726 BUKSIAVMUUFROA-JOCHJYFZSA-N 407.491 5.512 30 30 HKEC O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(F)cc(C(F)(F)F)c1 139675700 FICBYKXZTPDXNO-UHFFFAOYSA-N 419.218 6.134 30 30 HKEC CCCCCCCCCCCCCCCCCCNC(=O)N(CCO)CCO 100309120 PWTLFNDBSYUVAY-UHFFFAOYSA-N 400.648 5.244 30 30 HKEC C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCC 111875782 NWCXWRNETRHMRW-UHFFFAOYSA-N 408.711 9.318 30 30 HKEC CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(CC)CC 111903763 CTIVIGXPNJJUKF-UHFFFAOYSA-O 411.739 7.241 30 30 HKEC O=C(C=Cc1ccc2c(c1)OCO2)c1ccc(OC(=O)c2ccccc2Cl)cc1 2265279552 PGRDUFQJKBSYGQ-UHFFFAOYSA-N 406.821 5.184 30 30 HKEC N#CCCc1c(Br)ccc(OCc2ccccc2)c1OCc1ccccc1 3046219 QBYDTXBTJQRVSY-UHFFFAOYSA-N 422.322 6.063 30 30 HKEC COc1ccc([C@@H]2c3c(ccc4ccccc34)O[C@@]23C(=O)C=Cc2ccccc23)cc1 1037982 PRBJHYKJHVJKNX-IZLXSDGUSA-N 404.465 5.864 30 30 HKEC Cc1cc(C)c(C#N)c(S[C@H](C(=O)Nc2cccc(C)c2C)c2ccccc2)n1 1042448 GKNLIUFFPWCWOC-QFIPXVFZSA-N 401.535 5.659 30 30 HKEC CCCCCCCCCc1ccccc1Nc1ccccc1CCCCCCCCC 100048697 DMLQDPIAVJTTKJ-UHFFFAOYSA-N 421.713 10.016 30 30 HKEC O=C1C(=NNc2c(Cl)cc(Cl)cc2Cl)c2ccccc2N1c1ccccc1 2265276318 RTKSTDFHIIUDFR-UHFFFAOYSA-N 416.695 6.141 30 30 HKEC COc1ccc([C@@H]2C3=C(C[C@H](c4cccc5ccccc45)CC3=O)OC(=N)[C@@H]2C#N)cc1 222274660 KDIQGUBFKFJMJO-KPCPBYSCSA-N 422.484 5.480 30 30 HKEC C[C@@H](c1ccc2c(c1)CCO2)N1CC[C@@H](C(C#N)(c2ccccc2)c2ccccc2)C1 263584244 NPYLNMONSZSLSP-HFZDXXHNSA-N 408.545 5.514 30 30 HKEC CO/N=C(\C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1ccco1 8648624 YHNPDGMKCFKVQX-ODLFYWEKSA-N 417.459 5.503 30 30 HKEC CCCCCCCCCCCCCC[C@@H](C)O[S@@](=O)(=S)c1ccc(C)cc1 100305428 SQJMTGSTKFQQEW-AJTFRIOCSA-N 412.705 7.512 30 30 HKEC CCCCCCCCOC(=O)C[C@H](C)CC(C)(C)C(=O)OCCCCCCCC 103841451 PWGKFKFFANDJNJ-QFIPXVFZSA-N 412.655 7.236 30 30 HKEC CCCCCCCCCCCCCC#CCCCCCCCCCCCCCC 103841913 JYLPUGDQADDKAY-UHFFFAOYSA-N 404.767 10.782 30 30 HKEC FC(F)(F)C(F)(F)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C(F)(F)C1(F)F 100424667 KEDSBJOHAWJRQU-ZCFIWIBFSA-N 416.055 5.014 30 30 HKEC C[C@H]1C[C@H](c2ncccc2/N=C(/O)SCc2ccc(C(C)(C)C)cc2)CC[C@H]1C 33754936 DFKWICSTUMWXJN-WSTZPKSXSA-N 410.627 7.398 30 30 HKEC O=C1Nc2ccccc2[C@H]1Cc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1 1045522 SHQKYUAAGDCTNR-LLXCYVELSA-N 411.288 5.728 30 30 HKEC C=CCn1c(=S)sc2c(Sc3nnc(-c4ccc(Cl)cc4)o3)ncnc21 8637003 PPEFKJIXEFORTN-UHFFFAOYSA-N 419.944 5.263 30 30 HKEC C=CCO[C@@H](CCCCCCCCCCCCCC)COC[C@H]1COC(C)(C)O1 140438792 DFKFAFUWZHXTMG-ZEQRLZLVSA-N 412.655 6.817 30 30 HKEC C=C[C@](C)(CCC=C(C)C)O[C@@H](CCc1ccccc1)O[C@@](C)(C=C)CCC=C(C)C 256071176 AKQBPDWFCDLKKL-HNJRQWSBSA-N 424.669 8.361 30 30 HKEC CCCCCCCCCCCCCCCCCC(=O)N[C@H](CC)[C@H]1CNCCO1 100099190 XYWSSNMGNYKBJV-DNQXCXABSA-N 410.687 6.131 30 30 HKEC O=C(ON=Cc1cc([N+](=O)[O-])ccc1SC1CCCCC1)c1ccc(Cl)cc1 252635691 WZLQERPUFVACNE-UHFFFAOYSA-N 418.902 5.864 30 30 HKEC O=C1C=C(SCC(=O)c2ccc([N+](=O)[O-])cc2)S[C@H](c2ccccc2Cl)C1 1038332 XBNSYGBTXQTEMH-SFHVURJKSA-N 419.911 5.453 30 30 HKEC CCCCCCCCCC[C@H](COC[C@H]1COC(C)(C)O1)OCc1ccccc1 196350148 VGONEZIAWRPKDA-RPWUZVMVSA-N 406.607 6.271 30 30 HKEC CCCCCCCCCCCC[C@@H](C(=O)OC[C@H](CC)CCCC)S(=O)(=O)O 141789907 CEHGEQDDLWJUBU-RTWAWAEBSA-N 420.656 6.313 30 30 HKEC O=C(c1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1)c1ccc2c(c1)CCC2 4344522 JQKRCJUCKRJTCC-LGJNPRDNSA-N 410.300 6.169 30 30 HKEC COc1ccc([C@H]2c3c(ccc4ccccc34)O[C@@]23C(=O)C=Cc2ccccc23)cc1 1037981 PRBJHYKJHVJKNX-NSOVKSMOSA-N 404.465 5.864 30 30 HKEC C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccc2ncccc2c1 1040293 CPCMROAZRQREMR-UHFFFAOYSA-N 420.925 5.308 30 30 HKEC C/C(=N\OC(=O)c1ccc(Cl)cc1)c1csc(COc2ccc(Cl)cc2)n1 12369738 NPYJDPHYXRARHS-FSJBWODESA-N 421.305 5.610 30 30 HKEC O=C(C=Cc1ccc(F)cc1)c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1 2265279649 MPQDMGZYSBFNAO-UHFFFAOYSA-N 416.857 5.143 30 30 HKEC CC(=O)Nc1cc(NCc2ccccc2)ccc1/N=N/c1ccc([N+](=O)[O-])cc1C#N 33611071 IHUXCIGEFFMBFE-CYYJNZCTSA-N 414.425 5.452 30 30 HKEC CCCCCCCC[C@H](CCCCCCCCCOC(C)=O)OS(=O)(=O)O 100298677 WGSSXAXPQCFBQD-HXUWFJFHSA-N 408.601 5.609 30 30 HKEC CCOC(=O)CSc1nc2sccn2c1/C=N/c1cc(Cl)cc(Cl)c1 12369863 UIFNKJBDEHFZIC-UFWORHAWSA-N 414.339 5.108 30 30 HKEC CC(=O)N(Br)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 217345760 OAIVBRUIBIAHIC-PXQJOHHUSA-N 408.380 5.045 30 30 HKEC O=C(C=CNc1ccc(Cl)cc1F)c1ccccc1OCc1ccc(Cl)cc1 2265279078 QHNCOTYHMHVUKA-UHFFFAOYSA-N 416.279 6.520 30 30 HKEC CCCCCCCCCC[C@@H](CCCCCCCC)COC(=O)[C@@H]1CCC(=O)N1 111871628 HQWLBRJUMWPIOA-PKTZIBPZSA-N 409.655 6.706 30 30 HKEC O=C(ON(OCc1ccccc1)C(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1 142660668 NYSXZMSSYAVFDK-UHFFFAOYSA-N 415.367 5.051 30 30 HKEC O=C(Oc1ccc(C=Nc2cccc(C(F)(F)F)c2)cc1)c1ccc([N+](=O)[O-])cc1 254304980 XZOPBDDXLRWNAI-UHFFFAOYSA-N 414.339 5.583 30 30 HKEC C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@H]2[C@@H](C)CCCC(C)(C)O 96029743 JWUBBDSIWDLEOM-LBDKUTIGSA-N 400.647 6.734 30 30 HKEC CCCCCCCC[Sn](CC)(CC)CCCCCCCC 196207091 MNJUXQIYWVMUHY-UHFFFAOYSA-N 403.283 8.196 30 30 HKEC CCCCCCCCCCCCCCCCCC[N+](C)(C)[C@@H](CC)c1ccccc1 100128279 IBXJDVJDMGTRSE-LJAQVGFWSA-N 416.758 9.476 30 30 HKEC COc1cc(Br)cc(/C=N/CCSCc2ccccc2Cl)c1O 4390636 SXCALGSJCKYXPG-KEBDBYFISA-N 414.752 5.169 30 30 HKEC CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)n1 39344006 IHVPAVRHNZFQKC-OGWOLHLISA-N 417.292 5.573 30 30 HKEC c1ccc(/N=N/C(=N\Nc2ccc(/N=N/c3ccccc3)cc2)c2ccccc2)cc1 95871182 XTIPSUJKQCQPBH-ASKGLZBISA-N 404.477 7.660 30 30 HKEC CCCCCCCCCCCCCCCCOC[C@@H](COC(C)=O)OC(C)=O 85809259 RNBQLCHIPDBXCF-QHCPKHFHSA-N 400.600 5.979 30 30 HKEC Fc1cccc(Cl)c1CON=Cc1cnc(N2CCC(C(F)(F)F)CC2)s1 1082838532 FDMOXAAYDLRKGH-UHFFFAOYSA-N 421.847 5.265 30 30 HKEC COc1cc(C(F)(F)F)nc2ccc(C#CCOC(=O)c3ccccc3Cl)cc12 8648517 SXIJBTFBPQCOSD-UHFFFAOYSA-N 419.786 5.124 30 30 HKEC FC(F)(F)c1ccc(CSc2ncc(C(F)(F)F)cc2C(F)(F)F)cc1 95703749 CVBCTYARSKBIAB-UHFFFAOYSA-N 405.285 6.430 30 30 HKEC CC(C)(C)c1ccc(C(=O)Oc2ccc(N=Cc3cccc([N+](=O)[O-])c3)cc2)cc1 254393424 JVZLYQFRRGLPON-UHFFFAOYSA-N 402.450 5.862 30 30 HKEC C=CCSc1nc(C=Cc2ccc(C)cc2)cc(C=Cc2ccc(C)cc2)c1C#N 2265276268 IFMMVWQOIWFLGJ-UHFFFAOYSA-N 408.570 7.189 30 30 HKEC Brc1ccc(-c2nc3sccn3c2C=NOCc2ccccc2)cc1 725274110 OQLHEHAUISMQAE-UHFFFAOYSA-N 412.312 5.376 30 30 HKEC Cc1c(C#N)c(Sc2nnc(-c3cc(Cl)cc(Cl)c3)[nH]2)nc2ccccc12 12370043 MSIXGWWBTKPBSJ-UHFFFAOYSA-N 412.305 5.658 30 30 HKEC Cc1onc(-c2ccccc2)c1C(=O)ON=C(Cc1ccccc1)Cc1ccccc1 4322351 PJUWQHQHWGDBHU-UHFFFAOYSA-N 410.473 5.648 30 30 HKEC COc1cc(/C=N/c2c(C)cc(C)cc2C)ccc1OC(=O)c1ccc(Cl)cc1 3045821 QUNUXLPLRIYAMT-VULFUBBASA-N 407.897 6.244 30 30 HKEC C=C1S/C(=N\c2cc(C)c(C)c(C)c2)N(C(=O)c2c(F)cccc2F)C1(C)C 3046290 OWXQFHCSSWYJJS-DAFNUICNSA-N 400.494 6.059 30 30 HKEC O=C1C(=Cc2cccc(F)c2)S[C@H]2c3ccccc3C(=O)N2Cc2sccc21 2265279727 BUKSIAVMUUFROA-QFIPXVFZSA-N 407.491 5.512 30 30 HKEC C/C(=N/OC(=O)c1ccc([N+](=O)[O-])cc1)c1cc(C(C)(C)C)cc2c1CCC2(C)C 4300841 XJILGALUFODUSW-MYYYXRDXSA-N 408.498 5.697 30 30 HKEC CCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(Cl)c(Cl)c1 100338736 SIIGVROYKMLTGO-UHFFFAOYSA-N 401.486 8.271 30 30 HKEC CCCCc1ccc(NC(=O)CSc2ccccc2N=Cc2ccccc2O)cc1 254672504 ILVBHHBDOIUACM-UHFFFAOYSA-N 418.562 6.216 30 30 HKEC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc2[nH]cc(C#N)c2c1 1047169 WHSJCRKYFAPOJB-UHFFFAOYSA-N 411.248 5.562 30 30 HKEC C/C(=N\OC(=O)c1ccc(C(F)(F)F)cc1)c1sc2ccc(Cl)cc2c1C 4365629 NZPDVPQLACBJLZ-BHGWPJFGSA-N 411.832 6.463 30 30 HKEC FC(F)(F)c1cc(/C=N/Nc2ccc(-c3csnn3)cc2)cc(C(F)(F)F)c1 12368867 WODJPMQIINGDEZ-KTZMUZOWSA-N 416.350 5.689 30 30 HKEC CCCCCCCC[C@H](CCC)c1ccccc1/N=N/c1c(O)ccc2ccccc12 111886626 SWVUBOSDXDEFSY-RDGOZCQJSA-N 416.609 9.595 30 30 HKEC COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2cccs2)s1 1032518 REMYDQLYPVFYDL-FQEVSTJZSA-N 413.564 5.254 30 30 HKEC CSc1sc(C(=O)NCc2cccs2)c(-c2ccc(Cl)cc2)c1C#N 1037460 MVJZYSWRTVNWOD-UHFFFAOYSA-N 404.969 5.654 30 30 HKEC CCCC[C@@H](CC)Cn1c(O)c(/N=N/c2ccccc2[N+](=O)[O-])c(C)c(C#N)c1=O 299803336 JPHFTJOCDPFXGY-XGBCSFPLSA-N 411.462 5.274 30 30 HKEC C[C@H]1C/C(=N\Nc2cc(Cl)cc(Cl)c2)c2cc(Cl)ccc2S1(=O)=O 4709696 JKZUUJXTVGAFAO-LYAFNNHQSA-N 403.718 5.029 30 30 HKEC N#Cc1c(SCC(=O)c2ccc(Cl)cc2)nc2c(c1-c1cccs1)CCCC2 12369944 VHODRXFKMWYIJQ-UHFFFAOYSA-N 424.978 6.189 30 30 HKEC CCCCCCCC[C@H]1O[C@H]1CCCCCCCC(=O)OCCCCCC(C)C 100299996 ABXXXZLVKKIAGK-RPBOFIJWSA-N 410.683 7.995 30 30 HKEC C=CC(=O)OCC[N+](C)(C)Cc1ccc(CCCCCCCCCCCC)cc1 111902093 NTLQHCUTTXNOIA-UHFFFAOYSA-N 402.643 6.456 30 30 HKEC CCCCCCCCCCCCCCCCS(=O)(=O)Nc1cccc2cc[nH]c12 103849137 HLHGMCHARQAMND-UHFFFAOYSA-N 420.663 7.391 30 30 HKEC C=CCn1c(Sc2ncnc3c2sc(=S)n3CC=C)nnc1-c1ccccc1 1034595 YSTDOBGZAXIQNR-UHFFFAOYSA-N 424.580 5.004 30 30 HKEC COc1ccc(S(=O)(=O)Oc2ccc(N=Cc3cccc4ccccc34)cc2)cc1 252638186 XZVIRAPTVAJNBJ-UHFFFAOYSA-N 417.486 5.367 30 30 HKEC CC(C)[C@@H](C(=O)O[C@@H](C#N)c1ccc(Oc2ccccc2)cc1)c1ccc(Cl)cc1 5442661 MKLAMBQQMOQHPH-BJKOFHAPSA-N 419.908 6.680 30 30 HKEC in-vitro CC1=C(C)C(=O)C(CC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)=CC1=O 85646736 UOKPAMDGYUZMNC-RJGXRXQPSA-N 416.690 8.256 30 30 HKEC CCCCCCCC/C=C\CCCCCCCC(=O)OCC[C@@H](C)CC(C)(C)C 111903804 NDUUAOMVVPFOQX-KMAVEXBHSA-N 408.711 9.030 30 30 HKEC CCCCCCCCCC[C@H](CCCCCCCC)COC(=O)CCCCCC 111905521 CJSAUJNKQOIYJQ-SANMLTNESA-N 410.727 9.398 30 30 HKEC CCCCCCCCCC[C@H](CCCCCCCC)COC(=O)CCCCCCC 111905511 BQICHPILIPUDHG-MHZLTWQESA-N 424.754 9.788 30 30 HKEC O=C1C(=Cc2ccc(-c3ccc(C(F)(F)F)cc3[N+](=O)[O-])o2)C(=O)c2ccccc21 1043620 HZOLMFJGBPFHKM-UHFFFAOYSA-N 413.307 5.336 30 30 HKEC CN1/C(=C/C=C/C(=O)/C=C/C=C2/N(C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21 39440205 HZUFBYIUVZFXLT-TXHIJROXSA-N 424.588 6.291 30 30 HKEC CCCCCCCCCCOc1ccc(-c2ncc(-c3ccc(O)cc3)cn2)cc1 100090162 ATEHZTMZNIQFOW-UHFFFAOYSA-N 404.554 7.036 30 30 HKEC C=CCO[C@H](CCCCCCCCCCCCCC)COC[C@@H]1COC(C)(C)O1 140438620 DFKFAFUWZHXTMG-DNQXCXABSA-N 412.655 6.817 30 30 HKEC CCCCCCCCCCCCCCCC(=O)O[C@H](C)CCCCCCCCCC 141682946 HNCRVQQZTFZRAI-HHHXNRCGSA-N 424.754 9.930 30 30 HKEC Fc1cccc(Cl)c1CN(/N=C/c1cc(Br)cs1)c1ccccc1 8626692 JWVPFUSRQAZQNZ-LSHDLFTRSA-N 423.738 6.344 30 30 HKEC N#CCCN(CCCc1ccccc1)c1ccc(/N=N/c2ncc([N+](=O)[O-])s2)cc1 111488310 FOQLIEMCOIMRME-OCOZRVBESA-N 420.498 5.820 30 30 HKEC Cc1c(C(=O)C=Cc2c(C(F)(F)F)nn(C)c2Cl)c(Cl)nc2ccccc12 2265276442 WDMARQNDPCQHBO-UHFFFAOYSA-N 414.214 5.498 30 30 HKEC CCCCCCCCCCCCCCCCCC(=O)CCCCCCCC(=O)OC 137144939 CPXVTKNQCMDWFS-UHFFFAOYSA-N 424.710 8.721 30 30 HKEC COc1ccc(C(=O)ON=C(c2ccccc2)[C@H]2C[C@@H]2c2ccc(OC)cc2)cc1 254287977 JCTNEVXAUVWPEL-PKTZIBPZSA-N 401.462 5.069 30 30 HKEC CCCCCCCCCCCCSC(=S)c1c(C)nn(-c2ccccc2)c1O 100384555 GTYNBBMBURKOHS-UHFFFAOYSA-N 418.672 7.216 30 30 HKEC CSc1sc(Cl)c2c1/C(=N/OCC(=O)Nc1ccccc1)CC(C)(C)C2 4361714 FGIUUJPIYXCANA-HYARGMPZSA-N 408.976 5.455 30 30 HKEC Cc1nc(-c2c(Cl)cc(C(F)(F)F)cc2Cl)sc1C(=O)/C=C/N(C)C 1043855 XXKHALZUPWIFMA-SNAWJCMRSA-N 409.260 5.702 30 30 HKEC N#Cc1ccc(C=Cc2nc3ccccc3n2Cc2ccc(Cl)c(Cl)c2)cc1 2265278857 HGIPDXVPKVVTFE-UHFFFAOYSA-N 404.300 6.433 30 30 HKEC CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 2265351965 VUCDSTCRVYGRSG-QUDGCSORSA-N 400.647 6.568 30 30 HKEC C=C1S/C(=N\c2ccccc2Cl)N(C(=O)c2ccc([N+](=O)[O-])cc2)C1(C)C 4323780 XLDXATQMOFKICR-UZYVYHOESA-N 401.875 5.417 30 30 HKEC CS/C(=N/C(=O)c1c(Cl)cccc1Cl)NNc1ccccc1C(F)(F)F 8618038 SNVUBWQBEFGQJJ-UHFFFAOYSA-N 422.259 5.488 30 30 HKEC C=CCc1ccc(O)c(-c2cc(CC=C)cc([C@@H]3C=C(C)CC[C@H]3C(C)C)c2O)c1 14658169 QIWQHZQTBNPZSG-XZOQPEGZSA-N 402.578 7.318 30 30 HKEC biogenic,in-vitro C=CCC[C@](CC/C=C/C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1542033307 QIYOKRWMCMTSLV-MLQZBXHFSA-N 419.521 5.671 30 30 HKEC Cc1ccsc1C=Cc1nc2c(c(-c3ccccc3F)c1C#N)C(=O)c1ccccc1-2 2265279154 UHDXVOVDRMPIRL-UHFFFAOYSA-N 422.484 6.511 30 30 HKEC CN(Cc1ccccc1)c1ccc2c(C(C)(C)C#N)cn(C(=O)OC(C)(C)C)c2c1 95936813 QVTKDIXKZMREDD-UHFFFAOYSA-N 403.526 5.862 30 30 HKEC C/C(=N\N=C(/N)SCc1c(Cl)cccc1Cl)c1ccc(Cl)c(Cl)c1 8626644 UHEHYBRDVZTNJC-LSFURLLWSA-N 421.180 6.272 30 30 HKEC C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CCC[C@H](C)CO 148269303 UZHJNFDLHNKRIM-XVNZTLKOSA-N 400.647 6.591 30 30 HKEC CC1(C)[C@H](C(=O)O[C@@H](C#N)c2cccc(Oc3ccccc3)c2)[C@@]12C=Cc1ccccc12 11678720 CWUDZUQQZDXUHF-VBOOUTDYSA-N 421.496 6.208 30 30 HKEC in-man O=C(CC=NOCc1c(Cl)cccc1Cl)c1cnc(-c2ccccc2)s1 254822559 KNPLWQIDOMNDFF-UHFFFAOYSA-N 405.306 5.892 30 30 HKEC C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)/C=C/[C@@H](O)C2CC2)C[C@H](O)C[C@@H]1O 65731407 LWQQLNNNIPYSNX-CINDMXQASA-N 412.614 5.091 30 30 HKEC CCCCCCCCc1ccc(N(CC)c2ccc(CCCCCCCC)cc2)cc1 111397129 SCZZLKXIDKQDDI-UHFFFAOYSA-N 421.713 9.651 30 30 HKEC CCCCCCCCCCCCC1C(C(=O)OCC)=C(C)NC(C)=C1C(=O)OCC 100104196 QZOZGQPSGHHVSP-UHFFFAOYSA-N 421.622 6.191 30 30 HKEC O=C(NC(Nc1ccc(F)c(Cl)c1)(C(F)(F)F)C(F)(F)F)c1ccccc1 3138652 DUSDEDSVUQBGLB-UHFFFAOYSA-N 414.708 5.142 30 30 HKEC CC(=NOCc1cccc(C(F)(F)F)c1)c1sc2nc3ccccc3n2c1C 254804388 YZQAJVWVORLJFU-UHFFFAOYSA-N 403.429 5.817 30 30 HKEC CC1(C)[C@@H](C(=O)O[C@@H](C#N)c2ccc(Oc3ccccc3)cc2)[C@@H]1C=C(Cl)Cl 31361193 NGALOHODGJDMHA-CMKODMSKSA-N 416.304 6.178 30 30 HKEC N/C(=N/OC(=O)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F)c1cccs1 12369158 MXFGKFQQJMMQHR-UHFFFAOYSA-N 414.792 5.158 30 30 HKEC Clc1ccccc1Sc1ccccc1[S+](c1ccccc1)c1ccccc1 33606302 GQYNDKCWRPHKFU-UHFFFAOYSA-N 405.995 7.587 30 30 HKEC CCCCCCCC(C)(C)c1cc(O)c2cc(Cc3ccccc3O)c(=O)oc2c1 95577441 YNWOMOUVWNKICO-UHFFFAOYSA-N 408.538 6.433 30 30 HKEC CCCCCCCCc1ccc2c(c1)Sc1cc(CCCCCCCC)ccc1N2 100049607 STGFANHLXUILNY-UHFFFAOYSA-N 423.710 9.701 30 30 HKEC CCCCCCCCCc1ccc(Nc2ccc(CCCCCCCCC)cc2)cc1 111398740 FCQAFXHLHBGGSK-UHFFFAOYSA-N 421.713 10.016 30 30 HKEC N#Cc1c(-c2ccc(Cl)cc2)cn(Cc2ccc(F)cc2)c1N=Cc1ccccc1 263627916 YFADLBDNTDZKLP-UHFFFAOYSA-N 413.883 6.618 30 30 HKEC CC[C@](C#N)(c1ccccc1)c1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1 2143986 ZXLQTUBNYVGHST-HEMYWOPUSA-N 409.316 6.669 30 30 HKEC CCCCCCCCCCCCS[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O 95660843 IOZCWAPNTISCKP-HXUWFJFHSA-N 410.023 6.626 30 30 HKEC CCCCCCCC/C=C\CCCCCCCCOC(=O)c1ccc(N(C)C)cc1 103833158 ASPXCBNJTYMHMF-QXMHVHEDSA-N 415.662 7.947 30 30 HKEC CC[Si](C)(C)C#CC(=C=C(C[Si](C)(C)CC)[Si](C)(C)CC)[Si](C)(C)CC 195798041 BDIPUZRCNPTSJI-UHFFFAOYSA-N 422.954 7.972 30 30 HKEC C/C(=N\Nc1cc(C(F)(F)F)ccn1)c1ccc(Oc2ncc([N+](=O)[O-])s2)cc1 12369980 MYMGBZYVXYUOAG-AUEPDCJTSA-N 423.376 5.094 30 30 HKEC CCCCCCCCCCCCc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 140573219 SSZBGXXIWUGPNH-UHFFFAOYSA-N 415.643 7.259 30 30 HKEC CCCCCCCCOP(=O)(OCCCCCCCC)OP(=O)(O)O 100121708 VELFFNYFZHVFNA-UHFFFAOYSA-N 402.405 5.958 30 30 HKEC O=C1/C(=C/c2ccc(C(F)(F)F)cc2)CCC/C1=C\c1ccc(C(F)(F)F)cc1 4709558 HQWXBYVYIALXBO-UNZYHPAISA-N 410.357 6.944 30 30 HKEC C=CC[N+]1([C@@H](C)Cc2ccccc2)CC[N+](CC=C)([C@@H](C)Cc2ccccc2)CC1 5763165 LTCOXELCMNSRES-DQXSBBCTSA-N 404.642 5.268 30 30 HKEC CCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1 137717448 YNRRTPABOFSPNN-UHFFFAOYSA-N 410.664 7.737 30 30 HKEC O=C(CC=NOCc1ccc(F)cc1Cl)c1cnc(-c2ccc(Cl)cc2)s1 254842303 CFTNQABKSRONNL-UHFFFAOYSA-N 423.296 6.031 30 30 HKEC C=CCNc1nc(SCc2ccc(Cl)cc2)nc2sc3c(c12)CCN(C)C3 20432200 FMDKARSYEWMFMR-UHFFFAOYSA-N 417.003 5.223 30 30 HKEC C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C[C@@H](O)C[C@H]1O 33358883 OFHCOWSQAMBJIW-SJPBCETESA-N 400.647 6.590 30 30 HKEC CCCCCCCCCCCCCOCOCCCCCCCCCCCCC 111415996 HUORXJRUKHMTDN-UHFFFAOYSA-N 412.743 9.599 30 30 HKEC Cc1ccc(S(=O)(=O)N/N=C2/CCCCCCCCCC[C@H]2CCC#N)cc1 4336178 QVQKFTJVKOLAPM-HNWIBAKRSA-N 403.592 5.464 30 30 HKEC CCCCCCCCCCCCCOc1ccc(N2CCS(=O)(=O)CC2)cc1 100027012 SXNRGLLAZQWRAR-UHFFFAOYSA-N 409.636 5.611 30 30 HKEC Cc1ccc(S(=O)(=O)N/N=C2/CCCCCCCCCC[C@@H]2CCC#N)cc1 4336177 QVQKFTJVKOLAPM-ZGKFLROHSA-N 403.592 5.464 30 30 HKEC C[C@]12CC[C@@H]3[C@@H](CC4=Nc5ccccc5SC5=C4[C@]3(C)CCC5=O)[C@H]1CCC2=O 2265351888 LTWVHACDHFDERV-MZOCUTNMSA-N 405.563 5.903 30 30 HKEC CCS[C@]1(SC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 4214473 DXEXNWDGDYUITL-FXSSSKFRSA-N 410.620 5.170 30 30 HKEC biogenic,world CCCC[C@H](CC)COC(=O)[C@H]1C[C@H]2O[C@H]2C[C@H]1C(=O)OC[C@@H](CC)CCCC 31555315 RRDGKBOYQLLJSW-PZENNZQWSA-N 410.595 5.299 30 30 HKEC CC1(C)C=Cc2cc(/C(N)=N/OC(=O)Nc3ccc(Cl)cc3Cl)ccc2O1 4362136 SAPKOLUSXCZYCN-UHFFFAOYSA-N 406.269 5.047 30 30 HKEC CCCCCCCCCCCCCCCCOCCOCCOS(=O)(=O)O 100062136 GYIFHEVPCLAVCQ-UHFFFAOYSA-N 410.617 5.320 30 30 HKEC COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C#CBr)OC 31555265 PAAJJNWRSCPYBM-LXHROKJGSA-N 403.360 5.292 30 30 HKEC Fc1ccc(N=Cc2ccc(OCc3ccc(Cl)cc3Cl)cc2)c(Cl)c1 252625857 QQQCFULEWUNLMN-UHFFFAOYSA-N 408.687 7.116 30 30 HKEC O[C@@H](Cc1ccccc1)c1ccc(C#Cc2ccc([C@H](O)Cc3ccccc3)cc2)cc1 32286272 RGSCNPXSACHTGQ-RNPORBBMSA-N 418.536 5.639 30 30 HKEC ON=C1CCCc2cnc(-c3ccc(OCc4ccc(C(F)(F)F)cc4)cc3)nc21 254702113 AQAVOAVBPYQIIX-UHFFFAOYSA-N 413.399 5.256 30 30 HKEC FC(F)(F)c1cc(C(F)(F)F)c2ccc(NN=CC=Cc3ccccc3)nc2n1 2265279055 JWUVYKHWSZQPBU-UHFFFAOYSA-N 410.321 5.779 30 30 HKEC Cc1cc(C)c(C#N)c(S[C@@H](C(=O)Nc2c(F)cccc2F)c2ccccc2)n1 1042444 UEBOZMBVJZOBAC-HXUWFJFHSA-N 409.461 5.320 30 30 HKEC CCCCN(CCC#N)c1ccc(/N=N/c2nc3ccc([N+](=O)[O-])cc3s2)cc1 111407872 BDHHMEVHKNSMLP-WCWDXBQESA-N 408.487 6.140 30 30 HKEC CCCCCCCCCCCC[S@+](CC)CCC(=O)OC[C@@H](CC)CCCC 111879905 RTRRBPLRQRFEMZ-RBJSKKJNSA-N 415.748 7.695 30 30 HKEC CCCCCCCCCCCCOC(=O)COc1ccc(C(=O)CC(C)=O)cc1 111899762 AKATWDMRLRLIRX-UHFFFAOYSA-N 404.547 5.691 30 30 HKEC Cc1cc(C(=O)C(F)(F)F)c(C)n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1 3126855 GVWPLRJHAKBKKA-UHFFFAOYSA-N 403.244 5.877 30 30 HKEC CCCCCCCCCCCCCCCC[C@@H](C[N+](C)(C)C)OP(=O)(O)O 43938889 YYCVMVGPNGDTSQ-NRFANRHFSA-O 408.584 6.042 30 30 HKEC C[C@@H]1C/C(=N\Nc2cc(Cl)cc(Cl)c2)c2cc(Cl)ccc2S1(=O)=O 4709693 JKZUUJXTVGAFAO-ZMFXLXOGSA-N 403.718 5.029 30 30 HKEC CCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2ccccc2c1 109296117 VTNGGKHMERMEIU-KTKRTIGZSA-N 408.626 8.783 30 30 HKEC Cc1cc(C)c(C#N)c(S[C@H](C(=O)Nc2ccc(C(C)C)cc2)c2ccccc2)n1 3135200 TVEXZXUDZDEVLX-QHCPKHFHSA-N 415.562 6.166 30 30 HKEC CCCCCCCCOC(=O)C[C@@H](C)CC(C)(C)C(=O)OCCCCCCCC 103841448 PWGKFKFFANDJNJ-JOCHJYFZSA-N 412.655 7.236 30 30 HKEC CCCCCCCCCCCC[N+](C)(C)CCSc1c(C)c(C)cc(C)c1C 111473218 ILJINGHTPLTDJO-UHFFFAOYSA-N 406.744 8.010 30 30 HKEC O=C(NCc1ccc(C(F)(F)F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 95742569 ZTSOMJAZCVBQKU-UHFFFAOYSA-N 415.255 5.673 30 30 HKEC CC(C)(C)OC(=O)N(Cc1ccccc1)[C@@H]1CC=C(B2OC(C)(C)C(C)(C)O2)CC1 202925771 DJSQYSGLSWBGLD-HXUWFJFHSA-N 413.367 5.534 30 30 HKEC C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)[C@@H](F)CCC(C)C 96341720 BULPIFATHWIAFY-KEIMXIEPSA-N 402.638 7.567 30 30 HKEC COc1cc(C(F)(F)F)nc2ccc(C#CCOC(=O)c3ccc(Cl)cc3)cc12 8648865 HDJAMCFPBOWHOM-UHFFFAOYSA-N 419.786 5.124 30 30 HKEC CCCCCCCCCCCCCCCCOC[C@H](COC(C)=O)OC(C)=O 59562274 RNBQLCHIPDBXCF-HSZRJFAPSA-N 400.600 5.979 30 30 HKEC biogenic CC(=NOCc1cccc(C(F)(F)F)c1)c1cccc(N2Cc3ccccc3C2)c1 254302775 DGYNESCKURYOLT-UHFFFAOYSA-N 410.439 6.166 30 30 HKEC Cn1nc(-c2ccccc2)c(C=NOCc2ccc(F)cc2)c1Sc1ccccc1 254713314 AEZUHFMRPXALCB-UHFFFAOYSA-N 417.509 5.928 30 30 HKEC C=C(C)C(=O)OCc1c(Cl)c(Cl)c(Cl)c(COC(=O)C(=C)C)c1Cl 5158252 XSMFIBMPIFMHOM-UHFFFAOYSA-N 412.096 5.539 30 30 HKEC CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC 100309370 ZKGRELFDBYFQAZ-UHFFFAOYSA-N 424.754 9.932 30 30 HKEC CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C 142463096 GUCDEFZGCOXDCC-UHFFFAOYSA-N 424.754 9.788 30 30 HKEC CCCCCCCCCCCCCCC/C=C/C(=O)N(CCNCC)OC(C)=O 223531959 KNONUTJJVKKOIE-FMQUCBEESA-N 410.643 5.940 30 30 HKEC Clc1cccc(Cl)c1CON=Cc1c(-c2ccccc2)nc2sccn12 254399328 RQNMCVYIDGRTGL-UHFFFAOYSA-N 402.306 5.920 30 30 HKEC CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 613821791 YIKKMWSQVKJCOP-GVJBCBSNSA-N 400.647 6.568 30 30 HKEC biogenic CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@H]4O[C@]45C[C@@H](O)CC[C@]5(C)[C@@H]3CC[C@]12C 2265351665 PRYIJAGAEJZDBO-KFFHQGLKSA-N 402.663 6.600 30 30 HKEC CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCC 100121789 SZHHTCPIUIMTIX-UHFFFAOYSA-N 424.754 9.932 30 30 HKEC C=CC[N+](CCCCCCCC/C=C\CCCCCCCC)(C[C@H](C)O)C[C@H](C)O 111906347 DCWUODGUDSFVIG-JGBBAMQYSA-N 424.734 6.788 30 30 HKEC C[C@]1(O)CC[C@H]2[C@H]3CC[C@@]4(C)CC(=O)/C(=C/c5ccccc5)C[C@@]4(C)[C@@H]3CC[C@@]21C 253497944 PKVGSSXTDXHOQC-QXCRQAAWSA-N 406.610 6.433 30 30 HKEC CCCCCCCCOc1ccc(-c2nccc(C=C(C(C)=O)C(=O)OC)n2)cc1 2265278783 FWVMZFRKMSMTKR-UHFFFAOYSA-N 410.514 5.028 30 30 HKEC O=C1/C(=C/c2ccc(F)cc2)CN(Cc2ccccc2)C/C1=C\c1ccc(F)cc1 20458352 AFHBQPKDEDQKJJ-HOFJZWJUSA-N 401.456 5.517 30 30 HKEC CN1CCc2nc(SCC=Cc3ccccc3)c(C#N)c(-c3cccs3)c2C1 2265279840 AFQBEHMUSAOLJJ-UHFFFAOYSA-N 403.576 5.475 30 30 HKEC CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@]45O[C@@H]4C(=O)CC[C@]5(C)[C@@H]3CC[C@]12C 2265351339 DNHVTVKDKYLDFF-GAUNHZEHSA-N 400.647 6.808 30 30 HKEC O=C(C=Cc1cccs1)c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1 2265279648 MNYBODJFHXUZJZ-UHFFFAOYSA-N 404.896 5.065 30 30 HKEC Cc1cccc(/C=C2\SC(=S)N(/N=C/c3ccc(Cl)cc3Cl)C2=O)c1 4377095 BZXLYTBCVHSHKB-YFEJRAKLSA-N 407.347 5.537 30 30 HKEC CCCCCCCCC(=O)O[C@@H](C)COC[C@@H](C)OC(=O)CCCCCCCC 139133620 CNGAXILPLMEUIP-SZPZYZBQSA-N 414.627 6.368 30 30 HKEC FC(F)(F)c1cc(/C=N/c2ccc(-c3csnn3)cc2)cc(C(F)(F)F)c1 1035033 IPPPCZSETLWYJJ-KTZMUZOWSA-N 401.335 5.993 30 30 HKEC Cc1onc(-c2ccccc2Cl)c1NC(=O)Nc1ccccc1SCCC#N 4322611 HSVXJNMABMMTKS-UHFFFAOYSA-N 412.902 5.953 30 30 HKEC CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257575191 VUCDSTCRVYGRSG-OOGKWPPASA-N 400.647 6.568 30 30 HKEC CCCCCCCC(=O)Nc1nnc(Sc2ccnc3cc(Cl)ccc23)s1 95722903 CFDHZENTBOCFPJ-UHFFFAOYSA-N 420.991 6.190 30 30 HKEC Clc1ccc(CON=Cc2c(-c3ccccc3)nc3sccn23)c(Cl)c1 254589156 FKGSSWUXTZESRV-UHFFFAOYSA-N 402.306 5.920 30 30 HKEC O=C(C=Cc1ccc(OC(=O)c2cccs2)cc1)c1ccc(Cl)c(Cl)c1 2265259432 SEXLPVQYJXAECC-UHFFFAOYSA-N 403.286 6.170 30 30 HKEC N#Cc1c(Cl)ncc2c1N(O)c1ccccc1[C@H]2OC(=O)c1cccc(Cl)c1 653354 IAPFUJGSKFXHBT-GOSISDBHSA-N 412.232 5.047 30 30 HKEC COC(=O)c1sccc1-c1ccc(C=NOCc2ccc(Cl)cc2Cl)o1 254295803 DPAXQIMKYKBABP-UHFFFAOYSA-N 410.278 5.652 30 30 HKEC C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc2c(c1O)C(=O)C[C@H](c1ccc(O)cc1O)O2 13888876 SUPRHWQIFJRUCQ-OYHNWAKOSA-N 424.493 5.307 30 30 HKEC biogenic CC(C)=CCC[C@]1(C)C=Cc2c(O)c(C(=O)/C=C/c3cc(O)ccc3O)cc(O)c2O1 14713344 OFVKCCFSBLYGGS-UVXPNCNTSA-N 422.477 5.316 30 30 HKEC CC1=NN(c2c(Cl)cc(C(F)(F)F)cc2Cl)C(=O)/C1=N\Nc1ccccc1 13469125 DOJBBZQGEUDZIU-OYKKKHCWSA-N 415.202 5.203 30 30 HKEC CCCCCCCC/C=C\CCCCCCCCOCCOCCOCCO 113700710 KGULFLCOPRYBEV-KTKRTIGZSA-N 400.644 6.066 30 30 HKEC CC(C)(C)Sc1ccc(C=NOCc2c(Cl)cccc2Cl)cc1[N+](=O)[O-] 254741934 RLFABYVZOYLBSZ-UHFFFAOYSA-N 413.326 6.343 30 30 HKEC Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)C=CNc1ccc(Cl)cc1Cl 2265279279 AXZVZOBRESMLMB-UHFFFAOYSA-N 423.752 6.887 30 30 HKEC CCCCCCCCCC[C@H](CCCCCCCC)COC(=O)[C@@H](CC)CCCC 111887977 ITPJXPXPEXDRLG-SVBPBHIXSA-N 424.754 9.644 30 30 HKEC O=C(O/N=N/OC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 604970870 VHMNTHMUAZBYRZ-BYYHNAKLSA-N 422.440 6.317 30 30 HKEC C=CCn1c(SCc2ccc(F)cc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 4288395 HTWCUDUELZVOLJ-ZDUSSCGKSA-N 400.544 5.200 30 30 HKEC CC(/C=N/OC(=O)c1c(F)cccc1F)=N\Nc1c(Cl)cc(Cl)cc1Cl 95626608 BLTQPBWKCZOXTK-LOIOVEMKSA-N 420.630 5.556 30 30 HKEC Clc1ccc(-c2cc(-c3csc(N/N=C/c4ccccc4)n3)on2)c(Cl)c1 12369804 ZUYPIRYKLDEATL-LSHDLFTRSA-N 415.305 6.218 30 30 HKEC Cc1onc(-c2c(Cl)cccc2Cl)c1/C=N/c1cc(Cl)cc(Cl)c1 3120473 JBWVTZMAVVRXOL-GZIVZEMBSA-N 400.092 7.014 30 30 HKEC CN1CC(=Cc2ccc(C(C)(C)C)cc2)C(=O)C(=Cc2ccc(C(C)(C)C)cc2)C1 2265259424 KNIUVCCZZZCRBA-UHFFFAOYSA-N 401.594 6.263 30 30 HKEC C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc2c(c1O)C(=O)C[C@H](c1ccc(O)cc1O)O2 597372 SUPRHWQIFJRUCQ-IVZQSRNASA-N 424.493 5.307 30 30 HKEC biogenic Cc1ccc(-c2nc3sccn3c2C=NOCc2ccc(C(C)(C)C)cc2)cc1 254703193 QERUAXCCVISAJM-UHFFFAOYSA-N 403.551 6.219 30 30 HKEC FC(F)(F)c1cc(/N=C/c2ccc(-c3cccs3)s2)cc(C(F)(F)F)c1 3119769 IVFICHFFPIFXNI-PGGKNCGUSA-N 405.388 7.265 30 30 HKEC CCOC(=O)/C(Sc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N)=C(/C)O 13122141 ZCMPNKMTFTUUSX-CJLVFECKSA-N 416.502 5.732 30 30 HKEC CCCCCCCCCOC(=O)c1ccccc1C(=O)OC[C@@H](C)CC[C@H](C)CC 111897952 NTBVTZQYXKJYNJ-YADHBBJMSA-N 418.618 7.213 30 30 HKEC COc1c(C(C)(C)C)cc(/N=C/c2ccccc2O)c(C)c1/N=C/c1ccccc1O 1033151 KTHZYTBGRBJNRG-DPCVLPDWSA-N 416.521 6.214 30 30 HKEC CCCCCCCCCCCCCCCC[C@@H](C(=O)OC(C)C)S(=O)(=O)O 111849911 XMGMNWKOBLYKGK-FQEVSTJZSA-N 406.629 6.066 30 30 HKEC FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2ccccc2[nH]1 252495700 OWSFKKRFFXNMMW-UHFFFAOYSA-N 418.181 5.461 30 30 HKEC CC/C(=N\OC(=O)c1cccc(C(F)(F)F)c1)c1ccc(-c2ccccc2F)cc1 13469133 ZYXODNSKHPZLDP-SGWCAAJKSA-N 415.386 6.483 30 30 HKEC C[C@]1(O)CC[C@@H]2[C@H]3CC[C@@]4(C)CC(=O)/C(=C/c5ccccc5)C[C@]4(C)[C@@H]3CC[C@@]21C 252428594 PKVGSSXTDXHOQC-XRBUUBHXSA-N 406.610 6.433 30 30 HKEC C=C1CCC(O)(O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@@H](O)C(C)C 38412309 NFHBXRSEDVUTCJ-XNKHRGSGSA-N 416.646 5.910 30 30 HKEC CCCCCCCCOC(=O)CCCCCCCCCC[C@H](O)CCCCCC 115324219 ASUSBOZIBYQNDS-RUZDIDTESA-N 412.699 8.122 30 30 HKEC CCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H]1CO1 103830713 MBJVZMPEPVSKAS-MUUNZHRXSA-N 408.755 10.158 30 30 HKEC CCCCCCCCCCCC[C@@H](C(=O)OC[C@@H](CC)CCCC)S(=O)(=O)O 141789513 CEHGEQDDLWJUBU-SFTDATJTSA-N 420.656 6.313 30 30 HKEC C=C(OC(C)=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 2265352120 ROLFIPWUUQNHMV-BTVAPOHRSA-N 400.559 5.574 30 30 HKEC Cc1c(/C=N/Nc2c(Cl)cc(Cl)cc2Cl)sc2ccc(Cl)cc12 4365933 OBXGJXRZRPFEFN-QPSGOUHRSA-N 404.149 7.269 30 30 HKEC Cc1ccc2c(c1)C(=Nc1ccc(F)cc1)C(=O)N2Cc1c(Cl)cccc1Cl 2265279002 SIKLZPJZHWEDIW-UHFFFAOYSA-N 413.279 6.109 30 30 HKEC CC(C)(C)c1ccc(NC(=O)CSc2nc(O)c(C#N)c(C3CCCCC3)n2)cc1 1043294 OLHLKONSFGSLGT-UHFFFAOYSA-N 424.570 5.130 30 30 HKEC CC(C)(C)OC(=O)N(Cc1ccccc1)[C@@H](C=O)Cc1ccc(-c2ccccc2)cc1 504659312 HKCWYRTYFJBGDC-RUZDIDTESA-N 415.533 5.901 30 30 HKEC N#Cc1cc(Cc2ccc3c(ccc4ccccc43)c2C#N)cc2c1ccc1ccccc12 3126348 IXJJCXATJSXNJM-UHFFFAOYSA-N 418.499 7.634 30 30 HKEC in-vitro Cn1nc(C(F)(F)F)c(C=Nc2ccc(F)cc2F)c1Sc1ccc(F)cc1 254473064 YBMBNGGQAMYYQP-UHFFFAOYSA-N 415.362 5.758 30 30 HKEC O=C(C=Cc1ccccc1)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 2265279784 UOYIJCNPGHBBEP-UHFFFAOYSA-N 403.787 6.442 30 30 HKEC CCCCCCCc1ccc(OC(=O)c2ccc(OC(=O)CCCCC)cc2)cc1 100297217 ZFRGBMGYFWSSJR-UHFFFAOYSA-N 410.554 6.904 30 30 HKEC CC(C)(C)OC(=O)N(Cc1ccccc1)[C@H]1CC=C(B2OC(C)(C)C(C)(C)O2)CC1 202925757 DJSQYSGLSWBGLD-FQEVSTJZSA-N 413.367 5.534 30 30 HKEC C/C(COc1ccc(Cl)cc1Cl)=N\OC(=O)c1c(-c2ccccc2)noc1C 8626514 PBCHHKGDVVJFSI-FSJBWODESA-N 419.264 5.569 30 30 HKEC Cc1c(/N=C/N(C(=O)c2ccccc2)c2cccc([N+](=O)[O-])c2C)cccc1[N+](=O)[O-] 8647954 QOKWZSXRHCZBFT-OEAKJJBVSA-N 418.409 5.127 30 30 HKEC COc1ccc2cc(/C(C)=N/OC(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2c1 12369117 HHRDVLOXSYNUEW-LGJNPRDNSA-N 418.371 5.720 30 30 HKEC CCCCCCCCCCCCCCCCCCOC(=O)[C@@H](C)OC(=O)[C@H](C)O 60249071 FWTCVFCYYLOCAU-FCHUYYIVSA-N 414.627 6.104 30 30 HKEC CCCCCCCCCCOP(OCCOCCCC)OCCOCCCC 111902526 GONWZGGBDSFWKH-UHFFFAOYSA-N 422.587 7.037 30 30 HKEC CN(/N=C/[C@]1(O)N(C)c2ccccc2C1(C)C)c1ccc(/N=N/c2ccccc2)cc1 141971443 PIVIPXDVOAMQBP-DZQCNXNYSA-N 413.525 5.640 30 30 HKEC C=C(OC(C)=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 2265352121 ROLFIPWUUQNHMV-JLJCIUDZSA-N 400.559 5.574 30 30 HKEC CCCCCCCCCCCCCCCCCCCCCC1=[N+](C)CCN1CCN 141999500 IPINTWVXXSTWCL-UHFFFAOYSA-N 422.766 7.123 30 30 HKEC CCCCCCCC(=O)Oc1ccc(C(=O)C=Cc2cccc3ccccc23)cc1 2265279536 JRGQNMAQZNTSHU-UHFFFAOYSA-N 400.518 7.002 30 30 HKEC Cc1nn(C)c(Oc2ccccc2)c1/C=N\OCc1ccc(C(=O)OC(C)(C)C)cc1 25763821 YYJNOYZRYGDPNH-MYYYXRDXSA-N 421.497 5.027 30 30 HKEC CCCCCCOC(=O)CCCCCCC[C@@H]1O[C@@H]1C[C@@H]1O[C@@H]1C[C@H]1O[C@H]1CC 256088966 ODDDMQMTMZOLCZ-URFMIWOESA-N 410.595 5.333 30 30 HKEC CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCC[C@H](C)CCCC 111897959 ASCIIAYCECQQJU-JOCHJYFZSA-N 418.618 7.357 30 30 HKEC N#Cc1ccc(SCCOC(=O)Nc2cc(Cl)cc(Cl)c2)c([N+](=O)[O-])c1 3126191 UKBCYWLQUPEPOU-UHFFFAOYSA-N 412.254 5.114 30 30 HKEC N#Cc1ccc(-c2csc(-c3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)n2)cc1 12369441 WVACUNCTSVXMMM-UHFFFAOYSA-N 423.419 6.555 30 30 HKEC CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC)[C@@H]1CNCCO1 100099181 XYWSSNMGNYKBJV-ZEQRLZLVSA-N 410.687 6.131 30 30 HKEC CCCCCCCCCCCCCCCCCCNC(=O)c1ccc(C(=O)O)cc1 100309103 FKWGPLSJOABHDC-UHFFFAOYSA-N 417.634 7.376 30 30 HKEC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O/N=C(\C#N)c1ccccc1 1042498 GMKCBRGAPQVNEB-HZHRSRAPSA-N 400.221 5.042 30 30 HKEC COc1ccc([C@H]2CC(=O)c3c(SCc4ccccc4)sc(C#N)c3C2)cc1 1038029 HXQCWPCJXQQDMC-QGZVFWFLSA-N 405.544 5.833 30 30 HKEC Cc1cc(C)c(CSCCNC2=CC(=O)C[C@H](c3ccc(N(C)C)cc3)C2)c(C)c1 4338105 WTVUFHQLIBDFOK-JOCHJYFZSA-N 422.638 5.531 30 30 HKEC O=C1CS/C(=N\c2cc(Cl)c(Cl)cc2Cl)N1Cc1ccccc1Cl 17995583 AZZZJQDCWDAANP-PGMHBOJBSA-N 420.148 6.063 30 30 HKEC CCCCn1c(N=Cc2ccccc2)c(C#N)c(-c2ccccc2)c1-c1ccccc1 254592019 GBDLAGFEIJYQDE-UHFFFAOYSA-N 403.529 7.244 30 30 HKEC CCCCCCCCCCC(=O)OC[C@H](C)OC(=O)CCCCCCCCCC 111412951 KRQMPRFXIVBULR-QHCPKHFHSA-N 412.655 7.523 30 30 HKEC CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2265351964 VUCDSTCRVYGRSG-PTPHJPJZSA-N 400.647 6.568 30 30 HKEC CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC 111411275 WPSGBOIGKHHPCJ-OHYPFYFLSA-N 406.783 11.335 30 30 HKEC O=C1/C(=C/c2ccc(C(F)(F)F)cc2)CCCC/C1=C\c1ccc(C(F)(F)F)cc1 12368752 GLEMXLVFNPRHKD-HBKJEHTGSA-N 424.384 7.334 30 30 HKEC CCCC[C@H](CC)Cn1c(O)c(/N=N/c2ccccc2[N+](=O)[O-])c(C)c(C#N)c1=O 299803335 JPHFTJOCDPFXGY-KGHZBTQCSA-N 411.462 5.274 30 30 HKEC CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC)[C@H]1CNCCO1 100099186 XYWSSNMGNYKBJV-BJKOFHAPSA-N 410.687 6.131 30 30 HKEC C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)[C@H](F)CCC(C)C 38791705 BULPIFATHWIAFY-ROIDTVJZSA-N 402.638 7.567 30 30 HKEC CCCCn1c(N=Cc2cccc(C)c2)c(C#N)c(-c2ccccc2)c1-c1ccccc1 254710190 KNKQHXWONOCMTP-UHFFFAOYSA-N 417.556 7.553 30 30 HKEC C=CC[N+]1([C@@H](C)Cc2ccccc2)CC[N+](CC=C)([C@H](C)Cc2ccccc2)CC1 5763166 LTCOXELCMNSRES-CCSVULQMSA-N 404.642 5.268 30 30 HKEC Cc1onc(-c2c(Cl)cccc2Cl)c1/C=N/Nc1c(Cl)cccc1Cl 8648861 USIQGNDYILVSNW-GZIVZEMBSA-N 415.107 6.710 30 30 HKEC CCCCCCCCCCCCCCCCCCOC(=O)CCCCCC(C)C 103832401 WEIVLUBPHYCLFT-UHFFFAOYSA-N 410.727 9.398 30 30 HKEC COc1ccc(Oc2cccc3c2C(=O)C(=Cc2ccco2)[C@H]3c2ccccc2)cc1 2265276179 IHFOCWUXWQQKET-VWLOTQADSA-N 408.453 6.492 30 30 HKEC CCCCCCCCCCCCCCCCCC1=NCC[N@+]1(CCO)CC(=O)O 256072780 LNCJHVLXANMHHD-SANMLTNESA-O 411.651 5.554 30 30 HKEC CCCCCCCCCCCCCCCCCC[N+](C)([C@@H](C)CO)[C@@H](C)CO 141807412 LEHTZCOWDNRNSV-DQEYMECFSA-N 400.712 6.456 30 30 HKEC Fc1ccc(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)no2)c(Cl)c1 12369481 BCVRJQRFHZJVRU-UHFFFAOYSA-N 410.676 6.234 30 30 HKEC CCCCCCCCCCCCc1ccc(O)c(/N=N/c2ccccc2[N+](=O)[O-])c1 111417214 HBILSJNKFHVBOX-OCEACIFDSA-N 411.546 8.179 30 30 HKEC CCCSc1nc(C=Cc2ccc(C)cc2)cc(C=Cc2ccc(C)cc2)c1C#N 2265276293 NRHXYAXYXORPSS-UHFFFAOYSA-N 410.586 7.413 30 30 HKEC Cn1nc(C(F)(F)F)cc1-c1ccc(/C=N/c2cccc(C(F)(F)F)c2)s1 1038582 DXGLYIFRIUBKIB-PGGKNCGUSA-N 403.351 5.937 30 30 HKEC C=C(C)CCC[C@H](C)CCC[C@H](C)CCCC[C@@H](C)CCC[C@H](C)CCCC(C)C 111887258 IXBQOEQETSLHIF-GKIKGMKOSA-N 420.810 11.005 30 30 HKEC CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C 111912244 VXRCCQHRKSLUGE-UHFFFAOYSA-N 404.591 6.967 30 30 HKEC CCCCCCCC[C@H]1O[C@@H]1CCCCCCCC(=O)OCCCCCC(C)C 100300001 ABXXXZLVKKIAGK-JWQCQUIFSA-N 410.683 7.995 30 30 HKEC Fc1cccc(Cl)c1Cn1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 3180381 LKOIJOOEMWBBAG-UHFFFAOYSA-N 424.707 5.219 30 30 HKEC C=CC[N+](CCCCCCCC/C=C\CCCCCCCC)(C[C@@H](C)O)C[C@@H](C)O 111906341 DCWUODGUDSFVIG-WGJNTBNZSA-N 424.734 6.788 30 30 HKEC COc1ccc(C(=O)ON=C(c2ccc(F)cc2)[C@@H]2C[C@H]2c2ccc(C)cc2)cc1 254745601 XJMKIAPMRVSEDQ-XZOQPEGZSA-N 403.453 5.508 30 30 HKEC CCCCCCCCCCCCSC(=S)S[C@@](C)(C#N)CCCCO 2265369547 BSYNDNMDRRCCLN-HXUWFJFHSA-N 403.723 7.103 30 30 HKEC CCCCCCCCCCCCCCCCCCCCCCOP(=O)(O)O 100114114 LNTZHXQMPUKVNX-UHFFFAOYSA-N 406.588 7.918 30 30 HKEC COc1ccc(-n2c(CC#N)nnc2SCc2c(C)c(C)c(C)c(C)c2C)cc1 1048153 GWZRJWVTGYSJPF-UHFFFAOYSA-N 406.555 5.176 30 30 HKEC C=C(OC(C)=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 2265352122 ROLFIPWUUQNHMV-MHVKPSTLSA-N 400.559 5.574 30 30 HKEC CCCCCCCCCCCCCCOc1ccc(C(=O)OCC(F)(F)F)o1 114984689 NALOAGRNAZYCSP-UHFFFAOYSA-N 406.485 7.079 30 30 HKEC N#Cc1ccc(C=C2S[C@@H]3c4ccccc4C(=O)N3Cc3ccccc3C2=O)cc1 2265279807 ZFYNVSMOTSRFCM-RUZDIDTESA-N 408.482 5.183 30 30 HKEC C[C@H](Oc1ccc(Cl)cc1Cl)/C(N)=N/OC(=O)c1ccc(C(C)(C)C)cc1 4391738 UTPGQECEXLLWRA-LBPRGKRZSA-N 409.313 5.187 30 30 HKEC Cc1c(F)c(F)c(COC(=O)[C@H]2[C@@H](C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F 2265360022 ZFHGXWPMULPQSE-PSASIEDQSA-N 418.736 5.552 30 30 HKEC CN(/N=C/[C@@]1(O)N(C)c2ccccc2C1(C)C)c1ccc(/N=N/c2ccccc2)cc1 38634968 PIVIPXDVOAMQBP-WWZYJACXSA-N 413.525 5.640 30 30 HKEC Cc1cc(C)cc([C@@H]2CCCN2Cc2ccc(Oc3ccc(C#N)cc3F)cc2)c1 1081301503 BAQJKLRXMACIAN-VWLOTQADSA-N 400.497 6.444 30 30 HKEC C#CCOC(=O)Nc1cnc(Oc2c(Cl)cccc2Cl)c(C(F)(F)F)c1 4335914 LCSULAPNXAYDEB-UHFFFAOYSA-N 405.159 5.381 30 30 HKEC CN(C)C=CC(=CC(=O)C(F)(F)F)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 2265279220 PFIUSUSKFZQGEE-UHFFFAOYSA-N 420.275 5.227 30 30 HKEC CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O 28538002 ATFFFUXLAJBBDE-FQEVSTJZSA-N 413.599 5.682 30 30 HKEC CCCCCCCCCC[C@@H](CCCCCCCC)COC(=O)CCCCCC 111905517 CJSAUJNKQOIYJQ-AREMUKBSSA-N 410.727 9.398 30 30 HKEC COc1ccc(C(=O)ON=C(c2ccc(F)cc2)[C@@H]2C[C@@H]2c2ccc(C)cc2)cc1 254745508 XJMKIAPMRVSEDQ-DHIUTWEWSA-N 403.453 5.508 30 30 HKEC O[C@@H](Cc1ccccc1)c1ccc(C#Cc2ccc([C@@H](O)Cc3ccccc3)cc2)cc1 32286270 RGSCNPXSACHTGQ-KYJUHHDHSA-N 418.536 5.639 30 30 HKEC C=CCO[C@@H](CCCCCCCCCCCCCC)COC[C@@H]1COC(C)(C)O1 140438451 DFKFAFUWZHXTMG-BJKOFHAPSA-N 412.655 6.817 30 30 HKEC C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@H]3[C@@H](C)CCC[C@@H](C)CO)C[C@H](O)C[C@@H]1O 96030314 LTDVBAXFIVSUFW-HYEGVTAPSA-N 416.646 5.562 30 30 HKEC in-vitro CCCCCCCCCCCCCCCCCC[N+](C)(C)[C@H](CC)c1ccccc1 100128288 IBXJDVJDMGTRSE-GDLZYMKVSA-N 416.758 9.476 30 30 HKEC CCCCCCCC[N+](CC)(CC)CCOC(=O)C(C1CCCC1)C1CCCC1 8214643 JQVBGTKMTRKHML-UHFFFAOYSA-N 408.691 6.743 30 30 HKEC in-man O=C1c2ccccc2[C@H]2SCC(=NOCc3ccccc3)c3ccsc3CN12 254740526 ACWRPNRPQOFYQL-JOCHJYFZSA-N 406.532 5.070 30 30 HKEC O=[N+]([O-])c1ccc(N/N=C(\N=N\c2nc3ccccc3s2)c2ccccc2)cc1 33387417 WEVAQIIWOIRBRA-WSESLVOBSA-N 402.439 5.762 30 30 HKEC C(C#CCn1c2ccccc2c2ccccc21)#CCn1c2ccccc2c2ccccc21 137696980 BBWSYAHMQJCINP-UHFFFAOYSA-N 408.504 6.609 30 30 HKEC CCN(CC)c1ccc(/C=N/Nc2ccccc2-c2cccc3ccccc23)c(F)c1 141634919 OALUIOVTCRSWCU-VUTHCHCSSA-N 411.524 6.938 30 30 HKEC N/C(=N/OC(=O)Nc1ccccc1)c1ccc(Oc2c(Cl)cncc2Cl)cc1 12369957 MKRIHGWHACWKMD-UHFFFAOYSA-N 417.252 5.050 30 30 HKEC CCN(c1ccccc1)S(=O)(=O)c1cc(/N=C/c2ccc(N(C)C)cc2)ccc1C 111883482 BSNGBUCLOVHXSV-XIEYBQDHSA-N 421.566 5.027 30 30 HKEC C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(Oc5ccc([N+](=O)[O-])cc5)ccc4[C@@H]3CC[C@@]21C 1041163 FXQAXGWCZPTTRN-ZLILOBPGSA-N 417.505 5.608 30 30 HKEC CCCCCCCC[C@@H](CCCCCCCCC(=O)OC(C)C)OS(=O)(=O)O 100061314 WTXGRDDEGGBKSK-FQEVSTJZSA-N 422.628 5.997 30 30 HKEC CCCCCCCCCCCCC1=C/C(=N\C#N)C(Br)=C/C1=N\C#N 100296346 GVKUQZPNDASVEW-WJFDJXNHSA-N 403.368 6.360 30 30 HKEC CCCCCCCCCC[C@@H](CCCCCCCC)COC(=O)[C@H](CC)CCCC 111887981 ITPJXPXPEXDRLG-KAYWLYCHSA-N 424.754 9.644 30 30 HKEC O=C(Nc1cc(Cl)cc(Cl)c1)OCc1ccc(C#Cc2ccccc2)s1 3127471 JRMRGMGAEDSFRV-UHFFFAOYSA-N 402.302 6.203 30 30 HKEC CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@]45O[C@@H]4C(=O)CC[C@]5(C)[C@H]3CC[C@]12C 2265351340 DNHVTVKDKYLDFF-JNYRMZACSA-N 400.647 6.808 30 30 HKEC CCN(Cc1ccccc1)c1ccc(/C=N/N(c2ccccc2)c2ccccc2)cc1 6318654 YBXCUOANNJNYCV-QUPMIFSKSA-N 405.545 6.885 30 30 HKEC CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCCO4)[C@@H]21 4217465 XKCGICBTWRNUCL-KIEAKMPYSA-N 402.600 5.326 30 30 HKEC biogenic,in-man C=CCNC(=S)Nc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 3078917 FMBGFTVRZRFLPJ-UHFFFAOYSA-N 420.378 5.989 30 30 HKEC CC(C)(C)c1ccc(C(=O)N(OC(=O)c2ccc(Cl)cc2Cl)C(C)(C)C)cc1 4323220 BBIKMHNIIUSGDD-UHFFFAOYSA-N 422.352 6.304 30 30 HKEC CCCCCCCCCCCCCC[C@@H](C)O[S@](=O)(=S)c1ccc(C)cc1 100305435 SQJMTGSTKFQQEW-AMGIVPHBSA-N 412.705 7.512 30 30 HKEC CN(C)C=CC(=O)C=Cc1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12 2265279102 AKGDHHBUYRRFHS-UHFFFAOYSA-N 419.834 5.355 30 30 HKEC Cc1c(F)c(F)c(COC(=O)[C@@H]2[C@H](C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F 2265360025 ZFHGXWPMULPQSE-WPRPVWTQSA-N 418.736 5.552 30 30 HKEC N#CCCN(CCc1ccccc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2C#N)cc1 31331651 CWNHPGPSJLVQCK-BYYHNAKLSA-N 424.464 5.845 30 30 HKEC CCCCCCCC/C=C\CCCCCCCCNCCCN1C(=O)C=CC1=O 111423103 MPADOMMKFQAZGN-KTKRTIGZSA-N 404.639 5.929 30 30 HKEC O=S(=O)(Nc1cc(C(F)(F)F)ccc1F)c1cc(C(F)(F)F)ccc1Cl 2151844 CYOPGUKIHNIHBB-UHFFFAOYSA-N 421.721 5.318 30 30 HKEC CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 33865172 VUCDSTCRVYGRSG-FQIKLQBFSA-N 400.647 6.568 30 30 HKEC biogenic CC1(C)CCc2cc(/C=N/OC(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2O1 2153765 YRBAGVOPVLSJQW-WYMPLXKRSA-N 408.376 5.271 30 30 HKEC CC1(C)[C@H](C(=O)O[C@@H](C#N)c2cccc(Oc3ccccc3)c2)[C@]12C=Cc1ccccc12 44709687 CWUDZUQQZDXUHF-PNIUZAESSA-N 421.496 6.208 30 30 HKEC in-man O=C1Nc2ccccc2[C@@H]1Cc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1 83333850 SHQKYUAAGDCTNR-SAMQYFKISA-N 411.288 5.728 30 30 HKEC C/C(=N\N=C(/N=C/N(C)C)SCc1ccc(Cl)cc1Cl)c1ccc(C)nc1 95747895 CHIBMZQCLVZJKL-UMXYJSEHSA-N 422.385 5.300 30 30 HKEC CCCCCCCCCCCCCCCCCCOc1nc(Cl)nc(Cl)n1 100371704 PEXGADKHPIKDFP-UHFFFAOYSA-N 418.453 7.819 30 30 HKEC C=CCn1c(SCc2c(F)cccc2Cl)nnc1-c1ccc2ncccc2c1 1040290 IAGKXDZKMUOYIP-UHFFFAOYSA-N 410.905 5.764 30 30 HKEC CN(C)c1ccc(/C=N/Nc2c(Cl)cc(C(F)(F)F)cc2Cl)c(Cl)c1 4363969 FFVFIBNZNRXFRN-LIMNOBDPSA-N 410.654 6.178 30 30 HKEC CC(C)(C)SCC(=O)Nc1cc(C(F)(F)F)ccc1Oc1ccc(C#N)cc1 1036338 RWSVCCMUOULMBR-UHFFFAOYSA-N 408.445 5.840 30 30 HKEC CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2265351966 VUCDSTCRVYGRSG-ULONNBCXSA-N 400.647 6.568 30 30 HKEC O[C@H](Cc1ccccc1)c1ccc(C#Cc2ccc([C@H](O)Cc3ccccc3)cc2)cc1 32286274 RGSCNPXSACHTGQ-LOYHVIPDSA-N 418.536 5.639 30 30 HKEC CCCCCCCCCC(=O)Oc1ccc(C(=O)C=Cc2ccc3c(c2)OCO3)cc1 2265259439 ZDNQUQWVDUNSBW-UHFFFAOYSA-N 422.521 6.358 30 30 HKEC CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H]4O[C@]45C[C@@H](O)CC[C@]5(C)[C@@H]3CC[C@@]12C 2265351673 PRYIJAGAEJZDBO-WRECAIMMSA-N 402.663 6.600 30 30 HKEC O=C(Nc1ccc(OC(F)(F)F)cc1)O/N=C\c1ccc(C#Cc2ccccc2)cc1 12367294 NLXRNPBRUJWFGT-YUMHPJSZSA-N 424.378 5.568 30 30 HKEC CCN(CCC#N)c1ccc(/N=N/c2ccc(S(C)(=O)=O)cc2Cl)c(C)c1 38611155 CALNYWCMOCMHSQ-GHVJWSGMSA-N 404.923 5.207 30 30 HKEC C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@H]1O 29317994 GMRQFYUYWCNGIN-GTXILQLSSA-N 416.646 5.705 30 30 HKEC Cc1cccc(C)c1NC(=O)ON=C(COc1ccccc1[N+](=O)[O-])c1ccccc1 254746988 OQLAJFKANZJUDP-UHFFFAOYSA-N 419.437 5.243 30 30 HKEC N#Cc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(Cl)cc2Cl)cc1 1024141 VOANLBOQGYULFI-UHFFFAOYSA-N 419.289 5.458 30 30 HKEC CCCCCCCCCC=CC[C@@H](CC(=O)Nc1ccc(C(C)C)cc1)C(=O)O 2265279801 YIKXAXNDRMHXGG-QFIPXVFZSA-N 401.591 6.926 30 30 HKEC C=C(C)CCC[C@H](C)CCC[C@H](C)CCCC[C@H](C)CCC[C@H](C)CCCC(C)C 111887253 IXBQOEQETSLHIF-IBHPWDLASA-N 420.810 11.005 30 30 HKEC CCCCCCCCN1CN(CCCCCCCC)CN(CCCCCCCC)C1 111905686 CHPWHRVLSQHJNK-UHFFFAOYSA-N 423.774 7.860 30 30 HKEC CCOC(=O)c1cc(C#N)c(Oc2cc(Cl)cc(Cl)c2)nc1C(F)(F)F 3467410 YEWWJULWHDOERS-UHFFFAOYSA-N 405.159 5.248 30 30 HKEC Clc1ccc(CON=Cc2c(-c3ccccc3)nc3sccn23)cc1Cl 725274117 QRVRMJIICZJNOM-UHFFFAOYSA-N 402.306 5.920 30 30 HKEC C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CCC[C@@H](C)CO 148268907 UZHJNFDLHNKRIM-MDTDBMPRSA-N 400.647 6.591 30 30 HKEC COc1ccc([C@H]2Nc3ccc(Cl)cc3[C@](C#CC3CC3)(C(F)(F)F)O2)cc1 22054373 UTEUZELNJWOZOI-VQTJNVASSA-N 407.819 5.661 30 30 HKEC in-vitro CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCSC)C(=O)O 111405686 ATFITIQQSWCPIQ-XPTLAUCJSA-N 413.668 6.346 30 30 HKEC CC(=NOCc1ccc(C(F)(F)F)cc1)c1cccc(N2Cc3ccccc3C2)c1 254385135 SQNCFVGJRYHQCD-UHFFFAOYSA-N 410.439 6.166 30 30 HKEC O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1 3078796 QJKVFIFWUDURNK-UHFFFAOYSA-N 419.199 6.444 30 30 HKEC CCCCCCCCCCCCCC[C@H](C)O[S@](=O)(=S)c1ccc(C)cc1 100305438 SQJMTGSTKFQQEW-CUNXSJBXSA-N 412.705 7.512 30 30 HKEC CCCCCCCCCC[C@@H](COC[C@H]1COC(C)(C)O1)OCc1ccccc1 196350138 VGONEZIAWRPKDA-ZEQRLZLVSA-N 406.607 6.271 30 30 HKEC CCCCCCCc1cc2ccccc2c(S(=O)(=O)O)c1CCCCCCC 111902011 WSWUQNJYVRPWSP-UHFFFAOYSA-N 404.616 7.112 30 30 HKEC CC(/C=N/OCc1c(F)cccc1Cl)=N\Nc1c(Cl)cc(Cl)cc1Cl 95626611 GKRFZQVSIYQHLL-AEJFBDKMSA-N 423.102 6.430 30 30 HKEC O=[N+]([O-])c1ccc(/C=N/c2cc(C(F)(F)F)ccc2NCCc2ccccn2)s1 1033179 RQWVHVRZWAECPS-BRJLIKDPSA-N 420.416 5.475 30 30 HKEC CCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC(C)C 103820544 UUHBCYOCNFWRAH-UHFFFAOYSA-N 424.754 9.788 30 30 HKEC FC(F)(F)C(F)(F)N(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F 111403406 DMCQAUFFUCJXEL-UHFFFAOYSA-N 421.050 5.389 30 30 HKEC CCCCCCC(/C=N/c1ccccc1C(=O)OCCC(C)C)=C\c1ccccc1 33955123 LJVJMEOGMBKLKV-AFYFJDQPSA-N 405.582 7.646 30 30 HKEC CCCCn1c(N=Cc2ccccc2C)c(C#N)c(-c2ccccc2)c1-c1ccccc1 254384012 ITFWBRJHYYNIKC-UHFFFAOYSA-N 417.556 7.553 30 30 HKEC N#Cc1cccc(Cn2c(C=Cc3ccc(Cl)cc3Cl)nc3ccccc32)c1 2265276857 ANARDNCVOBDTGW-UHFFFAOYSA-N 404.300 6.433 30 30 HKEC O=[N+]([O-])c1cc(C=Nc2cc(Cl)cc(Cl)c2)ccc1SCc1ccco1 252629746 UMUUKLOLWUUBJM-UHFFFAOYSA-N 407.278 6.538 30 30 HKEC N/C(=N\OC(=O)c1ccccc1Cl)c1cccc(COc2ccc(Cl)cc2)c1 4344796 DKIBSEGHXGZAFC-UHFFFAOYSA-N 415.276 5.050 30 30 HKEC CCCC[C@H](CC)COC(=O)[C@@H]1C[C@@H]2O[C@@H]2C[C@H]1C(=O)OC[C@@H](CC)CCCC 256433246 RRDGKBOYQLLJSW-QANWUKQVSA-N 410.595 5.299 30 30 HKEC C[C@H]1C[C@@H](c2ncccc2/N=C(/O)SCc2ccc(C(C)(C)C)cc2)CC(C)(C)C1 33754944 ZXWCLDLSAOWNMY-AZUAARDMSA-N 424.654 7.788 30 30 HKEC C[C@H]1C[C@@H](c2ncccc2/N=C(/O)SCc2ccc(C(C)(C)C)cc2)CC[C@H]1C 33754934 DFKWICSTUMWXJN-HBFSDRIKSA-N 410.627 7.398 30 30 HKEC CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(CO)[C@H]3CC[C@@]21C 34194292 NEAWXZAJJSEFKS-IPFNAZMPSA-N 400.647 6.569 30 30 HKEC biogenic CC(C)[C@@H](C(=O)O[C@H](C#N)c1ccc(Oc2ccccc2)cc1)c1ccc(Cl)cc1 5442662 MKLAMBQQMOQHPH-DNQXCXABSA-N 419.908 6.680 30 30 HKEC in-vitro N#Cc1cc(-n2nc3ccc4ccccc4c3n2)ccc1/C=C/c1ccc(Cl)cc1 6118629 VZMOHDAVPDNZFE-VMPITWQZSA-N 406.876 6.269 30 30 HKEC CCCCCCCCCCCC[S@@+](CC)CCC(=O)OC[C@@H](CC)CCCC 111879902 RTRRBPLRQRFEMZ-CUBQBAPOSA-N 415.748 7.695 30 30 HKEC Cc1ccc(C=CC(=O)c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)cc1 2265279080 QXERRMNTVLLOTM-UHFFFAOYSA-N 417.814 6.751 30 30 HKEC CCCCCCCCCCCCOC(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1 103823053 NKXANKOKHSNAJJ-UHFFFAOYSA-N 414.886 6.234 30 30 HKEC CC(C)(C)Sc1ccc(C=NOCc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 254735207 WYCOXWPDRXYBCZ-UHFFFAOYSA-N 413.326 6.343 30 30 HKEC CCCCCCCCCCCCCCCCCC[N+](C)([C@H](C)CO)[C@H](C)CO 141807797 LEHTZCOWDNRNSV-JWQCQUIFSA-N 400.712 6.456 30 30 HKEC O=C(ON=Cc1c(-c2ccccc2)nc2sccn12)c1cccc(C(F)(F)F)c1 3041141 HLNUYBFOLXFRKG-UHFFFAOYSA-N 415.396 5.273 30 30 HKEC COc1ccc2cc(/C(C)=N/OC(=O)Nc3cc(Cl)cc(Cl)c3)ccc2c1 13469102 ZSGQOZJZWKTVQJ-WYMPLXKRSA-N 403.265 6.128 30 30 HKEC CCCCCCCCCCCCCCCCCCCCCCCCCC[C@H]1CO1 103830717 MBJVZMPEPVSKAS-NDEPHWFRSA-N 408.755 10.158 30 30 HKEC FC(F)(F)c1cccc(NN=C2C(SCc3ccccc3)=Nc3ccccc32)c1 263630929 JSCKRKPFJSWJDN-UHFFFAOYSA-N 411.452 6.499 30 30 HKEC CCCCCCCCCCCCCC[C@H](C)O[S@@](=O)(=S)c1ccc(C)cc1 100305432 SQJMTGSTKFQQEW-WXVAWEFUSA-N 412.705 7.512 30 30 HKEC C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OCCCCCC(C)C)cc12 267324783 CHGFKROPKIFRHW-GOFZDKTCSA-N 422.613 5.760 30 30 HKEC C#CCSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1cccc(C(F)(F)F)c1 3119849 QVGBQBSTAFJCMW-UHFFFAOYSA-N 415.484 5.976 30 30 HKEC N#C/C(=N\Nc1ccc(Cl)c(Cl)c1)C(=O)c1ccc(OC(F)(F)F)cc1 3138458 YZKLUWQJSHXSBF-ZVHZXABRSA-N 402.159 5.066 30 30 HKEC C[C@@H]1C[C@H](c2ncccc2/N=C(/O)SCc2ccc(C(C)(C)C)cc2)CC(C)(C)C1 33754941 ZXWCLDLSAOWNMY-QUCCMNQESA-N 424.654 7.788 30 30 HKEC CCCCCCCC/C=C/CCCCCCCCCCCC1=NC(CO)(CO)CO1 141864407 RYCHZYSDFDGISP-MDZDMXLPSA-N 423.682 6.736 30 30 HKEC N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1OCC(=O)c1ccc(Cl)cc1 1043483 JQSGXPFSFGWUSW-UHFFFAOYSA-N 422.815 5.616 30 30 HKEC C[C@H](S)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 96341999 DYNMAFJBSZLBIF-PSDWYRPTSA-N 404.704 7.051 30 30 HKEC CCCCn1c(N=Cc2ccccc2F)c(C#N)c(-c2ccccc2)c1-c1ccccc1 254824253 RFJXBLDUMHAHSQ-UHFFFAOYSA-N 421.519 7.384 30 30 HKEC CCCCCCCCCCCCCCCCCC(=O)N[C@H](CC)[C@@H]1CNCCO1 100099184 XYWSSNMGNYKBJV-RPWUZVMVSA-N 410.687 6.131 30 30 HKEC CCCCCCCCCCCC[S@@+](CC)CCC(=O)OC[C@H](CC)CCCC 111879908 RTRRBPLRQRFEMZ-YWEHKCAJSA-N 415.748 7.695 30 30 HKEC O=[N+]([O-])c1ccc(CON=Cc2ccc(SCc3ccccc3)c([N+](=O)[O-])c2)cc1 254518973 MJGYJRNGPAJYPP-UHFFFAOYSA-N 423.450 5.346 30 30 HKEC C=C1CC[C@@H](O)[C@@H](O)/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@H]2[C@@H](C)CCCC(C)(C)O 96030769 XJPACCVLRWWBGH-QLDOIACUSA-N 416.646 5.705 30 30 HKEC CCCCCCCC[C@@H]1O[C@@H]1CCCCCCCC(=O)OCCCCCC(C)C 100300004 ABXXXZLVKKIAGK-LOSJGSFVSA-N 410.683 7.995 30 30 HKEC Cc1c(C)c(C)c(CS/C(=N/c2ccc(C(C)C)cc2)N2CCOCC2)c(C)c1C 4344497 GBOFJMLDYMDXAM-CYYJNZCTSA-N 424.654 6.605 30 30 HKEC O=C1C(c2ccc(F)cc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccc(F)cc1 2535462 GCSKKSBOZQJOCL-UHFFFAOYSA-N 420.458 7.069 30 30 HKEC C/C(=N\OC(=O)Nc1c(-c2c(Cl)cccc2Cl)noc1C)c1ccc(F)cc1 12339712 XSVQBPKHCGSIED-YSURURNPSA-N 422.243 6.069 30 30 HKEC C/C(=N\O)c1ccc(Cl)c(NC(=O)c2c(-c3ccccc3Cl)noc2C)c1 1025210 VKJNTWUNVOZAFH-AUEPDCJTSA-N 404.253 5.407 30 30 HKEC CCN(CCC#N)c1ccc(/N=N/c2nc3ccc(Cl)c(Cl)c3s2)cc1 38611894 WFRRWBDTRFNKAW-WCWDXBQESA-N 404.326 6.758 30 30 HKEC C=CCn1c(SCc2ccc(Cl)cc2)nc2sc3c(c2c1=N)CCCC3 100227813 GAVKPJBOLZASET-UHFFFAOYSA-N 401.988 5.588 30 30 HKEC Fc1ccc(F)c(C=NNc2ccc3c(C(F)(F)F)cc(C(F)(F)F)nc3n2)c1 254898674 WWPAACOFFJGJGO-UHFFFAOYSA-N 420.263 5.392 30 30 HKEC CCCCCCCCC(=O)O[C@H](C)COC[C@@H](C)OC(=O)CCCCCCCC 139133739 CNGAXILPLMEUIP-FGZHOGPDSA-N 414.627 6.368 30 30 HKEC C=C1CCC(O)(O)C/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CC[C@@H](O)C(C)C 38412310 NFHBXRSEDVUTCJ-DKRHYXHYSA-N 416.646 5.910 30 30 HKEC Clc1cc(Cl)c(N/N=C/c2cc(C#Cc3ccccc3)cs2)c(Cl)c1 4362748 YBZPCQKYVIDEGH-FOKLQQMPSA-N 405.737 6.554 30 30 HKEC CON=CC(=CNc1ccc(Cl)cc1Cl)c1ncc(C(F)(F)F)cc1Cl 2265276507 OWWJDZHHDYCGDV-UHFFFAOYSA-N 424.637 6.146 30 30 HKEC O=C1Nc2ccc(Br)cc2/C1=C/C(=O)c1ccc(-c2ccccc2)cc1 1045423 MKDPIUPQYCVONS-UYRXBGFRSA-N 404.263 5.335 30 30 HKEC COc1ccc(Oc2cccc3c2C(=O)C(=Cc2ccco2)[C@@H]3c2ccccc2)cc1 2265276178 IHFOCWUXWQQKET-RUZDIDTESA-N 408.453 6.492 30 30 HKEC C=CCn1c(=S)sc2c(N(Cc3ccccc3)Cc3ccccc3)ncnc21 1034224 TZWRZMYXPWOZCP-UHFFFAOYSA-N 404.564 5.615 30 30 HKEC O=C1c2ccccc2[C@@H]2SCC(=NOCc3ccccc3)c3ccsc3CN12 254740527 ACWRPNRPQOFYQL-QFIPXVFZSA-N 406.532 5.070 30 30 HKEC C=CC[N+]1([C@H](C)Cc2ccccc2)CC[N+](CC=C)([C@H](C)Cc2ccccc2)CC1 31571425 LTCOXELCMNSRES-LGAXSRDJSA-N 404.642 5.268 30 30 HKEC COc1ccc(C(=O)ON=C(c2ccc(F)cc2)[C@H]2C[C@@H]2c2ccc(C)cc2)cc1 254745600 XJMKIAPMRVSEDQ-PKTZIBPZSA-N 403.453 5.508 30 30 HKEC CCc1cccc(C)c1N/N=C/c1cc2cc(C(=O)OC)n(Cc3ccccc3)c2o1 5477422 MYZVODBJWXXPTL-CVKSISIWSA-N 415.493 5.386 30 30 HKEC CCCCCCCC/C=C\CCCCCCCC(=O)OCC[C@H](C)CC(C)(C)C 111903806 NDUUAOMVVPFOQX-AHAAGLQNSA-N 408.711 9.030 30 30 HKEC CC1(C)[C@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)[C@]12C=Cc1ccccc12 140378858 CWUDZUQQZDXUHF-CERRFVOPSA-N 421.496 6.208 30 30 HKEC in-man COc1ccc(C(=O)ON=C(c2ccc(F)cc2)[C@H]2C[C@H]2c2ccc(C)cc2)cc1 254745511 XJMKIAPMRVSEDQ-GOTSBHOMSA-N 403.453 5.508 30 30 HKEC CCCCCCCCCCCCS[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O 95660840 SPQDJFIUDLFURP-OAQYLSRUSA-N 405.604 5.981 30 30 HKEC CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1C(C)(C)[C@H]2CC[C@@]1(C)C2 256079075 MSCSYRZMJVLHSI-YIOBJHAYSA-N 420.722 9.006 30 30 HKEC C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(Oc5ccc([N+](=O)[O-])cc5)ccc4[C@H]3CC[C@]21C 252428462 FXQAXGWCZPTTRN-SDVOOXDOSA-N 417.505 5.608 30 30 HKEC C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OCCCCCC(C)C)cc12 267324784 CHGFKROPKIFRHW-KXLSXUBNSA-N 422.613 5.760 30 30 HKEC CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(N(C)C)cc1 111394123 OOJMUMUFHMMPJC-UHFFFAOYSA-N 402.667 7.953 30 30 HKEC C=CCC[C@@](CC/C=C/C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1542033308 QIYOKRWMCMTSLV-SDYFHRIUSA-N 419.521 5.671 30 30 HKEC O[C@@](Cc1ccccc1)(c1ccccc1)c1ccccc1/N=C/c1ccc2c(c1)OCO2 1048046 VDHVXPKJPAKMII-JPXQZSQPSA-N 421.496 5.645 30 30 HKEC CSc1sc(C(=O)Nc2ccc(F)cc2F)c(-c2ccc(Cl)cc2)c1C#N 2158192 FIGPZYUWUFJBNP-UHFFFAOYSA-N 420.893 6.193 30 30 HKEC CC(=NOC(=O)c1cccc(C(F)(F)F)c1)c1sc(-c2ccccc2)nc1C 254523897 XAWKBHAPTFFWHC-UHFFFAOYSA-N 404.413 5.718 30 30 HKEC C=C(C)C(=O)OCCCCCCCCCCCCCCCCCCCCCCCC 111875301 XGCXMZWJYZLXQE-UHFFFAOYSA-N 422.738 9.708 30 30 HKEC CON=CC(=CNc1ccc(C(F)(F)F)cc1)c1ncc(C(F)(F)F)cc1Cl 2265276541 WJNRYDVASDXDKK-UHFFFAOYSA-N 423.744 5.858 30 30 HKEC CC(/C=C/c1ccccc1)=N\OC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 4323886 KAKKCSUBUWJTLG-GHQMXAPVSA-N 415.276 6.203 30 30 HKEC Cc1onc(-c2c(F)cccc2Cl)c1C(=O)ON=C1C2CC3CC(C2)CC1C3 4323913 HTGMGFJTVHNOND-UHFFFAOYSA-N 402.853 5.411 30 30 HKEC CCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCC)cc2)cc1 97998410 NZUOOQPMLNOOJL-UHFFFAOYSA-N 412.570 7.214 30 30 HKEC biogenic Cn1c(/C=N/Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)nc2ccccc21 6025448 LLGMBRWHGXMAME-YZSQISJMSA-N 404.477 5.143 30 30 HKEC O=C(Nc1ccc(F)cc1)c1ccccc1/N=C/c1cc(Cl)cc(Cl)c1O 1026674 CWKIDHLDIPMLMY-BHGWPJFGSA-N 403.240 5.841 30 30 HKEC C=CCn1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4CC=C)ccc21 3120271 XRGFZEVGDWUXAR-UHFFFAOYSA-N 412.536 7.941 30 30 HKEC C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)C[C@H](O)CC(C)(C)O 12496962 JVBPQHSRTHJMLM-SFGVBZQGSA-N 416.646 5.705 30 30 HKEC endogenous,in-man Cc1noc(-c2ccc(Cl)cc2)c1C(=O)O/N=C(\N)c1ccc(C(C)(C)C)cc1 15924118 BAWIKNJTMONHPS-UHFFFAOYSA-N 411.889 5.078 30 30 HKEC CCCc1c(C(=O)O/N=C/c2c(F)cccc2Cl)cnn1-c1ccc(Cl)cc1 2153103 NCHKVPWMHIGDFG-BRJLIKDPSA-N 420.271 5.462 30 30 HKEC FC(F)(F)c1cccc(CSc2ncc(C(F)(F)F)cc2C(F)(F)F)c1 95703748 XJWSVMJEXPTKFC-UHFFFAOYSA-N 405.285 6.430 30 30 HKEC CC(C)(C)c1csc(-c2ccc(/C=N/OC(=O)Nc3ccc(Cl)cc3)cc2)n1 2154602 AOKXVYZZNUXPEH-FSJBWODESA-N 413.930 6.344 30 30 HKEC CC1=C(C)C(=O)C(CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=CC1=O 257556169 UOKPAMDGYUZMNC-DNVJHFABSA-N 416.690 8.256 30 30 HKEC CSc1scc2c1/C(=N/OC(=O)c1cccc(C(F)(F)F)c1)CC(C)(C)C2 4350455 QNEUWNBJEIXPRF-OEAKJJBVSA-N 413.486 6.022 30 30 HKEC FC(F)(F)c1cc([C@@H](NCc2ccccc2)C(F)(F)F)cc(C(F)(F)F)c1 97957421 YROVQATXZYQEDF-CQSZACIVSA-N 401.272 6.117 30 30 HKEC CCCCCCCC[C@@H]1O[C@H]1CCCCCCCC(=O)OCCCCCC(C)C 100299998 ABXXXZLVKKIAGK-DQEYMECFSA-N 410.683 7.995 30 30 HKEC CCCCCCCCCCCCCCCCCC[N+](C)(C)CCc1ccccc1 59381216 MCOJNUIMGBOXCP-UHFFFAOYSA-N 402.731 8.567 30 30 HKEC CC1=C(C)C(=O)C(CC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)=CC1=O 257556170 UOKPAMDGYUZMNC-XPWALMASSA-N 416.690 8.256 30 30 HKEC O=C1C=C(SCC(=O)c2ccc([N+](=O)[O-])cc2)S[C@@H](c2ccccc2Cl)C1 1038331 XBNSYGBTXQTEMH-GOSISDBHSA-N 419.911 5.453 30 30 HKEC CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCC[C@@H](C)CCCC 111897958 ASCIIAYCECQQJU-QFIPXVFZSA-N 418.618 7.357 30 30 HKEC O=C(ON=C1C(=O)N(c2ccccc2)c2ccccc21)c1ccc(Cl)c(Cl)c1 2265279434 AICDYSDEWVONIU-UHFFFAOYSA-N 411.244 5.233 30 30 HKEC CCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC 111872241 CTWLAMKOJQOQLN-UHFFFAOYSA-N 410.727 9.542 30 30 HKEC C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OCCCCCC(C)C)cc12 267324785 CHGFKROPKIFRHW-OTOHDBPVSA-N 422.613 5.760 30 30 HKEC CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)n1 255978660 IHVPAVRHNZFQKC-IDHHARJASA-N 417.292 5.573 30 30 HKEC CC1(C)[C@@H](C(=O)O[C@H](C#N)c2ccc(Oc3ccccc3)cc2)[C@@H]1C=C(Cl)Cl 299803389 NGALOHODGJDMHA-NLWGTHIKSA-N 416.304 6.178 30 30 HKEC O=C1/C(=C/c2cccn2-c2ccc(C(F)(F)F)cc2)CSc2ccc(Cl)cc21 12369307 CTRXDRJLBKEUEL-JLHYYAGUSA-N 419.855 6.522 30 30 HKEC C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@H]3[C@@H](C)CCC[C@H](C)CO)C[C@H](O)C[C@@H]1O 96030315 LTDVBAXFIVSUFW-YEPVKHAYSA-N 416.646 5.562 30 30 HKEC in-vitro C[C@@H](S)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 78101209 DYNMAFJBSZLBIF-KMAFUCPFSA-N 404.704 7.051 30 30 HKEC CCCCCCCCc1ncccc1/N=C(/O)SCc1ccc(C(C)(C)C)cc1 95827602 OPUZITFFUBBJJK-UHFFFAOYSA-N 412.643 7.761 30 30 HKEC O=C(ON=C(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(Cl)c(Cl)c1 2163171 YBTUAKYVYROJDV-UHFFFAOYSA-N 406.215 5.881 30 30 HKEC CCCCCCCCCCCCCCCC[C@H](C(=O)OC(C)C)S(=O)(=O)O 111849913 XMGMNWKOBLYKGK-HXUWFJFHSA-N 406.629 6.066 30 30 HKEC COc1ccc([C@@H]2Nc3ccc(Cl)cc3[C@](C#CC3CC3)(C(F)(F)F)O2)cc1 22054370 UTEUZELNJWOZOI-WOJBJXKFSA-N 407.819 5.661 30 30 HKEC in-vitro COc1ccc(C(=O)ON=C(c2ccccc2)[C@H]2C[C@H]2c2ccc(OC)cc2)cc1 254287976 JCTNEVXAUVWPEL-GOTSBHOMSA-N 401.462 5.069 30 30 HKEC Oc1ccccc1/C=N/c1ccc(Sc2ccccc2)nc1Sc1ccccc1 4364264 AMMSDZQXKFYJCY-KOEQRZSOSA-N 414.555 6.840 30 30 HKEC COc1ccc(Oc2cccc3c2C(=O)C(=Cc2cccs2)[C@H]3c2ccccc2)cc1 2265276231 YXCOMKFCEGHIGD-VWLOTQADSA-N 424.521 6.961 30 30 HKEC N#CCCN(C(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)C1CCCCC1 4323831 ZFLFOIDQIYQYAO-UHFFFAOYSA-N 409.511 5.435 30 30 HKEC CCCCCCCCCCC(=O)OC[C@@H](C)OC(=O)CCCCCCCCCC 111412948 KRQMPRFXIVBULR-HSZRJFAPSA-N 412.655 7.523 30 30 HKEC C=C(C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]21C 2570124 VEVKLOLYYQLRRV-WQPOQZFBSA-N 424.713 8.233 30 30 HKEC CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](CO)NCCCCCCCC 85605946 CSRGRGSMEUKQSD-CKKASIRQSA-N 411.715 6.916 30 30 HKEC Cc1c(/C=N/c2ccc(OC(=O)Nc3cccc(Cl)c3)cc2)sc2ccccc12 2154547 VXQCOHWEWBLMOH-AFUMVMLFSA-N 420.921 7.225 30 30 HKEC N#Cc1c(-c2cccs2)oc(-n2cccc2)c1-c1cc(Br)cs1 1049002 MVYMYSFGCMHVDC-UHFFFAOYSA-N 401.310 6.161 30 30 HKEC CCCCCCCCC[C@@H](CCCCCCCC(=O)OC(C)C)OS(=O)(=O)O 100300786 TZWHPISATVCAIC-FQEVSTJZSA-N 422.628 5.997 30 30 HKEC CCCCCCCCCCCCc1ccc(C(=N\O)/C(CCCCCC)=N/O)cc1 111902907 IPFUNASTQOWBGI-NBHCHVEOSA-N 416.650 8.129 30 30 HKEC Cc1[nH]c2ccccc2c1C(C#N)(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1 255985961 LQEZPZNYJAKKCW-UHFFFAOYSA-N 408.549 5.466 30 30 HKEC C=C(C)C(=O)OCc1c(Cl)c(Cl)c(COC(=O)C(=C)C)c(Cl)c1Cl 5158251 JFFXSAIBBQCTEU-UHFFFAOYSA-N 412.096 5.539 30 30 HKEC C=CCn1c(C=Cc2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1 2265279325 UTHVETAPJRKJBX-UHFFFAOYSA-N 402.350 6.234 30 30 HKEC CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 96327921 LCFUUGFUQQAYMY-CJAQKTMASA-N 410.686 8.009 30 30 HKEC O=C(C=CNc1ccc(C(F)(F)F)cc1)c1ccc(-n2cnc3ccccc32)cc1 2265279118 HDDQGOIJNHEHEE-UHFFFAOYSA-N 407.395 5.853 30 30 HKEC O=C1c2ccccc2C(=O)N1c1ccccc1/N=C\c1cc(Cl)cc(Cl)c1O 13468511 UAGLUMIEGUNUCD-MYKKPKGFSA-N 411.244 5.250 30 30 HKEC CCCCCCCCCCCCCCCCCC(=O)NC1CC(C)(C)NC(C)(C)C1 110226634 BJYOZDZOZKVTAH-UHFFFAOYSA-N 422.742 7.673 30 30 HKEC C=CCN1C(=O)/C(=C\C(Cl)=C\C=C2\Sc3ccccc3N2C)SC1=S 137132312 GGZCNFWOKAWLEU-ICKKNVMRSA-N 406.985 5.123 30 30 HKEC CCCCCCCc1ccc(C=CC(=O)c2ccc(-n3cnc4ccccc43)cc2)cc1 2265279306 OKBUNDICCAGKCP-UHFFFAOYSA-N 422.572 7.435 30 30 HKEC CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC 59438527 UWFYUJCIYGWNHP-UHFFFAOYSA-N 410.795 9.685 30 30 HKEC Cc1ccc(N=Cc2c(Oc3ccc(C(F)(F)F)cc3)n(C)c3ccccc23)cc1C 254848917 POSWRWXEVPGFGD-UHFFFAOYSA-N 422.450 7.357 30 30 HKEC CCCCCCCCCCCCCCCCCCCCCC1=[N+](C)CCN1CCO 142028374 WJXIYJMYUYDGAQ-UHFFFAOYSA-N 423.750 7.157 30 30 HKEC C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(Oc5ccc([N+](=O)[O-])cc5)ccc4[C@@H]3CC[C@]21C 252428461 FXQAXGWCZPTTRN-QJEZIUSSSA-N 417.505 5.608 30 30 HKEC C=C(C)C(=O)OCC[N+](C)(C)Cc1ccc(CCCCCCCCCCCC)cc1 111902097 WWKMUTWKDBVVLX-UHFFFAOYSA-N 416.670 6.846 30 30 HKEC Clc1ccc(/N=C/c2c(Sc3ccc(Cl)cc3)nc3sccn23)cc1 1035790 NHTYECPJQRMTQV-SRZZPIQSSA-N 404.347 6.604 30 30 HKEC CCCCCCCCCCCCCCCCCCCCCC(=O)NCCCN(C)C 100501639 MNAZHGAWPCLLGX-UHFFFAOYSA-N 424.758 7.876 30 30 HKEC C[C@@H]1C[C@@H](c2ncccc2/N=C(/O)SCc2ccc(C(C)(C)C)cc2)CC(C)(C)C1 33754943 ZXWCLDLSAOWNMY-UYAOXDASSA-N 424.654 7.788 30 30 HKEC Cc1ccc(N=Cc2cc3ccc(C)cc3nc2S(=O)(=O)c2ccccc2)cc1 725447002 NSIYGMFVFJRRNY-UHFFFAOYSA-N 400.503 5.435 30 30 HKEC Cc1cc(C)c(C#N)c(S[C@@H](C(=O)Nc2ccc(C(C)C)cc2)c2ccccc2)n1 3135201 TVEXZXUDZDEVLX-HSZRJFAPSA-N 415.562 6.166 30 30 HKEC CCCCCCCCCCCCCCCCCC(=O)OCCCCCCC(C)C 111426069 XUVVLJKRLAXOKZ-UHFFFAOYSA-N 410.727 9.398 30 30 HKEC COc1ccc([C@@H]2C3=C(C[C@@H](c4cccc5ccccc45)CC3=O)OC(=N)[C@H]2C#N)cc1 261125631 KDIQGUBFKFJMJO-PZGSVQSZSA-N 422.484 5.480 30 30 HKEC Cc1cc(Cl)ccc1NC=CC(=O)c1ccc2noc(-c3cccc(F)c3)c2c1 2265276871 FNRHLMVBSSHXIW-UHFFFAOYSA-N 406.844 6.404 30 30 HKEC C[C@H]1C[C@H](c2ncccc2/N=C(/O)SCc2ccc(C(C)(C)C)cc2)CC(C)(C)C1 33754942 ZXWCLDLSAOWNMY-ICSRJNTNSA-N 424.654 7.788 30 30 HKEC C=CCn1c(Sc2ncnc3sc4c(c23)CCCC4)nnc1-c1ccccc1 4334468 PQAQQYGOSAGJRR-UHFFFAOYSA-N 405.552 5.166 30 30 HKEC CCCCCCCCCCOC(=O)c1ccccc1C(=O)OC[C@@H](CC)CCCC 111897933 GMMDKTJONHGTSN-QFIPXVFZSA-N 418.618 7.357 30 30 HKEC O=C(Nc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1)c1ccccc1O 1041860 UCXZOSZVOVDYMR-FOKLQQMPSA-N 401.249 5.408 30 30 HKEC FC(F)(F)c1ccc(/C=N/Nc2c(Cl)cc(C(F)(F)F)cc2Cl)cc1 4390169 BRQJLDBHQBWVPD-HCBMXOAHSA-N 401.137 6.477 30 30 HKEC CN(C)c1ccc(C=CC=Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1 2265276892 LEMFHMNRAUBWRZ-UHFFFAOYSA-N 417.512 6.967 30 30 HKEC O=C(ON=C(Cc1ccccc1)Cc1ccccc1)c1sc2ccccc2c1Cl 12339706 BBPRYVINQVFCSJ-UHFFFAOYSA-N 419.933 6.553 30 30 HKEC CCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)O 59157326 AQQPJNOXVZFTGE-UHFFFAOYSA-N 410.664 7.737 30 30 HKEC COc1cc(/C=N/C2CCCCCCCCCCC2)ccc1OCc1ccccc1 4376699 AUWKPEWLRITPPF-SGWCAAJKSA-N 407.598 7.366 30 30 HKEC C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1O)O2 13888877 SUPRHWQIFJRUCQ-NYHFZMIOSA-N 424.493 5.307 30 30 HKEC biogenic CCCCCCCCCCCCc1ccc2c(c1)C(=O)c1ccccc1S2(=O)=O 111893461 UTAWAWPYOGOZRM-UHFFFAOYSA-N 412.595 6.527 30 30 HKEC O[C@](Cc1ccccc1)(c1ccccc1)c1ccccc1/N=C/c1ccc2c(c1)OCO2 1048044 VDHVXPKJPAKMII-CZECRJHMSA-N 421.496 5.645 30 30 HKEC CCCCCCCCCCCCCCCCCCOC(=O)[C@@H](C)OC(=O)[C@@H](C)O 60249066 FWTCVFCYYLOCAU-FGZHOGPDSA-N 414.627 6.104 30 30 HKEC CCCCCCCCCCCCCCCC[C@H](c1ccccc1C)S(=O)(=O)O 142771006 FQNJSYWVYFNLQK-XMMPIXPASA-N 410.664 7.795 30 30 HKEC N#C/C(=N\Nc1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1OC(F)(F)F 3138454 NGZTZBWMAJIQRG-ZMOGYAJESA-N 402.159 5.066 30 30 HKEC O=C(Nc1ccc(OC(F)(F)F)cc1)OCc1ccc(C#Cc2ccccc2)s1 3127472 OSUQMFMYOOYHDN-UHFFFAOYSA-N 417.408 5.795 30 30 HKEC CCCCCCCCCCCCCCCCCC(=O)O[C@H](C)CCCCCCCC 111878407 RSLHDXJYFSXVNX-HHHXNRCGSA-N 424.754 9.930 30 30 HKEC Cc1cc(C)c(C#N)c(S[C@H](C(=O)Nc2c(F)cccc2F)c2ccccc2)n1 1042443 UEBOZMBVJZOBAC-FQEVSTJZSA-N 409.461 5.320 30 30 HKEC CC(=O)[C@@]1(Br)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 4216452 GCCIFDUTISMRTG-SCUQKFFVSA-N 411.355 5.189 30 30 HKEC biogenic,in-man CCCCCCCCCCCC(=O)OC[C@@H](CCCCCC)CCCCCCCC 100302619 KMUBFTBPGVULKC-MHZLTWQESA-N 424.754 9.788 30 30 HKEC CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@]45O[C@H]4C(=O)CC[C@]5(C)[C@@H]3CC[C@]12C 2265351338 DNHVTVKDKYLDFF-ANLLESTISA-N 400.647 6.808 30 30 HKEC CCCCCCCCCCCCOS(=O)(=O)Oc1ccc(C)c2cccnc12 31706462 NJSZNNCKAINTGE-UHFFFAOYSA-N 407.576 6.104 30 30 HKEC C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)C[C@@H](O)CC(C)(C)O 12496959 JVBPQHSRTHJMLM-XKGBMWBXSA-N 416.646 5.705 30 30 HKEC endogenous,in-man FC(F)(F)c1cc([C@H](NCc2ccccc2)C(F)(F)F)cc(C(F)(F)F)c1 97957420 YROVQATXZYQEDF-AWEZNQCLSA-N 401.272 6.117 30 30 HKEC O=C(ON(C(=O)c1ccc(F)cc1)C1C2CC3CC(C2)CC1C3)c1ccc(F)cc1 4323947 SYZMGWQKLTZGHY-UHFFFAOYSA-N 411.448 5.004 30 30 HKEC CS/C(=N/C(=O)c1c(Cl)cccc1Cl)NCCc1ccc(Cl)cc1 4323862 ODZZIBYGFPGOSL-UHFFFAOYSA-N 401.746 5.338 30 30 HKEC CCCCCCCCCCCCc1ccc(C(C[N+](C)(C)C)C[N+](C)(C)C)cc1 238790576 ZQBNPCUWBOCDGF-UHFFFAOYSA-N 404.727 6.646 30 30 HKEC C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OCCCCCC(C)C)cc12 267324786 CHGFKROPKIFRHW-SJRZMVRYSA-N 422.613 5.760 30 30 HKEC CCCCCCCCCCCCCC(=O)N(CCS(=O)(=O)O)C1CCCCC1 100304318 PSDXBZRUYLXMLG-UHFFFAOYSA-N 417.656 5.737 30 30 HKEC N#Cc1c(Cl)cccc1Oc1ccc(-c2ccn(-c3ccc(Cl)cc3)n2)cc1 1024343 UNZDAVQVQUMKCQ-UHFFFAOYSA-N 406.272 6.510 30 30 HKEC CCCCC#Cc1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)n2C)o1 3138337 MYFDIYFPYSZRGF-UHFFFAOYSA-N 420.365 6.216 30 30 HKEC O=C1/C(=C2\Nc3c(Cl)cc(Cl)cc3C2=O)Nc2c(Cl)cc(Cl)cc21 147999304 ZMTSIOINQVCKKT-BUHFOSPRSA-N 400.048 5.428 30 30 HKEC CCCCCCCCCCCCCCCCCC[N+](C)(C[C@H](C)O)C[C@H](C)O 111903758 JKSBHVYQMZLTGY-DQEYMECFSA-N 400.712 6.456 30 30 HKEC CCCCCCCCCC[C@@H](COC[C@@H]1COC(C)(C)O1)OCc1ccccc1 196350120 VGONEZIAWRPKDA-BJKOFHAPSA-N 406.607 6.271 30 30 HKEC Fc1c(F)c(F)c2c(c1F)c1c(F)c(F)c(F)c(F)c1p2-c1ccccc1 137946055 DFRFHJHBERRSBR-UHFFFAOYSA-N 404.196 7.082 30 30 HKEC CCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1ccc(Cl)cc1 111896299 VEJYWIGNOBBOHW-UHFFFAOYSA-O 410.066 6.344 30 30 HKEC Cc1ccc(NC(=O)ON=C2CCCC[C@@H]2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 254386109 RSCBIAJZPGFUMW-MRXNPFEDSA-N 412.402 5.074 30 30 HKEC aggregator Cn1c(SCc2ccccc2Cl)nnc1-c1cncc(C#Cc2ccccc2)c1 4363209 OSZALLNJMSZOGH-UHFFFAOYSA-N 416.937 5.223 30 30 HKEC N#Cc1c(Cl)ncc2c1N(O)c1ccccc1[C@@H]2OC(=O)c1cccc(Cl)c1 653355 IAPFUJGSKFXHBT-SFHVURJKSA-N 412.232 5.047 30 30 HKEC CC[C@@](C#N)(c1ccccc1)c1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1 2143983 ZXLQTUBNYVGHST-VXYCCBPDSA-N 409.316 6.669 30 30 HKEC CSc1nc(COc2ccc(C(C)(C)C)cc2)nc(-c2ccc(Cl)cc2)c1C#N 3125886 BMJZALOKPOPLQD-UHFFFAOYSA-N 423.969 6.267 30 30 HKEC Clc1cccc(Cl)c1CON=Cc1c(-c2ccccc2)nc2n1CCS2 254763320 CWJORMLVBATDTA-UHFFFAOYSA-N 404.322 5.513 30 30 HKEC aggregator CSc1nc(-c2ccccc2)nc(Sc2ccc(Cl)cc2Cl)c1C#N 2154333 VGJORISJKQIOLS-UHFFFAOYSA-N 404.347 6.195 30 30 HKEC CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@]45O[C@H]4C(=O)CC[C@]5(C)[C@H]3CC[C@]12C 2265351341 DNHVTVKDKYLDFF-ZGABCEEHSA-N 400.647 6.808 30 30 HKEC FC(F)(F)Oc1ccccc1/C=N/OCc1csc(-c2ccc(Cl)cc2)n1 3119775 FAXJAOGCBOPCMT-NUGSKGIGSA-N 412.820 5.913 30 30 HKEC C=CC[N@@+](CCCCCCCC/C=C\CCCCCCCC)(C[C@H](C)O)C[C@@H](C)O 267324801 DCWUODGUDSFVIG-LFMBFXNDSA-N 424.734 6.788 30 30 HKEC Cc1ccc(NC(=O)ON=C2CCCC[C@H]2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 254386105 RSCBIAJZPGFUMW-INIZCTEOSA-N 412.402 5.074 30 30 HKEC aggregator N#C[C@H](/C(=N/c1ccccc1)SCc1ccc(Cl)cc1)c1nc2ccccc2[nH]1 4333624 KSPWVOINODDDOG-HGFVNXKRSA-N 416.937 6.487 30 30 HKEC COc1ccc(CC2CCC(=NOC(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 4301243 KPQIATQAVKARPU-UHFFFAOYSA-N 405.416 5.660 30 30 HKEC Cc1ccc(C)c(C(=O)c2ccc3c(c2)C(=O)C(c2nc4ccccc4cc2O)=C3O)c1 100053406 PGAAWVKSUVQIOT-UHFFFAOYSA-N 421.452 5.411 30 30 HKEC COc1ccc(C(=O)ON=C(c2ccccc2)[C@@H]2C[C@@H]2c2ccc(OC)cc2)cc1 254287974 JCTNEVXAUVWPEL-DHIUTWEWSA-N 401.462 5.069 30 30 HKEC CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCCCCCC 100072752 BTCSWCWVQVIBDB-YPKPFQOOSA-N 422.738 9.708 30 30 HKEC CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCC[C@H](C)CC 111897964 IQEHDTICMJAPEW-JOCHJYFZSA-N 418.618 7.357 30 30 HKEC C(=NN(c1ccccc1)c1ccccc1)c1ccc2c(c1)CCCN2c1ccccc1 255987446 MGVOXDNHVAEIHH-UHFFFAOYSA-N 403.529 6.943 30 30 HKEC CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H]4O[C@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]12C 2265351671 PRYIJAGAEJZDBO-PZONOONXSA-N 402.663 6.600 30 30 HKEC CCCCCCCC/C=C/CCCCCCCC(=O)N(C)CCS(=O)(=O)O 71129798 GXJQMKFJQFGQKV-ZHACJKMWSA-N 403.629 5.370 30 30 HKEC CCCCCCCC[C@H](CCCCCCCCC(=O)OCCC)OS(=O)(=O)O 100062104 SUTCEVNHTBOKTI-HXUWFJFHSA-N 422.628 5.999 30 30 HKEC N/C(=N\OC(=O)Nc1ccc(Cl)cc1)c1cccc(CSc2cccs2)c1 8637183 QQWGCVIJPCVEGW-UHFFFAOYSA-N 417.943 5.563 30 30 HKEC C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)[C@@H](F)CCC(C)C 38791706 BULPIFATHWIAFY-NIRSYVJSSA-N 402.638 7.567 30 30 HKEC CCCC[C@@H](CC)Cn1c2ccccc2c2cc(B3OC(C)(C)C(C)(C)O3)ccc21 953012776 FJWSYCLXMVHHPL-LJQANCHMSA-N 405.391 6.310 30 30 HKEC Cc1c(C)c(C)c(C(=O)/C(=N/OCc2cccc(C#N)c2)c2ccccc2)c(C)c1C 4322396 YHCTWLWSBMWKNC-PBBVDAKRSA-N 410.517 5.904 30 30 HKEC COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(C)nn3-c2ccccc2)c1 1035424 GRTAAKOEKQHESY-QHCPKHFHSA-N 413.521 5.390 30 30 HKEC FC(F)(F)c1ccc(N=Cc2c(-c3ccc(Cl)cc3)nc3sccn23)cc1 255966611 CFMYNFNCDPOYJG-UHFFFAOYSA-N 405.832 6.486 30 30 HKEC CC1C/C(=C\C=C\c2ccc(N=[N+]=[N-])cc2)C(=O)/C(=C/C=C/c2ccc(N=[N+]=[N-])cc2)C1 59142993 CQKOEPBDZWNFFC-SEAHDFQGSA-N 422.492 8.149 30 30 HKEC CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CCS(=O)(=O)O 71129795 GXJQMKFJQFGQKV-KHPPLWFESA-N 403.629 5.370 30 30 HKEC COc1ccc([C@H]2c3c(ccc4ccccc34)O[C@]23C(=O)C=Cc2ccccc23)cc1 1037983 PRBJHYKJHVJKNX-WUFINQPMSA-N 404.465 5.864 30 30 HKEC O=C1CS/C(=N\c2cc(Cl)cc(Cl)c2)N1c1cc(Cl)cc(Cl)c1 3180317 JSAXRTBMEFRYOO-HKWRFOASSA-N 406.121 6.068 30 30 HKEC C=C[C@](C)(CCC=C(C)C)OC(CCc1ccccc1)O[C@](C)(C=C)CCC=C(C)C 33608453 AKQBPDWFCDLKKL-FQLXRVMXSA-N 424.669 8.361 30 30 HKEC C/C(=N\Nc1c(C)cccc1Cl)c1ccc(Oc2ncc([N+](=O)[O-])s2)cc1 4394844 XWMQNMFTPRLCNP-CIAFOILYSA-N 402.863 5.642 30 30 HKEC CC(C)=CCC1=C(O)C(C(=O)C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O 105506055 GEXOPZHAKQAGLU-UHFFFAOYSA-N 400.559 6.474 30 30 HKEC CC(C)(C)c1ccc(C(=O)Oc2ccc(N=Cc3ccc4c(c3)OCO4)cc2)cc1 252612443 ITHHAMXFKSCSDS-UHFFFAOYSA-N 401.462 5.683 30 30 HKEC CO/N=C1\CC(C)(C)Cc2c(C(=O)Nc3ccc(Cl)cc3)sc(SC)c21 4349950 ARNANDBSMUPAPX-HYARGMPZSA-N 408.976 5.699 30 30 HKEC CCOC(=O)c1sc(N/N=C/c2ccccc2Cl)c2c1CC(C)(C)CC2=O 4351168 VNEUKEWBVQAOBC-SSDVNMTOSA-N 404.919 5.179 30 30 HKEC CCCCCCOC(=O)CCCCCCC[C@@H]1O[C@@H]1C[C@@H]1O[C@@H]1C[C@@H]1O[C@H]1CC 256088962 ODDDMQMTMZOLCZ-DVDCVZMFSA-N 410.595 5.333 30 30 HKEC CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)N(CCNCC)OC(C)=O 141700527 CAWUNVXZNYDOCP-YHTMAJSVSA-N 406.611 5.492 30 30 HKEC CCCCCCCCCCCCSC(=S)S[C@](C)(C#N)CCCCO 2265369546 BSYNDNMDRRCCLN-FQEVSTJZSA-N 403.723 7.103 30 30 HKEC CCCCCCCCCCCCCOP(Oc1ccccc1)Oc1ccccc1 100310781 OGVJEUDMQQIAPV-UHFFFAOYSA-N 416.542 8.699 30 30 HKEC CCCCCCCCOc1ccc(-c2ncc(OCCCCCCCC)cn2)cc1 136206770 IETWSNMXSKALFY-UHFFFAOYSA-N 412.618 7.622 30 30 HKEC N#Cc1c(S/C=C(\O)c2cc3ccccc3o2)nc2c(c1C(F)(F)F)CCCC2 100233195 ABCAWUXSEMWROP-WJDWOHSUSA-N 416.424 6.246 30 30 HKEC COc1ccc(C(=O)ON=C(c2ccccc2)[C@@H]2C[C@H]2c2ccc(OC)cc2)cc1 254287979 JCTNEVXAUVWPEL-XZOQPEGZSA-N 401.462 5.069 30 30 HKEC CCN(Cc1ccccc1)c1ccc(/C=N/N(c2ccccc2)c2ccccc2)c(C)c1 90398645 UQUABALWHGKKTJ-JBASAIQMSA-N 419.572 7.194 30 30 HKEC CCCCCCCCCCCCCCCCCCc1ccc(C)c(S(=O)(=O)O)c1 223743572 FOQDXPHGOUZODH-UHFFFAOYSA-N 424.691 8.046 30 30 HKEC CCCc1c(C(=O)O/N=C/c2ccc(Cl)cc2Cl)cnn1-c1ccccc1 2158490 SRXHVBPQNIYROU-WYMPLXKRSA-N 402.281 5.323 30 30 HKEC C/C(=N\Nc1c(Cl)cc(Cl)cc1Cl)c1ccc(C#CC(C)(C)O)s1 4362613 XJITXQYDTJEVDW-UFFVCSGVSA-N 401.746 5.667 30 30 HKEC CC(C)Sc1nc2sccn2c1C=NOCc1c(Cl)cccc1Cl 2265279484 QDBQEORXDCBNDH-UHFFFAOYSA-N 400.356 5.754 30 30 HKEC CCCCCCCC[C@@H](CCCCCCCCCOC(C)=O)OS(=O)(=O)O 100298676 WGSSXAXPQCFBQD-FQEVSTJZSA-N 408.601 5.609 30 30 HKEC