smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features FC(F)(F)COP(OCC(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1 105535717 DJFGMNKBERPKDJ-UHFFFAOYSA-N 460.354 5.504 50 30 JKGC CCCCCCCCCCCCNC(=S)NNC(=O)Cc1nc(-c2ccccc2)sc1C 95722856 TZNGWRWSQIUBNI-UHFFFAOYSA-N 474.740 6.077 50 30 JKGC CCCCCCCC[C@H](Cl)[C@H](Cl)CCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)O 103824447 AZCXHZWXALPJBY-OTWHNJEPSA-N 468.462 5.727 50 30 JKGC O=C(NNC(=O)c1cc(-c2ccccc2)c(C(F)(F)F)s1)c1cccc(C(F)(F)F)c1 1039621 IZCBOSFLMRWRLD-UHFFFAOYSA-N 458.383 5.528 50 30 JKGC CCCCCCCCCCCCOc1ccc(CCl)cc1OCCCCCCCCCCCC 216206684 LERHNHFSSYFCPK-UHFFFAOYSA-N 495.232 11.025 50 30 JKGC c1ccc(P(C[C@H]2CCCC[C@@H]2CP(c2ccccc2)c2ccccc2)c2ccccc2)cc1 60288481 UZHMFQJEUXFZSS-VSGBNLITSA-N 480.572 7.059 50 30 JKGC CSc1sc(C(=O)NNC(=O)Nc2ccc(Cl)cc2)c2c1C1(CCC2)SCCS1 2156862 CPSMXSDNWJPQNH-UHFFFAOYSA-N 486.109 5.559 50 30 JKGC BrCC[C@H](c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1 200054571 PTLAKWJSIYCGKE-HHHXNRCGSA-N 460.375 6.507 50 30 JKGC O=C(Cl)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 111882630 FMAZHALGIPCISB-UHFFFAOYSA-N 496.544 6.151 50 30 JKGC Clc1ccc([C@@]2(CBr)OC[C@@H](COc3ccc(Br)cc3)O2)c(Cl)c1 31349986 IRAFXGAHTMFJLR-PBHICJAKSA-N 497.010 5.798 50 30 JKGC CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@@H]4[C@@H](C)/C=C/[C@@H](C)C(C)C)C3=C[C@@H](Cl)[C@]2(O)C1 97977279 JIXRSUPPSOBQSS-JFTZUIAXSA-N 491.156 7.314 50 30 JKGC in-vitro O=C(F)[C@](F)(OC(F)(F)[C@](F)(Oc1c(F)c(F)c(F)c(F)c1F)C(F)(F)F)C(F)(F)F 100427340 BTMPGBKXGNLFBU-DTWKUNHWSA-N 496.097 5.323 50 30 JKGC COc1ccccc1P(CCCCP(c1ccccc1)c1ccccc1OC)c1ccccc1 2381431 FJQDUCGPJODFIB-UHFFFAOYSA-N 486.532 6.050 50 30 JKGC CC(C)(C)[Si](C)(C)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C 195805669 KNTFUAXIDAVDEF-KRWDZBQOSA-N 463.953 7.237 50 30 JKGC O=C(COc1ccccc1CSc1ccc(Cl)cc1)N/N=C/c1ccc(C(F)(F)F)cc1 2156766 IUZXXRWNFDSRAQ-XODNFHPESA-N 478.923 6.180 50 30 JKGC c1ccc(CO[Si](OCc2ccccc2)(OCc2ccccc2)OCc2ccccc2)cc1 195764615 BINKQJJWJHNOSQ-UHFFFAOYSA-N 456.614 6.289 50 30 JKGC in-vitro c1ccc(P(N[C@@H]2CCCC[C@H]2NP(c2ccccc2)c2ccccc2)c2ccccc2)cc1 108863828 CVIZLIDGRKELOD-LOYHVIPDSA-N 482.548 5.573 50 30 JKGC O=C(COc1ccccc1SCc1ccc(Cl)cc1)NNC(=O)c1ccc(Cl)cc1 1038388 MZTZIBBHTHEBNQ-UHFFFAOYSA-N 461.370 5.126 50 30 JKGC C=C1CC[C@@H](O[Si](C)(C)C(C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CCCC(C)C 605699420 DWIUSINKAVTSCC-FEJTXCGASA-N 498.912 10.649 50 30 JKGC CC(C)c1ccccc1C(=O)Oc1ccc(N(CCBr)CCBr)cc1 95719671 PRMOCPYCVSHNMG-UHFFFAOYSA-N 469.217 5.625 50 30 JKGC COc1cc(-c2c(C#N)cnc3cc(OCCCCl)c(OC)cc23)c(Cl)cc1Cl 1081126954 YSDDZGXWTRPCQB-UHFFFAOYSA-N 451.737 6.105 50 30 JKGC CN(NC(=O)Nc1c(Cl)cccc1Cl)C(=S)SCc1c(F)cccc1Cl 1048878 SPNPXWFAYDSVIG-UHFFFAOYSA-N 452.791 5.973 50 30 JKGC O=C(F)[C@@](F)(OC(F)(F)[C@@](F)(Oc1c(F)c(F)c(F)c(F)c1F)C(F)(F)F)C(F)(F)F 100427347 BTMPGBKXGNLFBU-BDAKNGLRSA-N 496.097 5.323 50 30 JKGC Cc1nc(COc2ccc(C(C)(C)C)cc2)sc1C(=O)NNC(=O)c1ccc(Cl)cc1Cl 1047463 LZMYWARHEJIZQL-UHFFFAOYSA-N 492.428 5.710 50 30 JKGC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NNc1c(Cl)cc(Cl)cc1Cl 12369561 CZMUQYKSMHJILE-UHFFFAOYSA-N 480.566 7.066 50 30 JKGC CSc1nsc(SC)c1C(=O)NC(=O)NNc1c(Cl)cc(Cl)cc1Cl 12368822 FKAIKEAVKKHLDN-UHFFFAOYSA-N 457.817 5.014 50 30 JKGC CCCCCCCCCCCCCOC(=O)OOC(=O)OCCCCCCCCCCCCC 100310736 TUXIOAHIBIEZAG-UHFFFAOYSA-N 486.734 9.830 50 30 JKGC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NNC(=O)c1c(Cl)cccc1Cl 1048811 ZTUJTOKIUZZVFW-UHFFFAOYSA-N 474.131 5.730 50 30 JKGC CN(C)c1ccc(C=C2CCC[C@@H]3C2=NN(C(=O)CCl)[C@@H]3c2ccc(N(C)C)cc2)cc1 2265352391 SRRBJGATPDYNQA-ZEQKJWHPSA-N 451.014 5.180 50 30 JKGC O=C(NNc1cc(Cl)cc(Cl)c1)c1ccccc1NC(=O)c1cccnc1Oc1ccccc1 2144544 FELQNFPDOKXZCK-UHFFFAOYSA-N 493.350 6.190 50 30 JKGC Cc1cc(N(C[C@H](C)Br)C[C@H](C)Br)ccc1/N=N/c1ccccc1C(=O)O 72283547 IUBPTOPNFAZJQA-YHZZCFNISA-N 497.231 6.482 50 30 JKGC c1ccc(P(N[C@H]2CCCC[C@@H]2NP(c2ccccc2)c2ccccc2)c2ccccc2)cc1 108863826 CVIZLIDGRKELOD-KYJUHHDHSA-N 482.548 5.573 50 30 JKGC CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[Si](C)(C)C)O[Si](C)(C)C 195805015 LUHPQMTVPLRAQA-XMMPIXPASA-N 474.875 8.083 50 30 JKGC CC(C)(C)OC(=O)N1C[C@](C)(CO[Si](C)(C)C(C)(C)C)c2cc(Br)cc(C(N)=O)c21 952958987 AUDPTOMXPRNFHH-JOCHJYFZSA-N 499.522 5.583 50 30 JKGC Nc1c(C(=O)N/N=C/c2ccccc2Cl)oc2nc(-c3ccccc3)cc(-c3ccco3)c12 1035482 NXUPGAVREIZGQQ-CCVNUDIWSA-N 456.889 5.754 50 30 JKGC COc1nc(C(F)(F)F)c(Br)c(CO[Si](C)(C)C(C)(C)C)c1Br 201038373 JTBOFGFJCCQZEO-UHFFFAOYSA-N 479.207 6.156 50 30 JKGC C[S@](=O)(=N/C=C(\C#N)C(=O)c1ccccc1)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 1038784 VGCMVZYDLIQUAJ-PMVKFFBRSA-N 464.930 5.306 50 30 JKGC O=C(CSC1=NCCN1Cc1ccccc1)NN(Cc1c(F)cccc1Cl)c1ccccc1 2157296 DWIXDBDKLQXXNW-UHFFFAOYSA-N 483.012 5.122 50 30 JKGC c1ccc(P(C[C@H](C2CCCCC2)P(c2ccccc2)c2ccccc2)c2ccccc2)cc1 100092230 MDAHANCDXSBKPT-JGCGQSQUSA-N 480.572 7.201 50 30 JKGC O=C(C[PH](c1ccccc1)(c1ccccc1)c1ccccc1)Oc1cccc(C(F)(F)F)c1 97976216 JFQXFILAMGWQRS-UHFFFAOYSA-N 466.439 5.337 50 30 JKGC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)N(C)/N=C/c1c(Cl)cccc1Cl 8616553 XEJPUJCPGJTLGM-PGGKNCGUSA-N 472.159 6.761 50 30 JKGC CCCC(C)(C)[C@@H](CCCCC(C)(C)C)C(=O)OOOOC(=O)CCCCCC(C)(C)C 199066317 ATFHWOGFDDXHFZ-NRFANRHFSA-N 458.680 7.897 50 30 JKGC C=C[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C=C)(O[Si](C)(C)C)O[Si](C)(C)C 198033151 OKRHFHKKGAYXRF-UHFFFAOYSA-N 483.023 5.737 50 30 JKGC CC(C)(C)OC(=O)C[C@H](CCB1O[C@@H]2C[C@H]3C[C@@H](C3(C)C)[C@]2(C)O1)O[Si](C)(C)C(C)(C)C 220654152 CUJFFEOHXZUPSE-RLTOQUHHSA-N 466.544 6.227 50 30 JKGC CCCCCCCCCCCC(C)(C)SSC(C)(C)CCCCCCCCCCC 137464957 YIIJWXQUTXXHDB-UHFFFAOYSA-N 458.906 11.767 50 30 JKGC C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CCCC(C)C 605699421 DWIUSINKAVTSCC-WSLGRHRJSA-N 498.912 10.649 50 30 JKGC CC1(C)CC[C@]2(N)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)C(C#N)=C[C@]43C)[C@@H]2C1 95937500 UPZBCAPHQZEIAJ-WURJDVKCSA-N 462.678 5.917 50 30 JKGC Cc1cc(C)c2c(N)c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)sc2n1 8636933 GGPUFADYVQHOCN-RPPGKUMJSA-N 472.599 5.173 50 30 JKGC Cc1cc(C)c2c(N)c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3ccccc3)sc2n1 8637259 PSPJYZCCFOWVQZ-CCVNUDIWSA-N 466.570 5.112 50 30 JKGC C/C(C=O)=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O 38562918 KZOBOICRKKYGAQ-GOUGDUPLSA-N 452.679 7.045 50 30 JKGC in-vitro N#C/C(=C\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(F)c(Cl)c1 3118281 MIMCVDWBULCEFY-CMDGGOBGSA-N 451.729 5.975 50 30 JKGC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NN(C)c1cccc(Cl)c1C#N 12339917 JQTBENSEWGSOKL-UHFFFAOYSA-N 450.713 5.655 50 30 JKGC CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C(=O)C=C4[C@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2C1 504055427 TXGZJQLMVSIZEI-MUJAEDOTSA-N 491.672 6.291 50 30 JKGC CO/N=C1/CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(O[Si](C)(C)C)/C(C)=N/OC)[C@@H]3CC[C@@H]2C1 196376181 CHKDSWDHLQVLSP-JFCBQKDNSA-N 462.751 6.644 50 30 JKGC Fc1ccc2c(c1)Sc1ccc(C(F)(F)F)cc1[C@H]2CCCI 33609304 FXKLTDSAOBKIMJ-LBPRGKRZSA-N 452.254 6.656 50 30 JKGC O=C(NNC(=O)[C@@H]1C2CCN(CC2)[C@@H]1SCc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl 42784393 RSKTWJCZOPXYMA-SIKLNZKXSA-N 498.863 5.009 50 30 JKGC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NNc1ccc(-c2csnn2)cc1 1035048 FDAMWTWKQBZGCI-UHFFFAOYSA-N 461.334 5.624 50 30 JKGC CCCCCCC(C)(C)SSc1nnc(SSC(C)(C)CCCCCC)s1 31460317 BXRRILFCEKZKPU-UHFFFAOYSA-N 466.873 9.517 50 30 JKGC CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)OC)O[Si](C)(C)C(C)(C)C 196380545 SCOYCUSPEMMEFK-JLJIFAJUSA-N 462.747 7.174 50 30 JKGC COc1ccc([C@@H]2C(C#N)=C(n3cccc3)OC3=C2C(=NOCc2ccc(F)cc2)CCC3)cc1 254569598 TXMBKANUAASHAB-AREMUKBSSA-N 469.516 6.153 50 30 JKGC CCCCCCCC[Si](OCC)(OCC)O[Si](CCCCCCCC)(OCC)OCC 195803416 JWNGMUHMPYEAPE-UHFFFAOYSA-N 478.863 7.748 50 30 JKGC CCCCCCCCC/C=C/CC/C=C/[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)NC(C)=O 195808790 SMIOUMBJWANLDB-JJLUTLERSA-N 483.886 7.596 50 30 JKGC O=C(NNC(=O)c1sccc1OCc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)cc1 3129680 SBGASIIKSCUDQZ-UHFFFAOYSA-N 490.290 5.123 50 30 JKGC CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C(=O)C=C4[C@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 504055404 TXGZJQLMVSIZEI-BWBWSZFDSA-N 491.672 6.291 50 30 JKGC CCCCCCCCO[Si](CCCS)(OCCCCCCCC)OCCCCCCCC 195768286 WEPFXPXOMFVBDZ-UHFFFAOYSA-N 490.911 9.377 50 30 JKGC N#CC(/N=C/c1ccc(Cl)cc1)=C(\C#N)NCc1ccccc1Sc1ccc(Cl)cc1 2151586 DLCAZSXVZKPAMG-BRMWYAIWSA-N 463.393 6.612 50 30 JKGC C[S@](=O)(=N/C=C(\C#N)C(=O)c1ccc(Cl)cc1)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 1038780 YNUHYJGSHKMVJQ-VBZLLIOFSA-N 499.375 5.960 50 30 JKGC CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C 195805012 LUHPQMTVPLRAQA-DEOSSOPVSA-N 474.875 8.083 50 30 JKGC O=C(CCCCCCC(=O)NN=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1)NO 888086863 KXWWYFKVBFUVIZ-UHFFFAOYSA-N 458.562 5.453 50 30 JKGC Nc1c(C(=O)N/N=C/c2ccc3c(c2)OCO3)sc2nnc(-c3ccccc3)c(-c3ccccc3)c12 8636616 LIEPJQCUHYZGTJ-IPPBACCNSA-N 493.548 5.100 50 30 JKGC Clc1ccc([C@@]2(CBr)OC[C@H](COc3ccc(Br)cc3)O2)c(Cl)c1 31349991 IRAFXGAHTMFJLR-YOEHRIQHSA-N 497.010 5.798 50 30 JKGC CCN(CCOC(=O)c1ccc(C(Cl)(Cl)Cl)cc1)c1ccc(C=C(C#N)C#N)c(C)c1 38642522 VOLKPDDHJOZOPT-UHFFFAOYSA-N 476.791 5.936 50 30 JKGC Oc1ccc2ccc(OCCCCOc3ccc4ccc(OCCCCCl)cc4n3)cc2n1 536952593 CBURICUGCBHDGD-UHFFFAOYSA-N 466.965 6.124 50 30 JKGC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NNC(=O)Sc1ccccc1[N+](=O)[O-] 3179752 WUBKKPFAHMNVAE-UHFFFAOYSA-N 467.290 5.012 50 30 JKGC CCCCCCCC[C@H](Cl)[C@@H](Cl)CCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)O 103824454 AZCXHZWXALPJBY-FHWLQOOXSA-N 468.462 5.727 50 30 JKGC CCCC(C)(C)[C@H](CCCCC(C)(C)C)C(=O)OOOOC(=O)CCCCCC(C)(C)C 199066331 ATFHWOGFDDXHFZ-OAQYLSRUSA-N 458.680 7.897 50 30 JKGC COc1ccc(C(OCCCSSCCCO)(c2ccccc2)c2ccc(OC)cc2)cc1 43163782 DCSUYKCXLPKENR-UHFFFAOYSA-N 484.683 6.166 50 30 JKGC C=CCc1ccc(OC(=O)C(Cl)Cl)c(-c2ccc(OC(=O)C(Cl)Cl)c(CC=C)c2)c1 219664179 KSJLHVAHFGNFFU-UHFFFAOYSA-N 488.194 6.229 50 30 JKGC O=C(Oc1ccc(N(CCBr)CCBr)cc1)c1ccc(Cl)cc1 95719677 AVCQZLIKYAQLME-UHFFFAOYSA-N 461.581 5.155 50 30 JKGC CCCCCCCC[C@@H](Cl)[C@H](Cl)CCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)O 103824450 AZCXHZWXALPJBY-QRVBRYPASA-N 468.462 5.727 50 30 JKGC CCCCCCCCC/C=C/CC/C=C/[C@@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)NC(C)=O 195808792 SMIOUMBJWANLDB-FZBWEOHYSA-N 483.886 7.596 50 30 JKGC CCCC[C@H](CC)C(=O)O[Si](C)(OC(=O)[C@@H](CC)CCCC)OC(=O)[C@@H](CC)CCCC 195751377 JOPQOJFZJSAFHO-FKBYEOEOSA-N 472.739 6.834 50 30 JKGC Cc1ccc(-c2cc(-c3ccco3)c3c(N)c(C(=O)NNC(=S)Nc4ccccc4)oc3n2)cc1 8636939 JLEQVSSEPYQSMW-UHFFFAOYSA-N 483.553 5.277 50 30 JKGC CCCC[C@H](CC)C(=O)O[Si](C)(OC(=O)[C@@H](CC)CCCC)OC(=O)[C@H](CC)CCCC 195751376 JOPQOJFZJSAFHO-FDFHNCONSA-N 472.739 6.834 50 30 JKGC CCCCCCCCCCCCCCCCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C 198629647 JZHWFOSUPCOWBJ-UHFFFAOYSA-N 474.995 10.023 50 30 JKGC N#CC(C#N)=C(SCc1c(Cl)cccc1Cl)SCc1c(Cl)cccc1Cl 3161658 HUYQKIIESHTVEV-UHFFFAOYSA-N 460.238 7.726 50 30 JKGC CCN(CCOCC(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1 71788593 VHFVCDUPECNYSM-OCEACIFDSA-N 493.476 5.367 50 30 JKGC C=Cc1cn([C@H]2C[C@H](O[Si](CC)(CC)CC)[C@@H](CO[Si](CC)(CC)CC)O2)c(=O)nc1O 1857524172 VGVPFKLQSXPYBP-PWRODBHTSA-N 482.770 5.292 50 30 JKGC O=C(NNC(=O)[C@H]1C2CCN(CC2)[C@@H]1SCc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl 42784395 RSKTWJCZOPXYMA-DENIHFKCSA-N 498.863 5.009 50 30 JKGC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)N/N=C/c1cc(Cl)cc(Cl)c1O 12369557 QWLLTGMQFUSKQQ-HCGXMYGOSA-N 474.131 6.125 50 30 JKGC CC(C)(C)c1cc(C(=O)NNC(=S)Nc2ccccc2)n(Cc2ccc(Cl)cc2Cl)n1 1035926 VKVZFPSRVMGAFS-UHFFFAOYSA-N 476.433 5.167 50 30 JKGC CC(C)(C)c1cc(C(=O)NNc2cc(C(F)(F)F)ccc2Cl)n(Cc2ccccc2)n1 12340501 CCQWAEUWUYUTKI-UHFFFAOYSA-N 450.892 5.658 50 30 JKGC CCN(CCOC(=O)c1cccc(C(Cl)(Cl)Cl)c1)c1ccc(C=C(C#N)C#N)c(C)c1 38642519 CZLWIAXELSOCIG-UHFFFAOYSA-N 476.791 5.936 50 30 JKGC Cc1c(C)c(C)c(CSc2nnc(/C(C#N)=C/c3c(Cl)cccc3Cl)n2C)c(C)c1C 12339746 SQGYARIZCMKPBD-VCHYOVAHSA-N 471.457 7.020 50 30 JKGC COC(=O)c1sccc1N/C=C(\C#N)C(=O)c1cccc(CSc2ccc(Cl)cc2)c1 2142272 BBZQBICTNMRBAB-GHRIWEEISA-N 468.987 6.183 50 30 JKGC CCCCCCCCCCCCCCCCCCCCCCOC(=O)C(=O)OOC(C)(C)C 100088019 NFTBIPJYGXUVFA-UHFFFAOYSA-N 470.735 8.625 50 30 JKGC CN(C)c1ccc(C=C2CCC[C@H]3C2=NN(C(=O)CCl)[C@H]3c2ccc(N(C)C)cc2)cc1 2265352390 SRRBJGATPDYNQA-OZXSUGGESA-N 451.014 5.180 50 30 JKGC CCc1ccc2ccccc2c1-c1c(P(=O)(c2ccccc2)c2ccccc2)ccc2ccccc12 104853685 YIVJHLVLOKOIQO-UHFFFAOYSA-N 482.563 7.862 50 30 JKGC Cn1nc(-c2ccc(/C=C(\C#N)S(=O)(=O)c3ccc(Cl)cc3)s2)cc1C(F)(F)F 1038535 OIVHDPXJVGHPGA-RIYZIHGNSA-N 457.886 5.159 50 30 JKGC CCCC[C@H](CC)C(=O)O[Si](C)(OC(=O)[C@H](CC)CCCC)OC(=O)[C@H](CC)CCCC 195751378 JOPQOJFZJSAFHO-VSKRKVRLSA-N 472.739 6.834 50 30 JKGC Clc1ccc([C@@]2(CBr)OC[C@H](COc3ccc(-c4ccccc4)cc3)O2)c(Cl)c1 31350003 IJFQVWIAHXOHTM-REWPJTCUSA-N 494.212 6.703 50 30 JKGC CSc1sc(C(=O)NNC(=O)c2ccccc2Cl)c2c1C1(CCC2)SCCS1 2141711 VDGIRCUCRNXSHK-UHFFFAOYSA-N 471.094 5.167 50 30 JKGC O=C(F)[C@](F)(OC(F)(F)[C@@](F)(Oc1c(F)c(F)c(F)c(F)c1F)C(F)(F)F)C(F)(F)F 100427343 BTMPGBKXGNLFBU-IUCAKERBSA-N 496.097 5.323 50 30 JKGC N#C/C(=C/Nc1cc(C(F)(F)F)cc(C(F)(F)F)n1)C(=O)c1cccc(C(F)(F)F)c1 95696326 KPOSZQDLDSJCHC-NTMALXAHSA-N 453.264 5.840 50 30 JKGC CCCCCCCCCCCC[C@H](Oc1ccc(OC(C)=O)c(C(C)(C)C)c1)C(=O)Cl 100050667 CIKIBKBOYUJPFA-DEOSSOPVSA-N 453.063 7.733 50 30 JKGC Cc1onc(-c2ccccc2Cl)c1C(=O)NNC(=O)c1cc2c(s1)-c1ccccc1CC2 1041505 FXTQHPGQLOXIHM-UHFFFAOYSA-N 463.946 5.205 50 30 JKGC Cn1nc(C(F)(F)F)cc1-c1ccc(/C=C(\C#N)C(=O)c2cccc(C(F)(F)F)c2)s1 8648396 HWXULOIATIKACA-XYOKQWHBSA-N 455.383 5.976 50 30 JKGC CC(C)CCCCCCCCCCOC(=O)OOC(=O)OCCCCCCCCCCC(C)C 103833788 QYLYCIMKTCNLGY-UHFFFAOYSA-N 486.734 9.542 50 30 JKGC COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4C[C@@](O)(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 584907054 QEMOPFOPYCIEDF-XMAKHKPXSA-N 492.773 5.954 50 30 JKGC Nc1c(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)sc2nnc(-c3ccccc3)c(-c3ccccc3)c12 8636718 ALEDPXXPMMOBHE-RWPZCVJISA-N 494.536 5.280 50 30 JKGC C=C1CC[C@@H](O[Si](C)(C)C(C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C 217538164 DWIUSINKAVTSCC-XAIYWTPPSA-N 498.912 10.649 50 30 JKGC CC(C)c1cccc(Pc2ccccc2-c2ccccc2Pc2cccc(C(C)(C)C)c2)c1 100232755 HIVCNMNIBNSSRJ-UHFFFAOYSA-N 468.561 7.033 50 30 JKGC O=C(CSCc1c(Cl)cccc1Cl)NNC(=S)Nc1ccc(Cl)c(Cl)c1 3161682 ZGKLUFHYQZEQQK-UHFFFAOYSA-N 469.246 5.551 50 30 JKGC O=C(NC(=O)c1ccc(F)c(Cl)c1)NN(Cc1c(F)cccc1Cl)c1ccccc1 2162810 WGCNMXWBAJIGFE-UHFFFAOYSA-N 450.272 5.333 50 30 JKGC Cc1ccccc1O[Si](Oc1ccccc1C)(Oc1ccccc1C)Oc1ccccc1C 195766278 TWMWZRUDJDOLDG-UHFFFAOYSA-N 456.614 6.972 50 30 JKGC COc1c(C(=O)Cl)cc2ccccc2c1Cc1c(OC)c(C(=O)Cl)cc2ccccc12 111909803 LFAUJRVUXMMOGY-UHFFFAOYSA-N 453.321 6.359 50 30 JKGC CCOC(=O)/C(C#N)=C/Nc1cc(C)c(OS(=O)(=O)c2cc(Cl)cc(Cl)c2)c(Cl)c1 2148946 YOKBCJRCXWYECZ-ZRDIBKRKSA-N 489.764 5.105 50 30 JKGC O=C(CCCCl)O/N=C1/C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(Cl)cc21 38194873 GZBLEHNLVULCIN-HKOYGPOVSA-N 460.144 5.460 50 30 JKGC O=C(CSC1CN(C(c2ccccc2)c2ccccc2)C1)N/N=C/c1ccc(Cl)cc1Cl 59846863 QCLREPBZQMKKMA-CCVNUDIWSA-N 484.452 5.651 50 30 JKGC Cc1ccc(-c2c(Br)n(CCCO[Si](C)(C)C(C)(C)C)c3ncnc(N)c23)cc1 196162644 VGTJTCPTXXDTEL-UHFFFAOYSA-N 475.507 6.163 50 30 JKGC N#C/C(=C(/C=C(\CC(=O)c1ccccc1)c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1 2597579 GEWGYCJSARAGGV-DVBZBPMPSA-N 470.528 7.386 50 30 JKGC COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C(=O)N/N=C/c1c(Cl)cccc1Cl 12368110 FJZZVADOOSPKTQ-KTZMUZOWSA-N 487.126 5.506 50 30 JKGC C=Cc1cn([C@H]2C[C@@H](O[Si](CC)(CC)CC)[C@@H](CO[Si](CC)(CC)CC)O2)c(=O)nc1O 1857524171 VGVPFKLQSXPYBP-NJDAHSKKSA-N 482.770 5.292 50 30 JKGC O=C(NN=Cc1nc2c(Cl)cc(C(F)(F)F)cn2c1-c1ccccc1)c1ccc(Cl)cc1 1082838533 JYAKTIIVILXHNK-UHFFFAOYSA-N 477.273 6.091 50 30 JKGC O=C(CSC1CN(C(c2ccccc2)c2ccccc2)C1)N/N=C/c1ccc(OC(F)(F)F)cc1 63598863 LSAIVPKWFUXNPN-FJEPWZHXSA-N 499.558 5.242 50 30 JKGC O=C1OC(=O)c2cc(Oc3ccc(-c4ccc(Oc5ccc6c(c5)C(=O)OC6=O)cc4)cc3)ccc21 100494408 XPPLXZKTJFEVNS-UHFFFAOYSA-N 478.412 5.559 50 30 JKGC Clc1ccc([C@]2(CBr)OC[C@@H](COc3ccc(-c4ccccc4)cc3)O2)c(Cl)c1 31350000 IJFQVWIAHXOHTM-NFBKMPQASA-N 494.212 6.703 50 30 JKGC Fc1ccc2c(c1)Sc1ccc(C(F)(F)F)cc1[C@@H]2CCCI 33609302 FXKLTDSAOBKIMJ-GFCCVEGCSA-N 452.254 6.656 50 30 JKGC Cc1cccc(O[Si](Oc2cccc(C)c2)(Oc2cccc(C)c2)Oc2cccc(C)c2)c1 195766281 RBFQPMLNHAHWCT-UHFFFAOYSA-N 456.614 6.972 50 30 JKGC O=C(NNc1ccc(Cl)c(Cl)c1)c1ccccc1NC(=O)c1cccnc1Oc1ccccc1 2144546 AMDACFUUHIMFTO-UHFFFAOYSA-N 493.350 6.190 50 30 JKGC Cc1c(C)c(C)c(CSc2nnc(/C(C#N)=C/c3ccccn3)n2-c2ccccc2)c(C)c1C 8629701 RBNJZPYNSHLCOJ-HZHRSRAPSA-N 465.626 6.561 50 30 JKGC CC(C)(C)C1=C(C#N)[C@H](c2cccs2)C(C#N)=C(NC(=O)NC(=O)c2c(F)cccc2Cl)O1 1048739 HGLXLXCWAONRCA-KRWDZBQOSA-N 484.940 5.353 50 30 JKGC COc1ccc([C@H]2C(C#N)=C(n3cccc3)OC3=C2C(=NOCc2ccc(F)cc2)CCC3)cc1 254569599 TXMBKANUAASHAB-SANMLTNESA-N 469.516 6.153 50 30 JKGC CC(C)(C)c1cc2nc(C(F)(F)F)cc(NNC(=O)Nc3ccc(OC(F)(F)F)cc3)n2n1 1039369 CXSXVILLNTVAEJ-UHFFFAOYSA-N 476.381 5.093 50 30 JKGC ClCCN(CCCl)c1ccc(CCCCCCNc2c3ccccc3nc3ccccc23)cc1 38140026 BOTVOSDEXKKBSU-UHFFFAOYSA-N 494.510 7.887 50 30 JKGC CCN(C[C@H](COc1ccccc1)OC(=O)Nc1ccccc1)c1ccc(C=C(C#N)C#N)c(C)c1 31490041 ZBZJWLWVYZLFJA-MUUNZHRXSA-N 480.568 5.948 50 30 JKGC C[S@@](=O)(=N/C=C(\C#N)C(=O)c1ccccc1)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 12367221 VGCMVZYDLIQUAJ-ITNCCAMPSA-N 464.930 5.306 50 30 JKGC CCOC(=O)c1c(CCl)nc(C)c(C(=O)OCc2ccccc2)c1-c1ccc(Cl)cc1Cl 34805293 MLAXTRGOAHHIDA-UHFFFAOYSA-N 492.786 6.636 50 30 JKGC CCCCCCCCC/C=C/CC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)NC(C)=O 195808795 SMIOUMBJWANLDB-GDTPZUHMSA-N 483.886 7.596 50 30 JKGC CCCCCCCCCCCC[C@@H](Oc1ccc(OC(C)=O)c(C(C)(C)C)c1)C(=O)Cl 100050669 CIKIBKBOYUJPFA-XMMPIXPASA-N 453.063 7.733 50 30 JKGC CCCC[C@@H](CC)C(=O)O[Si](C)(OC(=O)[C@H](CC)CCCC)OC(=O)[C@H](CC)CCCC 256090426 JOPQOJFZJSAFHO-YPAWHYETSA-N 472.739 6.834 50 30 JKGC Cc1cc(N(C)CCCCCCN(C)c2ccc(C=C(C#N)C#N)c(C)c2)ccc1C=C(C#N)C#N 111891853 YJXYEXVSERPXCI-UHFFFAOYSA-N 476.628 6.298 50 30 JKGC CCCCCCCCCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)C(=O)OC 195783793 IBDXNSNFZWQOOS-HHHXNRCGSA-N 470.855 9.592 50 30 JKGC N#C/C(=C\c1ccsc1Sc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 3138463 DVVKEFCCYPULIJ-WOJGMQOQSA-N 452.409 6.544 50 30 JKGC CCOC(=O)/C(C)=C/C=C/C(C)=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1 135874786 FFULNEKZLQVXCE-XXEZZAEJSA-N 455.558 5.992 50 30 JKGC CC(C)(C)C1=C(C#N)[C@@H](c2cccs2)C(C#N)=C(NC(=O)NC(=O)c2c(F)cccc2Cl)O1 1048738 HGLXLXCWAONRCA-QGZVFWFLSA-N 484.940 5.353 50 30 JKGC C[S@](=O)(=N/C=C(\C#N)C(=O)c1cccs1)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 1038788 JOYIXMCEYUBVPS-WYMAJWAKSA-N 470.959 5.368 50 30 JKGC CCCCN(CCCC)C(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=C(C#N)C#N 3137972 LWTHUPBUBZNRCQ-UHFFFAOYSA-N 473.489 5.375 50 30 JKGC CCCCCCCCCCCCCCCCCCCCCC[C@H](O[Si](C)(C)C)C(=O)OC 195783792 IBDXNSNFZWQOOS-MHZLTWQESA-N 470.855 9.592 50 30 JKGC C[C@H](NP(c1ccccc1)c1ccccc1)[C@H](C)NP(c1ccccc1)c1ccccc1 2572364 CWQVOKGGIVSYHN-ZEQRLZLVSA-N 456.510 5.038 50 30 JKGC Clc1ccc([C@]2(CBr)OC[C@H](COc3ccc(Br)cc3)O2)c(Cl)c1 31349994 IRAFXGAHTMFJLR-WMLDXEAASA-N 497.010 5.798 50 30 JKGC Nc1c(C(=O)N/N=C/c2ccc(Cl)cc2)sc2nnc(-c3ccccc3)c(-c3ccccc3)c12 8636618 QEBGPEUZUYNMDO-WKULSOCRSA-N 483.984 6.025 50 30 JKGC C[N+]1=C(/C=C/C=C2/N(CCCCCC(=O)NN)c3ccccc3C2(C)C)C(C)(C)c2ccccc21 230495069 YKAGMJMWZLUCFC-UHFFFAOYSA-O 471.669 5.481 50 30 JKGC CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C(=O)C=C4[C@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 504055428 TXGZJQLMVSIZEI-UCMGMSFCSA-N 491.672 6.291 50 30 JKGC C[SiH](C)O[Si](C)(C)CC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C 238790931 SSKWJIUBMQFONJ-UHFFFAOYSA-N 457.029 5.685 50 30 JKGC CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C(=O)C=C4[C@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2C1 504055423 TXGZJQLMVSIZEI-LOBXKEKESA-N 491.672 6.291 50 30 JKGC C1=C[C@H]2C[C@H]1[C@H](P(c1ccccc1)c1ccccc1)[C@H]2P(c1ccccc1)c1ccccc1 100059830 CDJHPMXMJUCLPA-FRGOEROOSA-N 462.513 6.195 50 30 JKGC in-vitro O=C1c2ccccc2OC2(CCCC2)[C@@]12OC1=C(SS2)C2(CCCC2)Oc2ccccc21 8430762 PBEUQVKHAAVDMI-AREMUKBSSA-N 464.608 6.756 50 30 JKGC O=C(NNC(=S)Nc1ccccc1C(F)(F)F)c1ccc(-c2ccc(Cl)cc2)s1 1040393 VGRMLIRBUISFKE-UHFFFAOYSA-N 455.914 5.719 50 30 JKGC CSc1sc(C(=O)NNC(=O)c2ccc(Cl)cc2)c2c1C1(CCC2)SCCS1 2156897 JSYDQAFQRHCINR-UHFFFAOYSA-N 471.094 5.167 50 30 JKGC O=C(COc1ccccc1SCc1ccc(Cl)cc1)NNC(=O)c1ccccc1Cl 1038389 AOLSGUIEIZUVKW-UHFFFAOYSA-N 461.370 5.126 50 30 JKGC CC[C@H]1C=Cn2c(=O)oc3c4ccccc4c(OC)c4c(CO[Si](C)(C)C(C)(C)C)cc1c2c43 195860248 IVZJJYGFOKYNGO-KRWDZBQOSA-N 475.661 7.409 50 30 JKGC O=C(CN1c2ccccc2Sc2ccccc21)NNC(=O)Nc1ccc(Cl)c(Cl)c1 1033681 WLFCQEUSGGGOAK-UHFFFAOYSA-N 459.358 5.449 50 30 JKGC CCCCCN(CCCCC)C(=S)SSC(=S)N(CCCCC)CCCCC 31308351 HDKVJYLPNIUCJJ-UHFFFAOYSA-N 464.876 8.302 50 30 JKGC Cc1cc(C(=O)N/N=C/c2c(Cl)cccc2Cl)nn1-c1c(Cl)cc(Cl)cc1Cl 3119803 UXHGJQMLQXKFKF-KTZMUZOWSA-N 476.578 6.212 50 30 JKGC Clc1ccc([C@]2(CBr)OC[C@@H](COc3ccc(Br)cc3)O2)c(Cl)c1 31349989 IRAFXGAHTMFJLR-RHSMWYFYSA-N 497.010 5.798 50 30 JKGC CC(C)=CCCCCCC[C@@H]1[C@H](O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1CC=C(C)C 195793410 RZDOPDZMBDSQRN-QUMGSSFMSA-N 452.872 8.726 50 30 JKGC CN(C)c1ccc(C=C2CCC[C@@H]3C2=NN(C(=O)CCl)[C@H]3c2ccc(N(C)C)cc2)cc1 2265352388 SRRBJGATPDYNQA-BVAGGSTKSA-N 451.014 5.180 50 30 JKGC CCC(=C(c1ccc(OCCCl)cc1)c1ccc(O[Si](C)(C)C(C)(C)C)cc1)c1ccccc1 2265328763 ODAPRONGKJOXCU-UHFFFAOYSA-N 493.163 9.057 50 30 JKGC N#C/C(=C\c1ccc(C(F)(F)F)cc1)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 2163142 BJKCXFBGZPFNHL-LFIBNONCSA-N 478.348 7.489 50 30 JKGC CC(C)[Si](O[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H](O)[C@@H]1c1ccc(O)cc1)(C(C)C)C(C)C 204180078 LFWGXIVKBPLQMD-VJGNERBWSA-N 499.724 6.050 50 30 JKGC Cc1ccc(C)n1-c1ccc(C(=O)NNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 1043429 SDBIVGGOTSIVKT-UHFFFAOYSA-N 469.385 5.207 50 30 JKGC CCCCN(CCOC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc(C=C(C#N)C#N)c(C)c1 31350020 YCNGUBLHXKRMKK-UHFFFAOYSA-N 471.388 6.588 50 30 JKGC N#C/C(=C\c1ccc(C(F)(F)F)cc1)C(=O)c1cc(-c2ccccc2)c(C(F)(F)F)s1 12369037 XJDDNQRIADJNRW-XNTDXEJSSA-N 451.391 7.243 50 30 JKGC C/C(CC(=O)Nc1ccccc1-c1ccccc1)=N\NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1 101158384 OAZYKEDHJANUPL-CVKSISIWSA-N 450.882 5.050 50 30 JKGC c1ccc(P(=NN=C2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccccc2)cc1 105206410 FERIXKJPTSBLSL-UHFFFAOYSA-N 454.513 6.597 50 30 JKGC CC(C)(C)OC(=O)N1C[C@@](C)(CO[Si](C)(C)C(C)(C)C)c2cc(Br)cc(C(N)=O)c21 952958988 AUDPTOMXPRNFHH-QFIPXVFZSA-N 499.522 5.583 50 30 JKGC CCCCCCCCC/C=C/CC/C=C/[C@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)NC(C)=O 195808794 SMIOUMBJWANLDB-RKFVFOHTSA-N 483.886 7.596 50 30 JKGC Oc1ccccc1C=Nc1ccccc1SSc1ccccc1N=Cc1ccccc1O 254294504 OUHYXWHJDDKIAZ-UHFFFAOYSA-N 456.592 7.398 50 30 JKGC Nc1c(C(=O)N/N=C/c2ccc(Cl)cc2)oc2nc(-c3ccccc3)cc(-c3ccccc3)c12 8636640 ZSQPOEHEGYJDAB-OKCVXOCRSA-N 466.928 6.161 50 30 JKGC CCCCCCC(C)(C)c1cc2c(c(O[Si](C)(C)C(C)(C)C)c1)[C@@H]1CC(C=O)=CC[C@H]1C(C)(C)O2 256299318 IQKMVMHPTGLKGB-JWQCQUIFSA-N 498.824 9.109 50 30 JKGC Clc1c(Cl)c(Cl)c(OC[C@H](Br)CBr)c(Cl)c1Cl 111874743 ICFSXGHJHAOHRV-GSVOUGTGSA-N 466.211 6.491 50 30 JKGC CCN(CCCCCCN(C)c1ccc(C=C(C#N)C#N)c(C)c1)c1ccc(C=C(C#N)C#N)c(C)c1 111891846 ULWSOHSPXPGMRN-UHFFFAOYSA-N 490.655 6.688 50 30 JKGC C[C@H](Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)NNc1cnc2ccccc2n1 12369340 GSTNYLAFRQIPQZ-HNNXBMFYSA-N 468.435 5.352 50 30 JKGC CC(C)(C)c1ccc(/C=N/NC(=O)CSC2CN(C(c3ccccc3)c3ccccc3)C2)cc1 63598864 UKOITLVCLMJEAZ-UXHLAJHPSA-N 471.670 5.641 50 30 JKGC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)N/N=C/c1c(C)c(C)c(C)c(C)c1C 12369556 KJOPPNVQXLTMHY-NSKAYECMSA-N 459.377 6.655 50 30 JKGC Clc1ccc([C@]2(CBr)OC[C@H](COc3ccc(-c4ccccc4)cc3)O2)c(Cl)c1 31350006 IJFQVWIAHXOHTM-NZQKXSOJSA-N 494.212 6.703 50 30 JKGC CCCCCCCCCCCCOP(=O)(Cl)OCCCCCCCCCCCC 80273875 JVDAQRSNKWBATO-UHFFFAOYSA-N 453.088 10.208 50 30 JKGC CC(=NNC(=O)c1sc2ccccc2c1Cl)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1 254519159 RDEANYXUWNBWEP-UHFFFAOYSA-N 491.956 5.690 50 30 JKGC CC(C)(C)c1ccc(C(=O)NNC(=O)c2ccc(CSc3ccc(C(F)(F)F)cn3)o2)cc1 1038750 NQXFBHXIXARJKK-UHFFFAOYSA-N 477.508 5.358 50 30 JKGC N#C/C(=C1/SC=C(c2ccc(-c3ccccc3)cc2)N1c1ccccc1)c1nc2ccccc2[nH]1 8636637 QEINNDOGMQCMFX-JVCXMKTPSA-N 468.585 7.674 50 30 JKGC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCl 59231943 NSPRLRIWTSAZOP-UHFFFAOYSA-N 457.271 12.168 50 30 JKGC COCCCNC(=O)/C(C#N)=C(/Nc1ccc(F)cc1)SCc1c(C)c(C)c(C)c(C)c1C 3161818 WRLVUVUPDBVWBF-RWEWTDSWSA-N 469.626 5.601 50 30 JKGC Clc1ccc(-c2ccc(/C(=C\CBr)c3ccc(Br)cc3)cc2)cc1 111906602 VWVOZAJMMXTKPT-FYJGNVAPSA-N 462.612 7.596 50 30 JKGC CC(C)[Si](O[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H](O)[C@H]1c1ccc(O)cc1)(C(C)C)C(C)C 255985088 LFWGXIVKBPLQMD-ZONZVBGPSA-N 499.724 6.050 50 30 JKGC Cc1c(C)c(C)c(CSCC(=O)NNC(=S)Nc2cccc(C(F)(F)F)c2)c(C)c1C 8618024 QFVVIJYEMOKYBK-UHFFFAOYSA-N 469.598 5.499 50 30 JKGC COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@@](O)(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 584907053 QEMOPFOPYCIEDF-BQMDMTLFSA-N 492.773 5.954 50 30 JKGC CS/C(Nc1ccc(Cl)cc1)=C(/C#N)C(=O)c1cc(-c2ccccc2)c(C(F)(F)F)s1 12369048 WBGGFTULEMHVBM-FXBPSFAMSA-N 478.948 7.480 50 30 JKGC Cc1ccc(Pc2ccccc2-c2ccccc2P(c2ccc(C)cc2)c2ccc(C)cc2)cc1 100252836 BBFIKLNJESMGRY-UHFFFAOYSA-N 488.551 6.666 50 30 JKGC CC(C)CCOC(=O)NC(C(F)(F)F)(C(F)(F)F)P(=O)(c1ccccc1)c1ccccc1 95828171 RXYZJSFQYLLONF-UHFFFAOYSA-N 481.373 5.594 50 30 JKGC COc1cccc(/C=N/NC(=O)c2oc3nc(-c4ccccc4)cc(-c4ccco4)c3c2N)c1 1035480 WIQCBSIIYWNPPE-RWPZCVJISA-N 452.470 5.110 50 30 JKGC O=C(F)[C@@](F)(OC(F)(F)[C@](F)(Oc1c(F)c(F)c(F)c(F)c1F)C(F)(F)F)C(F)(F)F 100427345 BTMPGBKXGNLFBU-RKDXNWHRSA-N 496.097 5.323 50 30 JKGC C[C@@H](Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)NNc1cnc2ccccc2n1 12369341 GSTNYLAFRQIPQZ-OAHLLOKOSA-N 468.435 5.352 50 30 JKGC Clc1c(Cl)c(Cl)c(OC[C@@H](Br)CBr)c(Cl)c1Cl 111874746 ICFSXGHJHAOHRV-VKHMYHEASA-N 466.211 6.491 50 30 JKGC O=C(NN=Cc1ccc(OCCCF)cc1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F 13142539 UXEPHHLMWNZPJU-UHFFFAOYSA-N 496.379 5.071 50 30 JKGC O=c1ccc2ccc(OCCCCCl)cc2n1CCCCOc1ccc2ccc(O)nc2c1 536953130 WBJYQGGOMQBPCL-UHFFFAOYSA-N 466.965 5.512 50 30 JKGC COc1cc2cc(C(=O)N3C[C@H](CCl)c4c3cc(O)c3ccccc43)[nH]c2c(OC)c1OC 1860384 NRHDGIYFJJUFKN-AWEZNQCLSA-N 466.921 5.035 50 30 JKGC N#C/C(=C\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1Cl 2158308 QIOSIKFRRAOTCM-UKTHLTGXSA-N 454.779 5.628 50 30 JKGC Cc1cccc(C(O)(C(=O)N/N=C/c2cc3ccccc3nc2N2CCCCC2)c2cccc(C)c2)c1 39929532 WYGJNBGDZLUSEY-RUMWWMSVSA-N 492.623 5.228 50 30 JKGC O=C(COc1ccc(Cl)cc1Cl)NN=Cc1cc([N+](=O)[O-])ccc1Sc1ccccc1 252616989 KJZFNCCVWLCDHI-UHFFFAOYSA-N 476.341 5.582 50 30 JKGC N#C/C(=C1/SC=C(c2ccc(Br)cc2)N1c1ccccc1)c1nc2ccccc2[nH]1 8636636 OLTLYUCQNANLDP-CLCOLTQESA-N 471.383 6.770 50 30 JKGC CSc1sc(C(=O)N/N=C/c2ccc(Cl)cc2)c2c1C1(CCC2)SCCS1 2141708 JQSSLUOKYMXXFC-SRZZPIQSSA-N 455.095 5.856 50 30 JKGC N#CC(/N=C/c1cc(Cl)cc(Cl)c1O)=C(C#N)/N=C/c1cc(Cl)cc(Cl)c1O 1048161 BDTLTMZQHICIIY-FHIYPCAJSA-N 454.100 5.508 50 30 JKGC O=C(NNc1ccccc1)c1cc(Cl)ccc1NC(=O)c1cccnc1Oc1ccccc1 1040741 KVUZSUOFRIRKRQ-UHFFFAOYSA-N 458.905 5.537 50 30 JKGC C[Si](C)(C)Oc1ccc2c(c1)c(CCN([Si](C)(C)C)[Si](C)(C)C)cn2[Si](C)(C)C 195777640 KWVBUSCZQIKEBD-UHFFFAOYSA-N 464.951 7.052 50 30 JKGC CN(C)c1ccc(C=C2CCC[C@H]3C2=NN(C(=O)CCl)[C@@H]3c2ccc(N(C)C)cc2)cc1 2265352389 SRRBJGATPDYNQA-JYFHCDHNSA-N 451.014 5.180 50 30 JKGC CCCCCCCCC(=O)OOC(C)(C)CCC(C)(C)OOC(=O)CCCCCCCC 100057440 QJRGOYGWWVYKGX-UHFFFAOYSA-N 458.680 7.775 50 30 JKGC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NNc1c(Cl)cc(Cl)cc1Cl 3119796 CFXOFIBZICVBHH-UHFFFAOYSA-N 465.551 6.674 50 30 JKGC N#C/C(=C\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1 3126555 CWGNUWDVBOIFML-OQLLNIDSSA-N 454.779 5.628 50 30 JKGC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)N/N=C/c1c(Cl)cccc1Cl 3126906 GQHHNQKFVNGVOW-LIMNOBDPSA-N 458.132 6.419 50 30 JKGC C=CCOC(=O)N1c2cc(O)c(OC)cc2C(=O)N2C=C(C)C[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C 217582464 GQLNVCDDBLGRFD-AVRDEDQJSA-N 474.630 5.010 50 30 JKGC COc1cccc(Pc2cc(C)cc(C)c2)c1-c1c(OC)cccc1Pc1cc(C)cc(C)c1 1976182368 GUWZSCGYRDGKDT-UHFFFAOYSA-N 486.532 5.863 50 30 JKGC O=C(NNC(=O)[C@@H]1C2CCN(CC2)[C@H]1SCc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl 42784394 RSKTWJCZOPXYMA-UGKGYDQZSA-N 498.863 5.009 50 30 JKGC CN(/N=C(/CBr)c1ccc(Br)cc1)C(=S)Nc1ccc(F)cc1 33376701 CRVMGKAWRXYGBT-QNGOZBTKSA-N 459.182 5.016 50 30 JKGC CCN(CCC(=O)NCCCl)c1ccc(/N=N/c2snc3ccc([N+](=O)[O-])cc23)cc1 103833012 UDSMBLVBRYEGJY-WCWDXBQESA-N 460.947 5.191 50 30 JKGC Cc1ccc(C(=O)Nc2ccccc2C(=O)CBr)cc1N(CCCl)CCCl 1842409 IMTHQAPPDFRUAL-UHFFFAOYSA-N 472.210 5.109 50 30 JKGC O=C(NNC(=O)c1ccc(Oc2ccc(C3SCCS3)cc2)o1)c1ccc(Cl)cc1 1047566 WBXRTHOMCJZVKS-UHFFFAOYSA-N 460.964 5.279 50 30 JKGC CC(=O)NN(C)c1ccc(C(F)(F)F)cc1NC(=S)Nc1cc(Cl)ccc1Cl 1036295 HGCMNZNAURPNOV-UHFFFAOYSA-N 451.301 5.308 50 30 JKGC Cc1ccc2ccccc2c1-c1c(CP(c2ccccc2)c2ccccc2)ccc2ccccc12 59301002 JKNVWQAMGWXTBP-UHFFFAOYSA-N 466.564 8.601 50 30 JKGC O=C(COc1ccccc1SCc1ccc(Cl)cc1)NNC(=O)c1cccc(C(F)(F)F)c1 2156774 CTHFEQURMFRYPT-UHFFFAOYSA-N 494.922 5.491 50 30 JKGC O=C(CSSCC(=O)NCC12CC3CC(CC(C3)C1)C2)NCC12CC3CC(CC(C3)C1)C2 223474349 KGNCZAFKNGTAHJ-UHFFFAOYSA-N 476.752 5.033 50 30 JKGC O=C(O/N=C1/C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(Cl)cc21)C(Cl)Cl 100389304 KGSXWPRWQYGBLW-OEAKJJBVSA-N 466.535 5.245 50 30 JKGC Br[C@@H]1c2c(c(-c3ccccc3)c3ccccc3c2-c2ccccc2)[C@H]1Br 2187108 NGHBLUNTZGEMET-DNQXCXABSA-N 464.200 8.059 50 30 JKGC N#C/C(=C\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)Cc1ccc(Cl)cc1 2149168 XLGVGEWLXZCBCH-CXUHLZMHSA-N 468.806 5.769 50 30 JKGC COc1ccc([C@H]2C(C#N)=C(n3cccc3)OC3=C2C(=NOCc2ccc(C)cc2)CCC3)cc1 254749746 DULFTBLUJGZPJZ-MHZLTWQESA-N 465.553 6.322 50 30 JKGC CC(C)[Si](O[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H](O)[C@@H]1c1ccc(O)cc1)(C(C)C)C(C)C 204180104 LFWGXIVKBPLQMD-PFBJBMPXSA-N 499.724 6.050 50 30 JKGC CCCCCCCCCCCCCCCCCCNC(=O)NCCC[N+](C)(C)C[C@H](O)CCl 111905268 JNMQRCLRQYNZQJ-AREMUKBSSA-O 491.225 6.613 50 30 JKGC Br[C@H]1c2c(c(-c3ccccc3)c3ccccc3c2-c2ccccc2)[C@@H]1Br 2187109 NGHBLUNTZGEMET-ZEQRLZLVSA-N 464.200 8.059 50 30 JKGC Nc1c(C(=O)N/N=C/c2ccccc2)oc2nc(-c3ccc(Cl)cc3)cc(-c3ccccc3)c12 8636639 XQTQIPWPPFQASF-OKCVXOCRSA-N 466.928 6.161 50 30 JKGC Cc1c(NC(=O)NNc2ccc(OC(F)(F)F)cc2)sc2nc(-c3ccc(Cl)cc3)nn12 1035747 CQHURCQTKQZLDP-UHFFFAOYSA-N 482.875 5.467 50 30 JKGC N#C/C(=C\c1ccc(C(F)(F)F)cc1)c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1 2152924 JHUBCUMULRYVFV-GHRIWEEISA-N 483.898 7.857 50 30 JKGC O=C(CSC1CN(C(c2ccccc2)c2ccccc2)C1)N/N=C/c1cccc(C(F)(F)F)c1 63598862 VKZCZMXWMARBNA-FJEPWZHXSA-N 483.559 5.363 50 30 JKGC O=C(NN=C1SCC(=O)N1c1ccccc1)c1nc(-c2ccccc2)sc1-c1ccccc1 254712783 IZXGDYVDVIZEQB-UHFFFAOYSA-N 470.579 5.258 50 30 JKGC O=C1c2ccccc2OC2(CCCC2)[C@]12OC1=C(SS2)C2(CCCC2)Oc2ccccc21 8430761 PBEUQVKHAAVDMI-SANMLTNESA-N 464.608 6.756 50 30 JKGC CC(C)CCCCCC(=O)OOC(C)(C)CCC(C)(C)OOC(=O)CCCCCC(C)C 100236274 YFCKFSHPDAWAAH-UHFFFAOYSA-N 458.680 7.486 50 30 JKGC CCCCCCCCCCCCCCCCCCNC(=O)NCCC[N+](C)(C)C[C@@H](O)CCl 111905273 JNMQRCLRQYNZQJ-SANMLTNESA-O 491.225 6.613 50 30 JKGC COCOc1ccc(C=O)cc1O[C@H]1C(CCN=[N+]=[N-])=CCC[C@@H]1O[Si](C)(C)C(C)(C)C 2265351732 JSVOMEKNICCJJI-UNMCSNQZSA-N 461.635 6.040 50 30 JKGC BrCC[C@@H](c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1 200054603 PTLAKWJSIYCGKE-MHZLTWQESA-N 460.375 6.507 50 30 JKGC BrCc1ccc2c(c1)nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1 38992453 XVDDNNDZTLKWQD-UHFFFAOYSA-N 454.371 6.166 50 30 JKGC C[S@@](=O)(=N/C=C(\C#N)C(=O)c1ccc(Cl)cc1)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 12367217 YNUHYJGSHKMVJQ-IGNJHROXSA-N 499.375 5.960 50 30 JKGC CC(C)(C)OC(=O)Nc1ccc2cc(C(=O)N3C[C@H](CCl)c4c3cc(O)c3ccccc43)[nH]c2c1 575440314 IVUIPHKZPNUXGG-INIZCTEOSA-N 491.975 6.357 50 30 JKGC O=C(NNC(=O)[C@H]1C2CCN(CC2)[C@H]1SCc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl 42784396 RSKTWJCZOPXYMA-KNQAVFIVSA-N 498.863 5.009 50 30 JKGC O=C(NC(=O)c1c(F)cccc1Cl)NN(Cc1c(F)cccc1Cl)c1ccccc1 2162797 WKXPOIICDAAUDW-UHFFFAOYSA-N 450.272 5.333 50 30 JKGC COC(=O)c1c(C(C)C)nc(C(C)C)c(CO[Si](C)(C)C(C)(C)C)c1-c1ccc(F)cc1 198043777 XLTRCCKIXXCAKM-UHFFFAOYSA-N 459.678 7.443 50 30 JKGC Br[C@H]1c2c(c(-c3ccccc3)c3ccccc3c2-c2ccccc2)[C@H]1Br 2187107 NGHBLUNTZGEMET-PSWAGMNNSA-N 464.200 8.059 50 30 JKGC CCN(C[C@@H](COc1ccccc1)OC(=O)Nc1ccccc1)c1ccc(C=C(C#N)C#N)c(C)c1 31490039 ZBZJWLWVYZLFJA-NDEPHWFRSA-N 480.568 5.948 50 30 JKGC COc1cc(C=NNC(=O)c2ccc(C(F)(F)F)cc2)ccc1OCc1cccc(C(F)(F)F)c1 254814495 MGSZOSJTJPTQKK-UHFFFAOYSA-N 496.407 6.076 50 30 JKGC CCCCCC(P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1 114403542 BNUOYBPNRZNRJL-UHFFFAOYSA-N 454.534 7.159 50 30 JKGC CCOc1cc(CC(=O)N[C@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1COO 238791411 HXINUEBNICXUPN-XMMPIXPASA-N 454.611 5.511 50 30 JKGC in-vitro N#C/C(=C\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)c1ccc2ccccc2c1 2158512 YMXVKBJVTVJGIL-XDHOZWIPSA-N 470.394 6.128 50 30 JKGC CCCCCCOc1ccc(CCC(=O)OC(=O)CCc2ccc(OCCCCCC)cc2)cc1 111903907 KTQVDAHKSPSSLP-UHFFFAOYSA-N 482.661 7.240 50 30 JKGC CCCCCCCCCCCCCC(=O)NCCNNC(=O)CCCCCCCCCCCCC 141651670 ISVRJNDXFMTAAM-UHFFFAOYSA-N 495.837 8.126 50 30 JKGC COc1cccc(Pc2ccc(C)cc2)c1-c1c(OC)cccc1Pc1ccc(C)cc1 197021281 QDMBYBRZWBGXGB-UHFFFAOYSA-N 458.478 5.246 50 30 JKGC CC[C@@H]1C=Cn2c(=O)oc3c4ccccc4c(OC)c4c(CO[Si](C)(C)C(C)(C)C)cc1c2c43 195860240 IVZJJYGFOKYNGO-QGZVFWFLSA-N 475.661 7.409 50 30 JKGC N#C/C(=C/c1ccccc1OCc1c(Cl)cccc1Cl)C(=O)c1cccc(C(F)(F)F)c1 12367187 QHIDFABLBQKAJK-BOPFTXTBSA-N 476.281 7.381 50 30 JKGC CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 195750689 CBVJJGRSRFXUPK-OCBUSCMESA-N 458.847 9.248 50 30 JKGC Clc1ccc(-c2ccc(/C(=C/CBr)c3ccc(Br)cc3)cc2)cc1 111906605 VWVOZAJMMXTKPT-BKUYFWCQSA-N 462.612 7.596 50 30 JKGC Nc1c(C(=O)NNC(=S)Nc2ccccc2)sc2nnc(-c3ccccc3)c(-c3ccccc3)c12 8636722 JIUWSVBWDIEVMP-UHFFFAOYSA-N 496.621 5.239 50 30 JKGC CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@@H]4[C@@H](C)/C=C/[C@@H](C)C(C)C)C3=C[C@@H](Cl)[C@]2(O)C1 97977280 JIXRSUPPSOBQSS-ALMRFEIVSA-N 491.156 7.314 50 30 JKGC in-vitro N#C/C(=C\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1ccc(OC(F)(F)F)cc1 2157155 MSFJPHHRHKWXJM-PKNBQFBNSA-N 468.275 6.325 50 30 JKGC Cc1nn(-c2ccccc2)nc1C(=O)Oc1ccc(/C(C#N)=C/c2ccc(C(F)(F)F)cc2)cc1 2163146 NVCNRAXYAQUTMW-HMMYKYKNSA-N 474.442 5.878 50 30 JKGC Cc1ccc(COc2ccc(C(=O)NN=Cc3ccccc3Oc3cc(C)cc(C)c3)cc2)cc1 254624593 NHFFNGWTYZUIDT-UHFFFAOYSA-N 464.565 6.747 50 30 JKGC COc1ccc([C@@H]2C(C#N)=C(n3cccc3)OC3=C2C(=NOCc2ccc(C)cc2)CCC3)cc1 254749744 DULFTBLUJGZPJZ-HHHXNRCGSA-N 465.553 6.322 50 30 JKGC C[S@@](=O)(=N/C=C(\C#N)C(=O)c1cccs1)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 12367225 JOYIXMCEYUBVPS-NAHLLPGTSA-N 470.959 5.368 50 30 JKGC Clc1ccc([C@@]2(CBr)OC[C@@H](COc3ccc(-c4ccccc4)cc3)O2)c(Cl)c1 31349997 IJFQVWIAHXOHTM-OFNKIYASSA-N 494.212 6.703 50 30 JKGC C/C(CC(C)C)=N\O[Si](O/N=C(\C)CC(C)C)(O/N=C(\C)CC(C)C)O/N=C(\C)CC(C)C 198720002 HSOQMKFKSDAYLR-OBCUGYALSA-N 484.758 7.176 50 30 JKGC CCCCCCCC[C@@H](Cl)[C@@H](Cl)CCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)O 103824460 AZCXHZWXALPJBY-QYZOEREBSA-N 468.462 5.727 50 30 JKGC