smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCOCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(OC(F)F)c(OC)c2)c(=O)n1CCN1CCOCC1 514296063 FPEXZRAHJVVDCR-UHFFFAOYSA-N 566.627 0.898 30 20 KCED CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(OC(F)F)cc3)c(=O)n2CCN2CCOCC2)CC1 514381905 WYPOOKQZUZGVPI-UHFFFAOYSA-N 547.628 0.511 30 20 KCED N#Cc1ccccc1S(=O)(=O)N1CCN(CCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1 514401897 BDGIPYYLCDFOOS-UHFFFAOYSA-N 505.622 0.261 30 20 KCED CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(F)c(F)c3)c(=O)n2CCN2CCOCC2)CC1 514296075 FYOPYMODPFAGGH-UHFFFAOYSA-N 517.602 0.187 30 20 KCED CCOCCCn1c(=C(C#N)C(=O)NCCN2CCOCC2)sc(=Cc2ccc(OC)c(C)c2)c1=O 514392532 XNLZTIJMDRFWHY-UHFFFAOYSA-N 514.648 0.605 30 20 KCED CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCCNc1ncccc1C#N 917156219 DFEFYJYWEQBAPC-KRWDZBQOSA-N 500.002 0.917 30 20 KCED CC(C)c1ccc(C=c2sc(=C(C#N)C(=O)NCCN3CCOCC3)n(CCN3CCOCC3)c2=O)cc1 514297735 RLSCYBITUFSLAQ-UHFFFAOYSA-N 539.702 0.317 30 20 KCED CCOCCCNC(=O)C(C#N)=c1sc(=Cc2ccc([N+](=O)[O-])cc2)c(=O)n1CCCC(=O)OC 514383496 KDQFJGFOGFKTNR-UHFFFAOYSA-N 502.549 0.817 30 20 KCED N#CC(C(=O)N1CCOCC1)=c1sc(=Cc2ccccc2C(F)(F)F)c(=O)n1CCN1CCOCC1 514296519 IJLABXGMFWQQMM-UHFFFAOYSA-N 522.549 0.623 30 20 KCED CCOCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(OC)cc2)c(=O)n1CCN1CCOCC1 514381693 OCXZJRJSBJBEOT-UHFFFAOYSA-N 500.621 0.296 30 20 KCED COc1cccc(C=c2sc(=C(C#N)C(=O)NCCN3CCOCC3)n(CC(C)C)c2=O)c1OC 514405191 RCTVMDWXPSBMGK-UHFFFAOYSA-N 500.621 0.534 30 20 KCED COc1cc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(C[C@@H]3CCCO3)c2=O)cc(Br)c1O 514381979 YHKVMLDUAGVXQV-HNNXBMFYSA-N 550.431 0.927 30 20 KCED CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2[C@H](C(=O)O)C(C[n+]3ccccc3)=CS[C@H]12)c1csc(N)n1)C(=O)O 72130587 LRKHKETXQNDOKF-KRHGNFGTSA-O 547.595 0.034 30 20 KCED in-vitro CCOCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(OC)c(OC)c2)c(=O)n1CCN1CCOCC1 514297803 SJVLICFDFNMDCI-UHFFFAOYSA-N 530.647 0.305 30 20 KCED COCCCNC(=O)C(C#N)=c1sc(=Cc2c(F)cccc2Cl)c(=O)n1CCN1CCOCC1 514298301 ZUTNIIZNSMUYOX-UHFFFAOYSA-N 509.003 0.690 30 20 KCED COc1ccc(C=c2sc(=C(C#N)C(=O)N3CCCC3)n(CCN3CCOCC3)c2=O)c(OC)c1OC 514381742 QHDKKDLWNMKGSU-UHFFFAOYSA-N 528.631 0.393 30 20 KCED COc1ccc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(C[C@H]3CCCO3)c2=O)c(OC)c1OC 514298266 YMBURGFUKDMLIP-QGZVFWFLSA-N 515.588 0.476 30 20 KCED C#CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC#C 1857791728 BTLUDNMRQXMTCO-UHFFFAOYSA-N 578.696 0.452 30 20 KCED O=Cc1ccc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)ON2C(=O)CCC2=O)cc1 2332239849 NPOUHTRTZCWUMU-UHFFFAOYSA-N 846.921 0.425 30 20 KCED C#CCOC(=O)CCC(=O)OC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(CCOC(=O)C(C)(C)Br)C(=O)[C@H]12 1848350027 UNFMCICUVQNGCW-DAAPVNGYSA-N 526.336 0.512 30 20 KCED CSc1ccc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(CCN3CCOCC3)c2=O)cc1 514405207 RWAWUUGQCDDWST-UHFFFAOYSA-N 500.646 0.326 30 20 KCED COc1ccc(Br)cc1C=c1sc(=C(C#N)C(=O)NC2CC2)n(CCN2CCOCC2)c1=O 514295511 BXTPAXZZRXXTPL-UHFFFAOYSA-N 533.448 0.795 30 20 KCED COC(=O)c1ccc(C=c2sc(=C(C#N)C(=O)NCCc3ccc(OC)c(OC)c3)n(CCN3CCOCC3)c2=O)cc1 514296825 KURFWMDEZVJGGV-UHFFFAOYSA-N 606.701 0.908 30 20 KCED C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)NCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O 2069406867 JWHMGEZINQQWSX-ZWKOTPCHSA-N 514.576 0.170 30 20 KCED N#CC(C(=O)N1CCOCC1)=c1sc(=Cc2cccc(C(F)(F)F)c2)c(=O)n1CCN1CCOCC1 514381625 LQJGMMDBQCNQCV-UHFFFAOYSA-N 522.549 0.623 30 20 KCED CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)cc2)CC1 514385138 ZLYDSSIKBGFSML-UHFFFAOYSA-N 545.643 0.558 30 20 KCED Cc1cc(C)c(C=c2sc(=C(C#N)C(=O)NCCN3CCOCC3)n(CCN3CCOCC3)c2=O)c(C)c1 514381987 YHMUWDFQSPIEQH-UHFFFAOYSA-N 539.702 0.119 30 20 KCED O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCS)ON1C(=O)CCC1=O 514278364 VAFJMGGYNUTARY-UHFFFAOYSA-N 555.643 0.046 30 20 KCED CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(C(=O)OC)cc3)c(=O)n2C[C@H]2CCCO2)CC1 514381606 KVYZWBIZCFAPSD-HXUWFJFHSA-N 510.616 0.543 30 20 KCED COCCNC(=O)C(C#N)=c1sc(=Cc2cc(Br)c(O)c(OC)c2)c(=O)n1C[C@H]1CCCO1 514297825 SOOXXIAWDGILRO-CQSZACIVSA-N 538.420 0.831 30 20 KCED COc1cc(C=c2sc(=C(C#N)C(=O)NC(C)C)n(CCN3CCOCC3)c2=O)cc(OC)c1OC 514402539 BZNQXGKUNMZAAK-UHFFFAOYSA-N 516.620 0.295 30 20 KCED CCOc1ccc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(CCN3CCOCC3)c2=O)cc1OC 514297029 MIOODFZDDVKSTP-UHFFFAOYSA-N 528.631 0.011 30 20 KCED O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCS 2332239858 PIOGVEKDXXPALU-ZJOUEHCJSA-N 523.718 0.841 30 20 KCED COc1cc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(CCN3CCOCC3)c2=O)cc(Br)c1O 514402764 MVFTZTCPNPATFH-UHFFFAOYSA-N 579.473 0.081 30 20 KCED CCOCCCn1c(=C(C#N)C(=O)NCCN2CCOCC2)sc(=Cc2cc(Br)c(O)c(OC)c2)c1=O 514381948 XWWKWEUIFIKVHO-UHFFFAOYSA-N 595.516 0.765 30 20 KCED COCCNC(=O)C(C#N)=c1sc(=Cc2ccccc2Br)c(=O)n1CCN1CCOCC1 514381957 XYTQYSWAFLBWOU-UHFFFAOYSA-N 521.437 0.270 30 20 KCED C#CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O 2048532629 WEUITYPMLQTCEG-UHFFFAOYSA-N 568.657 0.277 30 20 KCED COCCNC(=O)C(C#N)=c1sc(=Cc2ccc(Cl)cc2Cl)c(=O)n1CCN1CCOCC1 514296086 GCJMZJYTHIZJMZ-UHFFFAOYSA-N 511.431 0.814 30 20 KCED CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc4ncccc4c3)c(=O)n2CCN2CCOCC2)CC1 514297826 SPBDLDVUNPGJIH-UHFFFAOYSA-N 532.670 0.457 30 20 KCED COCCNC(=O)C(C#N)=c1sc(=Cc2c(Cl)cccc2Cl)c(=O)n1CCN1CCOCC1 514297089 NEYYIGAZJOOOEH-UHFFFAOYSA-N 511.431 0.814 30 20 KCED C#CCOC(=O)CCC(=O)OC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(CCOC(=O)C(C)(C)Br)C(=O)[C@H]12 1848350026 UNFMCICUVQNGCW-AYBUPXMNSA-N 526.336 0.512 30 20 KCED CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(C(=O)OC)cc3)c(=O)n2C[C@@H]2CCCO2)CC1 514381605 KVYZWBIZCFAPSD-FQEVSTJZSA-N 510.616 0.543 30 20 KCED CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(C)cc3C)c(=O)n2CCN2CCOCC2)CC1 514381688 NXSRUZMFNACUPG-UHFFFAOYSA-N 509.676 0.526 30 20 KCED CN1CC[C@@H]2C(c3ccc(S(=O)(=O)N(C)C)cc3)=CC3=C(NC(=O)/C3=N\O[C@H]3CCOC3=O)[C@@H]2C1 245219561 QEHGCQJLOZOLSS-AHRSYUTCSA-N 500.577 0.974 30 20 KCED CCOCCCn1c(=C(C#N)C(=O)NCCN2CCOCC2)sc(=Cc2ccc(C(=O)OC)cc2)c1=O 514380988 UUMZYTDUQOHBNY-UHFFFAOYSA-N 528.631 0.074 30 20 KCED CC(C)C1=CC(=O)[C@@](C)([C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H]6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 1775937543 AJDSYFQMQGZVPS-KCWQJKHFSA-N 925.075 0.140 30 20 KCED N#CC(C(=O)N1CCCC1)=c1sc(=Cc2ccccc2OC(F)F)c(=O)n1CCN1CCOCC1 514298177 WHJIHZYWKFQBHU-UHFFFAOYSA-N 504.559 0.969 30 20 KCED C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc(OC)c(OC)c2OC)c(=O)n1CCN1CCOCC1 514403215 XHYXEXTWESJKPX-UHFFFAOYSA-N 514.604 0.073 30 20 KCED CCOCCCn1c(=C(C#N)C(=O)NCCN2CCOCC2)sc(=Cc2ccc(NC(C)=O)cc2)c1=O 514296823 KUGPXPAEARAXFR-UHFFFAOYSA-N 527.647 0.246 30 20 KCED COC(=O)c1ccc(C=c2sc(=C(C#N)c3nnc4n3CCCCC4)n(CCN3CCOCC3)c2=O)cc1 514381391 CXMIDABKETZFJE-UHFFFAOYSA-N 534.642 0.898 30 20 KCED O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)NCCOCCOCCOCCOCCOCCOCCOCCS 2332239845 NLACVUXAYRTHSG-CUYJMHBOSA-N 611.824 0.874 30 20 KCED CCOc1ccccc1C=c1sc(=C(C#N)C(=O)NCCN2CCOCC2)n(C[C@@H]2CCCO2)c1=O 514381758 QWWSFCJISLSUKG-FQEVSTJZSA-N 512.632 0.439 30 20 KCED CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCCNc1ccc(C#N)cn1 914858852 AFTUEHQTGGUQAX-QGZVFWFLSA-N 500.002 0.917 30 20 KCED CN1CC[C@@H]2C(c3ccc(S(=O)(=O)N(C)C)cc3)=CC3=C(NC(=O)/C3=N\O[C@@H]3CCOC3=O)[C@@H]2C1 100186171 QEHGCQJLOZOLSS-NSISKUIASA-N 500.577 0.974 30 20 KCED CN(C)c1cc(NC(=O)CN(N=O)C(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O 2048529655 UPLQLKDQCXKUCY-HJYUBDRYSA-N 614.656 0.907 30 20 KCED COCCNC(=O)C(C#N)=c1sc(=Cc2ccc(OC)c(OC)c2OC)c(=O)n1C[C@@H]1CCCO1 514381966 YDACYJYMUWHQGS-INIZCTEOSA-N 503.577 0.380 30 20 KCED COCCNC(=O)C(C#N)=c1sc(=Cc2ccc(OC)c(OC)c2OC)c(=O)n1C[C@H]1CCCO1 514381969 YDACYJYMUWHQGS-MRXNPFEDSA-N 503.577 0.380 30 20 KCED N#CC(C(=O)NCCN1CCOCC1)=c1sc(=Cc2ccccc2Br)c(=O)n1C[C@@H]1CCCO1 514296661 JZILAXAJSHXAIC-SFHVURJKSA-N 547.475 0.803 30 20 KCED COCCNC(=O)C(C#N)=c1sc(=Cc2cccc(Cl)c2Cl)c(=O)n1CCN1CCOCC1 514296111 GIIISCUAPUKPTD-UHFFFAOYSA-N 511.431 0.814 30 20 KCED COc1cc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(C[C@H]3CCCO3)c2=O)cc(Br)c1O 514381984 YHKVMLDUAGVXQV-OAHLLOKOSA-N 550.431 0.927 30 20 KCED C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1=O 514386098 CXFHWIFLHHBVTC-UHFFFAOYSA-N 503.581 0.747 30 20 KCED O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCOCCS 2332239847 NLACVUXAYRTHSG-LSQMVHIFSA-N 611.824 0.874 30 20 KCED C#CCOC(=O)CCC(=O)OC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(CCOC(=O)C(C)(C)Br)C(=O)[C@@H]12 1848350028 UNFMCICUVQNGCW-QAXVFBSWSA-N 526.336 0.512 30 20 KCED C=CCn1c(SCCn2cnc3c2c(=O)n(C)c(=O)n3C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514295985 DQINEIAJBAXSRY-UHFFFAOYSA-N 572.673 0.691 30 20 KCED CN(CCS(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)S(=O)(=O)c1ccc(F)cc1 514390680 SUOBMDLPWUWQLO-UHFFFAOYSA-N 530.625 0.654 30 20 KCED CCOCCCn1c(=C(C#N)C(=O)NCCN2CCOCC2)sc(=Cc2ccc(F)cc2F)c1=O 514298185 WIFRRNFTXNDXIA-UHFFFAOYSA-N 506.575 0.566 30 20 KCED N#CC(C(=O)NC1CC1)=c1sc(=Cc2ccccc2Br)c(=O)n1CCN1CCOCC1 514298151 VVSMRXPKBXWQIU-UHFFFAOYSA-N 503.422 0.786 30 20 KCED COCCCN(C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1)c1c(O)nc(=O)n(CC(C)C)c1N 514389190 BPMDWSIOZIURFJ-UHFFFAOYSA-N 506.585 0.749 30 20 KCED O=C(CCN1C(=O)C=CC1=O)NCCOCCOCCOCCOCCC(=O)N(CCC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)S(=O)(=O)O 1857791882 RPPSMTGMNQEPJC-UHFFFAOYSA-N 825.894 0.349 30 20 KCED CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCCNc1ccc(C#N)cn1 914858843 AFTUEHQTGGUQAX-KRWDZBQOSA-N 500.002 0.917 30 20 KCED C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NCc2ccccc2S(=O)(=O)N2CCCCC2)c1=O 514395057 BKBAEOTYURYJMI-UHFFFAOYSA-N 503.581 0.035 30 20 KCED N#CC(C(=O)NCCN1CCOCC1)=c1sc(=Cc2ccc(Br)cc2)c(=O)n1C[C@H]1CCCO1 514381492 GZZBMLSLDPPURB-LJQANCHMSA-N 547.475 0.803 30 20 KCED CCOCCCn1c(=C(C#N)C(=O)NCCN2CCOCC2)sc(=Cc2ccc(OC)cc2)c1=O 514381509 HLEZRIGWVDGNKA-UHFFFAOYSA-N 500.621 0.296 30 20 KCED CN1CC[C@@H]2C(c3ccc(S(=O)(=O)N(C)C)cc3)=CC3=C(NC(=O)/C3=N\O[C@@H]3CCOC3=O)[C@H]2C1 245219562 QEHGCQJLOZOLSS-LSTHTHJFSA-N 500.577 0.974 30 20 KCED CCc1ccc(C=c2sc(=C(C#N)C(=O)N3CCN(CC)CC3)n(CCN3CCOCC3)c2=O)cc1 514301998 KOTYETLZCKUFHD-UHFFFAOYSA-N 509.676 0.472 30 20 KCED CCOc1ccc(C=c2sc(=C(C#N)C(=O)NCCN3CCOCC3)n(C[C@@H]3CCCO3)c2=O)cc1 514297018 MEDKEISJYDAYSH-NRFANRHFSA-N 512.632 0.439 30 20 KCED C=CCNC(=O)C(C#N)=c1sc(=Cc2cc(OC)c(OC)c(OC)c2)c(=O)n1CCN1CCOCC1 514381612 LEQJQGSQLLVAJI-UHFFFAOYSA-N 514.604 0.073 30 20 KCED [N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O 2048532463 UAIQKZXMCWWNND-UHFFFAOYSA-N 520.536 0.410 30 20 KCED COCCNC(=O)C(C#N)=c1sc(=Cc2ccccc2OC(F)F)c(=O)n1CCN1CCOCC1 514298213 WZLXLXZGTPOMNV-UHFFFAOYSA-N 508.547 0.109 30 20 KCED N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(S(N)(=O)=O)cc3)CC2)CC1 514387323 HAOFRYDITXVOMC-UHFFFAOYSA-N 581.698 0.139 30 20 KCED CS(=O)(=O)OC[C@H](O)COc1ccc(CCCCNC(=N)NC(=O)c2nc(Cl)c(N)nc2N)cc1 514268099 FNRKGHWZABRJQN-CYBMUJFWSA-N 530.007 0.287 30 20 KCED COc1cc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(CCN3CCOCC3)c2=O)cc(Br)c1O 514381522 IAIAACCDQGASEJ-UHFFFAOYSA-N 549.447 0.500 30 20 KCED COC(=O)CCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2ccccc2Br)c1=O 514385680 QSZZDICNTSGCKP-UHFFFAOYSA-N 520.405 0.987 30 20 KCED N#CC(C(=O)N1CCOCC1)=c1sc(=Cc2ccc(Br)cc2)c(=O)n1CCN1CCOCC1 514381363 BNASDEYYEPJDJA-UHFFFAOYSA-N 533.448 0.366 30 20 KCED CCOCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(NC(C)=O)cc2)c(=O)n1CCN1CCOCC1 514296636 JSBWKEBEJDKFJI-UHFFFAOYSA-N 527.647 0.246 30 20 KCED N#CC(C(=O)N1CCOCC1)=c1sc(=Cc2c(Cl)cccc2Cl)c(=O)n1CCN1CCOCC1 514404922 OAFILRFURFPSFA-UHFFFAOYSA-N 523.442 0.911 30 20 KCED C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)c1=O 514301311 YUVMKPHJWKIYKS-UHFFFAOYSA-N 519.580 0.366 30 20 KCED N#CC(C(=O)NCCN1CCOCC1)=c1sc(=Cc2ccc(Br)cc2)c(=O)n1C[C@@H]1CCCO1 514381491 GZZBMLSLDPPURB-IBGZPJMESA-N 547.475 0.803 30 20 KCED CCOCCCn1c(=C(C#N)C(=O)NCCN2CCOCC2)sc(=Cc2ccccc2OCC)c1=O 514381555 JBORZYRXXWDKIM-UHFFFAOYSA-N 514.648 0.687 30 20 KCED N#CC(C(=O)N1CCOCC1)=c1sc(=Cc2cccc(Cl)c2Cl)c(=O)n1CCN1CCOCC1 514297306 PHKKAMNVABCVAI-UHFFFAOYSA-N 523.442 0.911 30 20 KCED COc1ccc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(C[C@@H]3CCCO3)c2=O)c(OC)c1OC 514298265 YMBURGFUKDMLIP-KRWDZBQOSA-N 515.588 0.476 30 20 KCED CCOCCCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2ccc(OC)c(OC)c2OC)c1=O 514381611 LDCAJNIDFKKPJQ-UHFFFAOYSA-N 505.593 0.628 30 20 KCED C#CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O 2048532609 RUTNDSSFKULJTQ-UHFFFAOYSA-N 612.710 0.294 30 20 KCED CCOc1ccc(C=c2sc(=C(C#N)C(=O)NCCN3CCOCC3)n(C[C@H]3CCCO3)c2=O)cc1 514297020 MEDKEISJYDAYSH-OAQYLSRUSA-N 512.632 0.439 30 20 KCED CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O 144776922 FPZLLRFZJZRHSY-RXEYFDPISA-N 585.658 0.513 30 20 KCED C=CCN=c1[nH]nc(SCC(=O)N2CCN(C(=O)CSc3n[nH]c(=NCC=C)s3)CC2)s1 514294034 YSWCBINNICGYMV-UHFFFAOYSA-N 512.712 0.984 30 20 KCED CCOCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(C(=O)OC)cc2)c(=O)n1CCN1CCOCC1 514295559 CGVOEPXVOHHKBB-UHFFFAOYSA-N 528.631 0.074 30 20 KCED N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)CC1 514401240 QJSFMGDLWDVEJZ-UHFFFAOYSA-N 528.610 0.787 30 20 KCED N#CC(C(=O)NCCN1CCOCC1)=c1sc(=Cc2ccccc2Br)c(=O)n1C[C@H]1CCCO1 514296656 JZILAXAJSHXAIC-GOSISDBHSA-N 547.475 0.803 30 20 KCED N#CC(C(=O)NCCN1CCOCC1)=c1sc(=Cc2cccc(Oc3ccccc3)c2)c(=O)n1CCN1CCOCC1 514403015 OPSHXXAUOATOGB-UHFFFAOYSA-N 589.718 0.986 30 20 KCED COCCNC(=O)C(C#N)=c1sc(=Cc2c(OC)ccc3ccccc23)c(=O)n1CCN1CCOCC1 514403584 NVMMDQFNPZKZCN-UHFFFAOYSA-N 522.627 0.669 30 20 KCED CCOCCCNC(=O)C(C#N)=c1sc(=Cc2cccc(OC)c2)c(=O)n1CCN1CCOCC1 514381524 ICIQESNNOBHWIZ-UHFFFAOYSA-N 500.621 0.296 30 20 KCED CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(OC(F)F)c(OC)c3)c(=O)n2CCN2CCOCC2)CC1 514381501 HGGICKBZXBZJKP-UHFFFAOYSA-N 577.654 0.519 30 20 KCED COc1cc(C=c2sc(=C(C#N)C(=O)NCCN3CCOCC3)n(C[C@H]3CCCO3)c2=O)cc(Br)c1O 514381672 NMAIGYNORMFXNY-QGZVFWFLSA-N 593.500 0.517 30 20 KCED N#CC(C(=O)N1CCOCC1)=c1sc(=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)c(=O)n1CCN1CCOCC1 514381786 SJEKBOGHQZYNII-UHFFFAOYSA-N 565.608 0.772 30 20 KCED CCOCCCNC(=O)C(C#N)=c1sc(=Cc2cc(Br)c(O)c(OC)c2)c(=O)n1CCN1CCOCC1 514403224 XMFVVDFHERAVLJ-UHFFFAOYSA-N 595.516 0.765 30 20 KCED O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)NCCOCCOCCOCCOCCOCCOCCOCCS 2332239848 NLACVUXAYRTHSG-SONWIMMPSA-N 611.824 0.874 30 20 KCED C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccc(OCC)c(S(=O)(=O)N3CCCCC3)c2)c1=O 514386699 YWUAGBOJPBIZLJ-UHFFFAOYSA-N 533.607 0.756 30 20 KCED Cc1cnc2c(S(=O)(=O)N[C@H](CCCN=C(N)N)C(=O)N3CC[C@@H](C)C[C@@H]3C(=O)O)cccc2c1 205827899 YVJTZYSQJWCWQO-ZTFGCOKTSA-N 504.613 0.955 30 20 KCED N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CNS(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 514292171 MPOMLNJDEPDMOD-UHFFFAOYSA-N 520.589 0.531 30 20 KCED CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c(O)c3c(cc12)C[C@H]1[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]1(O)C3=O 2048532073 AACDTUAALGIYEH-MSBURMCDSA-N 583.642 0.540 30 20 KCED CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C[n+]3ccccc3)=CS[C@H]12)c1csc(N)n1)C(=O)O 72130588 LRKHKETXQNDOKF-GTDXMKGJSA-O 547.595 0.034 30 20 KCED in-vitro COc1ccc(C=c2sc(=C(C#N)C(=O)NC(C)C)n(CCN3CCOCC3)c2=O)c(OC)c1OC 514404304 BHQSJWLDBBJRBR-UHFFFAOYSA-N 516.620 0.295 30 20 KCED CS(=O)(=O)OC[C@@H](O)COc1ccc(CCCCNC(=N)NC(=O)c2nc(Cl)c(N)nc2N)cc1 514268100 FNRKGHWZABRJQN-ZDUSSCGKSA-N 530.007 0.287 30 20 KCED CCOc1ccc(C=c2sc(=C(C#N)C(=O)NCCCOC)n(CCN3CCOCC3)c2=O)cc1 514295996 DUDSTMWAJXKHFU-UHFFFAOYSA-N 500.621 0.296 30 20 KCED COc1cc(C=c2sc(=C(C#N)C(=O)NCCN3CCOCC3)n(C[C@@H]3CCCO3)c2=O)cc(Br)c1O 514381671 NMAIGYNORMFXNY-KRWDZBQOSA-N 593.500 0.517 30 20 KCED CCOc1ccccc1C=c1sc(=C(C#N)C(=O)NCCN2CCOCC2)n(C[C@H]2CCCO2)c1=O 514381759 QWWSFCJISLSUKG-HXUWFJFHSA-N 512.632 0.439 30 20 KCED CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCCNc1ncccc1C#N 917156220 DFEFYJYWEQBAPC-QGZVFWFLSA-N 500.002 0.917 30 20 KCED CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3cccc(C(F)(F)F)c3)c(=O)n2CCN2CCOCC2)CC1 514381379 CMLGFYZZOPFQII-UHFFFAOYSA-N 549.619 0.928 30 20 KCED CCCCCCCCCCCCCCCC(=O)OC[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O 112983986 AFSXLKNKVRSBMP-ZRVLSRDKSA-N 580.712 0.637 30 20 KCED N#CC(C(=O)N1CCOCC1)=c1sc(=Cc2c(F)cccc2Cl)c(=O)n1CCN1CCOCC1 514295396 ATCCRGKYBQYLRT-UHFFFAOYSA-N 506.987 0.396 30 20 KCED CCOCCCn1c(=C(C#N)C(=O)NCCN2CCOCC2)sc(=Cc2ccccc2OC(F)F)c1=O 514381783 SDIZDFNVSQUETM-UHFFFAOYSA-N 536.601 0.889 30 20 KCED C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1NCCc2c1[nH]c1ccccc21 29046041 XBAMJZTXGWPTRM-NTXHKPOFSA-N 530.574 0.393 30 20 KCED in-vitro O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)NCCOCCOCCOCCOCCOCCOCCOCCS 2332239846 NLACVUXAYRTHSG-GIFXNVAJSA-N 611.824 0.874 30 20 KCED N#CC(C(=O)NCCN1CCOCC1)=c1sc(=Cc2ccc(OCc3ccccc3)cc2)c(=O)n1CCN1CCOCC1 514381528 IGCGFJODOPZMPD-UHFFFAOYSA-N 603.745 0.772 30 20 KCED CC(=O)O[C@H]1OC(COS(C)(=O)=O)(COS(C)(=O)=O)[C@@H](OCc2ccccc2)[C@H]1OC(C)=O 77291345 ZEVFGCXHAWLZAT-SQNIBIBYSA-N 510.539 0.114 30 20 KCED in-vitro C#CCOC(=O)CCC(=O)OC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(CCOC(=O)C(C)(C)Br)C(=O)[C@@H]12 1848350029 UNFMCICUVQNGCW-SILCJZFZSA-N 526.336 0.512 30 20 KCED CCOCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(OCC)cc2)c(=O)n1CCN1CCOCC1 514381467 GHPRXHWBZVZHOI-UHFFFAOYSA-N 514.648 0.687 30 20 KCED COCCNC(=O)C(C#N)=c1sc(=Cc2ccc(-c3ccccc3C(=O)OC)o2)c(=O)n1CCN1CCOCC1 514381995 YLVAKGVIKXJQKT-UHFFFAOYSA-N 566.636 0.554 30 20 KCED N#CC(C(=O)NCCN1CCOCC1)=c1sc(=Cc2cccc(C(F)(F)F)c2)c(=O)n1CCN1CCOCC1 514381381 COOHRJIWWXVMDE-UHFFFAOYSA-N 565.618 0.212 30 20 KCED CN1CC[C@@H]2C(c3ccc(S(=O)(=O)N(C)C)cc3)=CC3=C(NC(=O)/C3=N\O[C@H]3CCOC3=O)[C@H]2C1 245219563 QEHGCQJLOZOLSS-UXPWSPDFSA-N 500.577 0.974 30 20 KCED CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1 514291644 HMOSNTIJVMKGBT-UHFFFAOYSA-N 521.621 0.284 30 20 KCED C[C@H]1CCN(C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c2cccc3c2NC[C@H](C)C3)[C@@H](C(=O)O)C1 13761990 KXNPVXPOPUZYGB-CIRFHOKZSA-N 508.645 0.703 30 20 KCED CCn1cc(C#N)c(=O)n(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)c1=O 514303853 PROQJGJNMQDUNJ-UHFFFAOYSA-N 505.553 0.348 30 20 KCED COC(=O)c1ccccc1-c1ccc(C=c2sc(=C(C#N)C(=O)NCCN3CCOCC3)n(CCN3CCOCC3)c2=O)o1 514381757 QWUHBTYEJXNTPV-UHFFFAOYSA-N 621.716 0.240 30 20 KCED COCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(C(F)(F)F)cc2)c(=O)n1CCN1CCOCC1 514297595 PSDPXVRQSDKHPK-UHFFFAOYSA-N 524.565 0.917 30 20 KCED N#CC(C(=O)NCCN1CCOCC1)=c1sc(=Cc2c(F)cccc2Cl)c(=O)n1C[C@@H]1CCCO1 514302106 BFKHTIAXBFAOHB-INIZCTEOSA-N 521.014 0.833 30 20 KCED CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNCCCCCN(O)C(=O)CCC(N)=O 575442482 UIVBRRDPVSBGSK-UHFFFAOYSA-N 560.693 0.922 30 20 KCED N#CC(C(=O)NCCN1CCOCC1)=c1sc(=Cc2c(F)cccc2Cl)c(=O)n1C[C@H]1CCCO1 514302108 BFKHTIAXBFAOHB-MRXNPFEDSA-N 521.014 0.833 30 20 KCED COCCNC(=O)C(C#N)=c1sc(=Cc2cc(Br)c(O)c(OC)c2)c(=O)n1C[C@@H]1CCCO1 514297818 SOOXXIAWDGILRO-AWEZNQCLSA-N 538.420 0.831 30 20 KCED COc1ccc([C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1 1857775015 GHYOCDFICYLMRF-UTIIJYGPSA-N 586.686 0.394 30 20 KCED CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3cccc(Br)c3)c(=O)n2CCN2CCOCC2)CC1 514296010 FAASWKOZMSGESD-UHFFFAOYSA-N 560.518 0.672 30 20 KCED COCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(Br)cc2)c(=O)n1CCN1CCOCC1 514298136 VKWOGZGEVUCIDC-UHFFFAOYSA-N 535.464 0.660 30 20 KCED CN(C)c1cc(N(C)C)c2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2 2048529540 MUAAUGILDVQYIE-LTIXMIGUSA-N 500.552 0.253 30 20 KCED