smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=S(=O)(NCc1ccc(C(F)(F)F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 2150848 BARRKLMMKGALNN-UHFFFAOYSA-N 451.310 5.222 30 30 JKEC Cc1ccc(C(=O)Nc2ccccc2Sc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)cc1 12369985 DGTLHYFVTRLESC-UHFFFAOYSA-N 495.551 7.413 30 30 JKEC CCCCCCC[C@@H]1CC/C(=C\c2ccc(/C=C3\CC[C@@H](CCCCCCC)C3=O)cc2)C1=O 95707573 UNIXTHBKVSWLBV-SLLYORDOSA-N 462.718 9.133 30 30 JKEC CCCCCCCCCCCCCCCCCC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)[C@@H]1C 100389540 FYPRBIXLZLEHLW-HSZRJFAPSA-N 492.726 7.534 30 30 JKEC COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5C=O)[C@@]4(C)CC[C@@]3(C)[C@@H]2C1 605706726 HFOZJSCLBUTFCX-ZIVWEKAESA-N 494.628 5.877 30 30 JKEC CCCCCCCCCCCCCCCCCCCCCC1=[N+](CCO)CCN1CCO 60258109 APTRXUROJJZGQE-UHFFFAOYSA-N 453.776 6.520 30 30 JKEC CCCCCN(CCC#N)c1ccc(/N=N/c2nc3ccc(Cl)cc3s2)c(NC(C)=O)c1 103835899 HMQPYUOIUSLRKH-ZQHSETAFSA-N 469.014 7.234 30 30 JKEC CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)C[N+](C)(C)C 111888025 GVFVUKOGNCJEDU-HHHXNRCGSA-N 456.776 7.419 30 30 JKEC N/C(=N/OC(=O)c1cc(-c2ccccc2)c(C(F)(F)F)s1)c1cccc(C(F)(F)F)c1 12369004 DCORTDBPPWPWJI-UHFFFAOYSA-N 458.383 5.930 30 30 JKEC CC1=C(C[C@@H]2O[C@]2(C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O 267330443 XIKNTKPLCMKTSC-CVMXBRIMSA-N 466.706 8.369 30 30 JKEC CCCCCCCCc1ccc(CC[C@](CO)(COC(C)=O)NC(=O)OCc2ccccc2)cc1 103744146 HBCMAEYSNRMDSJ-LJAQVGFWSA-N 483.649 5.743 30 30 JKEC N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)NNc2c(Cl)cncc2Cl)cc1 1032177 QKRAQGZMXYQFHY-UHFFFAOYSA-N 469.737 5.011 30 30 JKEC C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=C[C@H](O)[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C 85937135 NRSIOSASQDHZSI-OTNSLKBZSA-N 498.704 5.716 30 30 JKEC Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1-c1c(N)cc(C(F)(F)F)cc1C(F)(F)F 196491159 JIEDEAIODWKRSB-UHFFFAOYSA-N 456.230 6.593 30 30 JKEC Cc1c(C(=O)O/N=C/c2ccc(Cl)cc2Cl)sc2nc(-c3ccc(Cl)cc3)nn12 2157525 NZEYIHBZXBLIIY-NUGSKGIGSA-N 465.749 5.917 30 30 JKEC CCCC[C@H](C)Nc1cc(NC(C)=O)c(/N=N/c2c(C#N)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC 111408677 NBZOZPOZCNYOOL-IEUSNURDSA-N 483.485 5.748 30 30 JKEC CCCCCCCCCCCCCC(=O)NCCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)O 1615773647 XXFBWMHPFLUIES-RUZDIDTESA-N 490.685 6.354 30 30 JKEC CSc1sc(NC(=O)Nc2ccc(F)c(Cl)c2)c(-c2ccc(Cl)cc2)c1C#N 2157412 YCJOLHVWSOFFRH-UHFFFAOYSA-N 452.363 7.099 30 30 JKEC C#CC1(NC(=O)c2ccccc2C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCCC1 8626519 HHQRACKUTQEDGM-UHFFFAOYSA-N 482.424 6.042 30 30 JKEC CCC(=O)Nc1cc(N(CC)CC)ccc1/N=N/c1c(Br)cc([N+](=O)[O-])cc1C#N 31302646 IGUCIQQRHZUQKG-OCOZRVBESA-N 473.331 5.839 30 30 JKEC O=C(C[C@H]1S/C(=N/c2ccc(C3CCCCC3)cc2)NC1=O)Nc1ccc(OC(F)(F)F)cc1 12368744 PNPNALAFJBTBHH-HXUWFJFHSA-N 491.535 5.881 30 30 JKEC C[C@]12CC[C@H]3[C@@H](CC[C@H]4C/C(=N\Oc5ccc([N+](=O)[O-])cc5)[C@H](Cl)C[C@@]43C)[C@@H]1CC[C@@H]2O 33839134 FSSASQYIDSGHST-BWYVWVFTSA-N 461.002 5.951 30 30 JKEC C/C(=N\Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])c1cc(Cl)cc(Cl)c1O 20414135 IQOLQMMHODUDEP-AERZKKPOSA-N 453.160 5.370 30 30 JKEC COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(Cl)c(Cl)c2)C(C)C)cc1OC 31474617 XQDBPRYSHPUSTJ-VWLOTQADSA-N 463.449 6.383 30 30 JKEC Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(Cl)cc1Cl)C1=C(CC(C)(C)CC1=O)N2 1035416 GVAZXMUKVIFNCY-QFIPXVFZSA-N 452.385 6.688 30 30 JKEC CCCCCCCCCCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1/C2=N\O 95742855 RUFZAFGGNYJRSG-SHHOIMCASA-N 483.521 6.398 30 30 JKEC N#Cc1c(C=Cc2cccc([N+](=O)[O-])c2)nc2c(c1-c1ccc3c(c1)OCO3)C(=O)c1ccccc1-2 2265279386 NHNGCIJPBQERTQ-UHFFFAOYSA-N 473.444 5.639 30 30 JKEC C[C@@]12CC[C@]3(C)C4=CC(O)=C5C(=CC(=O)C(O)=C5O)[C@]4(C)CC[C@@]3(C)[C@@H]1C[C@](C)(C(=O)O)CC2 238760118 BDBMWOXJSYMJMF-ARJLCBDESA-N 468.590 6.079 30 30 JKEC C/C(=N\OC(=O)c1ccc(C(F)(F)F)cc1)c1csc(COc2ccc(Cl)cc2)n1 12369740 MTHYXOLNIVPWSS-RPPGKUMJSA-N 454.857 5.975 30 30 JKEC CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(OC[C@H](C)CC)cc3)cc2)cc1 196400314 IXGWHDVMJXPFPL-RUZDIDTESA-N 488.668 8.737 30 30 JKEC COC(=O)c1ccccc1Sc1c(C=NOCc2ccc(Cl)cc2)c(C(F)(F)F)nn1C 254876351 VYCFWWCLHCCCHF-UHFFFAOYSA-N 483.899 5.581 30 30 JKEC aggregator C=CCOc1nc(NCCCCCCCCCCCCCCCCCC)nc(OCC=C)n1 111876233 ZRNQZNVHSWATQN-UHFFFAOYSA-N 460.707 7.675 30 30 JKEC C=CCn1c(SCC(=O)Nc2cc(C)nn2-c2ccccc2)nnc1-c1ccc(Cl)cc1 1035413 JLTSSNDTZHYPCE-UHFFFAOYSA-N 464.982 5.009 30 30 JKEC N#Cc1c(-c2cccs2)cc(-c2cccs2)nc1OCC(=O)c1ccc(-c2ccccc2)cc1 8636930 FXGFXUPAGPSDGG-UHFFFAOYSA-N 478.598 7.339 30 30 JKEC CO/N=C1\CC(C)(C)Cc2c(-c3ccn(C(=O)Nc4ccc(Cl)cc4)n3)sc(SC)c21 12367027 OSRBIWWEAMOJIW-YZSQISJMSA-N 475.039 6.390 30 30 JKEC N/C(=N/OC(=O)Nc1ccc(Cl)cc1)c1ccc(Oc2c(Cl)cncc2Cl)cc1 12369959 MPIWBCMKOHMIRM-UHFFFAOYSA-N 451.697 5.703 30 30 JKEC O=C(Nc1cccc(C(F)(F)F)c1)C(=NNc1cccc(C(F)(F)F)c1)C(=O)C(F)(F)F 254647438 ZNZDDRQHMWUTJB-UHFFFAOYSA-N 471.279 5.262 30 30 JKEC O=[N+]([O-])c1cc(C=NOCc2ccc(Cl)c(Cl)c2)ccc1SCc1ccc(Cl)cc1 254849191 MEWWTFNGCOHLSA-UHFFFAOYSA-N 481.788 7.398 30 30 JKEC C=C(C)[C@@H]1CC[C@]2(C(=O)OCC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 2265347476 MBTSBKXDXTZBAK-GKMZBMDBSA-N 482.749 7.776 30 30 JKEC CCCCCCCC/C=C/CCCCCCCCN(C[C@H](O)C[N+](C)(C)C)C[C@@H](O)C[N+](C)(C)C 141754667 KGXAGMCVRBSCSN-VDBJOBEVSA-N 499.869 5.460 30 30 JKEC C=CCn1c(Sc2ncnc3c2sc2nc(C)cc(C)c23)nnc1-c1ccc(Cl)cc1 8636901 DUKVMXUPGPCBKN-UHFFFAOYSA-N 465.007 6.105 30 30 JKEC O=C1ON=C(c2ccccc2)/C1=C1\SC(C(=O)c2cccs2)=NN1c1ccc(Cl)cc1 8636963 FZKJJCZCBBTSFV-HEHNFIMWSA-N 465.943 5.324 30 30 JKEC C=CCN(CC=C)c1cc(NC(C)=O)c(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC 33609047 DKEXINVRFGWAKP-OCOZRVBESA-N 488.888 5.717 30 30 JKEC O=S(=O)(c1ccc(Cl)cc1)[C@@H](C=Cc1ccccc1)C=NOCc1ccc(Cl)cc1Cl 2265276506 OVOJBRBTUAYQGJ-QFIPXVFZSA-N 494.827 6.705 30 30 JKEC N#C[C@@H](c1ccc2c(c1)OCO2)N(Cc1ccccc1)C(=O)c1sc2ccccc2c1Cl 1026623 SGZOEMMNTPHRDE-IBGZPJMESA-N 460.942 6.191 30 30 JKEC C=CCn1c(CSc2nc(-c3ccccc3)cn2-c2ccc(OC)cc2OC)n[nH]c1=S 1036501 WFLXQVOASSCWHW-UHFFFAOYSA-N 465.604 5.289 30 30 JKEC CCCCCCCCCCCCCCC[C@@H]1OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)O1 43598092 BNPIZQMQRQGCAL-DNQXCXABSA-O 480.647 6.049 30 30 JKEC CCCCCCCCc1ccc(CC[C@@](CO)(COC(C)=O)NC(=O)OCc2ccccc2)cc1 72399331 HBCMAEYSNRMDSJ-GDLZYMKVSA-N 483.649 5.743 30 30 JKEC in-vitro FC(F)(F)[C@@H]1C[C@@H](C(F)(F)F)CN(C(=Nc2ccccc2Cl)SCc2ccccc2)C1 1082837690 YJBXCHMFQGLDPF-HZPDHXFCSA-N 480.905 7.324 30 30 JKEC CCCCCCCCNc1ccc2c(c1)[C@@]1(OC(=O)c3ccccc31)c1ccc(N(CC)CC)cc1O2 100050859 NMDQDUHQWBIVNL-YTTGMZPUSA-N 498.667 7.873 30 30 JKEC CN(CCCCCCCCCCC[N@+](C)(CCO)CC(=O)c1ccccc1)CCc1ccccc1O 299803482 SRSJNQQDNQMMKL-MGBGTMOVSA-O 497.744 5.699 30 30 JKEC CCCCCCCCCCCCCCCC/C=C/[N+](Cc1ccccc1)(C[C@H](C)O)C[C@H](C)O 145714220 QDRZPEGBLXQMPF-CZCQNMCQSA-N 474.794 8.150 30 30 JKEC Cc1onc(-c2c(F)cccc2Cl)c1-c1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1 12369479 MEELRYRUQUHVKM-UHFFFAOYSA-N 491.750 7.197 30 30 JKEC CCCCCCCC/C=C/CCCCCCCC[N+](C)(CCOCCO)CCOCCO 111906943 XFZLRAZJSGCCPK-ZHACJKMWSA-N 458.748 5.488 30 30 JKEC Cc1cccc(C(=O)Oc2ccccc2/C=N/N=C2\SCC(=O)N2c2cccc(Cl)c2)c1C 2143830 PJAVXGAFINPFRN-CJVXNKBJSA-N 477.973 5.646 30 30 JKEC C#CC(F)(F)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](c3ccc(C4CC4)cc3)C[C@]21C 888087007 OWPPSPZDYGHPAN-CLPQFWGYSA-N 462.580 6.463 30 30 JKEC CCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@@H](C)CC)cc2)cc1 100311341 KOWGBOBLPFEEBC-VWLOTQADSA-N 452.679 8.794 30 30 JKEC N/C(=N/OC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)c1ccc(C(F)(F)F)cc1 12340312 OFEXRZFMVOLVSS-UHFFFAOYSA-N 476.764 5.041 30 30 JKEC CC1(C)CC[C@]2(C(=O)O)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 40565482 YBQNDQPJEDCKNJ-WYHZHJHGSA-N 483.693 6.882 30 30 JKEC 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@@H](OCCCO)[C@H]1O 84339034 FZEXGDDBXLBRTD-BPHNZSRVSA-N 490.725 5.082 30 30 JKEC N/C(=N\c1cc(Cl)cc(Cl)c1)SCc1ccc(/C=C/c2c(F)cccc2Cl)cc1 8648125 HELLJMCHMOVNDC-CMDGGOBGSA-N 465.808 7.836 30 30 JKEC Clc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ncnc3c2cnn3-c2ccccc2)cc1 12340611 ZDZCEKNXUMUKGS-IBBHUPRXSA-N 490.958 5.768 30 30 JKEC CCCCCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCCCC 78811299 UTLUBBFIVPRZFF-UHFFFAOYSA-N 482.790 9.475 30 30 JKEC CCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCCC 111338839 GHKVUVOPHDYRJC-UHFFFAOYSA-N 482.790 9.475 30 30 JKEC C/C(=N\Nc1c(Cl)cc(Cl)cc1Cl)c1cc(F)ccc1OC(=O)c1ccccc1F 8626637 RHXJEIZBXVKKAW-LUOAPIJWSA-N 469.702 6.980 30 30 JKEC CCCCCCCCCCCCCCCCCCOc1cccnc1[C@@H]1C[C@H](C)CC[C@H]1C(C)C 253608295 JSNFFSYVCPITSI-MJSOWUPRSA-N 485.841 10.898 30 30 JKEC COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5C=O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 35880869 HFOZJSCLBUTFCX-NLVUKCNFSA-N 494.628 5.877 30 30 JKEC biogenic CCCCCCCC[C@H](C)COC(=O)c1ccccc1C(=O)OC[C@@H](C)CCCCCCCC 103831079 KROXVIOWGRNMQS-UIOOFZCWSA-N 474.726 8.774 30 30 JKEC O=S(=O)(Oc1ccc(N=Cc2cccc3ccccc23)cc1)c1ccc(Br)cc1 252631128 VILNRDNECMWOJP-UHFFFAOYSA-N 466.356 6.121 30 30 JKEC O=C(C=CNc1ccc(Cl)c(Cl)c1)c1cccc(OCc2c(F)cccc2Cl)c1 2265279271 ZURNCIDQBGJYTR-UHFFFAOYSA-N 450.724 7.173 30 30 JKEC CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC(C)C 111912236 IKSMHHLEDXGDIF-UHFFFAOYSA-N 460.699 8.528 30 30 JKEC N#Cc1cn(-c2ccccc2)nc1[C@@H]1[C@@H](c2ccccc2)C(c2ccccc2)=NN1c1ccccc1 12340681 HFKLDLRVXQVOMM-IZEXYCQBSA-N 465.560 6.493 30 30 JKEC C=C(CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 118912791 BYIMYSSYXBYIBJ-MSMWVFFQSA-N 482.793 8.986 30 30 JKEC biogenic CSc1sc(Br)c2c1/C(=N/OC(=O)c1ccc(Cl)cc1)CC(C)(C)C2 12367034 SVAAZKJHTFESLL-FYJGNVAPSA-N 458.830 6.419 30 30 JKEC CCCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCCCC 60148730 XEJNLUBEFCNORG-UHFFFAOYSA-N 462.696 9.742 30 30 JKEC COc1ccc(C(C)=O)cc1CS/C(=N/S(=O)(=O)c1ccccc1)Nc1cccc(F)c1 13466632 XIFXAAIVJHPQPH-UHFFFAOYSA-N 472.563 5.127 30 30 JKEC FC(F)(F)c1ccc(-n2cccc2/C=N/Nc2c(Cl)cc(C(F)(F)F)cc2Cl)cc1 12369309 CBVGHTWRZBCQRV-ORBVJSQLSA-N 466.212 7.268 30 30 JKEC C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C=C(O)C(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@]1(C)O 257417070 FMTPULGTIHBJRT-ALCSJGQDSA-N 484.677 6.074 30 30 JKEC biogenic CCCCCCCCCCCCCCC[C@@](CCCS(=O)(=O)O)(CC(=O)N(C)C)NCCC 223455209 ZPFONBYFBJBRPQ-AREMUKBSSA-N 490.795 6.352 30 30 JKEC C=C1CC[C@H](OS(=O)(=O)O)C/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O 223753470 ABCWYYHMKLOVPI-LBFATEQNSA-N 480.711 6.561 30 30 JKEC CCOC(=O)c1c(CS(=O)(=O)c2cccc(C(F)(F)F)c2)oc2c(F)c(F)c(F)c(F)c12 12369031 LAKWRLJPKZNHLQ-UHFFFAOYSA-N 484.345 5.159 30 30 JKEC C=CCO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 39602001 JCRSRTNSCMLGIN-SXRBVZPYSA-N 488.580 5.199 30 30 JKEC CCCCCCCCCCOc1ccc(Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1 60257806 RLTLYWLNLOBLMQ-UHFFFAOYSA-N 455.598 7.725 30 30 JKEC CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@]45O[C@@H]4[C@@H](OCc4ccccc4)CC[C@]5(C)[C@H]3CC[C@@]21C 2265351445 KUNPIBJTAUCDTB-BAGJHRNRSA-N 492.788 8.824 30 30 JKEC CCCCCCCCCCCCN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 100105211 PVGSRFBCZFJQFT-UHFFFAOYSA-N 453.237 7.817 30 30 JKEC CCCCCCCCCCCC(=O)OCCSCCOC(=O)CCCCCCCCCCC 100302719 WPBODUUNDQPEQB-UHFFFAOYSA-N 486.803 8.648 30 30 JKEC CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC1=C(CF)C(=O)c2ccccc2C1=O 31416953 OTJGSPMUSQGSSM-ISJGIBHGSA-N 470.713 9.187 30 30 JKEC CCCCCCCCCCCCCCCCNC(=O)c1cc(S(=O)(=O)O)c2ccccc2c1O 100057993 HKSPJVKLVSMGRD-UHFFFAOYSA-N 491.694 7.003 30 30 JKEC CCCCCCCCCCCCP(CCCCCCCCCCCC)C1CCCCC1 103833043 LTOGYKDPAPFFOG-UHFFFAOYSA-N 452.792 11.643 30 30 JKEC O=[N+]([O-])c1cc(C=NOCc2c(Cl)cccc2Cl)ccc1SCc1ccc(Cl)cc1 254762822 CVAYKWKIEAPITP-UHFFFAOYSA-N 481.788 7.398 30 30 JKEC Clc1ccc(-c2nc3sc4c(n3c2C=NOCc2ccc(Cl)cc2Cl)CCCC4)cc1 2265279276 ZZTUFEPQUKSMLY-UHFFFAOYSA-N 490.843 7.453 30 30 JKEC COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1ccc2c(c1)CCC(C)(C)O2 1032758 DRGHEIZUDODIBZ-RXFWQSSRSA-N 475.560 5.464 30 30 JKEC C#CC1(NS(=O)(=O)c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)CCCCC1 8618015 MOKDJMONQASOSX-UHFFFAOYSA-N 450.969 5.014 30 30 JKEC CCOC(=O)c1cc(C#N)c(Sc2nc(-c3cc(Cl)cc(Cl)c3)n[nH]2)nc1C(F)(F)F 3129615 QPEFBDSPNXAZCT-UHFFFAOYSA-N 488.278 5.392 30 30 JKEC O=S1(=O)CC2=C(SCC/C2=N\Nc2c(Cl)cc(Cl)cc2Cl)c2cc(Cl)ccc21 12368936 JQBSHAROJGCULL-HZHRSRAPSA-N 494.252 6.404 30 30 JKEC CCCCCCCCCCCCCCCCCC(=O)O[C@H](CC(C)C)C[C@H](C)CC(C)C 100307108 QCFGBQPPERBYMA-FQLXRVMXSA-N 452.808 10.278 30 30 JKEC CCCCCCCCCCCCCCCC/C=C/[N+](Cc1ccccc1)(C[C@@H](C)O)C[C@@H](C)O 111883020 QDRZPEGBLXQMPF-HGDGAQOJSA-N 474.794 8.150 30 30 JKEC CC(=O)Oc1ccc2c(c1)Oc1ccccc1[C@]21OC(=O)c2cc(OC(C)=O)c(N=[N+]=[N-])cc21 299754829 WVXOKRPCBHVXBG-DEOSSOPVSA-N 457.398 5.047 30 30 JKEC C#CCSc1nnc(-c2cc(C(C)(C)C)nn2Cc2ccc(Cl)cc2Cl)n1-c1ccccc1 12370084 CLMZTGILYMIKTC-UHFFFAOYSA-N 496.467 6.509 30 30 JKEC CCCCCCCCCc1ccccc1O[PH](=O)Oc1ccccc1CCCCCCCCC 111868196 OZCYNULLIUZMAR-UHFFFAOYSA-N 486.677 10.120 30 30 JKEC CCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)Cc1cccc2ccccc12 103833458 HSIDAMPUSJRXTN-UHFFFAOYSA-N 468.746 8.441 30 30 JKEC Fc1ccc(C(=NOCc2ccc(Cl)cc2Cl)[C@H]2C[C@H]2c2c(F)cccc2Cl)cc1 2265279201 HKOIZFBHWVZPPJ-MSOLQXFVSA-N 466.742 7.650 30 30 JKEC S=C(N/N=C/c1c(Sc2ccc(Cl)cc2)nc2sccn12)Nc1ccc(Cl)cc1 12369855 COIJABDCLZNMPV-SSDVNMTOSA-N 478.455 6.174 30 30 JKEC O=[N+]([O-])c1cc(C=NOCc2ccc(Cl)c(Cl)c2)ccc1Sc1ccc(Cl)cc1 254714232 HNDQBPAVJHZJDM-UHFFFAOYSA-N 467.761 7.257 30 30 JKEC C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 118912790 BYIMYSSYXBYIBJ-HDBRRRHRSA-N 482.793 8.986 30 30 JKEC biogenic CCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCC 96095366 YEHRXIRYXGNEDS-PEZBUJJGSA-N 478.846 11.268 30 30 JKEC in-vitro CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@H](C(C)C)CC[C@]4(C=O)CC[C@]23C)C1(C)C 2265347474 FDIKEFCWHBFHCU-VFUWXHBOSA-N 484.765 7.855 30 30 JKEC CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC 2265369577 HXFPPRPLRSPNIB-URLMMPGGSA-N 481.806 8.003 30 30 JKEC C=C(C)C(=O)OC[C@@H]1[C@H](COC(=O)C(=C)C)C(Cl)(Cl)C(Cl)=C(Cl)C1(Cl)Cl 31360936 BQDPDHGILAIJQO-AOOOYVTPSA-N 485.018 5.508 30 30 JKEC COc1ccc(Br)cc1C=CC(=O)c1ccc(OC(=O)C=Cc2ccccc2)cc1 2265279568 YBWCNMOQFCNUAV-UHFFFAOYSA-N 463.327 5.973 30 30 JKEC CCOC(=O)[C@]1(CCC#N)C(=O)C=C(c2ccc(OC)cc2)C[C@@H]1c1ccc2ccccc2c1 2144372 UPHSTHZWRBJEOQ-UHSQPCAPSA-N 453.538 5.842 30 30 JKEC N/C(=N/OC(=O)Nc1csc(-c2cccc(Cl)c2Cl)n1)c1ccc(C(F)(F)F)cc1 12369688 PZZRRPOXVPCOKP-UHFFFAOYSA-N 475.279 6.005 30 30 JKEC N#Cc1cc(CCCCc2cc(C#N)c3ccc4ccccc4c3c2)cc2c1ccc1ccccc12 3126349 OTUREDHHLRCVDI-UHFFFAOYSA-N 460.580 8.608 30 30 JKEC CCCCCCCCCCCCCCCCCC(=O)O[C@H](CC(C)C)C[C@@H](C)CC(C)C 100307105 QCFGBQPPERBYMA-URLMMPGGSA-N 452.808 10.278 30 30 JKEC N#Cc1cn(-c2ccccc2)nc1[C@H]1[C@H](c2ccccc2)C(c2ccccc2)=NN1c1ccccc1 8636840 HFKLDLRVXQVOMM-GRKNLSHJSA-N 465.560 6.493 30 30 JKEC COc1ccc(-n2c(-c3ccccc3)cc3c2CCC(C=NC2CC2)=C3Sc2ccc(C)cc2)cc1 2265276929 WFXOFFTUHUWEKN-UHFFFAOYSA-N 490.672 8.144 30 30 JKEC CCCCCCCCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 100070585 STTYQUIKLZSVHK-UHFFFAOYSA-N 486.337 7.112 30 30 JKEC CC1(C)CC(=O)c2c(SCCOC(=O)c3cccc(C(F)(F)F)c3)sc(C#N)c2C1 2153845 YHUGXEDDMBPMKK-UHFFFAOYSA-N 453.507 5.743 30 30 JKEC CCNc1ccc2c(c1)Oc1cc(N(CC)CC)ccc1[C@@]2(C#N)c1ccccc1C(=O)OCC 96347849 IBXOXHJVLGIJDV-LJAQVGFWSA-N 469.585 6.105 30 30 JKEC Cc1onc(-c2c(Cl)cccc2Cl)c1/C=N/OC(=O)Nc1c(Cl)cccc1Cl 8648860 QRXFACYOQTXSRE-LIMNOBDPSA-N 459.116 6.846 30 30 JKEC Cc1c(C)c(C)c(CO/N=C(/C(=O)c2c(C)c(C)c(C)c(C)c2C)c2ccccc2)c(C)c1C 3161782 CVANPUJACNSEGZ-NHQGMKOOSA-N 455.642 7.575 30 30 JKEC CCOC(=O)c1cc(/N=C/c2cc(Cl)cc(Cl)c2O)ccc1Oc1cncc(Cl)c1 1031435 SCTLCKBUARJYOM-JQAMDZJQSA-N 465.720 6.467 30 30 JKEC N#Cc1cc([N+](=O)[O-])ccc1Sc1nnc(NC(=O)c2ccc(Cl)c(Cl)c2)s1 2152909 IWIUZBRHIRWPHO-UHFFFAOYSA-N 452.304 5.028 30 30 JKEC C=CCN(c1ccccc1C1=N/C(=C\c2ccccc2C)C(=O)O1)S(=O)(=O)c1ccc(C)cc1 8626806 FSPGHYJLQMFSFP-MOHJPFBDSA-N 472.566 5.029 30 30 JKEC O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2/C=N/n2c(-c3cccs3)n[nH]c2=S)cc1 13658336 ARJQCZAEQUEAPX-YDZHTSKRSA-N 473.543 5.312 30 30 JKEC Cn1nc(-c2ccccc2)c(C=NOCc2cccc(Cl)c2Cl)c1Sc1ccccc1 2265276207 UGDVLIWEYYYHHH-UHFFFAOYSA-N 468.409 7.096 30 30 JKEC N/C(=N/OC(=O)c1csnc1-c1c(Cl)cccc1Cl)c1c(Cl)cccc1Cl 12368112 KMSNNTIXNDGART-UHFFFAOYSA-N 461.157 5.901 30 30 JKEC O=C(C[C@@H]1S/C(=N/c2ccc(C3CCCCC3)cc2)NC1=O)Nc1ccc(C2CCCCC2)cc1 8648211 AABZLTOYVLKRFW-SANMLTNESA-N 489.685 7.030 30 30 JKEC C=C1CC[C@@H](OC(=O)CCC)C/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CCCC(C)C 223456821 QUUDUVNKJWQDFG-XWNHCWKNSA-N 454.739 8.970 30 30 JKEC Cc1c(C(=O)COc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)sc2ccc(Cl)cc12 8647907 RDTQQEMBTAAPDB-UHFFFAOYSA-N 492.931 7.139 30 30 JKEC CCCCCCCc1ccc(C(=O)Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1 2162777 UVFNAFMLHNDTEA-UHFFFAOYSA-N 454.401 6.254 30 30 JKEC FC(F)(F)[C@H]1C[C@@H](C(F)(F)F)CN(C(=Nc2ccccc2Cl)SCc2ccccc2)C1 1082837691 YJBXCHMFQGLDPF-IYBDPMFKSA-N 480.905 7.324 30 30 JKEC CCCCCCCCCCCCCC[C@H](COC[C@@H]1COC(C)(C)O1)OCc1ccccc1 223475146 JAUHUHXVYQQDOG-VSGBNLITSA-N 462.715 7.831 30 30 JKEC Clc1ccc(Cl)c(CON=C2CCCc3c2cc(-c2ccccc2)n3-c2ccccc2)c1 2265279491 WQIGZVLFSWCDEF-UHFFFAOYSA-N 461.392 7.708 30 30 JKEC CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC(C)C 103822107 HBPNTDBLHQHPLH-UHFFFAOYSA-N 480.862 11.348 30 30 JKEC C=CCCCCCC[C@@H](N)[C@@]1(C(=O)O[C@]2(CO)CC[C@H]3C[C@H]2C3(C)C)C[C@H]2CC[C@@]1(C)C2(C)C 604934437 VXXSVASKKUHHSA-FTUZAWPWSA-N 473.742 6.403 30 30 JKEC Fc1ccc(NC(=S)N/N=C/c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)cc1 3126643 QTGYGEZGTOHXDG-ORBVJSQLSA-N 475.389 6.444 30 30 JKEC C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(F)(F)C(O)(CC)CC)C[C@@H](O)C[C@@H]1O 3784140 OUCLWOMRWNRDCS-WURITPQDSA-N 480.680 6.730 30 30 JKEC O=C(Nc1ccccc1)C(N=Nc1ccc(C(F)(F)F)cc1)=NNc1ccc(C(F)(F)F)cc1 254872120 HKCXEZGKSNVPLS-UHFFFAOYSA-N 479.384 6.872 30 30 JKEC N#Cc1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nc2c(c1/C=C\c1ccccc1)CCC2 12370016 OCEMEKFOUJJSGJ-KTKRTIGZSA-N 480.420 6.650 30 30 JKEC CN1/C(=C/C=C2/C(=O)/C(=C/C=C3/N(C)c4ccccc4C3(C)C)c3ccccc32)C(C)(C)c2ccccc21 39440204 XUSXDXPGGKSUPC-RKTFUXLCSA-N 498.670 7.659 30 30 JKEC Cc1c(/N=N/c2ccc(/N=N/c3ccccc3)cc2)c(O)n(CCCOC(C)C)c(=O)c1C#N 114942767 OQGRWUAQMXJPDP-XOXGWFOHSA-N 458.522 6.380 30 30 JKEC O=S(=O)(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(F)c(Br)cc1F 2151437 URMNYKQOIZLMHX-UHFFFAOYSA-N 484.162 5.566 30 30 JKEC COC(=O)/C=C1\S/C(=N\c2cccc(C(F)(F)F)c2)N(c2cccc(C(F)(F)F)c2)C1=O 20413194 BBDXMOSZXYLSPY-LVOYHUAFSA-N 474.382 5.549 30 30 JKEC O=C(ON(Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl 3170024 LIGLHEXKQNHRCE-UHFFFAOYSA-N 455.168 7.074 30 30 JKEC C=C(C)C(=O)OCCCCCCCCCCCOc1ccc(N=Nc2ccc(CCCC)cc2)cc1 256080445 YKWVMKBZDQOJNN-UHFFFAOYSA-N 492.704 9.454 30 30 JKEC O=C(/C=C/Sc1nc2cc(Cl)ccc2s1)c1ccc(I)cc1 3120675 ZOMWXAAURCMCDX-BQYQJAHWSA-N 457.745 6.043 30 30 JKEC Cc1ccc(C(=NOC(=O)c2c(-c3c(F)cccc3Cl)noc2C)c2ccccc2)cc1C 2381073 VNJGEOPNKMKEEW-UHFFFAOYSA-N 462.908 6.669 30 30 JKEC C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCC(F)(F)C(O)(CC)CC)C[C@@H](O)C[C@H]1O 33954280 OUCLWOMRWNRDCS-XHCJCNBZSA-N 480.680 6.730 30 30 JKEC C=CCN1c2nc3ccccc3nc2N(CC=C)C1/C=C/c1c(-c2ccccc2)n(OC)c2ccccc12 44709882 FLCHENWRWIDHSW-FMQUCBEESA-N 499.618 6.348 30 30 JKEC CCCCCCCCc1ccccc1OP(=O)(O)Oc1ccccc1CCCCCCCC 111869089 MHPZOLWFFCQILC-UHFFFAOYSA-N 474.622 9.051 30 30 JKEC N#Cc1ccc(S(=O)(=O)Nc2ccccc2Sc2nc3ccc(Cl)cc3s2)cc1 1032349 VXMXZVUPJSMARY-UHFFFAOYSA-N 457.989 5.773 30 30 JKEC FC(F)(F)Oc1ccccc1/C=N/OCc1cc(Br)cc(Br)c1 3119773 SUSARIBYVWEQOQ-ODCIPOBUSA-N 453.052 5.661 30 30 JKEC Cc1nc(C(F)(F)F)ccc1C(=O)OCc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1 95739709 CGMMHICJFPCJIG-UHFFFAOYSA-N 497.313 7.063 30 30 JKEC C[C@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4cccs4)n3-c3ccccc3)c2C#N)C1 8636914 NPZBODXOXJJBPL-HNNXBMFYSA-N 491.667 5.785 30 30 JKEC CCCCCCCCCCCCCCCCc1ccsc1-c1sccc1-c1cccs1 263583971 GVDGMOURMGWMLW-UHFFFAOYSA-N 472.829 11.229 30 30 JKEC C=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 667617709 DFQOTPPRRFZEGT-UHFFFAOYSA-N 458.649 7.130 30 30 JKEC Cc1nc(-c2cc(C#N)c(SCCNS(=O)(=O)c3ccc(C(C)(C)C)cc3)nc2C)cs1 6059067 CPDLHKBNXWYWOX-UHFFFAOYSA-N 486.688 5.062 30 30 JKEC CCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C 136934812 YICVJSOYNBZJAK-UHFFFAOYSA-N 452.808 10.568 30 30 JKEC O=c1c2oc3nc(-c4ccccc4)cc(-c4ccco4)c3c2ncn1/N=C/c1ccc(F)cc1 1035465 QWAJPIYMDZOVLP-IPPBACCNSA-N 450.429 5.486 30 30 JKEC O=C(/N=C/NOCc1ccc(Cl)cc1Cl)N1OC[C@@H]2COc3ccc4ccccc4c3[C@H]21 98023273 KYADENCPQLSVEX-AOMKIAJQSA-N 472.328 5.313 30 30 JKEC C=C[C@@H]1C[N@+]2(Cc3c4ccccc4cc4ccccc34)CC[C@H]1C[C@@H]2Cc1cccc2ccccc12 256437224 JNGYZNIKXLUCOS-VMLWRPQUSA-N 468.664 8.300 30 30 JKEC C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC 103822599 HJZOFAWRMPYCHL-UHFFFAOYSA-N 464.819 10.878 30 30 JKEC C[C@@H](O[C@H]1OCC(=O)N[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 34036355 UISOBKKSNVFVOF-KTTLUUMZSA-N 451.338 5.155 30 30 JKEC in-vitro CCCCCCCC/C=C/CCCCCCCCOC(=O)[C@@H](O)CC(=O)OC[C@@H](CC)CCCC 60258308 SXJPEFGFOXWMFO-TZEXOYDMSA-N 496.773 8.078 30 30 JKEC CCCCCCCCCCCCCC=C[C@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC 2265369578 HXFPPRPLRSPNIB-VMPREFPWSA-N 481.806 8.003 30 30 JKEC Cc1cc(NC=CC(=O)c2cccc(OCc3c(F)cccc3Cl)c2)ccc1Br 2265279180 APSXAMGARILZQJ-UHFFFAOYSA-N 474.757 6.938 30 30 JKEC Clc1ccc(CON=C(CN2CCN(c3cccc(Cl)c3)CC2)c2ccccc2)cc1 2265276171 GQJRRBZBZMHRGP-UHFFFAOYSA-N 454.401 5.737 30 30 JKEC CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@@]45O[C@@H]4[C@@H](OCc4ccccc4)CC[C@]5(C)[C@H]3CC[C@@]21C 2265351448 KUNPIBJTAUCDTB-XVBNNILWSA-N 492.788 8.824 30 30 JKEC Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1-c1cc2cc(C#N)ccc2s1 59239758 NPGZGZLGHDFUJI-UHFFFAOYSA-N 455.587 5.757 30 30 JKEC CCOC(=O)c1sc(SCc2ccccc2)c2c1C[C@@H](c1ccc(OC)cc1)C/C2=N\O 8637227 VRQOHYRLAFYDDB-QXOGVRMXSA-N 467.612 6.134 30 30 JKEC CC(C)=CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C 59205359 NHGYTKMVBMBCNA-IFMVJOGVSA-N 470.694 5.664 30 30 JKEC CC1(C)CC(=O)C2=C(C1)Nc1nc(=S)[nH]c(O)c1[C@H]2c1ccc(OCc2ccccc2)cc1 1035435 XCYZGWPVTICFCU-FQEVSTJZSA-N 459.571 5.624 30 30 JKEC COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1ccc(N(C)C)cc1Cl 1031230 CSZAGIQGWIAYSS-FYSMJZIKSA-N 468.956 5.080 30 30 JKEC COc1cc(-c2c(C#N)c(C=Cc3ccc(F)cc3)nc3c2C(=O)c2ccccc2-3)cc(OC)c1OC 2265279027 ZXXLTHKZGIXIFE-UHFFFAOYSA-N 492.506 6.167 30 30 JKEC CC(C)(C#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/N=C/c1cc(Cl)cc(Cl)c1O 12339816 HJYANBMZZUEIEU-VYVUJPJFSA-N 468.224 6.986 30 30 JKEC CCCCCCCCCCCCCCCCCCN(C)c1ccc(S(=O)(=O)O)cc1N 111897594 ABBZKNGBAQSWSQ-UHFFFAOYSA-N 454.721 7.213 30 30 JKEC Fc1ccc(C(=NOCc2ccc(Cl)cc2Cl)[C@@H]2C[C@H]2c2c(F)cccc2Cl)cc1 2265279202 HKOIZFBHWVZPPJ-QZTJIDSGSA-N 466.742 7.650 30 30 JKEC N#Cc1cccc(-c2cc(-c3c4ccccc4cc4ccccc34)cc(-c3cccc(C#N)n3)n2)n1 35654135 HMMMRIVTKVTQMO-UHFFFAOYSA-N 459.512 6.922 30 30 JKEC C/C(=N\OC(=O)c1ccc(Cl)cc1)c1nnn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C 12339856 HUGKFBJGZFTQEY-VYVUJPJFSA-N 490.791 5.848 30 30 JKEC CCCCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCCC 111874812 VOPZYEZDPBASFO-UHFFFAOYSA-N 454.736 8.695 30 30 JKEC Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/n2cnc3c(sc4nc(C)cc(C)c43)c2=O)cc1 8636836 IZLLTINMJUYATF-AMVVHIIESA-N 490.592 5.666 30 30 JKEC N#Cc1c(C=Cc2cccc(Cl)c2)nc2c(c1-c1ccc3c(c1)OCO3)C(=O)c1ccccc1-2 2265279440 CHLWXEAGWYIYFI-UHFFFAOYSA-N 462.892 6.384 30 30 JKEC Cc1cc(C)c2c(n1)sc1c(=O)n(/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)cnc12 8636934 ARKISRHTERAVJC-KKMKTNMSSA-N 482.594 5.419 30 30 JKEC Cn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1cncc(C#Cc2ccccc2)c1 3129132 MYEQXCIGXIVDHT-UHFFFAOYSA-N 493.514 5.027 30 30 JKEC CCCCCCCCCCCCc1c(Oc2ccccc2)ccc(S(=O)(=O)O)c1S(=O)(=O)O 60191258 KCCFKIVBGVCQBS-UHFFFAOYSA-N 498.663 6.436 30 30 JKEC FCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F 111863691 ZVGZTNIMVYXKLD-UHFFFAOYSA-N 452.079 5.965 30 30 JKEC O=C(ON=C1C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc21)c1cccc(C(F)(F)F)c1 254793379 QEVITVSIPWFQSX-UHFFFAOYSA-N 492.375 5.832 30 30 JKEC FC(F)(F)c1ccnc(Oc2ccc(/C=N/NC(=S)Nc3cc(Cl)ccc3Cl)cc2)n1 3045573 CDWHWXCEFOVPNI-NSKAYECMSA-N 486.306 5.915 30 30 JKEC C=C1CC[C@H](OS(=O)(=O)O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O 77301105 ABCWYYHMKLOVPI-DTOXIADCSA-N 480.711 6.561 30 30 JKEC in-vitro COC(=O)c1cnc(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1C(F)(F)F 2142923 ISZXEYWPDPEVLC-UHFFFAOYSA-N 450.282 5.471 30 30 JKEC CN1N[C@@H](c2ccc(Cl)cc2)/C(=N\OC(=O)c2ccc(C(C)(C)C)s2)SC1=S 12367415 CMZBTTMTILBGTN-QIIGAIICSA-N 454.042 5.379 30 30 JKEC C=CCCCCCCCCC(OC/C=C(\C)CCC=C(C)C)OC/C=C(\C)CCC=C(C)C 33953471 QBQQCPSBCXSFTA-HCTXVGCHSA-N 458.771 10.038 30 30 JKEC C=CCCCCCC[C@@H](N)[C@]1(C(=O)O[C@@]2(CO)CC[C@H]3C[C@H]2C3(C)C)C[C@H]2CC[C@@]1(C)C2(C)C 604934435 VXXSVASKKUHHSA-BJFZPLHHSA-N 473.742 6.403 30 30 JKEC FC(F)(F)c1cc(/N=N/Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1 95696369 VBWILCLFNCBKNE-UHFFFAOYSA-N 469.229 7.873 30 30 JKEC CCCCCCC#Cc1cncc(-c2nnc(SCc3c(Cl)cccc3Cl)n2C)c1 3138223 VBGDTHYETRGEHC-UHFFFAOYSA-N 459.446 6.798 30 30 JKEC COc1ccc(CCN2C(=O)CS/C2=N\c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC 13468501 PQYJFKAAZSVIMN-USHMODERSA-N 492.441 5.547 30 30 JKEC CS/C(=N/C(=O)c1c(Cl)cccc1Cl)NNc1c(Cl)cc(Cl)cc1Cl 8618036 DEOODZQEYNCDOB-UHFFFAOYSA-N 457.597 6.430 30 30 JKEC O=S(=O)(Oc1c(Cl)cc(Cl)cc1/C=N\c1cccc(C(F)(F)F)c1)c1ccc(F)cc1 20224118 NVUUZNXVFHQINE-BCHBDCPOSA-N 492.277 6.670 30 30 JKEC Cc1cc(N(CCC#N)CCOC(=O)c2ccccc2)ccc1/N=N/c1ccc([N+](=O)[O-])cc1Cl 111397446 WHPIKYRFNMHMKN-ZQHSETAFSA-N 491.935 6.549 30 30 JKEC CCCCCCCc1ccc(OC(=O)c2ccc([C@H]3CC[C@H](CCCCCCC)CC3)cc2)cc1 584906975 SMCWOLNRUGDXNY-KWQFAZJVSA-N 476.745 10.053 30 30 JKEC CC(=O)c1sc(SCCOS(=O)(=O)c2ccc(Cl)cc2)c2c1CC(C)(C)CC2=O 2153801 WVBHLWOPZBNMGQ-UHFFFAOYSA-N 473.037 5.257 30 30 JKEC CCCCCCCCCC[Si](C)(CCCCCCCCCC)CCCCCCCCCC 195761662 UBPOYPHOJXBBJH-UHFFFAOYSA-N 466.955 12.487 30 30 JKEC CCCCCCCCCCCCCCCCCCCCCCCOC(=O)[C@@H]1CCC(=O)N1 111871635 PGSABEJBUAHFIK-SANMLTNESA-N 451.736 8.020 30 30 JKEC CCCCCCCCCCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc(O)cc1 43706378 CLNWNLAQIZVCHW-XRKRLSELSA-N 474.730 6.488 30 30 JKEC C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@H]12 136800044 QGJZLNKBHJESQX-GLTVZKKGSA-N 456.711 7.090 30 30 JKEC biogenic COc1cc(NC(=O)[C@H](Sc2nc(C)cc(C)c2C#N)c2ccccc2)c(OC)cc1Cl 1042446 IPILOYOGWVNDRS-JOCHJYFZSA-N 467.978 5.713 30 30 JKEC Cc1c(C)c(C)c(C(=O)/C(=N/N=C/c2cc(Cl)cc(Cl)c2O)c2ccccc2)c(C)c1C 3161766 GPGCMEYUQABXNS-GASAMMOGSA-N 467.396 6.947 30 30 JKEC C[C@@H]1CC(=NO)c2cc(-c3cccc(Br)c3)n(-c3cccc(C(F)(F)F)c3)c2C1 1082838141 ZTLKODIJNLSUDB-CYBMUJFWSA-N 463.297 6.686 30 30 JKEC CCCCCCCCCCCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1 111400288 FEUQWJRZKZQFAO-UHFFFAOYSA-N 474.622 9.750 30 30 JKEC in-vitro CCCCCCCC[C@@H]([C@H](O)CCCCCCCC(=O)N(CCCC)CCCC)S(=O)(=O)O 111409361 SVNCGUOHHSGPSE-RPBOFIJWSA-N 491.779 6.514 30 30 JKEC C=C[C@@H]1C[N@+]2(Cc3c4ccccc4cc4ccccc34)CC[C@H]1C[C@H]2[C@@H](O)c1cccc2ccccc12 263584547 WGGMWRGACZTVBL-DMLNZXIZSA-N 484.663 7.791 30 30 JKEC Cc1ccc(-n2nc(-c3ccc(OC(F)(F)F)cc3)cc2NC(=O)Nc2ccccc2C#N)cc1C 12369528 OQFMRFVRABJFHD-UHFFFAOYSA-N 491.473 6.570 30 30 JKEC CCc1cccc(CC)c1NC(=O)CSc1nc2c(c(/C=C\c3ccccc3)c1C#N)CCC2 12370018 IFNHAFWNZOTSNS-MSUUIHNZSA-N 467.638 6.468 30 30 JKEC CCN1/C(=C/C=C2\CCC/C(=C\C=C3/C=Cc4ccccc4N3CC)C2=O)C=Cc2ccccc21 36294035 KLXRNHZEECPZDR-USKVPECUSA-N 460.621 7.467 30 30 JKEC C=CCn1c(=S)sc2c(Sc3nnc(-c4ccccc4)n3-c3ccccc3)ncnc21 1034644 HTUYTFMJEKUYCL-UHFFFAOYSA-N 460.613 5.807 30 30 JKEC C=CCSc1nnc(-c2cc(OCC(F)(F)F)nc(OCC(F)(F)F)c2)n1Cc1ccco1 3138437 BXSBWCCBDZXDBS-UHFFFAOYSA-N 494.417 5.142 30 30 JKEC C/C(=N\OCc1ccc(Br)cc1)c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1 8637143 KKVRYWKTNCOOBL-OEAKJJBVSA-N 458.337 5.844 30 30 JKEC C=C(C)n1c(=O)n(CCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc21 33607410 ZWSPGJJMVIEYKJ-UHFFFAOYSA-N 466.629 5.091 30 30 JKEC O=[N+]([O-])c1cc(C=NOCc2c(Cl)cccc2Cl)ccc1Sc1ccc(Cl)cc1 254870011 QTQRCCMWMDUKGM-UHFFFAOYSA-N 467.761 7.257 30 30 JKEC C=C1CC[C@H](OCCCN)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 77301104 JXYGWTCEEVHERK-QABRARCPSA-N 469.754 7.129 30 30 JKEC in-vitro C=C[C@@H]1C[N@+]2(Cc3c4ccccc4cc4ccccc34)CC[C@H]1C[C@H]2Cc1cccc2ccccc12 256437219 JNGYZNIKXLUCOS-QSXOOTKHSA-N 468.664 8.300 30 30 JKEC C/C(=N\Nc1cccc(C(F)(F)F)c1)c1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1 12369875 YLJWLQVZATVWMS-IURWMYGYSA-N 487.831 7.188 30 30 JKEC CCCCCCCCCCCCCC/C=C1\OC(=O)[C@@H]1CCCCCCCCCCCCCC 95669511 BKSVJFGDPOUPBY-HNWSYWITSA-N 476.830 11.226 30 30 JKEC CCCCCCCCCCOC(=O)C[C@H](C)CC(C)(C)C(=O)OCCCCCCCCCC 100050203 ULIAJZKJMGCSRB-SANMLTNESA-N 468.763 8.797 30 30 JKEC COC(=O)c1ccccc1Sc1c(C=NOCc2ccc(F)cc2)c(-c2ccccc2)nn1C 263632245 RCNYUJLOABUKPI-UHFFFAOYSA-N 475.545 5.715 30 30 JKEC CCOC(=O)[C@@]1(CCC#N)C(=O)C=C(c2ccc(OC)cc2)C[C@@H]1c1ccc2ccccc2c1 2144373 UPHSTHZWRBJEOQ-GGXMVOPNSA-N 453.538 5.842 30 30 JKEC CC[C@H](/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc(OC)ccc1OC)c1ccccc1 8616772 HQJWOILIFXQHMN-BOKVAXDPSA-N 464.478 5.530 30 30 JKEC N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCc1csc(-c2cccs2)n1 12369699 UVOAZWCFBQOXHD-UHFFFAOYSA-N 465.572 7.178 30 30 JKEC Cc1c(C#N)c(Sc2ccccc2NC(=O)Nc2cccc(C(F)(F)F)c2)nc2ccccc12 12370044 DLWBWSPGJYJPMZ-UHFFFAOYSA-N 478.499 7.229 30 30 JKEC CCCCCCCCCCCC[C@H](Oc1ccc(NS(=O)(=O)CCCC)cc1)C(=O)O 100374154 VBTORCSBKALMIO-QHCPKHFHSA-N 455.661 6.371 30 30 JKEC CCCCCCCCCCCCCC[C@@H](COC[C@H]1COC(C)(C)O1)OCc1ccccc1 223475201 JAUHUHXVYQQDOG-NSOVKSMOSA-N 462.715 7.831 30 30 JKEC C=C(C)C(=O)O[C@H](CCCCCCCCCCCC)CCCCCCCCCCCCCC 111905245 JEBMFONDEFPKAD-SSEXGKCCSA-N 464.819 10.877 30 30 JKEC O=[N+]([O-])c1ccc(CON=Cc2ccc(SCc3ccc(Cl)cc3)c([N+](=O)[O-])c2)cc1 254751476 FOGLHFORBHBIKS-UHFFFAOYSA-N 457.895 5.999 30 30 JKEC CON=C1C[C@@H](C)Cc2c1cc(-c1ccc(C(C)(C)C)cc1)n2-c1ccc(OC(F)(F)F)cc1 1082838132 LUVGGLXPGYLWAX-QGZVFWFLSA-N 470.535 7.273 30 30 JKEC C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 1084161505 KAKOMXUAHHRKJF-FDGPYGQJSA-N 450.495 5.533 30 30 JKEC CSc1c(C#N)c(-c2cc(C(C)(C)C)oc2C)nn1-c1ccc(I)cc1 1047129 MTRQDSVGKYZBBI-UHFFFAOYSA-N 477.371 5.936 30 30 JKEC CCCCCCCCCCCCC/C=C/C(=O)OCCCCCCCCCCCCCCCC 103840031 TYCWLPZLNYBZLD-SJCQXOIGSA-N 478.846 11.268 30 30 JKEC COc1ccc(NC=CC(=O)c2cccc(OCc3ccc(Cl)cc3Cl)c2)cc1Cl 2265279213 MWNMZAJAWUXKNG-UHFFFAOYSA-N 462.760 7.043 30 30 JKEC Clc1ccc(-c2cc(-c3csc(N/N=C/c4c(Cl)cccc4Cl)n3)on2)c(Cl)c1 12369800 QHDVXZFUFSPHQY-KTZMUZOWSA-N 484.195 7.525 30 30 JKEC CCCCCCCCCCOc1ccc(/C=N/c2ccc(/C=C/C(=O)OC[C@@H](C)CC)cc2)cc1 100144978 UTIMESSLYFMSPO-PDSHRFMVSA-N 477.689 8.559 30 30 JKEC CCCCCCCC(=O)OCC(C)(COC(=O)CCCCCCC)COC(=O)CCCCCCC 111407514 YGVPUMJJMNBLAR-UHFFFAOYSA-N 498.745 7.704 30 30 JKEC CCCCCCCCCCCCCCCCCCc1cc(O)c(C(C)(C)CS(=O)(=O)O)cc1O 78413751 BBHPQIYGXDZOJV-UHFFFAOYSA-N 498.770 8.067 30 30 JKEC CSc1nn(-c2ccccc2)cc1C(=O)ON=C1C[C@@H]2CCC[C@H](C1)N2Cc1ccccc1 8648536 CJWDPWYLYZVGBL-ZRZAMGCNSA-N 460.603 5.324 30 30 JKEC CN1/C(=C/C=C2\CC/C(=C\C=C3\N(C)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21 39440201 SIWKBGVGJRAPKY-YMAQYZRWSA-N 450.626 6.825 30 30 JKEC COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1ccc(N(C)C)cc1Cl 1031215 CSZAGIQGWIAYSS-VOIUYBSRSA-N 468.956 5.080 30 30 JKEC COC(=O)/C=C1\S/C(=N\c2ccc(C(C)(C)C)cc2)N(c2ccc(C(C)(C)C)cc2)C1=O 2161557 PKVRBMRDWRQSML-SNOYWNDWSA-N 450.604 6.106 30 30 JKEC COc1ccc(CCNc2ccc(C(F)(F)F)cc2/N=C/c2ccc([N+](=O)[O-])s2)cc1OC 1033183 TVGFUMNOYFOOAP-UVHMKAGCSA-N 479.480 6.098 30 30 JKEC C=CCN(c1ccccc1C1=N/C(=C\c2ccccc2Cl)C(=O)O1)S(=O)(=O)c1ccc(C)cc1 8626805 OBPZBJMAJVOZHX-QJOMJCCJSA-N 492.984 5.374 30 30 JKEC CN(CCCCCCCCCCC[N@@+](C)(CCO)CC(=O)c1ccccc1)CCc1ccccc1O 299803483 SRSJNQQDNQMMKL-XIFFEERXSA-O 497.744 5.699 30 30 JKEC CCCCCCCCCCCCCC=C[C@H](O)[C@H](CO)NC(=O)CCCCCCCCC 2265339961 FDWVAQFAMZLCAX-SVBPBHIXSA-N 453.752 7.222 30 30 JKEC C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)COCc2cccc(C(C)(C)O)c2)C[C@@H](O)C[C@@H]1O 33990650 CFIFSLBCJAXYTC-NEOMXCKFSA-N 494.716 6.208 30 30 JKEC in-man CCCCCCCCCc1cc(C)cc(Cc2cc(C)cc(CCCCCCCCC)c2O)c1O 95818038 XQESJWNDTICJHW-UHFFFAOYSA-N 480.777 9.892 30 30 JKEC O=c1[nH]nc(Sc2cc(C(F)(F)F)c(C(F)(F)F)cn2)n1-c1ccccc1C(F)(F)F 95703752 VGDBWQIYQKTOQC-UHFFFAOYSA-N 474.308 5.163 30 30 JKEC Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(Cl)cc1Cl)C1=C(CC(C)(C)CC1=O)N2 1035417 GVAZXMUKVIFNCY-JOCHJYFZSA-N 452.385 6.688 30 30 JKEC O=C(Nc1ccc(SC(F)(F)F)cc1)ON=C1C[C@@H]2CCC[C@H](C1)N2Cc1cccs1 20443582 BRJKTTMKPRJCSY-CALCHBBNSA-N 469.554 6.482 30 30 JKEC C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC 103822596 JVYCFGPPVMLAAL-UHFFFAOYSA-N 492.873 11.658 30 30 JKEC CCOC(=O)[C@]1(CCC#N)C(=O)C=C(c2ccc(OC)cc2)C[C@H]1c1ccc2ccccc2c1 2144374 UPHSTHZWRBJEOQ-WNJJXGMVSA-N 453.538 5.842 30 30 JKEC Cc1ccc(C=Cc2cc(C=Cc3ccc(C)cc3)c(C#N)c(SCc3ccc(C)cc3)n2)cc1 2265276251 BKXMVIDMLNPOEG-UHFFFAOYSA-N 472.657 8.512 30 30 JKEC N#C[C@H](c1ccc2c(c1)OCO2)N(Cc1ccccc1)C(=O)c1sc2ccccc2c1Cl 1026625 SGZOEMMNTPHRDE-LJQANCHMSA-N 460.942 6.191 30 30 JKEC C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C=C(O)C(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2[C@]1(C)O 257417073 FMTPULGTIHBJRT-QCOWRCBDSA-N 484.677 6.074 30 30 JKEC biogenic COc1cc(NC(=O)[C@@H](Sc2nc(C)cc(C)c2C#N)c2ccccc2)c(OC)cc1Cl 1042445 IPILOYOGWVNDRS-QFIPXVFZSA-N 467.978 5.713 30 30 JKEC CCCCCCCC/C=C\CCCCCCCC(=O)OCCO[P@@](=O)(O)OCC[N+](C)(C)C 103664803 CLFIFZLQTCKRTG-SEYXRHQNSA-O 492.658 6.407 30 30 JKEC CCCCCCCCCCCCCC/C=C1\OC(=O)[C@H]1CCCCCCCCCCCCCC 95669509 BKSVJFGDPOUPBY-QPNXRCJGSA-N 476.830 11.226 30 30 JKEC CCCCCCCCCCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC)cc1 100046154 GFNZKHWDDJQKCM-PQHLKRTFSA-N 488.757 6.791 30 30 JKEC C=CCN(c1ccccc1C1=N/C(=C\c2cccc(C)c2)C(=O)O1)S(=O)(=O)c1ccc(Cl)cc1 3046650 VWOFZJSJCQLCTN-QJOMJCCJSA-N 492.984 5.374 30 30 JKEC COc1cc(/N=C(/SCc2c(C)c(C)c(C)c(C)c2C)N2CCOCC2)c(OC)cc1Cl 8637142 TXVJZQLHORJIKQ-IMVLJIQESA-N 477.070 6.152 30 30 JKEC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)O/N=C/c1ccc(Cl)cc1Cl 3135286 MEHDVPGEKRBZIW-LIMNOBDPSA-N 459.116 6.846 30 30 JKEC Cc1nc(-c2cc(C#N)c(SCCNS(=O)(=O)c3ccc(Cl)cc3Cl)nc2C)cs1 6059050 GDMOZVCHBMYMDM-UHFFFAOYSA-N 499.470 5.071 30 30 JKEC F/C(=C(/C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F 95676675 LSSVYTAUPWOSRM-OWOJBTEDSA-N 450.063 6.438 30 30 JKEC C=C(C)[C@@H]1CC[C@]2(C(=O)OCC)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 98082458 OXWLZVSYHCZISK-BWXYOZBYSA-N 484.765 7.568 30 30 JKEC O=C(C=Cc1cccc(Cl)c1)c1ccc(OS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 2265279585 BCTWVXAQYPNXSB-UHFFFAOYSA-N 467.757 6.311 30 30 JKEC CC(C)(C)OC(=O)N(CC1(C#N)CCOCC1)c1nc(-c2cc(F)ncc2Cl)cs1 1857792231 XKKFHOFONCASTO-UHFFFAOYSA-N 452.939 5.059 30 30 JKEC CCCCCCCCCCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=O 95742858 MUMVOEDSTPJJPB-UHFFFAOYSA-N 468.506 6.402 30 30 JKEC COc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 95704656 QCBHWKUFEGRZSV-UHFFFAOYSA-N 499.251 7.023 30 30 JKEC O=C1C=C(SCC(=O)Nc2ccc(Cl)cc2Cl)S[C@@H](c2ccccc2Cl)C1 3126596 KZCHBIFPPRMXHP-QGZVFWFLSA-N 458.819 6.607 30 30 JKEC CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C 100096069 OUZOBPPZPCBJAR-UHFFFAOYSA-N 480.862 11.348 30 30 JKEC COc1ccc(NC=CC(=O)c2ccccc2OCc2ccc(Cl)cc2Cl)cc1Cl 2265279025 ZFLQVEZXRKHIMW-UHFFFAOYSA-N 462.760 7.043 30 30 JKEC CCOC(=O)c1cc(C)nc(Sc2ccccc2NC(=O)c2cccc(C(F)(F)F)c2)c1C#N 3046181 RTJWLZYNNWEGDY-UHFFFAOYSA-N 485.487 5.861 30 30 JKEC O=C(Nc1cc(NC(=O)c2c(F)cccc2F)cc(C(F)(F)F)c1)c1c(F)cccc1F 12340054 ZXCBXWICGVUFFL-UHFFFAOYSA-N 456.317 5.766 30 30 JKEC Cc1ccc(Sc2[nH]c(-c3ccccc3)nc2C=NNc2c(Cl)cc(Cl)cc2Cl)cc1 2265276328 VCFZATJFOLWCCK-UHFFFAOYSA-N 487.843 7.943 30 30 JKEC CCCCCCCCCC=CC[C@@H](CC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)O 2265279786 UYZJIPGWTKKZDN-QHCPKHFHSA-N 451.607 7.595 30 30 JKEC C#CCNC(=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 2265352337 MXJAUHYSIKTVKG-ODLWIBRJSA-N 493.776 6.754 30 30 JKEC CCCCCN(CCCCC)c1ccc(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2C#N)c(NC(C)=O)c1 33606402 AHZLBMBTQAAODC-QVIHXGFCSA-N 499.015 7.680 30 30 JKEC C=C1CC[C@H](OS(=O)(=O)O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C 36412734 CAVKNZYPPDUUIT-YRZJJWOYSA-N 464.712 7.446 30 30 JKEC in-vitro C=CCN(c1ccccc1C1=N/C(=C\c2cccc(Cl)c2)C(=O)O1)S(=O)(=O)c1ccc(C)cc1 12339352 UYHVPAQOFIGEPF-QJOMJCCJSA-N 492.984 5.374 30 30 JKEC O=C1C(=Cc2cc(F)ccc2F)[C@H](c2ccccc2)c2cccc(Oc3ccc(Cl)cc3)c21 2265276234 ZRHLHBLBSWIZHT-AREMUKBSSA-N 458.891 7.822 30 30 JKEC COc1ccccc1N1C(=O)CS/C1=N\N=C\c1ccccc1OC(=O)c1ccc(Cl)cc1 8648115 UBPZBVHZJUAETL-UQSUQEKASA-N 479.945 5.038 30 30 JKEC CC(C)(C)c1ccc(S(=O)(=O)ON=C2CCCC[C@H]2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 254577668 GGTADLAAPJFJSF-SFHVURJKSA-N 475.523 5.220 30 30 JKEC CCCCCCCCCC=CC[C@H](CC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)O 2265279785 UYZJIPGWTKKZDN-HSZRJFAPSA-N 451.607 7.595 30 30 JKEC CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCCCCCCCC 111397316 MQIFQWJBRAGLBF-PFONDFGASA-N 450.792 10.488 30 30 JKEC CCCCCCCCCCCCCCC/C=C/C[C@H](CC(=O)OC1CCCCC1)C(=O)O 111849833 VNYJGPQINNHVKF-QQDPUAARSA-N 450.704 8.381 30 30 JKEC Cc1c(C)c(C)c(CSC(=Nc2cc(Cl)ccc2Cl)N2CCOCC2)c(C)c1C 252428440 DWCKCBDPIZIWAY-UHFFFAOYSA-N 451.463 6.789 30 30 JKEC CCCCCCC[C@H](C)c1cc([C@@H](C)CCCCCCC)c(O)c([C@H](C)CCCCCCC)c1 100295606 UQGUWEYJHWNXTQ-YTCPBCGMSA-N 472.842 11.784 30 30 JKEC CCCCCCCCOc1nc2c3ccccc3c(=O)c3ccc4c5ccccc5sc1c4c32 60290687 WFTBYGLYHXEEEK-UHFFFAOYSA-N 465.618 8.446 30 30 JKEC CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)[C@@H]1CCC(=O)N1 111871639 GNYRACNVVQQBII-MHZLTWQESA-N 465.763 8.410 30 30 JKEC C/C(=N\NC(=S)NC(C)(C)C)c1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1 12369884 QDFKYOOSNHBLKX-KKMKTNMSSA-N 458.937 5.319 30 30 JKEC Cc1onc(-c2c(Cl)cccc2Cl)c1/C=N/Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 12369106 SOUPQNRXDLVRBU-KTZMUZOWSA-N 459.211 6.330 30 30 JKEC COc1ccccc1C(=O)O/N=C/c1ncc(C(F)(F)F)cc1Sc1ccc(Cl)cc1 3127563 WZKRMAWYPLNZJE-KKMKTNMSSA-N 466.868 6.105 30 30 JKEC CCCCCCCCCCCCCCO[P@@](=O)(O)OP1(=O)O[C@H](C)COC[C@@H](C)O1 238790372 ONBOADBVNJQXSS-WOJBJXKFSA-N 472.496 6.770 30 30 JKEC Cc1c(C(=O)C=Cc2ccc(F)cc2)c(Sc2ccc(Br)cc2)nc2ccccc12 2265276447 WVYROAGJXGKCNQ-UHFFFAOYSA-N 478.386 7.492 30 30 JKEC CC1=C(C[C@@H]2O[C@]2(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O 267330445 XIKNTKPLCMKTSC-ZTNHZVSGSA-N 466.706 8.369 30 30 JKEC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O/N=C(/N)c1c(Cl)cccc1Cl 12369553 DFLXLBVOMLWSAS-UHFFFAOYSA-N 459.116 5.741 30 30 JKEC CCCCCCCCCCCCCCC/C=C/C[C@@H](CC(=O)OC1CCCCC1)C(=O)O 111849830 VNYJGPQINNHVKF-LEJURUINSA-N 450.704 8.381 30 30 JKEC Cc1c(C#N)c(Sc2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)nc2ccccc12 1324185 HFJDMNYSJRYXNZ-UHFFFAOYSA-N 465.987 6.020 30 30 JKEC Oc1ccc(Br)cc1/C=N/c1cc(C(F)(F)F)ccc1NCCc1ccccc1 2160925 HBCUKVAUQDARIO-CCVNUDIWSA-N 463.297 6.579 30 30 JKEC CCCCCCCCOc1ccc(S(=O)(=O)c2ccc(OCCCCCCCC)cc2)cc1 100088028 BYZDZGSKOWCLFS-UHFFFAOYSA-N 474.707 7.998 30 30 JKEC CCCCCCCCCCCCCCCCCOS(=O)(=O)c1nc2ccccc2n1C 238790579 KWNGBIVJTJMJGL-UHFFFAOYSA-N 450.689 7.150 30 30 JKEC O=C(C=CNc1cccc(Br)c1)c1ccc(OCc2ccc(Cl)cc2Cl)cc1 2265278804 NZMFEILLQKAZDL-UHFFFAOYSA-N 477.185 7.143 30 30 JKEC CN(C)/N=C(/Sc1ccc(Br)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 2157103 JGLXUAJULKSUMH-MFKUBSTISA-N 471.264 6.502 30 30 JKEC COC(=O)c1sccc1-c1ccc(/C(C)=N\NC(=S)Nc2ccc(Cl)cc2Cl)o1 12368913 TZQKINJPQBFRTG-RMORIDSASA-N 468.387 5.812 30 30 JKEC CC(C)(C)c1cc(C(=O)ONC(=O)c2ccccc2)nn1-c1c(Cl)cc(Cl)cc1Cl 3046082 BROJSYPYVJVSKP-UHFFFAOYSA-N 466.752 5.632 30 30 JKEC CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCO 79269193 SBKDIDITONHJHI-UHFFFAOYSA-N 460.696 5.833 30 30 JKEC COc1ccc(C(=NOC(=O)c2ccc(F)cc2F)[C@@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1 254387678 ROXAIYWAASHHJD-VQTJNVASSA-N 451.425 5.067 30 30 JKEC O=C(C=Cc1ccc(O)c(OC(F)(F)F)c1)CC(=O)C=Cc1ccc(O)c(OC(F)(F)F)c1 2265312929 VYZIRWXDHRZJKK-UHFFFAOYSA-N 476.325 5.150 30 30 JKEC CSc1nnc(-c2ccncc2)n1/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 8636918 ZFAPZTVIEFOANF-JFLMPSFJSA-N 471.977 5.450 30 30 JKEC Cc1onc(-c2ccc(Cl)cc2Cl)c1-c1csc(N/N=C/c2ccccc2Cl)n1 12369811 NUTBLMJSWRYQRC-PGGKNCGUSA-N 463.777 7.180 30 30 JKEC N/C(=N/OC(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(Oc2c(Cl)cncc2Cl)cc1 12369961 WLFFZYMYONGXKQ-UHFFFAOYSA-N 485.249 6.069 30 30 JKEC CCCCCCCCCCCCCCCC(=O)OC[C@H](CCCCCC)CCCCCCCC 111887972 JVXJFNLEXLGQIO-WJOKGBTCSA-N 480.862 11.348 30 30 JKEC O=C(Nc1cccc(C(F)(F)F)c1)Nc1cnn2c(C(F)(F)F)cc(C(F)(F)F)nc12 2142650 QXXIKDSDSJQDGL-UHFFFAOYSA-N 457.256 5.430 30 30 JKEC CON=CC(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(Nc1ccc(C(F)(F)F)cc1)OC(C)=O 2265276167 DUVVJSYONAZDPS-UHFFFAOYSA-N 489.372 5.182 30 30 JKEC CCCCCCCCCCc1ccc2c(c1)sc1c3ccc(-c4ccccc4)cc3sc21 147500727 ZIQBVBKYAZMQPC-UHFFFAOYSA-N 456.720 10.619 30 30 JKEC in-vitro CCCCCCCCCCCC/C=C/OP(=O)(O)O/C=C/CCCCCCCCCCCC 103845044 XKSJRFAHLKESRD-NBHCHVEOSA-N 486.718 10.769 30 30 JKEC CCCCCCCCCCCCCCCCCC[n+]1ccccc1/C=C/c1ccc(N(C)C)cc1 108960477 LPIQSXIKJGFKQR-UHFFFAOYSA-N 477.801 9.472 30 30 JKEC COc1ccc(-c2nn(-c3ccccc3)cc2C=CC(=O)c2cccc(C(F)(F)F)c2)cc1OC 2265279307 OPOQVCFCKYSBSG-UHFFFAOYSA-N 478.470 6.471 30 30 JKEC CCOC(=O)c1c(/N=C/c2cc(Br)c(Br)cc2O)sc2c1CCCC2 8648003 GGBRXCNVQHIVCL-ZVBGSRNCSA-N 487.213 5.785 30 30 JKEC O=[N+]([O-])c1c(C(F)(F)F)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C(F)(F)F 95742726 PBPOCAMWFKMUDS-UHFFFAOYSA-N 471.197 7.337 30 30 JKEC CC(C)(C)c1ccc(S(=O)(=O)ON=C2CCCC[C@@H]2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 254577665 GGTADLAAPJFJSF-GOSISDBHSA-N 475.523 5.220 30 30 JKEC Cc1onc(-c2ccc(Cl)cc2Cl)c1-c1csc(N/N=C/c2c(Cl)cccc2Cl)n1 12369812 ILWYZQVDRLTONM-ZNLRHDTNSA-N 498.222 7.833 30 30 JKEC CCCCCCCCCCCC(=O)NCCNCCNC(=O)CCCCCCCCCCC 111875211 BGEMFQCZIBYDGZ-UHFFFAOYSA-N 467.783 6.650 30 30 JKEC COC(=O)c1ccccc1Sc1c(C=NOCc2cccc(F)c2)c(-c2ccccc2)nn1C 254624790 RVXFAMNAGNCNNT-UHFFFAOYSA-N 475.545 5.715 30 30 JKEC N#CCCN(CCOC(=O)Nc1ccccc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1 31317764 TYSBKZZQBVAKMC-BYYHNAKLSA-N 458.478 5.979 30 30 JKEC CCCCCCCC/C=C\CCCCCCCCN1C[C@H](C(=O)N(CCCC)CCCC)CC1=O 111900936 RLCHJSBXBCJULN-CPWWBXQMSA-N 490.817 8.301 30 30 JKEC CCCCCCCC/C=C\CCCCCCCCN1C[C@@H](C(=O)N(CCCC)CCCC)CC1=O 111900938 RLCHJSBXBCJULN-SYQCEIMASA-N 490.817 8.301 30 30 JKEC O=C(Nc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1c(F)cccc1Cl 12369356 ZBTXLIOBUPNJDF-UHFFFAOYSA-N 477.763 7.561 30 30 JKEC O=S(=O)(Nc1cc(C(F)(F)F)ccc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 95742535 CIXPTXDNMBYJED-UHFFFAOYSA-N 455.273 5.683 30 30 JKEC CCCCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(CCC[N+](C)(C)C)C1=O 111900770 MPOPEQJRIXSVCO-AREMUKBSSA-N 451.760 7.109 30 30 JKEC Cc1ccc(C=Cc2cc(C=Cc3ccc(C)cc3)c(C#N)c(SCc3ccccc3)n2)cc1 2265276350 ZMUSZPDWHRODLZ-UHFFFAOYSA-N 458.630 8.203 30 30 JKEC CSc1cccc(/N=C\c2cc(Cl)cc(Cl)c2OS(=O)(=O)c2ccc(F)cc2)c1 20224116 JJNJAHWALYUSRZ-MSXFZWOLSA-N 470.374 6.373 30 30 JKEC CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCC 2265339960 FDWVAQFAMZLCAX-RRPNLBNLSA-N 453.752 7.222 30 30 JKEC O=C1/C(=C/c2c(F)c(F)c(F)c(F)c2F)SC(=S)N1/N=C/c1ccc(Cl)cc1Cl 8648172 KYJDTPHDNJINLB-OSISUHIISA-N 483.270 5.924 30 30 JKEC CCCCCCCCc1ccc(OP(OCCCCCC(C)C)OCCCCCC(C)C)cc1 199479135 QEQFTOYJTKWXRD-UHFFFAOYSA-N 494.741 10.661 30 30 JKEC CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O 59574973 GIZXIPWWFZNWJP-PAVXMLEDSA-N 486.734 5.833 30 30 JKEC FC(F)(F)[C@H]1C[C@H](C(F)(F)F)CN(C(=Nc2ccccc2Cl)SCc2ccccc2)C1 1082837689 YJBXCHMFQGLDPF-HOTGVXAUSA-N 480.905 7.324 30 30 JKEC O=C1Nc2ccc(Br)cc2/C1=N\Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1 12367498 HTBKAQZLMJVHHD-UHFFFAOYSA-N 475.371 6.008 30 30 JKEC Nc1cc(-c2ccc(OC(F)(F)F)cc2)nn1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1 95704556 GYAQYYJGTQRVLR-UHFFFAOYSA-N 455.280 6.058 30 30 JKEC CCCCCCCCCCCC(=O)OCC(CC)(CO)COC(=O)CCCCCCCCCCC 111887572 CJONEYCGBCRINF-UHFFFAOYSA-N 498.789 8.303 30 30 JKEC CCCCCCCOc1ccc(OC(=O)c2ccc([C@H]3CC[C@H](CCCCC)CC3)cc2)cc1 248293360 VEVLKNQODQPWJT-DIVCQZSQSA-N 464.690 9.109 30 30 JKEC COC(=O)CO[C@@H](O[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 65734931 DNJXZSLRFFDIHK-WYRIXSBYSA-N 482.348 5.340 30 30 JKEC in-vitro N#Cc1c(OCC(F)(F)F)ccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1OCC(F)(F)F 95660900 SVUZEBYCAHSEGT-UHFFFAOYSA-N 486.290 5.712 30 30 JKEC CCOC(=O)c1c(C)c(C#N)c(NC(=O)c2ccc(Cl)cc2Cl)n1-c1ccc(C)cc1 1046976 KHDSOQZFVRZPCP-UHFFFAOYSA-N 456.329 5.702 30 30 JKEC FC(F)(F)C(=C1C(C(F)(F)F)(C(F)(F)F)OCCO[C@@]1(F)C(F)(F)F)C(F)(F)F 111905953 GSGMLVXKSLFVQP-ZCFIWIBFSA-N 472.119 5.546 30 30 JKEC CCCCCCCCCCCCCCN1CCN(CCN2CCN(C(=O)N(CC)CC)CC2)C1=O 72266848 OQXWEZVLEIJVSI-UHFFFAOYSA-N 493.781 5.505 30 30 JKEC in-man C=C(C[C@](C)(C[C@@](C)(C[C@@H](C)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 111412261 OHRNENNJMYUUOA-DISZHMCESA-N 458.689 9.590 30 30 JKEC COc1cc2c(cc1OC)-c1c(C#N)c(-c3ccc4c(c3)OCO4)c(C(=O)c3ccccc3)n1CC2 1035542 NFXJXGMRRVLNOU-UHFFFAOYSA-N 478.504 5.227 30 30 JKEC Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(C#N)c2)ccc1Oc1ccncc1 211192295 BVCVUQMOUMAXKQ-UHFFFAOYSA-N 466.545 6.181 30 30 JKEC CCCCCCCC[C@H](C)COC(=O)c1ccccc1C(=O)OC[C@H](C)CCCCCCCC 103831076 KROXVIOWGRNMQS-WMPKNSHKSA-N 474.726 8.774 30 30 JKEC N#C/C(=N\Nc1ccc(C(F)(F)F)cc1)C(=O)c1cc(-c2ccccc2)c(C(F)(F)F)s1 20223862 PIWQPMNPDOEGQB-OKCVXOCRSA-N 467.394 6.627 30 30 JKEC C=C(C[C@](C)(C[C@](C)(C[C@@H](C)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 111412256 OHRNENNJMYUUOA-ZAMZPHDNSA-N 458.689 9.590 30 30 JKEC FC(F)(F)C(=C1C(C(F)(F)F)(C(F)(F)F)OCCO[C@]1(F)C(F)(F)F)C(F)(F)F 111905952 GSGMLVXKSLFVQP-LURJTMIESA-N 472.119 5.546 30 30 JKEC CCOC(=O)COc1c(C=Nc2cccc(C(F)(F)F)c2)cc(Br)cc1OC 2265278973 MYDOMSDPECJYRG-UHFFFAOYSA-N 460.246 5.169 30 30 JKEC CCCCCCCCCc1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1 79935744 LMCLPMXCYFSRNG-UHFFFAOYSA-N 452.531 8.625 30 30 JKEC CCCCCCCC(=O)Oc1c(Br)cc(C#N)cc1I 60258128 SAZMMKVERXRCHL-UHFFFAOYSA-N 450.114 5.191 30 30 JKEC COc1ccc(C=CC(=O)c2ccc(OC(=O)c3ccc(C(C)(C)C)cc3)cc2)c(OC)c1OC 2265279550 ORUHWLJELWYLPR-UHFFFAOYSA-N 474.553 6.125 30 30 JKEC O=C(Nc1cccc(C(F)(F)F)c1)ON=C1CCCC[C@@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 254764539 QHFFRDLAQMDRJD-OAHLLOKOSA-N 466.372 5.784 30 30 JKEC O=C1C=C(SCC(=O)Nc2ccc(Cl)cc2Cl)S[C@H](c2ccccc2Cl)C1 3126597 KZCHBIFPPRMXHP-KRWDZBQOSA-N 458.819 6.607 30 30 JKEC O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCC/N=C(/S)Nc1ccc(Cl)c(Cl)c1 13656703 DLXYSQFVFWTTRL-UHFFFAOYSA-N 498.270 5.638 30 30 JKEC C=CCSc1nnc(CN2c3ccccc3Sc3ccccc32)n1-c1ccc(Cl)cc1Cl 8636632 QBLNTZMMBGOSIL-UHFFFAOYSA-N 497.476 7.655 30 30 JKEC CCCCCCCCCCCCCCC[C@@H]1OC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)O1 43598098 BNPIZQMQRQGCAL-BJKOFHAPSA-O 480.647 6.049 30 30 JKEC N#Cc1ccc(Oc2ccc(C(F)(F)F)cc2/N=C/c2cc(Cl)cc(Cl)c2O)cc1 95626602 BPJRDBPYXYQDKC-IPBVOBEMSA-N 451.231 7.132 30 30 JKEC C=C1CC[C@H](OCCCN)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 604970661 JXYGWTCEEVHERK-OXXXJEQESA-N 469.754 7.129 30 30 JKEC CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCC1=C(CF)C(=O)c2ccccc2C1=O 263589657 OTJGSPMUSQGSSM-GVAUOCQISA-N 470.713 9.187 30 30 JKEC O=C1ON=C(c2ccccc2)/C1=C1\SC(C(=O)c2ccccc2)=NN1c1ccc(Cl)cc1 8636966 IMFWQRXFMQNIKV-FCDQGJHFSA-N 459.914 5.262 30 30 JKEC S=c1[nH]nc(-c2cccs2)n1/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 13658326 MTGUYTRWFBBULD-ZMOGYAJESA-N 462.991 6.057 30 30 JKEC N#CCCN(CCOC(=O)c1ccccc1)c1ccc(/N=N/c2cccc([N+](=O)[O-])c2C#N)cc1 38611245 WNSXIADERNCBPB-ZQHSETAFSA-N 468.473 5.459 30 30 JKEC CCCCCCCCCCOC(=O)C[C@@H](C(=O)OCCCCCCCCCC)S(=O)(=O)O 100050026 HWJHLQSSWFHRQU-QFIPXVFZSA-N 478.692 6.001 30 30 JKEC C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C=C(O)C(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2[C@@]1(C)O 257417072 FMTPULGTIHBJRT-KCWLDFJRSA-N 484.677 6.074 30 30 JKEC biogenic COC(=O)c1ccc(/C=C/C(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1OCCCN 1857792952 HZWJJNCWWYBMCU-ZRDIBKRKSA-N 451.607 5.692 30 30 JKEC Cn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1cncc(C#Cc2ccccc2)c1 3129134 GIKDJYFDUBLMAZ-UHFFFAOYSA-N 451.382 5.876 30 30 JKEC N#Cc1c(SCc2c(Cl)cccc2Cl)nsc1SCc1c(Cl)cccc1Cl 3161825 XSXDXHSALXKUNV-UHFFFAOYSA-N 492.305 8.213 30 30 JKEC O=[N+]([O-])c1cccc(/N=C\c2cc(Cl)cc(Cl)c2OS(=O)(=O)c2ccc(F)cc2)c1 20224119 MBLBFEXMXJHYRA-KSEXSDGBSA-N 469.277 5.559 30 30 JKEC C#CC(F)(F)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C4CC4)cc3)C[C@@]21C 888087010 OWPPSPZDYGHPAN-VBWGZTFCSA-N 462.580 6.463 30 30 JKEC O=C(C=CNNc1ncc(C(F)(F)F)cc1Cl)c1ccc2noc(-c3ccc(F)cc3)c2c1 2265276941 XPQVAJSXVWKJTA-UHFFFAOYSA-N 476.817 6.014 30 30 JKEC O=S(=O)(c1ccc(Cl)cc1)[C@H](C=Cc1ccccc1)C=NOCc1ccc(Cl)cc1Cl 2265276505 OVOJBRBTUAYQGJ-JOCHJYFZSA-N 494.827 6.705 30 30 JKEC O=[N+]([O-])c1cc(C=NOCc2ccc(Cl)cc2Cl)ccc1Sc1ccc(Cl)cc1 254771478 XCCPLJOCVQUFPF-UHFFFAOYSA-N 467.761 7.257 30 30 JKEC CCCCCCC[C@H](C)c1cc([C@H](C)CCCCCCC)c(O)c([C@H](C)CCCCCCC)c1 256494488 UQGUWEYJHWNXTQ-ZGIBFIJWSA-N 472.842 11.784 30 30 JKEC Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(OCc3ccccc3)cc1)C1=C(CC(C)(C)CC1=O)N2 8636927 UFNATATZXHKNGV-LJAQVGFWSA-N 489.619 6.960 30 30 JKEC CO/N=C1\CC(C)(C)Cc2c(-c3ccn(C(=O)c4cccc(C(F)(F)F)c4)n3)sc(SC)c21 12367017 XRPRBDLEUFDYTR-OGLMXYFKSA-N 493.576 6.364 30 30 JKEC Cc1cc(F)c(C(=O)N(O/N=C(\c2ccc(Cl)cc2)C2CC2)C(N)=O)c(F)c1-c1ccccc1 223742630 LZFGOFQTYWFVDC-WMMMYUQOSA-N 483.902 5.860 30 30 JKEC N#Cc1cn(-c2ccccc2)nc1[C@@H]1[C@H](c2ccccc2)C(c2ccccc2)=NN1c1ccccc1 8636841 HFKLDLRVXQVOMM-MVSFAKPFSA-N 465.560 6.493 30 30 JKEC Cc1cc(C)c(/N=C\c2cc(Cl)cc(Cl)c2OS(=O)(=O)c2ccc(F)cc2)cc1C 20224121 MYEPJSYDLLLJFB-ZRGSRPPYSA-N 466.361 6.576 30 30 JKEC CN(C)C=C(C=NOCc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Br)cc1 2265276531 VCOZXLVFUIDZEH-UHFFFAOYSA-N 471.182 5.343 30 30 JKEC COc1ccc(/C=N/c2ccc(OCCCOc3ccc(/N=C/c4ccc(OC)cc4)cc3)cc2)cc1 12368028 ZFENOPXLCIXTMU-VDTYKYKFSA-N 494.591 7.053 30 30 JKEC NC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 95742689 HIPPQMPKQOMYIJ-UHFFFAOYSA-N 455.242 6.810 30 30 JKEC Cc1cc(NC=CC(=O)[C@H](C)Oc2ccc(-c3ccccc3)c(F)c2)ccc1Br 2265278867 JKZAJIHPNYOMMY-KRWDZBQOSA-N 454.339 6.526 30 30 JKEC O=C(Nc1ccccc1)O/N=C(/Nc1ccc(OC(F)(F)F)cc1)c1c(Cl)cccc1Cl 12369971 MDDYHRVQTJLRHA-UHFFFAOYSA-N 484.261 6.914 30 30 JKEC CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC(C)C 111417692 BDXQRNJWNXJZFI-UHFFFAOYSA-N 488.753 9.308 30 30 JKEC CCCCCCCC/C=C/CCCCCCCCN(C[C@@H](O)C[N+](C)(C)C)C[C@@H](O)C[N+](C)(C)C 141754892 KGXAGMCVRBSCSN-HXZSYOFASA-N 499.869 5.460 30 30 JKEC CCCCCCCCO[Sn](CCCC)(CCCC)OCCCCCCCC 196001782 UDXJOSPXJCRUGX-UHFFFAOYSA-N 491.389 8.783 30 30 JKEC O=C(Nc1ccc(C(F)(F)F)cc1)C(=NNc1ccc(C(F)(F)F)cc1)C(=O)C(F)(F)F 254764233 RXGKWWPRWYQXRP-UHFFFAOYSA-N 471.279 5.262 30 30 JKEC O=C(Nc1ccccc1Cl)[C@H]1CC(=O)N(Cc2ccc(F)cc2)/C(=N/c2ccccc2)S1 100414846 FEPJCKGRHFRGNL-LQUAGZSJSA-N 467.953 5.640 30 30 JKEC Cn1nc(C(F)(F)F)c2cc(-c3nc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)no3)sc21 3137712 JRDAAZGAHXUPLK-UHFFFAOYSA-N 486.319 6.408 30 30 JKEC FC(F)(F)c1cccc(CSC2=Nc3ccccc3C2=NNc2cccc(C(F)(F)F)c2)c1 254826234 GDFWKZYYLNPISA-UHFFFAOYSA-N 479.449 7.517 30 30 JKEC COC(=O)c1sccc1-c1ccc(/C(C)=N/Nc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])o1 12368912 UCRXCAJXHDXQMT-NUGSKGIGSA-N 498.395 5.466 30 30 JKEC Oc1cccc(CCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1O 42764557 VOSLQIFOYWLTEL-UHFFFAOYSA-N 482.427 8.010 30 30 JKEC CCCCCCCCCCCCC/C=C/C(=O)N(CCCCN(C)C)CCCCN(C)C 85887223 YYLJZOBXLHFBGQ-PTGBLXJZSA-N 451.784 6.756 30 30 JKEC C=C(C)C(=O)OC[C@H]1[C@H](COC(=O)C(=C)C)C(Cl)(Cl)C(Cl)=C(Cl)C1(Cl)Cl 31360938 BQDPDHGILAIJQO-UWVGGRQHSA-N 485.018 5.508 30 30 JKEC CCOC(=O)C1(c2ccccc2)CCC(CCC(C#N)(c2ccccc2)c2ccccc2)CC1 8386175 FWYFRNKQKPHGLN-UHFFFAOYSA-N 451.610 6.968 30 30 JKEC CCCCCCC[C@H]1CC/C(=C\c2ccc(/C=C3\CC[C@@H](CCCCCCC)C3=O)cc2)C1=O 95707570 UNIXTHBKVSWLBV-SLEBTDRPSA-N 462.718 9.133 30 30 JKEC Cc1ccccc1/N=N/c1c(C)nc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)c(C#N)c1C 12369924 YLAQPAYQSJWJPT-QVIHXGFCSA-N 484.412 7.332 30 30 JKEC O=C(C[C@H]1S/C(=N/c2ccc(C3CCCCC3)cc2)NC1=O)Nc1ccc(C2CCCCC2)cc1 8648210 AABZLTOYVLKRFW-AREMUKBSSA-N 489.685 7.030 30 30 JKEC Fc1cc(Br)ccc1N=Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1 254738925 OHEDPUYMIRELPW-UHFFFAOYSA-N 453.138 7.225 30 30 JKEC O=C1Nc2ccccc2/C1=N/c1ccc(Cc2ccc(/N=C3\C(=O)Nc4ccccc43)cc2)cc1 95920165 ORDQRCSDFGGQRM-UHFFFAOYSA-N 456.505 5.423 30 30 JKEC Oc1ccccc1/C=N/c1ccc(OCCCOc2ccc(/N=C/c3ccccc3O)cc2)cc1 3126675 QYDDXRKXVXACBV-OQIGUVFWSA-N 466.537 6.447 30 30 JKEC CON=C1CC(C)(C)Cc2c1cc(-c1ccc(Br)cc1)n2-c1ccc(OC)nc1 1082839314 UCPMLMXUAJTBQZ-UHFFFAOYSA-N 454.368 5.633 30 30 JKEC CCCCCCCCCCCCCCCCCCOc1cccnc1[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 101695052 JSNFFSYVCPITSI-JFHPUIQFSA-N 485.841 10.898 30 30 JKEC COc1ccc(C(=NOC(=O)c2ccc(F)cc2F)[C@@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1 254387679 ROXAIYWAASHHJD-WOJBJXKFSA-N 451.425 5.067 30 30 JKEC CCCCCCCCCCCCS(=O)(=O)OC[C@](O)(C(=O)c1ccccc1)c1ccccc1 60249282 ZEZODPVLSJPPGN-HHHXNRCGSA-N 474.663 6.024 30 30 JKEC CCCCCCCCCCCCCCN1C(=O)NC2(CC(C)(C)N(C(C)=O)C(C)(C)C2)C1=O 111893569 IGNCWWUPXNNJLF-UHFFFAOYSA-N 463.707 6.178 30 30 JKEC O=C(/N=C/NOCc1cccc(C(F)(F)F)c1)N1OC[C@@H]2COc3ccc4ccccc4c3[C@H]21 33914230 OCQPDVAVDUSOGL-JTSKRJEESA-N 471.435 5.025 30 30 JKEC CCCCCCCCCCCCCCCCCC(=O)O[C@@H](C)C[N+](C)(C[C@H](C)O)C[C@H](C)O 267324806 DMGHXRCHSPKFFI-QKDODKLFSA-N 472.775 6.388 30 30 JKEC Cc1ccc(C(=O)/C=C(/CC(=O)c2ccc(I)cc2)c2ccccc2)cc1 12339459 JSJHYOLFPUQZCY-QNGOZBTKSA-N 466.318 6.139 30 30 JKEC CCCCCCCOc1ccc(OC(=O)c2ccc([C@H]3CC[C@H](CCCC)CC3)cc2)cc1 263583957 GKEIGUOQLHQIBJ-SOAUALDESA-N 450.663 8.719 30 30 JKEC C/C(=N\Nc1ccc(Cl)cc1Cl)c1csc(-c2ccc(OCC(F)(F)F)nc2)n1 12370036 YEANUXUYPWDWOD-NSKAYECMSA-N 461.296 6.289 30 30 JKEC N#Cc1ccc(C(=O)CSc2nnc(-c3ccco3)n2-c2ccc(OCc3ccccc3)cc2)cc1 1324214 ZPJAFMAJXCEVKL-UHFFFAOYSA-N 492.560 5.953 30 30 JKEC CCCCCCCCc1ccc(-c2ccc(C(=O)OC[C@@H](C)CC)cc2-c2ccccc2)cc1 204911325 LCPIXZGDJIAMKT-VWLOTQADSA-N 456.670 9.127 30 30 JKEC Fc1cccc(Cl)c1CSc1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n[nH]1 2148816 RAXFKIGZOAGZOG-UHFFFAOYSA-N 455.786 6.594 30 30 JKEC N/C(Cc1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1)=N/OC(=O)Nc1ccccc1 12369889 ALKAEHXITOTQQU-UHFFFAOYSA-N 478.858 5.396 30 30 JKEC C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCC(F)(F)C(O)(CC)CC)C[C@@H](O)C[C@@H]1O 33954278 OUCLWOMRWNRDCS-PVNJZETPSA-N 480.680 6.730 30 30 JKEC CCCCCCCCCCCCCCCCCC(=O)NCC[N@+](CC)(CCO)CCC#N 256068204 YDMDIOMQZSLKNO-SSEXGKCCSA-O 452.748 6.107 30 30 JKEC O=C(Nc1ccc(F)cc1F)c1c(C(F)(F)F)ccnc1Oc1cccc(C(F)(F)F)c1 17545266 TZDSTPOVVAHBJZ-UHFFFAOYSA-N 462.296 6.442 30 30 JKEC CCCCCCC[C@H]1CC/C(=C\c2ccc(/C=C3\CC[C@H](CCCCCCC)C3=O)cc2)C1=O 95707575 UNIXTHBKVSWLBV-YSAMCDGKSA-N 462.718 9.133 30 30 JKEC Cc1ccc(S(=O)(=O)Oc2c(Cl)cc(Cl)cc2/C=N\c2cc(C)c(C)cc2C)cc1 20224114 NAADWNXHEYKOOU-ZMFRSBBQSA-N 462.398 6.745 30 30 JKEC CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCO 109910816 DTDKHKVFLIYGKY-UHFFFAOYSA-N 490.766 6.323 30 30 JKEC C=C1S/C(=N\c2c(C)cc(C)cc2C)N(C(=O)c2c(Cl)sc3ccccc23)C12CCCCC2 12338983 RVGABHHKFVLHQL-WCTVFOPTSA-N 495.113 8.573 30 30 JKEC C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C 34842905 DIAXRIQADLDGOJ-TZFKRHLPSA-N 472.710 5.456 30 30 JKEC CC[C@@H](/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc(OC)ccc1OC)c1ccccc1 8616774 HQJWOILIFXQHMN-WJHCFOETSA-N 464.478 5.530 30 30 JKEC CCCCCCCCCCCC(=O)NOC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 95742679 ZMCNWJLHUDGDNE-UHFFFAOYSA-N 469.409 7.066 30 30 JKEC O=C(ON=C[C@H](C=Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 2265279149 PTGZQSMNJOQYJN-QFIPXVFZSA-N 474.365 5.692 30 30 JKEC CCCCCCCC/C=C/CCCCCCCC1=NC(COCCO)(COCCO)CO1 111911657 QZNFJCGYGKUKTK-MDZDMXLPSA-N 455.680 5.209 30 30 JKEC COc1ccc(CN(C(=O)OC(C)(C)C)[C@@H](C=O)Cc2ccc(-c3ccccc3)cc2)c(OC)c1 1774020889 SVNORXYHZIZLHZ-RUZDIDTESA-N 475.585 5.918 30 30 JKEC Cc1c(/N=N/c2c(Br)cc([N+](=O)[O-])cc2Br)c(O)n(C(C)C)c(=O)c1C#N 39871597 DBBPGCPBIAWYQN-QZQOTICOSA-N 499.119 5.164 30 30 JKEC CCCCCCCCCCCCS(=O)(=O)OC[C@@](O)(C(=O)c1ccccc1)c1ccccc1 60249285 ZEZODPVLSJPPGN-MHZLTWQESA-N 474.663 6.024 30 30 JKEC CCCCCCCCCC[C@H](CCCCCCCC)COC(=O)CCCCCCCCC 100301843 FABRFZGGMAHNCJ-LJAQVGFWSA-N 452.808 10.568 30 30 JKEC FC(F)(F)c1cccc(OCCON=Cc2ccnn2-c2ncc(C(F)(F)F)cc2Cl)c1 254833902 PRSFPVQDOGHPGH-UHFFFAOYSA-N 478.780 5.388 30 30 JKEC O=c1c2oc3nc(-c4ccccc4)cc(-c4ccco4)c3c2ncn1/N=C/c1ccc2c(c1)OCO2 1035467 YPSUQOJJAFJSQP-VFLNYLIXSA-N 476.448 5.076 30 30 JKEC O=C(C[C@@H]1S/C(=N/c2ccc(C3CCCCC3)cc2)NC1=O)Nc1ccc(OC(F)(F)F)cc1 12368743 PNPNALAFJBTBHH-FQEVSTJZSA-N 491.535 5.881 30 30 JKEC CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CC)CCCC 111899196 QOQFINCLYXSMAH-GDLZYMKVSA-N 452.808 10.568 30 30 JKEC CSc1sc(-c2ccnc(SCC(=O)c3ccc(Cl)cc3)n2)c(-c2ccccc2)c1C#N 2142088 FMQDQAHHPYLQLI-UHFFFAOYSA-N 494.066 7.094 30 30 JKEC CCc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)O/N=C/c1c(Cl)cccc1Cl 8648841 PIEVZCFIVPZXLD-PGGKNCGUSA-N 473.143 7.100 30 30 JKEC C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@@](C)(O)CCC=C(C)C)CC[C@]32C)[C@@]1(C)CCC(=O)OC 238746247 RFAOSYMVZBUVLO-FHFGISFWSA-N 472.754 7.878 30 30 JKEC COc1cccc(/C=N/c2ccccc2Nc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c1O 8629784 BAYJBMUBDOEPDJ-OPEKNORGSA-N 476.367 5.730 30 30 JKEC CCCCCCCCCCCC#CC[C@@H](COC[C@@H]1COC(C)(C)O1)OCc1ccccc1 205013110 IOJNNJRMUFUIOP-WUFINQPMSA-N 458.683 7.054 30 30 JKEC C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CC(F)(F)CC(C)(C)O)C[C@@H](O)C[C@@H]1O 221112474 RULUGCIDKTYTMP-QGAKHHAFSA-N 452.626 5.950 30 30 JKEC CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(C)=O)OC(C)=O 111399943 YNDIWSFVSPIYNK-NDEPHWFRSA-N 498.745 7.846 30 30 JKEC COc1ccc(C=CC(=O)c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)c(OC)c1 2265279580 AQVQZZHIXGLARC-UHFFFAOYSA-N 458.919 5.021 30 30 JKEC CCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)O 59597461 LATJIGOAKQVDMK-UHFFFAOYSA-N 494.826 10.078 30 30 JKEC Cc1nc(-c2ccc(NS(=O)(=O)c3ccc(Oc4cccc(Cl)c4C#N)cc3)cc2)cs1 1030892 UUAIJHYAAXBGBR-UHFFFAOYSA-N 481.986 6.237 30 30 JKEC CCCCCCCCCCCCCCCCC(CO)CCCCCCCCCCCCCCCC 137243621 ZJGLLMWPRVWKFA-UHFFFAOYSA-N 494.933 12.338 30 30 JKEC in-vitro C=C[C@@H]1C[N@+]2(Cc3c4ccccc4cc4ccccc34)CC[C@H]1C[C@@H]2[C@@H](O)c1cccc2ccccc12 263584548 WGGMWRGACZTVBL-MNMUIEAOSA-N 484.663 7.791 30 30 JKEC COc1ccc(/C(C)=N\OCc2cccc(C(=O)Oc3ccc(C(F)(F)F)cc3)c2)cc1OC 12367258 RUYVBBUFAPIBGH-MWLSYYOVSA-N 473.447 5.883 30 30 JKEC CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC 100091681 BXGLCPSPURNXQE-SANMLTNESA-N 461.687 6.854 30 30 JKEC O=C(ON(Cc1c(F)cccc1Cl)Cc1c(F)cccc1Cl)c1ccc(Cl)cc1 12339984 UGDORWCOOUOAMH-UHFFFAOYSA-N 456.703 6.699 30 30 JKEC N#Cc1c(OCC(F)(F)F)ccc(SCc2ccccc2Cl)c1OCC(F)(F)F 2154238 WGFUXHOPQXASNC-UHFFFAOYSA-N 455.807 6.386 30 30 JKEC CCCCCCCCCCCCCOc1ccc(C(=N)N(CCC)CCC)c2ccccc12 95741670 LMAMOHZPTPODFT-UHFFFAOYSA-N 452.727 8.977 30 30 JKEC CSc1sc(Br)c2c1/C(=N/OC(=O)c1ccccc1Cl)CC(C)(C)C2 12367024 ZEMMHDVIKREHPP-FYJGNVAPSA-N 458.830 6.419 30 30 JKEC N#Cc1c(OCC(F)(F)F)ccc(Sc2ccc(C(F)(F)F)cn2)c1OCC(F)(F)F 95660901 HOQPGCSBHYJISB-UHFFFAOYSA-N 476.320 6.005 30 30 JKEC CN(C)C=C(C=NOCc1c(Cl)cccc1Cl)C(=O)Nc1ccc(Cl)c(Cl)c1 2265276511 PZBUZKIJFANKBM-UHFFFAOYSA-N 461.176 5.887 30 30 JKEC N#CCCN(CCOC(=O)c1ccccc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1 111394808 GGZWNOLYDCKMNW-BYYHNAKLSA-N 477.908 6.241 30 30 JKEC Cc1nc(-c2cc(C#N)c(SCCNC(=O)c3ccc(Cl)cc3Cl)nc2C)cs1 8629492 PQRDMMJAEKOGAH-UHFFFAOYSA-N 463.415 5.523 30 30 JKEC Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc(Sc2ccccc2)nc1Sc1ccccc1 12369284 ZLJUCPLLBQVEDD-JFLMPSFJSA-N 483.445 8.147 30 30 JKEC N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1Sc1ccccc1NC(=O)c1cccs1 12369986 RHEYCUYBKYEZPT-UHFFFAOYSA-N 487.553 7.166 30 30 JKEC Cc1ccc(C(=O)NC(Nc2ccc(Cl)cc2C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1 95742820 AHMLMNMLLLHTGU-UHFFFAOYSA-N 478.742 6.330 30 30 JKEC C=CCO[C@H]1O[C@@H](C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 106380789 GJRZTGOFUKVYMR-NOZRFFRFSA-N 474.597 5.690 30 30 JKEC CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CC)CCCC 111899195 QOQFINCLYXSMAH-LJAQVGFWSA-N 452.808 10.568 30 30 JKEC CCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC 103823318 RAPSKERQUJHWAM-HYTUOHKXSA-N 466.791 9.459 30 30 JKEC C=C(C)[C@@H]1CC[C@]2(C(N)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 653787785 YUVRHNHDLXYOHO-SVAFSPIFSA-N 453.711 6.698 30 30 JKEC Cc1cc(NC=CC(=O)[C@@H](C)Oc2ccc(-c3ccccc3)c(F)c2)ccc1Br 2265278868 JKZAJIHPNYOMMY-QGZVFWFLSA-N 454.339 6.526 30 30 JKEC CO/N=C1\CC(C)(C)Cc2c(-c3ccn(S(=O)(=O)c4ccccc4Cl)n3)sc(SC)c21 6158485 GOYLRIBAFOZAHM-LFVJCYFKSA-N 496.079 5.547 30 30 JKEC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)Nc1ccc(N(C)C)c(Cl)c1C#N 1036348 CDYHMSDRKFXWFG-UHFFFAOYSA-N 464.740 6.192 30 30 JKEC NC(=CC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)Cc1ccccc1 2265347480 IVYLNCUETJNNJU-HKBQPEDESA-N 460.621 5.955 30 30 JKEC C/C(=N\OCc1cccc(C(=O)Oc2ccc(C(F)(F)F)cc2)c1)c1ccc(Cl)c(Cl)c1 8648462 SEZLDMFESOVGOX-IPPBACCNSA-N 482.285 7.172 30 30 JKEC COc1ccc(Oc2cccc3c2C(=O)C(=CC=Cc2ccc(N(C)C)cc2)[C@@H]3c2ccccc2)cc1 2265276211 UWGWFQPCJYQVHS-WJOKGBTCSA-N 487.599 7.522 30 30 JKEC CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@H]2C1 34014227 QMHCWDVPABYZMC-DCAIOKEXSA-N 470.694 6.413 30 30 JKEC in-vitro COc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)O/N=C(/N)c2ccc(C(C)(C)C)cc2)cc1 12339345 PFRCZPYGJQKXKN-UHFFFAOYSA-N 463.490 5.171 30 30 JKEC COc1cc2c(cc1OC)-c1c(C#N)c(-c3ccc(C)cc3)c(C(=O)c3cccs3)n1CC2 1035543 DNXAFGPJZQAHAV-UHFFFAOYSA-N 454.551 5.868 30 30 JKEC CCCCCCCCCCCC#CC[C@@H](COC[C@H]1COC(C)(C)O1)OCc1ccccc1 205013143 IOJNNJRMUFUIOP-NSOVKSMOSA-N 458.683 7.054 30 30 JKEC CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1ccc(Cl)cc1Cl 100336499 QKWNLPOBOSLJPX-UHFFFAOYSA-O 472.565 7.777 30 30 JKEC Cc1c(C(=O)COc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)sc2ccccc12 8647910 YOJPWLOJARXJSI-UHFFFAOYSA-N 458.486 6.485 30 30 JKEC CCCCCCCCCCCCCCC/C=C/C[C@@H](CC(=O)OCCOc1ccccc1)C(=O)O 111849686 ZGESUOVNOUSXPE-ANQUPQIBSA-N 488.709 8.127 30 30 JKEC N#Cc1c2c(c(Sc3nnc(-c4ccccc4)n3-c3ccccc3)n3c1nc1ccccc13)CCC2 8636803 HQDWFYYSVXWUIS-UHFFFAOYSA-N 484.588 6.247 30 30 JKEC COc1ccc(S/C(=N/N(C)C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC 2157116 SVWSQSSKJARLSX-YZSQISJMSA-N 452.420 5.757 30 30 JKEC Oc1ccccc1/C=N/[C@@H](c1ccccc1O)[C@H](/N=C/c1ccccc1O)c1ccccc1O 18042926 KKRRTGXXAWKFHZ-JUDLYGPSSA-N 452.510 5.530 30 30 JKEC C[C@]12CCC(=O)C=C1C[C@@H](C(=O)OC1CCCC1)[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@@]21CCC(=O)O1 253497658 BNZWYVIOOGYHBQ-PGFKBPJTSA-N 454.607 5.306 30 30 JKEC CCCCC(=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](F)C[C@@]21C 604970938 ZQNXBAZRKNDZQZ-STIKPJPCSA-N 497.022 5.716 30 30 JKEC CCN1/C(=C/C=C2\CCC/C(=C\C=C3/Sc4ccccc4N3CC)C2=O)Sc2ccccc21 36294029 JIPAOFKZFLJOPW-OCCIKNCCSA-N 472.679 7.539 30 30 JKEC Cc1ccc(C=Cc2cc(C=Cc3ccc(C)cc3)c(C#N)c(SCc3ccccc3C)n2)cc1 2265276295 OIGANIHOKPILDN-UHFFFAOYSA-N 472.657 8.512 30 30 JKEC Cc1cc(C(C)(C)C)ccc1NS(=O)(=O)c1ccc(Oc2cccc(Cl)c2C#N)cc1 8618228 UDGZWUMUJDZFCF-UHFFFAOYSA-N 454.979 6.411 30 30 JKEC C/C(=N\Nc1ncc(C(F)(F)F)cc1Cl)c1ccc(Oc2c(Cl)cncc2Cl)cc1 12369966 MERFFJQJVIEFRW-ORBVJSQLSA-N 475.685 7.084 30 30 JKEC CCON=C1CC(C)(C)Cc2c1cc(-c1ccc(Br)cc1)n2-c1ccc(OC)nc1 1082838146 GFIDJTUOASMPSK-UHFFFAOYSA-N 468.395 6.023 30 30 JKEC O=C(/N=C/NOCc1cccc(C(F)(F)F)c1)N1OC[C@H]2COc3ccc4ccccc4c3[C@@H]21 98023275 OCQPDVAVDUSOGL-VGOFRKELSA-N 471.435 5.025 30 30 JKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC)OC(=O)CCC 111399930 JPJFJSLWXDLTLN-AREMUKBSSA-N 498.745 7.846 30 30 JKEC CCCCCCCCCCCCCCCCCC(=O)O[C@H](C)C[N@@+](C)(C[C@H](C)O)C[C@@H](C)O 267324805 DMGHXRCHSPKFFI-LLNGEMMXSA-N 472.775 6.388 30 30 JKEC CCCCCCCCCc1cccc2c(S(=O)(=O)O)ccc(CCCCCCCCC)c12 100121076 FDNBPOKKPCBRSD-UHFFFAOYSA-N 460.724 8.673 30 30 JKEC C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]21CCC(=O)O1)[C@H](C(=O)OC1CCCC1)CC1=CC(=O)CC[C@@]13C 118912693 BNZWYVIOOGYHBQ-KYJYDYNVSA-N 454.607 5.306 30 30 JKEC C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C=C(O)C(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@@]1(C)O 257417071 FMTPULGTIHBJRT-JIZKBGEGSA-N 484.677 6.074 30 30 JKEC biogenic Fc1ccc(C(=NOCc2ccc(Cl)cc2Cl)[C@H]2C[C@@H]2c2c(F)cccc2Cl)cc1 2265279203 HKOIZFBHWVZPPJ-ROUUACIJSA-N 466.742 7.650 30 30 JKEC Cc1cc(C)c(CO/N=C/c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)c(C)c1 3162333 XAXCQDKKRIXPNL-KNBZMSCYSA-N 455.398 7.460 30 30 JKEC COc1cc(C)c(/C=C2\S/C(=N/c3ccc(N(C)C)cc3)N(CC(C)C)C2=O)cc1C(C)C 68734845 BHGLQYPUSXTWNL-IOMOAXKRSA-N 465.663 6.453 30 30 JKEC O=C(ON=C1CCCC[C@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc2c(ccc3ccccc32)o1 254573388 RPIUPIGTQCXIKE-SFHVURJKSA-N 473.441 6.273 30 30 JKEC C#CC(F)(F)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C4CC4)cc3)C[C@]21C 888087008 OWPPSPZDYGHPAN-IQHLRJQLSA-N 462.580 6.463 30 30 JKEC CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@@H](CC)CCCC 100106977 PECIZVZMWBESKB-RIHFKXFCSA-N 450.792 10.344 30 30 JKEC CC(C)(C)c1ccc(CSC2=Nc3ccccc3C2=NNc2cccc(C(F)(F)F)c2)cc1 254302104 XCQKMCMNDDEUSG-UHFFFAOYSA-N 467.560 7.796 30 30 JKEC COc1cc2c(cc1OCc1ccccc1)C/C(=C\C1CCN(Cc3ccccc3)CC1)C2=O 100090661 DTOJSAUUVSMJBP-WGOQTCKBSA-N 453.582 5.852 30 30 JKEC CCOC(=O)c1sc(SCc2ccccc2)c2c1C[C@H](c1ccc(OC)cc1)C/C2=N\O 8637228 VRQOHYRLAFYDDB-BLWNTKICSA-N 467.612 6.134 30 30 JKEC CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC)OC(=O)CCC 111399932 JPJFJSLWXDLTLN-SANMLTNESA-N 498.745 7.846 30 30 JKEC 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](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 28538995 QGJZLNKBHJESQX-ANWMSXLDSA-N 456.711 7.090 30 30 JKEC biogenic CCCCCCCCCCOC(=O)Nc1ccc(-c2cc(S(=O)(=O)O)c(N)cc2C)cc1C 111892451 GYIBPCWQWWYWAL-UHFFFAOYSA-N 476.639 6.489 30 30 JKEC C=C[C@@H]1C[N@@+]2(Cc3c4ccccc4cc4ccccc34)CC[C@H]1C[C@H]2Cc1cccc2ccccc12 256437213 JNGYZNIKXLUCOS-ODMJLCILSA-N 468.664 8.300 30 30 JKEC C=CCN(c1ccccc1C1=N/C(=C\c2ccc(C)cc2)C(=O)O1)S(=O)(=O)c1ccc(C)cc1 1046925 FUSMYLUFKRCRHI-MOHJPFBDSA-N 472.566 5.029 30 30 JKEC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO 8221065 ROOBHHSRWJOKSH-UHFFFAOYSA-N 452.852 11.312 30 30 JKEC biogenic,in-vitro CC1=C(C[C@@H]2O[C@]2(C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O 267330444 XIKNTKPLCMKTSC-QSXBOWJNSA-N 466.706 8.369 30 30 JKEC CCCC[n+]1ccn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1 60291323 QZVUOOXCKWZIDW-UHFFFAOYSA-N 471.281 5.705 30 30 JKEC Cc1ccc(S(=O)(=O)N/N=C(/C2=C(c3ccccc3)C(=S)CC=C2)c2ccccc2)cc1 238791420 YIMNVVZUQJXNGG-CYYJNZCTSA-N 458.608 5.461 30 30 JKEC O=C(C=Cc1c(Cl)cccc1Cl)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 2265279090 XGWLSTFOCHGSIY-UHFFFAOYSA-N 472.677 7.749 30 30 JKEC COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1ccc2c(c1)CCC(C)(C)O2 1032756 DRGHEIZUDODIBZ-FQRUVTKNSA-N 475.560 5.464 30 30 JKEC CSc1sc(-c2ccnc(SCC(=O)c3ccccc3)n2)c(-c2ccccc2)c1C#N 2142090 IQKQDDIVBYGYGC-UHFFFAOYSA-N 459.621 6.441 30 30 JKEC CCCCCCCC/C=C/CCCCCCCCOC(=O)[C@@H](O)CC(=O)OC[C@H](CC)CCCC 60258317 SXJPEFGFOXWMFO-XDHQRVKSSA-N 496.773 8.078 30 30 JKEC O=S(=O)(N/N=C/c1cc(Cl)cc(Cl)c1O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 8637147 WPUAWCBVGQKJDD-GFXGDVFHSA-N 481.201 5.049 30 30 JKEC Oc1ccccc1/C=N/[C@H](c1ccccc1O)[C@H](/N=C/c1ccccc1O)c1ccccc1O 4352872 KKRRTGXXAWKFHZ-DQKNHMMCSA-N 452.510 5.530 30 30 JKEC CCCCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC 60272436 PMJCFMOHKYAWDN-UHFFFAOYSA-N 455.816 11.666 30 30 JKEC CSc1cccc(/N=C\c2cc(Cl)cc(Cl)c2OS(=O)(=O)c2ccc(C)cc2)c1 20224110 YLLFXANUGSHWPN-CFRMEGHHSA-N 466.411 6.542 30 30 JKEC CCCCCCCCC(=O)N(C[C@H](C)/C(=N\c1ccccc1)Nc1ccccc1)c1ccccc1 95671104 QLJOKWBNPKJPNB-SANMLTNESA-N 469.673 8.249 30 30 JKEC CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)CCCCCCCCCCCCCC 111881743 YWTJQRJNUMEJEN-WJOKGBTCSA-N 496.861 10.463 30 30 JKEC CC(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C 33953348 PRDJTOVRIHGKNU-ZWERVMMHSA-N 456.714 9.668 30 30 JKEC in-vitro COc1c(Br)csc1C(=O)O/N=C(\N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 8618116 OADFZEVFKPAULQ-UHFFFAOYSA-N 491.207 5.034 30 30 JKEC CSc1cccc(Nc2nc(-c3ccccc3)c(/N=C/c3cc(Cl)cc(Cl)c3O)s2)c1 8629800 ORRIOSDQIXDYRJ-LGJNPRDNSA-N 486.449 8.039 30 30 JKEC CCCCCCCCCCCCc1cccc(S(=O)(=O)O)c1CCCCCCCCCCCC 60119455 IRXPXBIZOBAGTM-UHFFFAOYSA-N 494.826 9.860 30 30 JKEC O=C(C[C@H]1S/C(=N/c2ccccc2Cl)NC1=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 12368513 RCOCCROFWXXLEG-CQSZACIVSA-N 495.832 5.626 30 30 JKEC CCCCCCCCCCCCOC(=O)C(C)(C)[C@H](C)CCC(=O)OCCCCCCCCCC 137417242 QBIBYVBOHBSHKR-MUUNZHRXSA-N 496.817 9.577 30 30 JKEC O=S(=O)(O[C@H](Cc1ccccc1)C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 3120287 ASEZETTZNHLXKR-CQSZACIVSA-N 466.321 5.603 30 30 JKEC CCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCC 85922469 DYIOQMKBBPSAFY-BENRWUELSA-N 450.792 10.488 30 30 JKEC endogenous,in-man CC(C)[Si](C#Cc1ccc(Cc2cc(Br)ccc2Cl)cc1)(C(C)C)C(C)C 196117000 OSOZCVNCDTXZIO-UHFFFAOYSA-N 461.947 8.263 30 30 JKEC CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@@]45O[C@@H]4[C@@H](OCc4ccccc4)CC[C@]5(C)[C@H]3CC[C@]12C 2265351446 KUNPIBJTAUCDTB-BIPGWJFOSA-N 492.788 8.824 30 30 JKEC CCOC(=O)c1sc(SCCS(=O)(=O)c2ccc(Cl)cc2)c(C#N)c1-c1ccccc1 1038532 NUVJOPJIOURIGW-UHFFFAOYSA-N 492.043 5.683 30 30 JKEC N/C(=N/OC(=O)Nc1ccc(Cl)cc1)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 12369704 MIJVSHAMYIALMF-UHFFFAOYSA-N 450.804 5.415 30 30 JKEC FC(F)(F)c1cccc(C=NNc2ccc3c(C(F)(F)F)cc(C(F)(F)F)nc3n2)c1 254627077 NIERQVWRAHKRKP-UHFFFAOYSA-N 452.280 6.132 30 30 JKEC C=CCCCCCC[C@@H](N)[C@]1(C(=O)O[C@]2(CO)CC[C@H]3C[C@H]2C3(C)C)C[C@H]2CC[C@@]1(C)C2(C)C 604934436 VXXSVASKKUHHSA-DCLNXBHXSA-N 473.742 6.403 30 30 JKEC Cc1c(NC(=O)O/N=C(/N)c2ccc(Cl)cc2Cl)sc2nc(-c3ccc(Cl)cc3)nn12 12369848 OUYYTTYUJHTWQE-UHFFFAOYSA-N 495.779 5.595 30 30 JKEC Cc1cc(NC=CC(=O)c2ccc(OCc3c(F)cccc3Cl)cc2)ccc1Br 2265278878 MWGCRIYUOHBWEI-UHFFFAOYSA-N 474.757 6.938 30 30 JKEC CCCC1C/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)C1 8648245 VVDJQPGLLWXQLH-KVOOEGMKSA-N 452.438 7.970 30 30 JKEC CO/N=C1\CC(C)(C)Cc2c(-c3ccn(S(=O)(=O)c4ccc(Cl)cc4)n3)sc(SC)c21 6158469 FOCORYOIQCNGNY-JJIBRWJFSA-N 496.079 5.547 30 30 JKEC Cc1nc(SCC(=O)c2cccc(F)c2)c(C#N)c(C)c1/N=N/c1cc(Cl)cc(Cl)c1 12369925 QCXOCVSYKRNTLK-ZQHSETAFSA-N 473.360 7.406 30 30 JKEC O=C(OCC1CC1)c1cnc(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1C(F)(F)F 2142866 KQLPUVWZMWIUDY-UHFFFAOYSA-N 490.347 6.251 30 30 JKEC O=C(ON=C(c1ccccc1)c1ccccc1)c1ccc(CSc2ccc(C(F)(F)F)cn2)o1 8648438 LNNPMWQMGREOFH-UHFFFAOYSA-N 482.483 6.595 30 30 JKEC CCCCCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCCCCC 111868345 FVBSDVQDRFRKRF-UHFFFAOYSA-N 496.817 9.865 30 30 JKEC CCCCCCCCCCCCCCC/C=C/C[C@@H](CC1=NCCO1)C1=NC(CO)(CO)CO1 141747591 WYMVOMHXOFZNKO-OSBDDZKNSA-N 478.718 6.001 30 30 JKEC C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(F)(F)CC(C)(C)O)C[C@@H](O)C[C@@H]1O 101983480 RULUGCIDKTYTMP-ZPURXJTESA-N 452.626 5.950 30 30 JKEC CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=O)NCCc1c[nH]c2ccc(O)cc12 238791445 VNGIWGDZOHAKCD-METXMMQOSA-N 460.662 7.454 30 30 JKEC O=S(=O)(NCCSCc1c(F)cccc1Cl)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 2159007 KOVNRVYEDPARBZ-UHFFFAOYSA-N 495.869 5.728 30 30 JKEC CCCCCCCCCCCC[C@@H](Oc1ccc(NS(=O)(=O)CCCC)cc1)C(=O)O 100374158 VBTORCSBKALMIO-HSZRJFAPSA-N 455.661 6.371 30 30 JKEC N#Cc1c(Oc2ccc(Cl)cc2Cl)ccc([N+](=O)[O-])c1Oc1ccc(Cl)cc1Cl 2148798 UTRCZMJUOXYBOA-UHFFFAOYSA-N 470.095 7.665 30 30 JKEC Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N\NC(=S)Nc2cc(Cl)ccc2Cl)cc1 8648754 LXTRDNMGDSHITJ-CFRMEGHHSA-N 494.425 5.390 30 30 JKEC CC(C)(C)c1ccc(Nc2nc(SCc3ccccc3)nc(-c3cccnc3)c2C#N)cc1 8649510 SMNONSWVOGDQRJ-UHFFFAOYSA-N 451.599 6.744 30 30 JKEC CSc1c(C#N)c(-c2cccs2)nn1S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 36048330 DASROBHTEPYPHV-UHFFFAOYSA-N 497.467 5.480 30 30 JKEC FC(F)(F)[C@]12C(F)(F)[C@@]3(F)C(F)(F)[C@](F)(C(F)(F)[C@](F)(C3(F)F)C1(F)F)C2(F)F 2265381385 WKHMXCIUCCIPOU-GNSDDBTRSA-N 474.085 5.513 30 30 JKEC COc1ccc(Br)cc1C=Nc1ccc(OS(=O)(=O)c2c(C)cc(C)cc2C)cc1 254771607 PEUAEXPZEIWZIS-UHFFFAOYSA-N 488.403 5.901 30 30 JKEC CCCCCCCCCOP(OCCCCCCCCC)OCCCCCCCCC 111391587 QUTZUATVZPXUJR-UHFFFAOYSA-N 460.724 10.515 30 30 JKEC COC(=O)c1sccc1Oc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(C#N)cc1 1027519 RUCHFXTUUJEYNB-UHFFFAOYSA-N 482.461 5.018 30 30 JKEC N#Cc1cccc(C#N)c1Oc1ccc(S(=O)(=O)NCc2csc3ccc(Cl)cc23)cc1 1032341 YXLGBSNVQKPEHK-UHFFFAOYSA-N 479.970 5.569 30 30 JKEC N#Cc1ccc(-c2c(NC(=O)NS(=O)(=O)c3ccccc3Cl)oc(-c3ccco3)c2C#N)cc1 8616652 RIHOVZTWERTSEO-UHFFFAOYSA-N 492.900 5.114 30 30 JKEC CCCCCCCC[C@@H](C)COC(=O)c1ccccc1C(=O)OC[C@H](C)CCCCCCCC 103831082 KROXVIOWGRNMQS-CLJLJLNGSA-N 474.726 8.774 30 30 JKEC FC(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@]1(C(F)(F)F)OC(F)(F)C(F)(F)C1(F)F 263584524 VMZMHKMTSBQNDI-SFOWXEAESA-N 466.062 5.649 30 30 JKEC O=C1CS/C(=N\c2c(Br)cc(F)cc2Br)N1Cc1cccs1 8648041 GTOHXVXWLIUPAW-JXAWBTAJSA-N 464.179 5.175 30 30 JKEC CCCCCCCCCCCCCCCCCC[N+](C)(CCOCCO)CCOCCO 100307533 QNFGNLKWSGXDNE-UHFFFAOYSA-N 460.764 5.712 30 30 JKEC C#CC(F)(F)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](c3ccc(C4CC4)cc3)C[C@@]21C 888087009 OWPPSPZDYGHPAN-SVTWOBQPSA-N 462.580 6.463 30 30 JKEC Oc1c(Br)cc(/C=N/NC(=S)Nc2cc(Cl)ccc2Cl)cc1Br 8648753 JMXCMIVIYGIFGW-KPSZGOFPSA-N 498.027 5.545 30 30 JKEC N#Cc1c(Cl)cccc1N1CCC(C(=O)NC(=O)Nc2c(Cl)cccc2Cl)CC1 1024056 OASHMKMTODHQJF-UHFFFAOYSA-N 451.741 5.083 30 30 JKEC C=CCN(c1ccccc1C1=N/C(=C\c2ccc(C)cc2)C(=O)O1)S(=O)(=O)c1ccc(Cl)cc1 3046602 LVPMJROFACBBRP-QJOMJCCJSA-N 492.984 5.374 30 30 JKEC CCCCCCCCCCCCOCCN(CC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1 103823393 HPYDMCBDLHYDQV-QVIHXGFCSA-N 482.669 8.774 30 30 JKEC CCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1 111492616 YTSKNVPWUIOPIL-UHFFFAOYSA-N 473.616 8.624 30 30 JKEC CCCCCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCCCC 111391464 WMDDQWGAOSOSAB-UHFFFAOYSA-N 468.763 9.085 30 30 JKEC CCCCCCCCCCCCCCO[P@@](=O)(O)OP1(=O)O[C@@H](C)COC[C@H](C)O1 142035590 ONBOADBVNJQXSS-PMACEKPBSA-N 472.496 6.770 30 30 JKEC CC(=O)C1=CC[C@@H]2[C@](C)([C@H](OC(=O)C[C@H](C)O)C[C@@H]3[C@@]4(C)CCCC(C)(C)[C@@H]4CC[C@@]23C)[C@H]1C=O 140168028 AEQPDNFDABVERI-LRJYBRDFSA-N 486.693 5.678 30 30 JKEC CCCc1c(C(=O)O/N=C(/N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cnn1-c1ccccc1 12340310 IWJPJRFDTGEOJF-UHFFFAOYSA-N 484.400 5.340 30 30 JKEC CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CCC1=C(CF)C(=O)c2ccccc2C1=O 31416962 OTJGSPMUSQGSSM-CCDWMCETSA-N 470.713 9.187 30 30 JKEC O=C(C=CNc1ccc(Cl)c(Cl)c1)c1ccc(OCc2ccc(Cl)cc2Cl)cc1 2265279275 ZZIMGBAYORDXIN-UHFFFAOYSA-N 467.179 7.688 30 30 JKEC CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)C[N+](C)(C)C 111888028 GVFVUKOGNCJEDU-MHZLTWQESA-N 456.776 7.419 30 30 JKEC CCCCCCCCCCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccccc1 51943761 JWTWRSVTLZQQAI-XRKRLSELSA-N 458.731 6.782 30 30 JKEC CCCCCCCC/C=C/CCCCCCCCOC(=O)[C@H](O)CC(=O)OC[C@H](CC)CCCC 60258313 SXJPEFGFOXWMFO-HOBGMERISA-N 496.773 8.078 30 30 JKEC CCCCCCCCCCCCCC=C[C@H](O)[C@@H](CO)NC(=O)CCCCCCCCCCC 2265369579 HXFPPRPLRSPNIB-WDYNHAJCSA-N 481.806 8.003 30 30 JKEC C[C@@H](O[C@H]1OCC(=O)N[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 65734934 UISOBKKSNVFVOF-AQQIJUCISA-N 451.338 5.155 30 30 JKEC in-vitro CCCCCCCCCCCCCCCC(=O)OCCOCCCCCCCCCCCCCC 100126247 XQXCNFKOGMOWSF-UHFFFAOYSA-N 496.861 10.729 30 30 JKEC CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C 100310715 TYLLMRSWXAGLFH-UHFFFAOYSA-N 488.753 9.308 30 30 JKEC C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@](C)(O)C/C=C/C(C)C)CC[C@]32C)[C@@]1(C)CCC(=O)O 238791456 WAWAVKIBDCQVEN-FNJCTBBVSA-N 458.727 7.646 30 30 JKEC CCCCCCCCCCOC(=O)C[C@@H](C)CC(C)(C)C(=O)OCCCCCCCCCC 100050205 ULIAJZKJMGCSRB-AREMUKBSSA-N 468.763 8.797 30 30 JKEC CCCCCCCC/C=C\CCCCCCCC(=O)Nc1ccc2c(c1)c1ccccc1n2CC 111416259 HJBKRORLQKPAFB-QXMHVHEDSA-N 474.733 9.790 30 30 JKEC C=C[C@](C)(CCC=C(C)C)OC(=O)c1ccccc1/N=C/C(=C/c1ccccc1)CCCCCC 33955121 FFYKJGASIBFVHC-HRMRKBCCSA-N 471.685 9.291 30 30 JKEC CCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 49878197 XJUYJAIYKWBPLY-UHFFFAOYSA-N 496.824 10.039 30 30 JKEC endogenous,in-man CCCCCCCCCCCCCCCCCC(=O)NCC[N@@+](CC)(CCO)CCC#N 256068203 YDMDIOMQZSLKNO-PMERELPUSA-O 452.748 6.107 30 30 JKEC CCCCCCCCCCCCCCCCCC(=O)O[C@H](C)C[N+](C)(C[C@H](C)O)C[C@H](C)O 267324804 DMGHXRCHSPKFFI-GMQQYTKMSA-N 472.775 6.388 30 30 JKEC CCCCCCCCCCCCCC(=O)Oc1c[nH]c2ccc(Br)c(Cl)c12 100034021 BXGNTAYHIGXODS-UHFFFAOYSA-N 456.852 8.190 30 30 JKEC CCN1/C(=C/C=C2\CC/C(=C\C=C3/Sc4ccccc4N3CC)C2=O)Sc2ccccc21 96024171 KNCTWHWLDNORSX-CSRDZSHGSA-N 458.652 7.149 30 30 JKEC O=[N+]([O-])c1cc(C=Nc2cc(Cl)cc(Cl)c2)ccc1Sc1ccc(Br)cc1 252639083 YIGYJTBEWMVJOH-UHFFFAOYSA-N 482.186 7.566 30 30 JKEC CSC(=NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1)SC 2150297 YVJYZHMWYKWGSP-UHFFFAOYSA-N 477.580 5.390 30 30 JKEC CCCCCCCCCCCCCCCCCCO[P@](=O)(O)OCC[N+]1(C)CCCCC1 14261842 CUQJLYFFQBHUGW-UHFFFAOYSA-O 476.703 8.012 30 30 JKEC investigational O=C(Nc1ccccc1Cl)[C@@H]1CC(=O)N(Cc2ccc(F)cc2)/C(=N/c2ccccc2)S1 100414850 FEPJCKGRHFRGNL-AQTDBHCXSA-N 467.953 5.640 30 30 JKEC O=S(=O)(c1ccc(Cl)cc1)c1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1Cl 3126530 HQKVTUXWGGENSX-YSURURNPSA-N 475.180 6.589 30 30 JKEC O=C1C(=Cc2ccc(O)c(Br)c2)CCC/C1=C\c1ccc(O)c(Br)c1 2265352399 YOLKEKNTCBWPSD-OZMOGXRNSA-N 464.153 5.843 30 30 JKEC CCCCCCCCCCCC#CC[C@H](COC[C@H]1COC(C)(C)O1)OCc1ccccc1 205013159 IOJNNJRMUFUIOP-IZLXSDGUSA-N 458.683 7.054 30 30 JKEC C=C(C)C(=O)OC[C@@H]1[C@@H](COC(=O)C(=C)C)C(Cl)(Cl)C(Cl)=C(Cl)C1(Cl)Cl 31360934 BQDPDHGILAIJQO-NXEZZACHSA-N 485.018 5.508 30 30 JKEC CCCCCCCCC/C=C/C[C@@H](CC(=O)OCCCCCCCCCCCCC)C(=O)O 223703605 VTGRRJBNMVXIOH-MCKWJCLXSA-N 466.747 9.019 30 30 JKEC CN(C)C=NC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2n1Cc1ccc([N+](=O)[O-])cc1 2265279210 KUNZWPUTWVNESI-UHFFFAOYSA-N 460.921 5.648 30 30 JKEC CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@]45O[C@@H]4[C@@H](OCc4ccccc4)CC[C@]5(C)[C@H]3CC[C@@]21C 2265351447 KUNPIBJTAUCDTB-SEFMRWMVSA-N 492.788 8.824 30 30 JKEC CCCCCCCCCCOC[C@@H](O)C[N+](C)(C)C[C@@H](O)COCCCCCCCCCC 111879952 VDGJTGUFWDBXFX-HNRBIFIRSA-N 474.791 6.099 30 30 JKEC O=C(Nc1ccc(Br)c(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 95730724 VDLRZMOICXPGNH-UHFFFAOYSA-N 480.124 6.758 30 30 JKEC CCCCCCCCCCCCCCOC(=O)CCSCC(=O)OC[C@H](CC)CCCC 103823684 IAELOIIBNWOIBD-RUZDIDTESA-N 472.776 8.114 30 30 JKEC Cn1nc(-c2ccccc2)c(C=NOCc2ccc(F)cc2)c1Sc1ccc(Br)cc1 725273998 IDJHZFURQWGHAB-UHFFFAOYSA-N 496.405 6.691 30 30 JKEC C=CCCCCCC[C@@H](N)[C@@]1(C(=O)O[C@@]2(CO)CC[C@H]3C[C@H]2C3(C)C)C[C@H]2CC[C@@]1(C)C2(C)C 604934438 VXXSVASKKUHHSA-LKSMHAKFSA-N 473.742 6.403 30 30 JKEC CN(C)C=C(C=NOCc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)c(Cl)c1 2265276375 FXJMTWDBKRIUPT-UHFFFAOYSA-N 461.176 5.887 30 30 JKEC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O/N=C(\N)Cc1ccc(C(C)(C)C)cc1 8648852 LAHKFRZLZXRDSD-UHFFFAOYSA-N 460.361 5.926 30 30 JKEC COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 38361972 HQWIBPMOZRBBCQ-XOKHPUJZSA-N 482.617 5.770 30 30 JKEC biogenic CCCCCCCCCCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc(Cl)cc1 100135794 UPQFNIKCYBLXFD-XRKRLSELSA-N 493.176 7.435 30 30 JKEC CCCCCCC[C@H](C)c1cc([C@@H](C)CCCCCCC)c(O)c([C@@H](C)CCCCCCC)c1 100295599 UQGUWEYJHWNXTQ-AWCRTANDSA-N 472.842 11.784 30 30 JKEC O=C1ON=C(c2ccccc2)/C1=C1\SC(C(=O)c2ccc3ccccc3c2)=NN1c1ccccc1 8636964 KQTPZKOSYMSRQG-SLEBQGDGSA-N 475.529 5.762 30 30 JKEC Cc1ccc(C=Cc2cc(C=Cc3ccc(C)cc3)c(C#N)c(SCc3cccc(Cl)c3)n2)cc1 2265276275 KSNRUFPVUWCLII-UHFFFAOYSA-N 493.075 8.857 30 30 JKEC ON=C(c1ccc(Br)cc1)c1cc2cc(Br)cc(Br)c2o1 725273996 BSAWUWFAPRCRJG-UHFFFAOYSA-N 473.946 5.947 30 30 JKEC N/C(=N/OC(=O)Nc1csnc1-c1c(Cl)cccc1Cl)c1c(Cl)cccc1Cl 12368115 KMZGWRUDQXEAQD-UHFFFAOYSA-N 476.172 6.293 30 30 JKEC O=C(C=Cc1cccc(Cl)c1)c1ccc(OS(=O)(=O)c2ccc(Br)cc2)cc1 2265279587 BUYYHYSLXFAEDO-UHFFFAOYSA-N 477.763 5.766 30 30 JKEC CCCCCCCCCCCCCCC/C=C/C[C@H](CC1=NCCO1)C1=NC(CO)(CO)CO1 141747803 WYMVOMHXOFZNKO-YFDWJFFGSA-N 478.718 6.001 30 30 JKEC CN(C)c1ccc(/C=N/NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(Cl)c1 8629729 XRAAISLOAZNTGF-JQAMDZJQSA-N 468.854 5.764 30 30 JKEC O=[N+]([O-])c1cc(C=Nc2ccc(F)c(Cl)c2)ccc1Sc1ccc(Br)cc1 252623106 OKIPJGIUXWBAHJ-UHFFFAOYSA-N 465.731 7.052 30 30 JKEC N#Cc1ncc(C(F)(F)F)cc1Sc1nccc(C=Cc2ccc(Cl)cc2Cl)n1 2265279133 LMHXBKKVYCDWSL-UHFFFAOYSA-N 453.276 6.390 30 30 JKEC CCCCCCCc1ccc(NC(=O)N(Cc2ccc(Cl)cc2)Cc2cccnc2)cc1 95722960 XFNFDDWFRHHAQA-UHFFFAOYSA-N 450.026 7.482 30 30 JKEC CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](COC(=O)C(C)(C)C)NC(=O)OC(C)(C)C 72399490 FNDFSKJECZVDNY-MBWHONKMSA-N 483.734 7.087 30 30 JKEC in-vitro CCCCCCCCCCCCCCOC(=O)CCSCC(=O)OC[C@@H](CC)CCCC 103823681 IAELOIIBNWOIBD-VWLOTQADSA-N 472.776 8.114 30 30 JKEC FC(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@]1(C(F)(F)F)OC(F)(F)C(F)(F)C1(F)F 263584523 VMZMHKMTSBQNDI-PVQJCKRUSA-N 466.062 5.649 30 30 JKEC CCCCCCCC[C@@H]([C@@H](O)CCCCCCCC(=O)N(CCCC)CCCC)S(=O)(=O)O 111409366 SVNCGUOHHSGPSE-DQEYMECFSA-N 491.779 6.514 30 30 JKEC CCOC(=O)c1cc(C)nc(Sc2ccccc2NC(=O)Nc2ccc(Cl)cc2)c1C#N 3046184 GAUNJUVNWFXZCZ-UHFFFAOYSA-N 466.950 5.887 30 30 JKEC C/C(=N\Nc1c(Cl)cccc1Cl)c1sc(CCn2cccc(C(F)(F)F)c2=O)nc1C 12369900 ZIWGZZCAECCCGS-KKMKTNMSSA-N 489.350 6.018 30 30 JKEC C[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccco4)n3-c3ccccc3)c2C#N)C1 8636909 XCHWCSBFHRJXEI-OAHLLOKOSA-N 475.599 5.316 30 30 JKEC CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC 100049600 MWSXIWIELAIOBE-UHFFFAOYSA-N 452.808 10.712 30 30 JKEC CCN(Cc1ccccc1)c1ccc(/N=N/c2c(C#N)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC(C)=O)c1 111487802 HLEPAQNRQXSUEC-BYYHNAKLSA-N 487.476 5.775 30 30 JKEC CCCCCCCCCC(=O)CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 8214689 LTGBMQYUNNUCHA-DQUDHZTESA-N 484.721 7.530 30 30 JKEC biogenic,in-man Cc1onc(-c2c(Cl)cccc2Cl)c1CO/N=C(\C#N)c1c(Cl)cccc1Cl 3046093 CEYYHTCEQRVERQ-PCLIKHOPSA-N 455.128 6.708 30 30 JKEC CCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCC 62238192 ODRZDGZUYNRFMX-UHFFFAOYSA-N 478.890 12.298 30 30 JKEC biogenic CCCCCCCCCCC[C@@H](C[C@H]1OC(=O)[C@@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O 77312072 AHLBNYSZXLDEJQ-YYGZZXRFSA-N 495.745 6.882 30 30 JKEC in-vitro CCCCCCCC/C=C/CCCCCCCCOC(=O)[C@H](O)CC(=O)OC[C@@H](CC)CCCC 60258305 SXJPEFGFOXWMFO-OGHALQQJSA-N 496.773 8.078 30 30 JKEC C=C(C)C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCC 103824093 VLASYNJZKUULNK-UHFFFAOYSA-N 450.792 10.488 30 30 JKEC O=C(C[C@@H]1S/C(=N/c2ccccc2Cl)NC1=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 12368512 RCOCCROFWXXLEG-AWEZNQCLSA-N 495.832 5.626 30 30 JKEC O=C(CC=NOCCOc1cccc(C(F)(F)F)c1)c1cnc(-c2ccc(Cl)cc2)s1 254306772 BLENRGWZGJGFIN-UHFFFAOYSA-N 468.884 6.137 30 30 JKEC COc1cc(C(F)(F)F)nc2ccc(C#CCOC(=O)Nc3ccc(OC(F)(F)F)cc3)cc12 8648866 GYWUBEZACZXDNB-UHFFFAOYSA-N 484.352 5.761 30 30 JKEC CCCCn1c(O)c(/N=N/c2ccc(C(=O)c3ccccc3Cl)cc2[N+](=O)[O-])c(C)c(C#N)c1=O 263583990 HFPXWJBBCFNLEG-BYYHNAKLSA-N 493.907 5.742 30 30 JKEC CCCCCC1C/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)C1 8648244 VKEFENXDZKSFSR-NNFYUIBOSA-N 480.492 8.751 30 30 JKEC CC(C)(C)C(=O)O/N=C(/N)c1ccc(Oc2ccc(C3SCCS3)cc2)c([N+](=O)[O-])c1 12369604 GGWIMCTXVIIUMT-UHFFFAOYSA-N 461.565 5.075 30 30 JKEC CON=C(C)c1ccc(-n2c(-c3ccc(C(C)(C)C)cc3)cc3c2CC(C)(C)CC3=NOC)cc1 725274320 WMDGRIMVZZUVHT-UHFFFAOYSA-N 471.645 7.135 30 30 JKEC O=C(C=CNN=c1ccc(Cc2ccc(Cl)cc2Cl)n[nH]1)C=Cc1ccc(Cl)cc1 2265276433 SNUJRTCISGASSC-UHFFFAOYSA-N 459.764 5.162 30 30 JKEC CCNc1ccc2c(c1)Oc1cc(N(CC)CC)ccc1[C@]2(C#N)c1ccccc1C(=O)OCC 96347850 IBXOXHJVLGIJDV-GDLZYMKVSA-N 469.585 6.105 30 30 JKEC CCCC[C@@H](C)Nc1cc(NC(C)=O)c(/N=N/c2c(C#N)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC 111408673 NBZOZPOZCNYOOL-MOMVRTCWSA-N 483.485 5.748 30 30 JKEC CC(C)=CCc1c(C)cc(O)c2c(O)c3c(cc12)C(CC=C(C)C)(CC=C(C)C)C(O)=CC3=O 100658931 STXNXYCDWWHABB-UHFFFAOYSA-N 460.614 7.657 30 30 JKEC CCCCCCCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)O 111489515 UTPTVVAYSIVPFA-UHFFFAOYSA-N 462.781 9.188 30 30 JKEC CCCCCCCCCCCCCCCCC/C=C(\CC(=O)N(CC(C)C)CC(C)C)C(=O)O 111901214 VLLQQBHSUBVQDI-XAYXJRQQSA-N 479.790 8.790 30 30 JKEC CCOC(=O)[C@@]1(CCC#N)C(=O)C=C(c2ccc(OC)cc2)C[C@H]1c1ccc2ccccc2c1 2144377 UPHSTHZWRBJEOQ-LITSAYRRSA-N 453.538 5.842 30 30 JKEC COc1cc(/C=N/c2cccc(C(F)(F)F)c2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1 1046746 QVMISQAPTPLYHG-IPPBACCNSA-N 489.446 5.710 30 30 JKEC N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3)cc2)cc1 1033510 AZFRJZFBJXGHHK-UHFFFAOYSA-N 467.978 5.795 30 30 JKEC CN1N[C@H](c2ccc(Cl)cc2)/C(=N\OC(=O)c2ccc(C(C)(C)C)s2)SC1=S 12367418 CMZBTTMTILBGTN-JZRFMTABSA-N 454.042 5.379 30 30 JKEC O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1 3078758 NOGYQWADZFMXSM-UHFFFAOYSA-N 483.290 6.061 30 30 JKEC FC(F)(F)c1cccc(CO/N=C/c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)c1 95742722 VOPHDOGQXMGBRA-VNTWQREPSA-N 481.314 7.554 30 30 JKEC N#Cc1c(C=Cc2ccc(Cl)c(Cl)c2)nc2c(c1-c1ccc3c(c1)OCO3)C(=O)c1ccccc1-2 2265279469 MCNZYEUXCSQLJJ-UHFFFAOYSA-N 497.337 7.038 30 30 JKEC COc1ccc(Oc2cccc3c2C(=O)C(=Cc2ccc(Cl)cc2)[C@@H]3c2ccccc2)cc1 2265276192 NKNVKKVGVKNOII-HHHXNRCGSA-N 452.937 7.553 30 30 JKEC C=C1S/C(=N\c2ccccc2Cl)N(C(=O)c2c(-c3ccccc3Cl)noc2C)C1(C)C 3467578 WBOILIMSZJDVJD-ROMGYVFFSA-N 472.397 7.126 30 30 JKEC CCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O/N=C/c1c(Cl)cccc1Cl 8648840 NXGFXZKOZDDBEJ-PGGKNCGUSA-N 458.128 6.709 30 30 JKEC CSc1sc(NC(=O)Nc2ccccc2C(F)(F)F)c(-c2ccc(Cl)cc2)c1C#N 2157415 ZJZHGZXYWZJNQK-UHFFFAOYSA-N 467.925 7.325 30 30 JKEC CCCCCCCCCCCCCC(=O)OC[C@@H](C)OC(=O)CCCCCCCCCCCCC 111876133 NRRPJRVSNIJDAP-GDLZYMKVSA-N 496.817 9.864 30 30 JKEC CCCCCCCCCCCCCCCCCC[C@H]1CC(=O)N(CCC[N+](C)(C)C)C1=O 111900772 MPOPEQJRIXSVCO-SANMLTNESA-N 451.760 7.109 30 30 JKEC COC(=O)c1sc(SC)c2c1CC(C)(C)C/C2=N\OC(=O)Nc1ccc(Cl)cc1 8637220 OSQFKFUPGDFKHN-OEAKJJBVSA-N 452.985 5.835 30 30 JKEC Cc1c(C#N)c(Sc2ccccc2NC(=O)Nc2cc(Cl)cc(Cl)c2)nc2ccccc12 12370042 SPDXINSTUZSZGL-UHFFFAOYSA-N 479.392 7.517 30 30 JKEC CCCCCCCCCCCCCCCCCCCCCCCC(=O)OS(=O)(=O)CCN 238790856 GLXKZOPTGNEHKO-UHFFFAOYSA-N 475.780 7.420 30 30 JKEC CCCCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCCCC 111868333 CSWBDZQGMLFXJL-UHFFFAOYSA-N 468.763 9.085 30 30 JKEC C#Cc1ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c1 100311231 KLUBFTVPZWIENO-UHFFFAOYSA-N 470.782 10.267 30 30 JKEC CCCCCCCCCCCc1nnc(SCc2ccccc2)n1-c1ccccc1C(F)(F)F 95703767 DJRFNFWLXLVXGS-UHFFFAOYSA-N 489.651 8.652 30 30 JKEC CCCCCCCCCCOc1cc2c(OC(C)=O)c(C(=O)OC)cnc2cc1OC(C)C 100312234 ISDDWBWOYLMQJB-UHFFFAOYSA-N 459.583 6.253 30 30 JKEC COc1ccc(N2CCN(CC(=NOC(=O)c3cccc(C(F)(F)F)c3)c3ccccc3)CC2)cc1 254877954 PHMACSOTHOSEQO-UHFFFAOYSA-N 497.517 5.097 30 30 JKEC CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)cc(Sc2nc(C)c(C)c(C)c2C#N)c1=O 1047980 VIGSRRGFCAJIDW-UHFFFAOYSA-N 489.384 5.059 30 30 JKEC CCCCCCCCCc1ccc(O)c(CCCCCCCCC)c1CCCCCCCCC 100125806 RBPAPQWTNWGCGO-UHFFFAOYSA-N 472.842 11.272 30 30 JKEC C=C(C)[C@@H]1CC[C@]2(C(=O)O)C[C@H](C(C)=O)[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 263589558 NBMJCMMFPZWBMR-NVWOSNCYSA-N 498.748 6.905 30 30 JKEC O=C(C=Cc1ccc(Cl)cc1Cl)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 2265279093 ZMUXFUUPQAJLRB-UHFFFAOYSA-N 472.677 7.749 30 30 JKEC C/C(=N\OCc1cccc(C(=O)Sc2ccc(C(F)(F)F)cc2)c1)c1ccc(Cl)c(Cl)c1 8648461 GHKTVZOCFHAZKP-IPPBACCNSA-N 498.353 7.886 30 30 JKEC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)O/N=C/c1c(C)c(C)c(C)c(C)c1C 3170042 KILSILVCHHUBBD-NSKAYECMSA-N 460.361 7.082 30 30 JKEC CCCCCCCCCCCCCCCCCCCCC(Br)(Br)C(=O)O 100090943 RCRUGWQMBACGHV-UHFFFAOYSA-N 498.384 8.989 30 30 JKEC CCCCCCCCCCCCC(=O)Oc1ccc(-c2ccc(C(=O)CC)cc2)cc1N=N 223666685 IZEWCFVKFFRPCS-UHFFFAOYSA-N 450.623 8.825 30 30 JKEC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O/N=C(\C#N)c1c(Cl)cccc1Cl 3119846 IJEVJAXVCLDRFO-AFUMVMLFSA-N 469.111 6.348 30 30 JKEC CON=CC(C(=O)Nc1ccc(Cl)cc1Cl)=C(Nc1ccc(Cl)cc1Cl)OC(C)=O 2265279138 MEFWFZYGZAFPCU-UHFFFAOYSA-N 491.158 5.758 30 30 JKEC C=C[C@@](C)(CCC=C(C)C)OC(=O)c1ccccc1/N=C/C(=C/c1ccccc1)CCCCCC 33955122 FFYKJGASIBFVHC-GUYTZSAHSA-N 471.685 9.291 30 30 JKEC COc1ccc(C=Cc2nc3c(c(-c4ccc5c(c4)OCO5)c2C#N)C(=O)c2ccccc2-3)cc1 2265279480 PMAKVRKUIWWTJK-UHFFFAOYSA-N 458.473 5.739 30 30 JKEC CCCCn1c(N=Cc2cccc(C(F)(F)F)c2)c(C#N)c(-c2ccccc2)c1-c1ccccc1 254382666 SWSPVTZKNWJBRG-UHFFFAOYSA-N 471.526 8.263 30 30 JKEC C=CCNC(=O)CSc1nccc(-c2sc3sc(Br)c(C)c3c2C)n1 2152686 LVJPICIJFKDOMR-UHFFFAOYSA-N 454.440 5.193 30 30 JKEC COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(Cl)c(Cl)c2)C(C)C)cc1OC 31474612 XQDBPRYSHPUSTJ-RUZDIDTESA-N 463.449 6.383 30 30 JKEC COc1ccc(C(=O)NC(Nc2ccc(C(F)(F)F)cc2)(C(F)(F)F)C(F)(F)F)cc1 95725688 FNGOOHMJKKQDBD-UHFFFAOYSA-N 460.296 5.377 30 30 JKEC CCCCCCCCCCCCCCCC/C=C/[N@@+](Cc1ccccc1)(C[C@H](C)O)C[C@@H](C)O 585669837 QDRZPEGBLXQMPF-XYCPCMFQSA-N 474.794 8.150 30 30 JKEC COC(=O)c1ccccc1Sc1c(C=NOCc2ccc(C)cc2)c(-c2ccccc2)nn1C 725274108 LTHDTEWOGGIETF-UHFFFAOYSA-N 471.582 5.884 30 30 JKEC CN1/C(=C/C=C2\CCC/C(=C\C=C3\N(C)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21 39440202 RKPLVFDXQQDKDB-MLAWACMOSA-N 464.653 7.215 30 30 JKEC CCCCCCCCCCCCCCCCCCOC(=O)CSCc1cc(C)c(O)c(C)c1 111395113 IXVLEAZXSJJKFR-UHFFFAOYSA-N 478.783 9.047 30 30 JKEC CC1(C)CC(=O)c2c(SCCOC(=O)Nc3ccc(OC(F)(F)F)cc3)sc(C#N)c2C1 8648397 NGURXHRLMYEBCC-UHFFFAOYSA-N 484.521 6.014 30 30 JKEC CCCCCCCCCCCCCCC[C@](CCCS(=O)(=O)O)(CC(=O)N(C)C)NCCC 223455267 ZPFONBYFBJBRPQ-SANMLTNESA-N 490.795 6.352 30 30 JKEC Cc1ccc(C=Cc2cc(C=Cc3ccc(C)cc3)c(C#N)c(SCc3cccc(C)c3)n2)cc1 2265276315 RJGQFGYHMPKXEW-UHFFFAOYSA-N 472.657 8.512 30 30 JKEC CCCCCCCCCCCCCC=C[C@H](O)[C@@H](CO)NC(=O)CCCCCCCCC 2265339962 FDWVAQFAMZLCAX-SXOMAYOGSA-N 453.752 7.222 30 30 JKEC C=C(C)C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC 103824090 DOSZZJGMUXDZAK-UHFFFAOYSA-N 478.846 11.268 30 30 JKEC CS/C(=N/C(=O)c1c(Cl)cccc1Cl)NCCSCc1c(Cl)cccc1Cl 8618034 ZIVQJVLROMMGJN-UHFFFAOYSA-N 482.285 6.682 30 30 JKEC CC(C)c1cc(Br)c(NC(=O)Nc2ccc(CC#N)cc2)c(Br)c1 1032659 UHQPREKDXMEDFY-UHFFFAOYSA-N 451.162 6.045 30 30 JKEC CCCCNC(=O)OCCN(CCC#N)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2C#N)cc1 111394991 IYJLCWHPPXDSPO-BYYHNAKLSA-N 463.498 5.128 30 30 JKEC O=C(Oc1ccccc1/C=N/N=C1\SCC(=O)N1c1cccc(F)c1)c1ccc(Cl)cc1 3180409 HZJDGRPNDKPEQP-CIGDLRQGSA-N 467.909 5.168 30 30 JKEC CCCCCCCCCCCCCCCCCc1nc2cccc(S(=O)(=O)O)c2n1C 100307701 XFLRDSHXDQDWQH-UHFFFAOYSA-N 450.689 7.234 30 30 JKEC CCCCCCCCCCCCc1ccccc1Oc1cccc(S(=O)(=O)O)c1S(=O)(=O)O 111873710 JYFRLOKRXMUEOS-UHFFFAOYSA-N 498.663 6.436 30 30 JKEC CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C 111912237 YEENWFLPSQDAJU-UHFFFAOYSA-N 460.699 8.528 30 30 JKEC CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC1=C(CF)C(=O)c2ccccc2C1=O 263589658 OTJGSPMUSQGSSM-SDHOMARFSA-N 470.713 9.187 30 30 JKEC N#Cc1cc(Br)c(OC(=O)COc2ccc(Cl)cc2Cl)c(Br)c1 1047243 MMTHDZOMYOLCQU-UHFFFAOYSA-N 479.939 5.374 30 30 JKEC O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)Nc1ccc(F)cc1F 3078799 LHWHUDZZGWCCLX-UHFFFAOYSA-N 450.289 5.832 30 30 JKEC Oc1c(I)cc(I)cc1/C=N/c1ccccc1Cl 8648164 LFYKHGJMABLSTI-REZTVBANSA-N 483.474 5.005 30 30 JKEC CCCCCCCC/C=C\CCCCCCCCNc1ccc(OC)cc1S(=O)(=O)O 111408575 CLYCOKSLBZVDGR-KHPPLWFESA-N 453.689 7.391 30 30 JKEC CC(C)(C)c1ccc(/C(N)=N/OC(=O)c2csc(Cc3c(Cl)cccc3Cl)n2)cc1 12369681 PQBMVKWYSFMKSB-UHFFFAOYSA-N 462.402 5.816 30 30 JKEC CCCCCCCCCCCCCCC/C=C/C[C@H](CC(=O)OCCOc1ccccc1)C(=O)O 111849689 ZGESUOVNOUSXPE-DRTHVRHMSA-N 488.709 8.127 30 30 JKEC C=CCn1c(SCc2nnc(SCC(=O)c3ccc(Cl)cc3)o2)nnc1-c1ccccc1 1033662 DRKJMTYZMUEABY-UHFFFAOYSA-N 484.006 5.435 30 30 JKEC Cc1ccc(/C(=C/C(=C2/Cc3ccccc3C2=O)c2ccccc2)CC(=O)c2ccccc2)cc1 8648638 RYXJUPLNPOCPPK-PQJAQNQUSA-N 454.569 7.544 30 30 JKEC O=C(Nc1cc(C(F)(F)F)ccc1F)c1ccccc1C(=O)Nc1cc(C(F)(F)F)ccc1F 95739701 MGKZMTYJHGIQAG-UHFFFAOYSA-N 488.334 6.507 30 30 JKEC CCCCCCCC[C@H]([C@@H](O)CCCCCCCC(=O)N(CCCC)CCCC)S(=O)(=O)O 111409369 SVNCGUOHHSGPSE-LOSJGSFVSA-N 491.779 6.514 30 30 JKEC Cc1cc(C)c2c(n1)sc1c(=O)n(/N=C/c3cn(-c4ccccc4)nc3-c3ccccc3)cnc12 8636822 DAQVAVWCRSMFBR-IPPBACCNSA-N 476.565 5.358 30 30 JKEC Fc1c(F)c(F)c(CN(CCc2ccccc2)Cc2c(F)c(F)c(F)c(F)c2F)c(F)c1F 137018807 RJCFAHIHDXKYHT-UHFFFAOYSA-N 481.333 6.323 30 30 JKEC O=C(/N=C/NOCc1ccc(Cl)cc1Cl)N1OC[C@H]2COc3ccc4ccccc4c3[C@@H]21 98023274 KYADENCPQLSVEX-OPAMFIHVSA-N 472.328 5.313 30 30 JKEC N#Cc1c(C=Cc2ccccc2Cl)nc2c(c1-c1ccc3c(c1)OCO3)C(=O)c1ccccc1-2 2265279406 ULLRPJGSKBQTJY-UHFFFAOYSA-N 462.892 6.384 30 30 JKEC CCCCCCCc1ccc(OC(=O)c2ccc(-c3ccc(CCCCC)cc3)cc2)c(C#N)c1 100297133 XCAOWKAPACBAIJ-UHFFFAOYSA-N 467.653 8.690 30 30 JKEC C=C(C[C@](C)(C[C@@](C)(C[C@H](C)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 111412258 OHRNENNJMYUUOA-PFWPXWJXSA-N 458.689 9.590 30 30 JKEC CCCCCCCCCCOC[C@@H](O)C[N+](C)(C)C[C@H](O)COCCCCCCCCCC 111879955 VDGJTGUFWDBXFX-NSOVKSMOSA-N 474.791 6.099 30 30 JKEC CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC 100071967 WSVPEEMLBFYJQU-UHFFFAOYSA-N 460.699 8.672 30 30 JKEC CCCCCCCCNc1ccc2c(c1)[C@]1(OC(=O)c3ccccc31)c1ccc(N(CC)CC)cc1O2 100050855 NMDQDUHQWBIVNL-JGCGQSQUSA-N 498.667 7.873 30 30 JKEC CCCCCCCCCCCCCCCCCCCCOC(=O)[C@H](CC(=O)O)S(=O)(=O)O 100051780 RXEKXLYPSBFNTH-QFIPXVFZSA-N 478.692 6.302 30 30 JKEC O=C(/N=C/NOCc1cccc(C(F)(F)F)c1)N1OC[C@H]2COc3ccc4ccccc4c3[C@H]21 43985847 OCQPDVAVDUSOGL-VGSWGCGISA-N 471.435 5.025 30 30 JKEC CCCCCCCCCCOC(=O)C[C@H](C(=O)OCCCCCCCCCC)S(=O)(=O)O 100050024 HWJHLQSSWFHRQU-JOCHJYFZSA-N 478.692 6.001 30 30 JKEC CCCCCCCCCCCCCCCCO[C@H](C)COCCOCCOCCOC(C)=O 199874655 DTWLQQWJHSNQKD-AREMUKBSSA-N 474.723 6.486 30 30 JKEC CCCCCCCCCCCCCCCC(=O)OC[C@@H](CCCCCC)CCCCCCCC 111887969 JVXJFNLEXLGQIO-HKBQPEDESA-N 480.862 11.348 30 30 JKEC COc1ccc(C(=O)/C=C(/CC(=O)c2ccc(I)cc2)c2ccccc2)cc1 8626819 KMOGCLXOHNMLBX-SILNSSARSA-N 482.317 5.839 30 30 JKEC CC(C)=CCC1=C([C@H]2CC(C)(C)OC3=C2C(=O)c2ccccc2C3=O)C(=O)c2ccccc2C1=O 85921150 HOGXOGYCNBKLNH-JOCHJYFZSA-N 466.533 5.867 30 30 JKEC CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CC)(CO)CO 111904809 YCUULKHNJZXLCO-UHFFFAOYSA-N 456.752 7.733 30 30 JKEC O=C(ON=C1CCCC[C@@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cccc(C(F)(F)F)c1 254312028 PQLAQZXQHUXZEI-OAHLLOKOSA-N 451.357 5.392 30 30 JKEC Oc1c(Br)cc(Br)cc1/C=N/c1ccc(Oc2ccc(Cl)cc2)cc1 3180526 MBMOFMMEYPYJAF-FOKLQQMPSA-N 481.571 7.114 30 30 JKEC CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@H]5CC[C@]43C)[C@H]2C1 59066110 QMHCWDVPABYZMC-SGABMGGSSA-N 470.694 6.413 30 30 JKEC in-vitro CCCCCCCCCCCCCCO[P@@](=O)(O)O[P@]1(=O)O[C@@H](C)COC[C@@H](C)O1 267327735 ONBOADBVNJQXSS-HOKTWTJBSA-N 472.496 6.770 30 30 JKEC O=C(O/N=C/c1c(Cl)cccc1Cl)c1csc(Cc2c(Cl)cccc2Cl)n1 8636882 BHZAFHRVVDIGAS-LIMNOBDPSA-N 460.169 6.538 30 30 JKEC CC(C)(C)OC(=O)N[C@@H](CC/C(CCl)=N/OCc1ccccc1)C(=O)OCc1ccccc1 144206884 PNNFUEJDTYIUJA-KDXVKTFFSA-N 474.985 5.215 30 30 JKEC in-vitro CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(OC[C@@H](C)CC)cc3)cc2)cc1 196400302 IXGWHDVMJXPFPL-VWLOTQADSA-N 488.668 8.737 30 30 JKEC C=C(C)[C@@H]1CC[C@]2(C(=O)O)C[C@@H](C(C)=O)[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 263589559 NBMJCMMFPZWBMR-ZFYDHFHPSA-N 498.748 6.905 30 30 JKEC COc1ccc(C(=NOCCOc2cccc(C(F)(F)F)c2)[C@@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1 2265278978 NWLBRXXIAZHDNK-XZOQPEGZSA-N 499.485 6.046 30 30 JKEC COc1cc2c(cc1OCc1ccccc1)C(=O)/C(=C\C1CCN(Cc3ccccc3)CC1)C2 22050351 WFVLOAOZVBVDEA-QQXSKIMKSA-N 453.582 5.852 30 30 JKEC O=C(ON=C[C@@H](C=Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 2265279148 PTGZQSMNJOQYJN-JOCHJYFZSA-N 474.365 5.692 30 30 JKEC CCCCCCCCCCCC#CC[C@H](COC[C@@H]1COC(C)(C)O1)OCc1ccccc1 205013128 IOJNNJRMUFUIOP-VSGBNLITSA-N 458.683 7.054 30 30 JKEC CSc1sc(C#N)c(C)c1-c1ccn(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 2151611 VLSSMUIDSWDWRE-UHFFFAOYSA-N 475.439 6.240 30 30 JKEC CCCCCCCCCCCCCC(=O)OC[C@H](C)OC(=O)CCCCCCCCCCCCC 111876136 NRRPJRVSNIJDAP-LJAQVGFWSA-N 496.817 9.864 30 30 JKEC CCCCCCCCCCCCCCCCCC(=O)O[C@H](C)C[N+](C)(C[C@@H](C)O)C[C@@H](C)O 141679510 DMGHXRCHSPKFFI-ZONZVBGPSA-N 472.775 6.388 30 30 JKEC CCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](C)CC)cc2)cc1 100311343 KOWGBOBLPFEEBC-RUZDIDTESA-N 452.679 8.794 30 30 JKEC CC1(C)OB(c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(Cl)c2)OC1(C)C 202416667 BSVCDBALZLYIEP-UHFFFAOYSA-N 458.648 5.441 30 30 JKEC O=C1C(=Cc2cc(F)ccc2F)[C@@H](c2ccccc2)c2cccc(Oc3ccc(Cl)cc3)c21 2265276235 ZRHLHBLBSWIZHT-SANMLTNESA-N 458.891 7.822 30 30 JKEC O=C(Nc1ccccc1)C(C=NOCc1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1 2265279294 JJBAWKYOHKMVQA-UHFFFAOYSA-N 456.329 5.389 30 30 JKEC COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1ccc(N(C)C)cc1Cl 1031224 CSZAGIQGWIAYSS-GYCJOSAFSA-N 468.956 5.080 30 30 JKEC CCc1cccc(CC)c1NC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)CCCC2 12369949 XTBMTJKHTLPEOK-UHFFFAOYSA-N 461.656 6.416 30 30 JKEC CCCCCCCCCCCCCC=C[C@@H](O)[C@@H](CO)NC(=O)CCCCCCCCC 2265339959 FDWVAQFAMZLCAX-KAYWLYCHSA-N 453.752 7.222 30 30 JKEC Cc1nn(-c2ccccc2)c2nc(OCC(=O)c3ccccc3)c(C#N)c(-c3ccc([N+](=O)[O-])cc3)c12 1034580 WCPXIHAQHIMBDF-UHFFFAOYSA-N 489.491 5.438 30 30 JKEC COc1ccc(Oc2cccc3c2C(=O)C(=CC=Cc2ccc(N(C)C)cc2)[C@H]3c2ccccc2)cc1 2265276210 UWGWFQPCJYQVHS-HKBQPEDESA-N 487.599 7.522 30 30 JKEC CCCCCCCCCCCCCCCCCC(=O)NCCN(CCC#N)CCNCCC#N 103840638 AJXLSPSYZHGABA-UHFFFAOYSA-N 475.766 6.083 30 30 JKEC CC1(C)CC(=O)C2=C(C1)C[C@@]1(C)CC(C)(C)C[C@@]2(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1 103750264 YEJMKTZZDMGAQJ-LOSJGSFVSA-N 470.522 5.704 30 30 JKEC COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1ccc2c(c1)CCC(C)(C)O2 1032757 DRGHEIZUDODIBZ-IBVKSMDESA-N 475.560 5.464 30 30 JKEC CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(C)=O)OC(C)=O 111399941 YNDIWSFVSPIYNK-MUUNZHRXSA-N 498.745 7.846 30 30 JKEC CCCCCCCCCCCCc1ccc(Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1 100304042 CXBWUYBJZCGEOL-UHFFFAOYSA-N 467.653 8.669 30 30 JKEC CCCCCCCCCCOC[C@H](O)C[N+](C)(C)C[C@@H](O)COCCCCCCCCCC 111879959 VDGJTGUFWDBXFX-VSGBNLITSA-N 474.791 6.099 30 30 JKEC N/C(=N\OC(=O)c1ccccc1F)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 8626674 IMPOTCTVOFDCAC-UHFFFAOYSA-N 463.343 5.022 30 30 JKEC CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@H]3COC(=O)C3)[C@]12C 71318731 LXNMRBHGHQWYSQ-PLNCUQKMSA-N 454.607 5.041 30 30 JKEC in-vitro C=C[C@@H]1C[N@@+]2(Cc3c4ccccc4cc4ccccc34)CC[C@H]1C[C@@H]2Cc1cccc2ccccc12 256437228 JNGYZNIKXLUCOS-XTRHZGLTSA-N 468.664 8.300 30 30 JKEC FC(F)(F)c1cc(C(F)(F)F)c2ccc(NN=Cc3ccc(Cl)cc3Cl)nc2n1 254623087 QTCHJVIDFUENOZ-UHFFFAOYSA-N 453.173 6.420 30 30 JKEC O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 2160952 DFEWRZUGNXDEAE-UHFFFAOYSA-N 492.319 6.382 30 30 JKEC N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1Sc1ccccc1NC(=O)Nc1ccccc1 12369988 YIQZPEZYMIQDCV-UHFFFAOYSA-N 496.539 7.496 30 30 JKEC CCCCCCCCCCCCCCCCCCOC(=O)c1ccc(C(=O)O)c(C(=O)O)c1 197200440 CTWSTUOTGNUYKZ-UHFFFAOYSA-N 462.627 7.501 30 30 JKEC COc1ccc(C=C2C(=O)c3c(Oc4ccc(Cl)cc4)cccc3[C@@H]2c2ccccc2)cc1OC 2265276156 CBYUBUNHRLJWMA-NDEPHWFRSA-N 482.963 7.561 30 30 JKEC CC1(C)CC(=O)C2=C(C1)Nc1nc(=S)[nH]c(O)c1[C@@H]2c1ccc(OCc2ccccc2)cc1 1035434 XCYZGWPVTICFCU-HXUWFJFHSA-N 459.571 5.624 30 30 JKEC Cc1ccc(S(=O)(=O)Oc2c(Cl)cc(Cl)cc2/C=N\c2cccc(C(F)(F)F)c2)cc1 20224112 MGMGKRZRTYDGAN-PPDIBHTLSA-N 488.314 6.839 30 30 JKEC C=CCn1c(Sc2c3c(c(C#N)c4nc5ccccc5n24)CCCC3)nnc1-c1ccccc1 8636804 ZXKOUGMEKMLGFI-UHFFFAOYSA-N 462.582 5.834 30 30 JKEC CCCCCCCCCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1/C2=N\O 8385928 KNFINYGTLWGAMD-WJTDDFOZSA-N 469.494 6.008 30 30 JKEC COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1ccc2c(c1)CCC(C)(C)O2 1032759 DRGHEIZUDODIBZ-FNZWTVRRSA-N 475.560 5.464 30 30 JKEC CCCCCCCCCCCCN1CSC(=S)N(CCCCCCCCCCCC)C1 95719292 KPXUCPWNBQZYCQ-UHFFFAOYSA-N 470.877 9.379 30 30 JKEC CCCCCCCCCCCCCCCCCCP(C1CCCCC1)C1CCCCC1 111894844 QOCLTRNYWOOIBE-UHFFFAOYSA-N 450.776 11.395 30 30 JKEC COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccccc2)cc1OC 1032522 WFKWSYOJPUCATF-RUZDIDTESA-N 461.558 5.051 30 30 JKEC N/C(=N/OC(=O)c1cc(-c2ccccc2)c(C(F)(F)F)s1)c1ccc(Cl)cc1Cl 12369006 ZPMJWKNTQGIXKH-UHFFFAOYSA-N 459.276 6.218 30 30 JKEC Cc1c(C#N)sc(C(=O)NC(=O)OCC#Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C 8616696 BVKKCVVYANYUSH-UHFFFAOYSA-N 474.382 5.192 30 30 JKEC C[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4cccs4)n3-c3ccccc3)c2C#N)C1 8636913 NPZBODXOXJJBPL-OAHLLOKOSA-N 491.667 5.785 30 30 JKEC N#Cc1c(SCC(=O)c2ccc(Cl)cc2)nsc1SCC(=O)c1ccc(Cl)cc1 12340804 LHIMFAQHCCIGMA-UHFFFAOYSA-N 479.435 6.272 30 30 JKEC N#Cc1c(SCC(=O)c2ccc(C(F)(F)F)cc2)nc2c(c1/C=C\c1ccccc1)CCC2 12370024 RBZKXKKCFGMFID-ZROIWOOFSA-N 464.512 6.606 30 30 JKEC Cn1nc(C(F)(F)F)c(C=NOC(=O)c2ccccc2)c1SCc1ccc(C(C)(C)C)cc1 254395551 NBPVXBLNCPMDCT-UHFFFAOYSA-N 475.536 6.220 30 30 JKEC CCCCCCCC[N+](C)(C)CCCCCCCCCCCC[N+](C)(C)CCCCCCCC 111904976 ZMWHOHNZANQQBX-UHFFFAOYSA-N 482.926 9.761 30 30 JKEC FC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F 111869917 YUWXSBNSEVVXFG-UHFFFAOYSA-N 450.063 6.438 30 30 JKEC CSc1sc(-c2ccnc(SCc3ccc(Cl)cc3)n2)c(-c2ccccc2)c1C#N 2142208 XKXGCHBTPBYGAP-UHFFFAOYSA-N 466.056 7.411 30 30 JKEC CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CC(C)C)C[C@H](C)CC(C)C 100307107 QCFGBQPPERBYMA-WDYNHAJCSA-N 452.808 10.278 30 30 JKEC CCCCCCCC/C=C\CCCCCCCC[N+](C)(CCOCCO)CCOCCO 111906939 XFZLRAZJSGCCPK-KHPPLWFESA-N 458.748 5.488 30 30 JKEC CCN(CCC#N)c1ccc(/N=N/c2ccc(/N=N/c3cccc(S(=O)(=O)O)c3)cc2OC)cc1 100442618 PKEUXPOEUNBWMH-KPXCSAHWSA-N 492.561 6.513 30 30 JKEC O=C(CCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)ON1C(=O)CCC1=O 148705738 LUUAUZIVAPAXER-UHFFFAOYSA-N 487.621 5.879 30 30 JKEC COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccccc2)cc1OC 1032523 WFKWSYOJPUCATF-VWLOTQADSA-N 461.558 5.051 30 30 JKEC C=C1S/C(=N\c2cccc(OC)c2)N(C(=O)c2c(-c3ccccc3Cl)noc2C)C1(C)C 8617986 SSZUMDZYVGXMRW-RWEWTDSWSA-N 467.978 6.481 30 30 JKEC CCCCCCCCCCCCOC(=O)C(C)(C)[C@@H](C)CCC(=O)OCCCCCCCCCC 137417172 QBIBYVBOHBSHKR-NDEPHWFRSA-N 496.817 9.577 30 30 JKEC C=CCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 39602005 JCRSRTNSCMLGIN-APTUCROKSA-N 488.580 5.199 30 30 JKEC COc1ccc(C(=NOC(=O)c2ccc(F)cc2F)[C@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1 254387676 ROXAIYWAASHHJD-PMACEKPBSA-N 451.425 5.067 30 30 JKEC Cc1c(C)c(C)c(C(=O)/C(=N\OC(=O)c2ccc(Cl)c(Cl)c2)c2ccccc2)c(C)c1C 12339714 XNTKORIQOMBWKI-OLFWJLLRSA-N 468.380 6.980 30 30 JKEC COc1ccc(C(=NOCCOc2cccc(C(F)(F)F)c2)[C@@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1 2265278975 NWLBRXXIAZHDNK-DHIUTWEWSA-N 499.485 6.046 30 30 JKEC O=C(/N=C/NOCc1ccc(Cl)cc1Cl)N1OC[C@H]2COc3ccc4ccccc4c3[C@H]21 43985840 KYADENCPQLSVEX-ZHRRBRCNSA-N 472.328 5.313 30 30 JKEC COc1ccc(Oc2cccc3c2C(=O)C(=Cc2ccc(Cl)cc2)[C@H]3c2ccccc2)cc1 2265276193 NKNVKKVGVKNOII-MHZLTWQESA-N 452.937 7.553 30 30 JKEC N#Cc1c(OCC(F)(F)F)ccc(Sc2ncccc2C(F)(F)F)c1OCC(F)(F)F 95660902 KLWJHRVBCHVBOY-UHFFFAOYSA-N 476.320 6.005 30 30 JKEC CCCCCCCC/C=C\CCCCCCCC(=O)Nc1ccc(OC)cc1S(=O)(=O)O 111404509 JJGUVAWIWNKTSS-KHPPLWFESA-N 467.672 6.918 30 30 JKEC CON=C1C[C@@H](C)Cc2c1cc(-c1ccc(C(C)(C)C)cc1)n2-c1ccc(C(F)(F)F)cc1 1082838543 HSWZHAZIUBRFCM-QGZVFWFLSA-N 454.536 7.393 30 30 JKEC Oc1c(Cl)cc(Cl)cc1/C=N\c1ccccc1SCc1nc(-c2ccc(Cl)cc2)no1 20414075 QZHVVCZMMNAUMT-RAWMCFOBSA-N 490.799 7.445 30 30 JKEC COc1ccc(/C(C)=N/OCc2cccc(C(=O)Sc3ccc(C(F)(F)F)cc3)c2)cc1OC 8648481 MMWRUZDOAVLZMJ-MUFRIFMGSA-N 489.515 6.596 30 30 JKEC CCCCCCCCCCCCS(=O)(=O)CCS(=O)(=O)CCCCCCCCCCCC 95795494 BFFWIASTTBPWHT-UHFFFAOYSA-N 494.848 7.658 30 30 JKEC CCCCCCCCCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)O 111489520 RLCFWHWTFGYKGQ-UHFFFAOYSA-N 490.835 9.968 30 30 JKEC C=C[C@@H]1C[N@+]2(Cc3c4ccccc4cc4ccccc34)CC[C@H]1C[C@H]2[C@H](O)c1cccc2ccccc12 263584549 WGGMWRGACZTVBL-NCLDKNIHSA-N 484.663 7.791 30 30 JKEC COc1ccc(C(=NOCCOc2cccc(C(F)(F)F)c2)[C@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1 2265278977 NWLBRXXIAZHDNK-PKTZIBPZSA-N 499.485 6.046 30 30 JKEC FC(F)(F)c1cc(-c2ccc(/C=N/OCc3c(Cl)cccc3Cl)o2)cc(C(F)(F)F)c1 3162334 WUBXPDYFPCMUES-GESPGMLMSA-N 482.207 7.842 30 30 JKEC N#Cc1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2c(c1/C=C\c1ccccc1)CCC2 12370022 JPVBLZQDAOSKKC-SEYXRHQNSA-N 479.527 6.362 30 30 JKEC FC(F)(F)c1cc(N=Cc2ccc(OCc3ccc(Cl)cc3Cl)cc2)cc(C(F)(F)F)c1 252615151 JPTJBGZIRLXXKV-UHFFFAOYSA-N 492.246 8.361 30 30 JKEC COc1ccc([C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)N3c4ccccc4C=C[C@H]3C2(C#N)C#N)cc1OC 14985963 UABNNDYJUIQZQZ-VJGNERBWSA-N 495.966 5.641 30 30 JKEC COc1ccc(C(=NOCCOc2cccc(C(F)(F)F)c2)[C@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1 2265278976 NWLBRXXIAZHDNK-GOTSBHOMSA-N 499.485 6.046 30 30 JKEC CCCCCCCCC(=O)N(C[C@@H](C)/C(=N\c1ccccc1)Nc1ccccc1)c1ccccc1 95671103 QLJOKWBNPKJPNB-AREMUKBSSA-N 469.673 8.249 30 30 JKEC CCOC(=O)/C(=N/Nc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(C(F)(F)F)cn1 12369774 OEDNCOIOPJXIGK-WGOQTCKBSA-N 480.295 5.100 30 30 JKEC CCCCCCCCCCCCCC=C[C@@H](O)[C@@H](CO)NC(=O)CCCCCCCCCCC 2265369576 HXFPPRPLRSPNIB-FQLXRVMXSA-N 481.806 8.003 30 30 JKEC CCCCCCCCCCCCOc1ccccc1NC(=O)c1cc(Cl)c2ccccc2c1O 111889337 PULQNXRMNDYTKN-UHFFFAOYSA-N 482.064 8.751 30 30 JKEC CCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC(C)C 103824527 HKZQDFSXDXTEEC-UHFFFAOYSA-N 452.808 10.568 30 30 JKEC CSc1cc(-c2ccc(F)cc2)nn1S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 2153248 ZYHTUXUXRCPBJO-UHFFFAOYSA-N 484.418 5.686 30 30 JKEC C[C@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccco4)n3-c3ccccc3)c2C#N)C1 8636910 XCHWCSBFHRJXEI-HNNXBMFYSA-N 475.599 5.316 30 30 JKEC N#CCCN(CCOC(=O)COc1ccccc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2C#N)cc1 31308898 NNTORMOUOAPPSO-QVIHXGFCSA-N 498.499 5.224 30 30 JKEC CCCCCCCC/C=C/CCCCCCCCN(C[C@H](O)C[N+](C)(C)C)C[C@H](O)C[N+](C)(C)C 141754445 KGXAGMCVRBSCSN-JTWIFWNASA-N 499.869 5.460 30 30 JKEC CCCCCCCCCc1ccccc1OP(=O)(Oc1ccccc1)Oc1ccccc1 111873083 PYLCWALYHRYEST-UHFFFAOYSA-N 452.531 8.625 30 30 JKEC COc1ccc(-c2cc(NC(=O)Nc3ccccc3C#N)n(-c3ccc(Cl)c(Cl)c3)n2)cc1 1047091 OXQOLCKEBQZSJS-UHFFFAOYSA-N 478.339 6.370 30 30 JKEC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)O/N=C(/N)Cc1ccc(C(C)(C)C)cc1 12368095 IOSLPRUHNLFMNN-UHFFFAOYSA-N 475.376 6.318 30 30 JKEC CCCCCCCCCCCCCCCCOCCOCCOCCOS(=O)(=O)O 111399904 XDPFLTIKEUVMJO-UHFFFAOYSA-N 454.670 5.337 30 30 JKEC CCCCCCCCCCCCCCCCCC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)[C@H]1C 100389543 FYPRBIXLZLEHLW-QHCPKHFHSA-N 492.726 7.534 30 30 JKEC CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CC(C)C)C[C@@H](C)CC(C)C 100307104 QCFGBQPPERBYMA-VMPREFPWSA-N 452.808 10.278 30 30 JKEC N#C/C(=N\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1 2151091 YZHOCOGMXVAAAW-VULFUBBASA-N 455.767 5.100 30 30 JKEC CN(C)c1c(F)cc(C(=O)NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1F 95538084 LKJCDIWGRLWGRR-UHFFFAOYSA-N 455.305 5.030 30 30 JKEC CCOC(=O)c1cc(C#N)c(Sc2ccccc2NC(=O)c2ccccc2)nc1C(F)(F)F 3129652 AORKMXKPMMAWAA-UHFFFAOYSA-N 471.460 5.552 30 30 JKEC C/C(=N\c1ccc(/N=C/c2ccc(/C=N/c3ccc(/N=C(\C)N(C)C)cc3)cc2)cc1)N(C)C 14087543 XOIOGKHKNQYULW-HTNNXBMUSA-N 452.606 6.411 30 30 JKEC COc1cc(/N=C/c2ccc(/C=N/c3cc(OC)c(OC)c(OC)c3)cc2)cc(OC)c1OC 3119405 LDVGAUTWLRMLRB-DPCVLPDWSA-N 464.518 5.239 30 30 JKEC N/C(=N/OC(=O)Nc1ccccc1)c1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1 12369824 VBQACTCOQLWLDZ-UHFFFAOYSA-N 464.831 5.202 30 30 JKEC CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)[C@@H]1CCC(=O)N1 111872651 ICAHUYHJMWQWCZ-LJAQVGFWSA-N 493.817 9.191 30 30 JKEC O=[N+]([O-])c1cc(C=NOCc2c(Cl)cccc2Cl)ccc1SCc1ccccc1Cl 254596795 YRVAZSDQLNRJSK-UHFFFAOYSA-N 481.788 7.398 30 30 JKEC Cc1ccc(C=Cc2cc(C=Cc3ccc(C)cc3)c(C#N)c(SCc3ccc(Cl)cc3)n2)cc1 2265276314 RHVCHFWYSXFTTJ-UHFFFAOYSA-N 493.075 8.857 30 30 JKEC CCCCCCCCCCCCCCCCc1ccsc1-c1ccc(-c2cccs2)[nH]1 100306873 GOGSJRLZFFPKJK-UHFFFAOYSA-N 455.777 10.496 30 30 JKEC CCCCCCCCCCCCCC[C@H](COC[C@H]1COC(C)(C)O1)OCc1ccccc1 223475254 JAUHUHXVYQQDOG-IZLXSDGUSA-N 462.715 7.831 30 30 JKEC CCN(CCC#N)c1ccc(/N=N/c2sc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2C#N)cc1 111899167 QFUYAFZLCZKYQH-NBHCHVEOSA-N 458.507 7.099 30 30 JKEC CCCCCCCc1ccc(C(=O)Oc2c(Br)cc(C(F)(F)F)cc2[N+](=O)[O-])cc1 2162779 BHWXHYIGTMEYCM-UHFFFAOYSA-N 488.300 7.108 30 30 JKEC CCCCCCCC[C@H]([C@H](O)CCCCCCCC(=O)N(CCCC)CCCC)S(=O)(=O)O 111409365 SVNCGUOHHSGPSE-JWQCQUIFSA-N 491.779 6.514 30 30 JKEC FC(F)(F)C(=C(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F 100424361 KJIGYKCIAQBHEL-UHFFFAOYSA-N 450.063 6.438 30 30 JKEC N/C(Cc1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1)=N/OC(=O)c1ccccc1 12369880 WZHIUBYBTSDOLM-UHFFFAOYSA-N 463.843 5.005 30 30 JKEC COc1ccc(C(=NOC(=O)c2ccc(F)cc2F)[C@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1 254387677 ROXAIYWAASHHJD-UXHICEINSA-N 451.425 5.067 30 30 JKEC Cc1c(C)c(C)c(C(=O)CCc2cccc(/N=C/c3cc(Cl)cc(Cl)c3O)c2)c(C)c1C 3161816 ZYXTYROKHJOILT-AMVVHIIESA-N 468.424 7.807 30 30 JKEC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O/N=C(/c1c(Cl)cccc1Cl)[N+](=O)[O-] 8648848 WAZFEUCDNHWLAQ-ULJHMMPZSA-N 489.098 6.059 30 30 JKEC Cc1nn(CC/C(N)=N/OC(=O)c2cc(Cl)cc(Cl)c2)c(C)c1Oc1ccc(Cl)cc1 12340405 JAGDRYZNCUMOQJ-UHFFFAOYSA-N 481.767 5.772 30 30 JKEC CC1(C)C/C(=N\Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(C)(C)C)c(O)c(O)c2O1 12368992 BNDQQHZHHLPULS-WCMJOSRZSA-N 490.444 6.810 30 30 JKEC C=C(C)C(=O)O[C@@H](CCCCCCCCCCCC)CCCCCCCCCCCCCC 111905247 JEBMFONDEFPKAD-PMERELPUSA-N 464.819 10.877 30 30 JKEC N#Cc1c(C=Cc2ccc([N+](=O)[O-])cc2)nc2c(c1-c1ccc3c(c1)OCO3)C(=O)c1ccccc1-2 2265279460 JGURPBDDXUOIMJ-UHFFFAOYSA-N 473.444 5.639 30 30 JKEC CCCCCCCCCCCCCCCCO[C@@H](C)COCCOCCOCCOC(C)=O 199874628 DTWLQQWJHSNQKD-SANMLTNESA-N 474.723 6.486 30 30 JKEC COC(=O)C1=C(SCCc2ccccc2)SC(=C2C(=O)CC(c3ccccc3)CC2=O)S1 8453549 ILLAAZGUQHKHKV-UHFFFAOYSA-N 482.648 5.712 30 30 JKEC CCCCCCC[C@@H](C)c1cc([C@H](C)CCCCCCC)c(O)c([C@H](C)CCCCCCC)c1 256494483 UQGUWEYJHWNXTQ-MPFGFTFXSA-N 472.842 11.784 30 30 JKEC N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)Oc2c(Cl)cccc2Cl)cc1 3170142 XCVHEIPZISBWFZ-UHFFFAOYSA-N 454.718 6.078 30 30 JKEC O=C(Nc1cccc(C(F)(F)F)c1)ON=C1CCCC[C@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 254764535 QHFFRDLAQMDRJD-HNNXBMFYSA-N 466.372 5.784 30 30 JKEC C[C@H]1CC(=NO)c2cc(-c3cccc(Br)c3)n(-c3cccc(C(F)(F)F)c3)c2C1 1082838142 ZTLKODIJNLSUDB-ZDUSSCGKSA-N 463.297 6.686 30 30 JKEC Oc1ccccc1/C=N/[C@@H](c1ccccc1O)[C@@H](/N=C/c1ccccc1O)c1ccccc1O 1037161 KKRRTGXXAWKFHZ-MIJKVYLZSA-N 452.510 5.530 30 30 JKEC FC(F)(F)c1cccc(N/N=C/c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)c1 95719297 IDPQNMGTGSLVGB-WXMAUWIXSA-N 466.303 7.449 30 30 JKEC N/C(=N/OC(=O)Nc1ccc(Cl)cc1)c1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1 12369826 KIAVVJBGQGSKFC-UHFFFAOYSA-N 499.276 5.855 30 30 JKEC C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(F)(F)C(O)(CC)CC)C[C@@H](O)C[C@H]1O 33954279 OUCLWOMRWNRDCS-GTBKLTPUSA-N 480.680 6.730 30 30 JKEC CCCCCCCCCCCCCCCCCCCCOC(=O)[C@@H](CC(=O)O)S(=O)(=O)O 100051781 RXEKXLYPSBFNTH-JOCHJYFZSA-N 478.692 6.302 30 30 JKEC O=C(Sc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnn(-c2ccccc2)c1C(F)(F)F 2152923 SGDOHJFPDXRWPL-UHFFFAOYSA-N 484.343 6.861 30 30 JKEC COc1ccc(Cn2cc(C=NOCc3ccc(C)cc3)c(O)c(Cc3ccc(F)cc3)c2=O)cc1 254419249 FTCVPEPFYJCFRR-UHFFFAOYSA-N 486.543 5.200 30 30 JKEC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)On1c(-c2ccccc2)nc2ccccc2c1=O 2162519 NLYJSJSKBPKJDA-UHFFFAOYSA-N 492.318 5.603 30 30 JKEC C/C(=N\NC(=S)Nc1ccccc1)c1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1 12369886 POTWSCVAKSFKIT-IPPBACCNSA-N 478.927 6.043 30 30 JKEC C=CCN(c1ccccc1C1=N/C(=C\c2cccc(C)c2)C(=O)O1)S(=O)(=O)c1ccc(C)cc1 12339353 JRBHTFKSUOIRRD-MOHJPFBDSA-N 472.566 5.029 30 30 JKEC C=CCN(c1ccccc1C1=N/C(=C\c2ccc(Cl)cc2)C(=O)O1)S(=O)(=O)c1ccc(C)cc1 8626804 YYHHXKBIXJZUQO-QJOMJCCJSA-N 492.984 5.374 30 30 JKEC CCCCCCCCCCOP(OCCCCCCCCCC)OCCOCCCC 111902527 CXHODNMQXAXVCG-UHFFFAOYSA-N 462.696 9.361 30 30 JKEC CCCCCCCCC/C=C/C[C@H](CC(=O)OCCCCCCCCCCCCC)C(=O)O 223703552 VTGRRJBNMVXIOH-JEJBUKPGSA-N 466.747 9.019 30 30 JKEC CCCCCCCCCCCCCCCCCCOc1cccnc1[C@@H]1C[C@@H](C)CC[C@H]1C(C)C 253608298 JSNFFSYVCPITSI-RWSKJCERSA-N 485.841 10.898 30 30 JKEC CC1=C(C[C@@H]2O[C@]2(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O 111463221 XIKNTKPLCMKTSC-KSNJCWQISA-N 466.706 8.369 30 30 JKEC CCCCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)NC)cc1N 111906524 UZSVPPCZPGPYKY-UHFFFAOYSA-N 454.721 6.817 30 30 JKEC CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC[C@H]3O[C@@H]3CCC)cc2)cc1 100080510 SDWUPBPBMWMRLN-VSGBNLITSA-N 468.634 7.372 30 30 JKEC N#Cc1cn(-c2ccccc2)nc1[C@H]1[C@@H](c2ccccc2)C(c2ccccc2)=NN1c1ccccc1 12340680 HFKLDLRVXQVOMM-QCENPCRXSA-N 465.560 6.493 30 30 JKEC Cc1cc(/C=N\Nc2c(Cl)cc(Cl)cc2C(F)(F)F)c2c(C)ccc(C(C)C)cc1-2 12369168 BWSJDWBZYWMXHP-KYMQWJLESA-N 453.335 8.303 30 30 JKEC CCCCCCCCCCCCCCCC(=O)O[C@H](CO)CCCCCCCCCCCCCC 111881740 YWTJQRJNUMEJEN-HKBQPEDESA-N 496.861 10.463 30 30 JKEC O=S(=O)(O[C@@H](Cc1ccccc1)C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 3120286 ASEZETTZNHLXKR-AWEZNQCLSA-N 466.321 5.603 30 30 JKEC N#Cc1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nc2c(c1-c1cccs1)CCCC2 12369948 HPNRHLNXMJKRHU-UHFFFAOYSA-N 474.438 6.598 30 30 JKEC O=C(ON=C1CCCC[C@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cccc(C(F)(F)F)c1 254312027 PQLAQZXQHUXZEI-HNNXBMFYSA-N 451.357 5.392 30 30 JKEC CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](CC)CCCC 100106981 PECIZVZMWBESKB-BMAUTABQSA-N 450.792 10.344 30 30 JKEC CC(C)(C)c1ccc(/C(N)=N/OC(=O)Nc2csc(-c3cccc(Cl)c3Cl)n2)cc1 12369684 ORURVFNJMPPCFZ-UHFFFAOYSA-N 463.390 6.283 30 30 JKEC CON=C1C[C@H](C)Cc2c1cc(-c1ccc(C(C)(C)C)cc1)n2-c1ccc(OC(F)(F)F)cc1 1082838131 LUVGGLXPGYLWAX-KRWDZBQOSA-N 470.535 7.273 30 30 JKEC CON=C1C[C@H](C)Cc2c1cc(-c1ccc(C(C)(C)C)cc1)n2-c1ccc(C(F)(F)F)cc1 1082838542 HSWZHAZIUBRFCM-KRWDZBQOSA-N 454.536 7.393 30 30 JKEC CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 49878225 HAWFHRQOMIMGFR-UHFFFAOYSA-N 482.797 9.649 30 30 JKEC endogenous,in-man N#Cc1ccc(CSc2ccccc2NC(=O)c2ccccc2I)cc1 8618001 MIWSVLVAEUYLEE-UHFFFAOYSA-N 470.335 5.707 30 30 JKEC CO/N=C1\CC(C)(C)Cc2c(-c3ccn(C(=O)Nc4cccc(Cl)c4)n3)sc(SC)c21 12367029 CNHZMWUMBPQCFX-YZSQISJMSA-N 475.039 6.390 30 30 JKEC CC(=O)Oc1ccc2c(c1)Oc1ccccc1[C@@]21OC(=O)c2cc(OC(C)=O)c(N=[N+]=[N-])cc21 299754830 WVXOKRPCBHVXBG-XMMPIXPASA-N 457.398 5.047 30 30 JKEC O[C@](C#CC#C[C@](O)(c1ccccc1)c1ccccc1Cl)(c1ccccc1)c1ccccc1Cl 2168695 CJETXAUUVYDHTN-RNPORBBMSA-N 483.394 6.172 30 30 JKEC C=C(C)C(=O)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F 135856289 LDEYRMSHMYWNMA-UHFFFAOYSA-N 498.251 6.587 30 30 JKEC CCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC 90213212 GQWLAPWFOPKVEJ-NITRKBDNSA-N 494.845 10.239 30 30 JKEC CCCCCCCCCC[C@@H](CCCCCCCC)COC(=O)CCCCCCCCC 100301842 FABRFZGGMAHNCJ-GDLZYMKVSA-N 452.808 10.568 30 30 JKEC CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1ccccc1 111405074 AAXROMSFDUILLW-UHFFFAOYSA-O 459.783 8.031 30 30 JKEC CC1(C)OB(c2ccc3c4ccc(B5OC(C)(C)C(C)(C)O5)cc4n(-c4ccccc4)c3c2)OC1(C)C 223627295 BLKLIQJTGNDTOL-UHFFFAOYSA-N 495.237 5.382 30 30 JKEC COc1ccc([C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1OC 9546595 UABNNDYJUIQZQZ-PFBJBMPXSA-N 495.966 5.641 30 30 JKEC O=[N+]([O-])c1cc(C=NOCc2ccc(Cl)cc2Cl)ccc1SCc1ccc(Cl)cc1 254756933 OROIUERXUXEUOL-UHFFFAOYSA-N 481.788 7.398 30 30 JKEC CO/N=C1\CC(C)(C)Cc2c(-c3ccn(C(=O)c4ccc(Cl)cc4)n3)sc(SC)c21 12367013 XVCCCFPMOVDVEB-KOEQRZSOSA-N 460.024 5.998 30 30 JKEC CCCCCCCCCCCCCCC/C=C/C[C@H](CC(=O)OCCCCCCCC)C(=O)O 142030448 VVINANGFKHTWHN-IKLCSLPZSA-N 480.774 9.409 30 30 JKEC CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1ccc(Cl)cc1 111896296 DJRYMHSSTCKQFI-UHFFFAOYSA-O 494.228 8.684 30 30 JKEC C=C[C@@H]1C[N@+]2(Cc3c4ccccc4cc4ccccc34)CC[C@H]1C[C@@H]2[C@H](O)c1cccc2ccccc12 263584550 WGGMWRGACZTVBL-VYWXTWLKSA-N 484.663 7.791 30 30 JKEC S=c1[nH]nc(-c2ccncc2)n1/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 13658323 VIPPXOKBHLPGHE-VULFUBBASA-N 457.950 5.391 30 30 JKEC Cc1ccc(CON=CCc2snc(Sc3ncc(C(F)(F)F)cc3Cl)c2C#N)cc1 254762816 CPFSCJOSSXSTPW-UHFFFAOYSA-N 482.940 6.287 30 30 JKEC CCCN(CCC)c1ccc(/N=N/c2c(Br)cc([N+](=O)[O-])cc2C#N)c(NC(C)=O)c1 33607164 MFZCNHQXBMFAEU-OCEACIFDSA-N 487.358 6.229 30 30 JKEC CCCCCCCCCOc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)cc1 100312741 LDBLFGUVYMSWJD-UHFFFAOYSA-N 457.570 7.041 30 30 JKEC CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCC 111874784 KSCAZGPKPGSMTR-UHFFFAOYSA-N 480.862 11.492 30 30 JKEC Cc1nc(N(C(=O)c2ccccc2)c2cccc(C(F)(F)F)c2)sc1C(=O)C=CN(C)C 2265276286 MPRSZRIPUQHLTA-UHFFFAOYSA-N 459.493 5.707 30 30 JKEC N#Cc1ccc(N2CCN(C(=O)c3cc(-c4ccc(Cl)cc4)oc3C(F)(F)F)CC2)cc1 1029324 BXSCUHLBUJWFMA-UHFFFAOYSA-N 459.855 5.453 30 30 JKEC C#Cc1cccc(NC(=O)c2sc3nc(C)c(/N=N/c4cc(Cl)cc(Cl)c4)c(C)c3c2N)c1 12369926 HAOUANSODLHMTM-NVQSTNCTSA-N 494.407 7.451 30 30 JKEC O=C(O/N=C/c1ccnc(SCc2ccc(Cl)cc2)n1)c1ccc(C(F)(F)F)cc1 3180721 JZILGHOGBYGZIC-KBKYJPHKSA-N 451.857 5.632 30 30 JKEC COc1ccc(C(C)=O)cc1CO/N=C/c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1 12339808 VKLUUZHJAYLLAE-KNBZMSCYSA-N 485.380 6.746 30 30 JKEC C=C1CC[C@@]2(C)[C@H](CCC=C(C)C)[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1Cc1c(O)c(C)c(C)oc1=O 104842818 VZEQMZHJJTUWGV-GVCCXQABSA-N 470.650 6.572 30 30 JKEC CCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(CCCCC)cc3F)cc2)cc1 111895288 WXBFYDUGSIDWBY-UHFFFAOYSA-N 460.633 8.958 30 30 JKEC CC(C)C(=O)C1=C(O)C(Cc2c(O)c3c(c(C(=O)C(C)C)c2O)OC(C)(C)C=C3)=C(O)C(C)(C)C1=O 100040709 JJUVIYDZIBWTQA-UHFFFAOYSA-N 498.572 5.121 30 30 JKEC COc1ccc(C=C2C(=O)c3c(Oc4ccc(Cl)cc4)cccc3[C@H]2c2ccccc2)cc1OC 2265276155 CBYUBUNHRLJWMA-MUUNZHRXSA-N 482.963 7.561 30 30 JKEC COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1ccc(N(C)C)cc1Cl 1031225 CSZAGIQGWIAYSS-UPCLLVRISA-N 468.956 5.080 30 30 JKEC O=C1C(=O)N(c2ccc(Cl)cc2)C(=S)/C1=C(/Nc1ccc(Cl)cc1)c1ccccc1 100222564 DEUZGKRUOOUGCX-FMQUCBEESA-N 453.350 5.760 30 30 JKEC Fc1ccc(C(=NOCc2ccc(Cl)cc2Cl)[C@@H]2C[C@@H]2c2c(F)cccc2Cl)cc1 2265279204 HKOIZFBHWVZPPJ-ZWKOTPCHSA-N 466.742 7.650 30 30 JKEC CSc1sc(-c2ccnc(SC(=O)CNc3ccccc3)n2)c(-c2ccccc2)c1C#N 2154159 TVTDMXSANOOMAU-UHFFFAOYSA-N 474.636 6.196 30 30 JKEC N/C(=N/OC(=O)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F)c1cccc(C(F)(F)F)c1 12369162 KIJNYGQOSTZQCS-UHFFFAOYSA-N 476.760 6.115 30 30 JKEC CC(C)(C)c1ccc(-c2nnc(SCc3ccc(C#N)cc3)n2-c2ccc3c(c2)OCO3)cc1 8628204 IUHMODFDOZECAU-UHFFFAOYSA-N 468.582 6.124 30 30 JKEC CCCCCCCCCCCCCC[C@@H](COC[C@@H]1COC(C)(C)O1)OCc1ccccc1 223475096 JAUHUHXVYQQDOG-WUFINQPMSA-N 462.715 7.831 30 30 JKEC COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 35570701 ZSKIWSWEZHHVGY-ZTPLMWSVSA-N 482.705 6.709 30 30 JKEC CCCCCCCCCCC[C@H]1C[C@@H](OC(=O)[C@H](CC(C)C)NC=O)[C@@H](CCCCCC)C(=O)O1 72399853 IYWNIYFHQZQPBP-YYGZZXRFSA-N 495.745 6.882 30 30 JKEC Clc1cc(Cl)c(N/N=C/c2c(Br)sc3ccc(Cl)cc23)c(Cl)c1 8648606 RSGUWPLXOCCHMN-AERZKKPOSA-N 469.018 7.723 30 30 JKEC FC(F)(F)c1cc(/C=N/Nc2c(Cl)cc(C(F)(F)F)cc2Cl)cc(C(F)(F)F)c1 95704678 MHXYQSMBCIMPJS-LYOATTTOSA-N 469.134 7.496 30 30 JKEC Cc1ccc(C=Cc2cc(C=Cc3ccc(C)cc3)c(C#N)c(SCc3ccc(F)cc3)n2)cc1 2265276348 ZBIVWFVUKWAAER-UHFFFAOYSA-N 476.620 8.342 30 30 JKEC CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=C(OC(C)=O)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 38647551 WRZVFSQVZDEDIK-NTLFILIOSA-N 486.649 5.860 30 30 JKEC CCCCCCCCCCCCCCCCCCOc1cccnc1[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C 101695047 JSNFFSYVCPITSI-OJDZSJEKSA-N 485.841 10.898 30 30 JKEC C=C1S/C(=N\c2ccccc2Cl)N(C(=O)COc2cc(Cl)c(Cl)cc2Cl)C1(C)C 8617987 UNXMHYRPFKYWIN-PLRJNAJWSA-N 490.239 7.234 30 30 JKEC C=C(C[C@](C)(C[C@](C)(C[C@H](C)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 111412253 OHRNENNJMYUUOA-XXXLRDAVSA-N 458.689 9.590 30 30 JKEC CCOC(=O)c1ccc(N=C(SCc2c(C)c(C)c(C)c(C)c2C)N2CCOCC2)cc1 252428681 VAPDVYKKHOFDLG-UHFFFAOYSA-N 454.636 5.659 30 30 JKEC COc1ccc(-n2c(-c3ccccc3)cc3c2CCC(C=NO)=C3Sc2ccc(C)cc2)cc1 254442138 WQVVAMOMNXRQGB-UHFFFAOYSA-N 466.606 7.371 30 30 JKEC O=C(ON=C1CCCC[C@@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc2c(ccc3ccccc32)o1 254573386 RPIUPIGTQCXIKE-GOSISDBHSA-N 473.441 6.273 30 30 JKEC Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(OCc3ccccc3)cc1)C1=C(CC(C)(C)CC1=O)N2 8636926 UFNATATZXHKNGV-GDLZYMKVSA-N 489.619 6.960 30 30 JKEC C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c(=O)c(O)c(-c3ccc(O)cc3O)oc12 33832708 KNDDWJXDRIODRW-OAHLLOKOSA-N 452.503 5.382 30 30 JKEC biogenic,in-vitro CCCCCCCCCCCCCCC/C=C/C[C@@H](CC(=O)OCCCCCCCC)C(=O)O 142030218 VVINANGFKHTWHN-RBZNZPAOSA-N 480.774 9.409 30 30 JKEC COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5cc(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1 238779611 GCBFITRLUGEXIX-UHKCKZGUSA-N 466.618 6.064 30 30 JKEC