smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCOCCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3c(C#N)c(C)c(C)n3C3CCCC3)nnc12 514393304 WCSUNALPTTYSGW-UHFFFAOYSA-N 547.685 4.607 30 20 KJED C=CCN(C(=O)c1ccc(OC)c(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)c1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 514300313 OKPFEFMRZAOYMZ-BGYRXZFFSA-N 603.788 4.722 30 20 KJED C/C(NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)=C1\C(=O)c2cccc([N+](=O)[O-])c2C1=O 1857776670 AIXQFQDHFKYTJG-MYSISXQJSA-N 583.597 5.000 30 20 KJED CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N[C@](C)(C#N)C3CC3)n2C2CCCCCC2)c1 514375244 NNKWWJPPBXPOOO-HHHXNRCGSA-N 558.774 4.771 30 20 KJED COCCCn1c(S[C@@H](C)C(=O)N(C)CCC#N)nc2scc(-c3ccccc3Cl)c2c1=O 514388950 WELUZXHOOQYSBR-HNNXBMFYSA-N 505.065 4.668 30 20 KJED CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2 261507780 MFKNOPJLAGTIKL-IUCAKERBSA-N 509.387 4.689 30 20 KJED C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1[C@H]1COc2ccccc2O1 514376257 FGXJIBNIEBMHLF-HXUWFJFHSA-N 507.641 4.909 30 20 KJED CC1CCC(C#N)(N(C)C(=O)[C@@H](C)Sc2nnc(-c3nn(Cc4ccccc4)c(=O)c4ccccc34)o2)CC1 514395134 CWTJOKDNPQTYIG-MPXSBJQASA-N 542.665 4.906 30 20 KJED Cc1sc(NC(=O)C2CCN(S(=O)(=O)c3cc(Br)ccc3Br)CC2)c(C#N)c1C 514378678 VBYSRMMJPOBKHG-UHFFFAOYSA-N 561.321 4.801 30 20 KJED C=CCn1c(CCN2CCCCC2)nnc1S[C@H](C)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 514405283 VNARCDAWYHIYDT-QGZVFWFLSA-N 527.676 4.644 30 20 KJED C[C@@H]1C[C@@H](C)CN(c2nnc(S[C@H](C)C(=O)Nc3sc4c(c3C#N)CCC4)n2Cc2ccco2)C1 514303442 NGEMPEMCSMPPRX-BRWVUGGUSA-N 510.689 4.943 30 20 KJED CCOC(=O)c1[nH]c(C)c(C(=O)/C(=C(/S)Nc2ccc(Cl)cc2)[n+]2ccc(N(C)C)cc2)c1C 10833067 YZWZIAMYYKXWTR-UHFFFAOYSA-O 500.044 4.866 30 20 KJED COCCCn1c(C)c(C)c(C#N)c1NC(=O)CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(Cl)cc1 514404841 OIVCUBNLVXTMLH-GOSISDBHSA-N 530.098 4.601 30 20 KJED CCOc1cc2[nH]cc(C#N)c(=Nc3ccc(OCc4cccc[n+]4[O-])c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C 2048532090 CDFDEPYFRKSPTL-VQHVLOKHSA-N 573.053 4.593 30 20 KJED COCCCn1c(C)c(C)c(C#N)c1NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C(C)C 514389566 JQUNOESLBPLSQK-UHFFFAOYSA-N 502.040 4.688 30 20 KJED N#CC(C(=O)c1cccc(Cl)c1)=c1sc(=Cc2cscn2)c(=O)n1-c1ccc2ccccc2c1 517484312 OPQNADJLKKBFTL-UHFFFAOYSA-N 500.004 4.548 30 20 KJED C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2nc(-c3cccs3)n[nH]2)ccc1Cl 917128159 UBQYQBOMPKECGL-UHFFFAOYSA-N 500.005 4.820 30 20 KJED Cc1ccc(C[C@H](C#N)Sc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2C2CCCC2)cc1 514300901 SGUMAJLAHUNUKO-XMMPIXPASA-N 537.711 4.617 30 20 KJED CCn1c(SCC(=O)Nc2ccccc2SCC#N)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 514291985 KWDGAQGTKIQCPT-UHFFFAOYSA-N 529.713 4.577 30 20 KJED CCOc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)cc1 514375348 NVBYNETXGAWGIX-QHCPKHFHSA-N 509.607 4.701 30 20 KJED CN(Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1)C(=O)NCCNc1ccc(C#N)cn1 916521406 FSFDSCGMLOVJNK-UHFFFAOYSA-N 500.006 4.772 30 20 KJED COCCCn1c(C)c(C)c(C#N)c1NC(=O)CSc1nnc(COc2ccccc2)n1CCC(C)C 514389802 NBJITWFPYAYNPS-UHFFFAOYSA-N 524.691 4.961 30 20 KJED CC[C@@H](c1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)n1-c1ccc(OC)cc1)N(C)C 514301390 ZFWDXWYADQWOFX-DEOSSOPVSA-N 547.685 4.951 30 20 KJED CCOc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)cc1 514375343 NVBYNETXGAWGIX-HSZRJFAPSA-N 509.607 4.701 30 20 KJED N#CCC[C@H](C#N)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1cccc(C(F)(F)F)c1 514376404 LBWKFVIGZCZJSB-GOSISDBHSA-N 576.626 4.510 30 20 KJED C=CCn1c(SCc2nnc(C(=O)Nc3ccc(OC)cc3)s2)nc2cc(Cl)ccc2c1=O 29279946 OAQGIAJMMURQRP-UHFFFAOYSA-N 500.005 4.641 30 20 KJED N#CCSc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CCCC3 514375847 XNHVCWZWDOEUDC-MRXNPFEDSA-N 526.709 4.862 30 20 KJED C[C@H]1C[C@@H](C)CN(c2nnc(S[C@H](C)C(=O)Nc3sc4c(c3C#N)CCC4)n2Cc2ccco2)C1 514303443 NGEMPEMCSMPPRX-IXDOHACOSA-N 510.689 4.943 30 20 KJED Cc1c(C#N)c(NC(=O)CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)n(Cc2ccco2)c1C 514384344 OPRLRBBGLPBELM-IBGZPJMESA-N 522.656 4.848 30 20 KJED N#Cc1c(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)sc2c1CCCCC2 514291265 COVKSBFNPRUYNK-UHFFFAOYSA-N 511.591 4.947 30 20 KJED C=CCN(C(=O)c1ccc(OC)c(S(=O)(=O)N[C@H]2CCCC[C@H]2C)c1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 514299926 KZTMQNUSKZEGLE-XXBNENTESA-N 603.788 4.912 30 20 KJED N#CCCCCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1cccc(C(F)(F)F)c1 514294068 YXDQUBVGFGFUKY-UHFFFAOYSA-N 551.616 4.760 30 20 KJED N#CCN(C(=O)CSc1nnc(CN2CCCCC2)n1-c1ccc(OC(F)F)cc1)c1ccccc1 514292012 KYFREABCUYGYIF-UHFFFAOYSA-N 512.586 4.503 30 20 KJED N#CCc1ccc(OC[C@H](O)CSc2nnc(CN3CCCCC3)n2-c2ccccc2C(F)(F)F)cc1 514391588 LVSPZPFJYQKMBK-FQEVSTJZSA-N 531.604 4.870 30 20 KJED C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1[C@@H]1COc2ccccc2O1 514376256 FGXJIBNIEBMHLF-FQEVSTJZSA-N 507.641 4.909 30 20 KJED COc1ccc(OCc2nnc(SCC(=O)N[C@@](C)(C#N)C3CC3)n2-c2cccc(C(F)(F)F)c2)cc1 514375513 QOIUNBWHVLVPJS-DEOSSOPVSA-N 531.560 4.774 30 20 KJED COc1cc(C=Nn2c(S)nnc2-c2cccs2)ccc1OCC(=O)Nc1ccccc1Cl 916314048 LKTYTCKYBXHHMG-UHFFFAOYSA-N 500.005 4.857 30 20 KJED COc1ccccc1N(CCC#N)C(=O)[C@@H](C)Sc1nnc(CN2CCCCC2)n1Cc1ccccc1 514395836 VDZXMXWKTGGJNC-JOCHJYFZSA-N 518.687 4.748 30 20 KJED C=CCN(C(=O)c1ccc(OC)c(S(=O)(=O)N[C@H]2CCCC[C@@H]2C)c1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 514299924 KZTMQNUSKZEGLE-CVDCTZTESA-N 603.788 4.912 30 20 KJED Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)[C@H]3CC[C@H](N=c4ccc(C#N)c[nH]4)CC3)cc2)ccc1=O 1857634342 HDJBGURZVALLMD-KWQFAZJVSA-N 532.648 4.880 30 20 KJED C=C1CC[C@H]2[C@@H](C=C(C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)c4cccnc4)[C@@H]3[C@H]1OC(C)=O)C2(C)C 2048528739 PJHBZROILRCFRB-HTODEDGXSA-N 523.626 4.634 30 20 KJED C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccco1 514392272 WGPAHGZMUOBUGM-HXUWFJFHSA-N 510.689 4.617 30 20 KJED Cc1c(C)c(S(=O)(=O)NNC=NCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)c2c1OC(C)(C)C2 1911936357 FWOIXFWITXCUKI-NDEPHWFRSA-N 634.755 4.519 30 20 KJED C=CCn1c(SCC(=O)N(CCC#N)c2ccc(OCC)cc2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 514292038 KGGSRYZQCRKOQX-UHFFFAOYSA-N 582.752 4.599 30 20 KJED C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CC(C)(C)NC3(C)C)nnc1-c1cccnc1 514385248 FDDCZHJPDGNIFE-UHFFFAOYSA-N 540.715 4.655 30 20 KJED C=CCn1c(S[C@H](C)C(=O)Nc2c(C)cccc2C(C)C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514375068 KZMANXWFDQCCOR-OAQYLSRUSA-N 569.753 4.703 30 20 KJED CC[C@H](C)n1c(SCC(=O)Nc2sccc2C#N)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 514375708 UIISXKATFFYUBI-INIZCTEOSA-N 532.717 4.611 30 20 KJED COc1ccccc1N(CCC#N)C(=O)[C@H](C)Sc1nnc(CN2CCCCC2)n1Cc1ccccc1 514395837 VDZXMXWKTGGJNC-QFIPXVFZSA-N 518.687 4.748 30 20 KJED N#CCc1ccc(OC[C@@H](O)CSc2nnc(CN3CCCCC3)n2-c2ccccc2C(F)(F)F)cc1 514391589 LVSPZPFJYQKMBK-HXUWFJFHSA-N 531.604 4.870 30 20 KJED Cc1c(C#N)c(NC(=O)CSc2nnc(N3CCCCC3)n2Cc2ccco2)n(Cc2ccccc2)c1C 514393341 XHTIAEMUDSIOLU-UHFFFAOYSA-N 529.670 4.979 30 20 KJED CCOC(=O)c1ccc(N/C(S)=C(/C(=O)c2ccc(Br)cc2)[n+]2cccc(O)c2)cc1 11250581 OOFZQPKFRSEXTG-UHFFFAOYSA-O 500.394 4.670 30 20 KJED COCCCn1c(S[C@H](C)C(=O)N(C)CCC#N)nc2scc(-c3ccccc3Cl)c2c1=O 514388951 WELUZXHOOQYSBR-OAHLLOKOSA-N 505.065 4.668 30 20 KJED C=CCn1c(SCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)nnc1-c1ccoc1C 514374817 HYAHYGLRBLCGIR-UHFFFAOYSA-N 526.972 4.541 30 20 KJED C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3CCCOCCC(=O)O)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N 2048541327 MCHXOHQIEJIIKB-NSOVKSMOSA-N 720.246 4.985 30 20 KJED C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N(CCCCC)c1c(O)nc(=O)n(CCCC)c1N 514376085 BGRWETVPIAOITG-UHFFFAOYSA-N 590.150 4.657 30 20 KJED CN(C)c1cc[n+](/C(C(=O)c2cccc([N+](=O)[O-])c2)=C(/S)Nc2cccc(Br)c2)cc1 15247633 BFZFXFNSHHYABY-UHFFFAOYSA-O 500.398 4.762 30 20 KJED COCCCn1c(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCC3)nc2cc(Cl)ccc2c1=O 514395538 MUGXWIKHFMFCQP-ZDUSSCGKSA-N 503.049 4.628 30 20 KJED CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N(CCC#N)c3cc(C)cc(C)c3)n2[C@@H](C)COC)c1 514303858 PTGCSLZGPQDVAP-QHCPKHFHSA-N 598.795 4.839 30 20 KJED CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1[C@H]1O[C@H]1[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1 2048532108 DSFOYMXAWIGMTG-XWJWGENMSA-N 593.718 4.884 30 20 KJED C[C@H](Sc1nnc(N2C[C@H](C)C[C@@H](C)C2)n1Cc1ccco1)C(=O)Nc1sc2c(c1C#N)CCC2 514303444 NGEMPEMCSMPPRX-ZACQAIPSSA-N 510.689 4.943 30 20 KJED C[C@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)C(=O)Nc1sc2c(c1C#N)CCC2 514395203 FJONHJBMPDRWQO-INIZCTEOSA-N 510.664 4.933 30 20 KJED CC[C@@H](c1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)CC)C3)n1CCN1CCOCC1)N(C)C 514291036 CGSMQPCQBPGTLL-REWPJTCUSA-N 587.860 4.828 30 20 KJED COCCCn1c(C)c(C)c(C#N)c1NC(=O)CSc1nnc([C@H](C)N(C)C)n1-c1ccc(Cl)cc1 514404842 OIVCUBNLVXTMLH-SFHVURJKSA-N 530.098 4.601 30 20 KJED Cc1ccc(C[C@@H](C#N)Sc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2C2CCCC2)cc1 514300900 SGUMAJLAHUNUKO-DEOSSOPVSA-N 537.711 4.617 30 20 KJED COCCCn1c(C)c(C)c(C#N)c1NC(=O)CSc1nnc([C@H](C)N2CCCCC2)n1-c1ccccc1 514402552 CKYMOHPSWQKONH-QFIPXVFZSA-N 535.718 4.872 30 20 KJED CC[C@H](c1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)CC)C3)n1CCN1CCOCC1)N(C)C 514291033 CGSMQPCQBPGTLL-NZQKXSOJSA-N 587.860 4.828 30 20 KJED COc1ccc(-c2nnc(SCC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccco3)n2C[C@H]2CCCO2)cc1 514299104 ABHSKKHSZOQKDZ-HSZRJFAPSA-N 546.653 4.795 30 20 KJED N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC1 514389818 NLZGVERYKDNZCW-NRFANRHFSA-N 509.935 4.518 30 20 KJED N#CC1(NC(=O)CSc2nnc(CN3CCCCC3)n2-c2ccccc2C(F)(F)F)CCCCC1 514403180 JVBANGVUKBRIIS-UHFFFAOYSA-N 506.598 4.707 30 20 KJED C[C@@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(OC(F)F)cc1)C(=O)NC1(C#N)CCCCC1 514293433 UTEPKYPSGMEUJB-GOSISDBHSA-N 518.634 4.678 30 20 KJED C=CCn1c(SCC(=O)Nc2cc(OCC)c(N3CCOCC3)cc2OCC)nnc1-c1ccccc1OC 514293312 UBIAYXYSVZMWRF-UHFFFAOYSA-N 553.685 4.505 30 20 KJED COc1ccc(CNC(=O)O[C@@H]2[C@H](C)[C@@H](OC)/C=C/O[C@@]3(C)Oc4c(C)c(O)c5c(c4C3=O)C(=O)C(N3CCOCC3)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H]2C)C5=O)cc1 299818399 OUBWRCCFIGIRAL-XCNIELQUSA-N 902.007 4.662 30 20 KJED Cc1ccc(Nc2nc(Cl)c(C=NNc3ccc(S(=O)(=O)Nc4ccccn4)cn3)s2)cc1 914699056 AUHFIEZLPDLYJX-UHFFFAOYSA-N 500.009 4.885 30 20 KJED COCCCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2CCCOC)nnc1-c1ccccc1Cl 514389886 QIRSLSVRSQFJAW-UHFFFAOYSA-N 531.082 4.692 30 20 KJED Cc1c(C#N)c(NC(=O)CCSc2nnc(N3CCC(C)CC3)n2C2CC2)n(Cc2ccco2)c1C 514394129 QLVTXSNBISHTKT-UHFFFAOYSA-N 507.664 4.902 30 20 KJED COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(NC(C)=O)nc3=O)[C@@H](OC)[C@H]2OP(N)OCCC#N)(c2ccccc2)c2ccc(OC)cc2)cc1 1857787752 CDQDQKISXIQRHU-STUKVZHCSA-N 717.716 4.641 30 20 KJED CCOc1ccc(N(CCC#N)C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2CCCOC)cc1 514293812 WFMRDDXCTBZIAA-UHFFFAOYSA-N 515.035 4.524 30 20 KJED C=CCN(C(=O)c1ccc(OC)c(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)c1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 514300314 OKPFEFMRZAOYMZ-PMACEKPBSA-N 603.788 4.722 30 20 KJED CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N(CCC#N)c3cc(C)cc(C)c3)n2[C@H](C)COC)c1 514303857 PTGCSLZGPQDVAP-HSZRJFAPSA-N 598.795 4.839 30 20 KJED C=CCn1c(S[C@H](C)C(=O)N2CCC(C(=O)OCC)CC2)nc2scc(-c3ccccc3)c2c1=O 514291785 ILQHMGCKFUKKDQ-QGZVFWFLSA-N 511.669 4.593 30 20 KJED CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(CCC(N)=O)n3CC(C)C)c2C#N)C1 514383531 KVIQACQHCNYGPD-MRXNPFEDSA-N 516.737 4.557 30 20 KJED C[C@@H](O[C@@H]1OCCN(C[C@H]2N=CNN2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 575630133 SOPXFFNVDZJDSC-QRMPHRBRSA-N 520.449 4.803 30 20 KJED C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccc(F)cc1 514403068 QOLRMGLYLVFNBV-UHFFFAOYSA-N 535.693 4.701 30 20 KJED C=CCn1c(CCN2CCCCC2)nnc1S[C@@H](C)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 514405282 VNARCDAWYHIYDT-KRWDZBQOSA-N 527.676 4.644 30 20 KJED CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccccc3C#N)n2CC(C)C)c1 514290973 BOUJYNKFNUMXQK-IBGZPJMESA-N 540.715 4.623 30 20 KJED C=CCN(C(=O)c1ccc(OC)c(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)c1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 514300315 OKPFEFMRZAOYMZ-WOJBJXKFSA-N 603.788 4.722 30 20 KJED Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 21707931 QSEBOEYHAZPBNW-UHFFFAOYSA-N 500.002 4.961 30 20 KJED CC[C@@H](C)n1c(SCC(=O)Nc2ccc(CC#N)cc2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 514299188 CARKCLSHXLMIML-LJQANCHMSA-N 540.715 4.743 30 20 KJED CC[C@@H](C)n1c(SCC(=O)Nc2sccc2C#N)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 514375712 UIISXKATFFYUBI-MRXNPFEDSA-N 532.717 4.611 30 20 KJED CCOC(=O)c1[nH]c(C)c(C(=O)/C(=C(/S)Nc2cccc(Cl)c2)[n+]2ccc(N(C)C)cc2)c1C 10831615 JGHPXZBMGPETAN-UHFFFAOYSA-O 500.044 4.866 30 20 KJED N#CCC[C@@H](C#N)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1cccc(C(F)(F)F)c1 514376405 LBWKFVIGZCZJSB-SFHVURJKSA-N 576.626 4.510 30 20 KJED N#Cc1c(NC(=O)CCSc2nnc(CN3CCCCC3)n2Cc2ccccc2)sc2c1CCC2 514303074 SQDLKHFMUTXKRQ-UHFFFAOYSA-N 506.701 4.855 30 20 KJED COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(NC(C)=O)nc3=O)[C@@H](F)[C@H]2OP(N)OCCC#N)(c2ccccc2)c2ccc(OC)cc2)cc1 1857787751 CCWQNSIALJQUHV-KSXRIXKXSA-N 705.680 4.964 30 20 KJED C=CCOC(=O)NCc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 2382215104 ILPBWYRVJNBXSE-SANMLTNESA-N 500.551 4.633 30 20 KJED C=CCn1c(SCC(=O)N(CC(C)C)c2c(O)nc(=O)n(CC(C)C)c2N)nnc1-c1ccc(Cl)cc1Cl 514290751 AEHMCQBTCIKTEE-UHFFFAOYSA-N 580.542 4.720 30 20 KJED N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC1 514389819 NLZGVERYKDNZCW-OAQYLSRUSA-N 509.935 4.518 30 20 KJED COCCCn1c(C)c(C)c(C#N)c1NC(=O)CN1CCc2cc(OC)c(OC)cc2[C@@H]1c1cccs1 514390427 JOESCTYLXFSKJM-HHHXNRCGSA-N 522.671 4.678 30 20 KJED CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1[C@@H]1O[C@H]1[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1 2048532106 DSFOYMXAWIGMTG-RWVXUKFWSA-N 593.718 4.884 30 20 KJED CCOc1ccc(N(CCC#N)C(=O)CSc2nnc3n(CCC(C)C)c(=O)c4ccccc4n23)cc1 514291916 KBPHFKBIKAYKRP-UHFFFAOYSA-N 518.643 4.528 30 20 KJED C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)N1N=C(c2cccs2)C[C@H]1c1ccco1 514392268 WGPAHGZMUOBUGM-FQEVSTJZSA-N 510.689 4.617 30 20 KJED COC(=O)c1c(C)[nH]c(C(=O)/C(=C(/S)Nc2cccc(Cl)c2C)[n+]2ccc(N(C)C)cc2)c1C 11258447 RKNKLHGVCLKSRR-UHFFFAOYSA-O 500.044 4.784 30 20 KJED CS(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)CSc3ccc(C#N)cc3)cc2Cl)c1 482462636 HSEYSDMTRUEYEY-UHFFFAOYSA-N 500.001 4.598 30 20 KJED O=C(CSc1nnc(CN2CCCCC2)n1Cc1ccccc1)NCC#Cc1cccc(C(F)(F)F)c1 514301972 KAPIEBFGNFZLDC-UHFFFAOYSA-N 527.616 4.591 30 20 KJED CCOc1ccc(CCn2c(SCC(=O)N(CCC#N)CCC#N)nnc2-c2ccc(OC)cc2)cc1OCC 514294398 YSFKMZQHBAOSOW-UHFFFAOYSA-N 562.696 4.742 30 20 KJED C[C@H]1C[C@@H](C)CN(c2nnc(S[C@@H](C)C(=O)Nc3sc4c(c3C#N)CCC4)n2Cc2ccco2)C1 514303441 NGEMPEMCSMPPRX-BBWFWOEESA-N 510.689 4.943 30 20 KJED CC1CCC(C#N)(N(C)C(=O)[C@H](C)Sc2nnc(-c3nn(Cc4ccccc4)c(=O)c4ccccc34)o2)CC1 514395135 CWTJOKDNPQTYIG-RWOUKYTFSA-N 542.665 4.906 30 20 KJED C=CC(=O)NCc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(F)(F)F 1887615798 BUBFGDZUKKYZLC-UHFFFAOYSA-N 503.484 4.511 30 20 KJED COc1ccc(-c2nnc(SCC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccco3)n2C[C@@H]2CCCO2)cc1 514299107 ABHSKKHSZOQKDZ-QHCPKHFHSA-N 546.653 4.795 30 20 KJED COCCCn1c(SCC(=O)N(CCC#N)c2cc(C)cc(C)c2)nnc1-c1ccc(OC)c(OC)c1 514385820 WBUMPMVHXCRKQX-UHFFFAOYSA-N 523.659 4.655 30 20 KJED C=CCn1c(S[C@@H](C)C(=O)N2CCC(C(=O)OCC)CC2)nc2scc(-c3ccccc3)c2c1=O 514291784 ILQHMGCKFUKKDQ-KRWDZBQOSA-N 511.669 4.593 30 20 KJED CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1[C@@H]1O[C@@H]1[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1 2048532107 DSFOYMXAWIGMTG-VCGCKCOWSA-N 593.718 4.884 30 20 KJED N#CCSc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CCCC3 514375846 XNHVCWZWDOEUDC-INIZCTEOSA-N 526.709 4.862 30 20 KJED C=CCN(C(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1nc2c(s1)CCCC2 514403979 VLBYHLVVCPWAHR-UHFFFAOYSA-N 513.607 4.661 30 20 KJED COCCCn1c(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCC3)nc2cc(Cl)ccc2c1=O 514395537 MUGXWIKHFMFCQP-CYBMUJFWSA-N 503.049 4.628 30 20 KJED C=CCN(C(=O)c1ccc(OC)c(S(=O)(=O)N[C@@H]2CCCC[C@@H]2C)c1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 514299925 KZTMQNUSKZEGLE-WMZHIEFXSA-N 603.788 4.912 30 20 KJED Cc1c(C#N)c(NC(=O)CSc2nnc(N3CCCCC3)n2C[C@H]2CCCO2)n(C2CCCC2)c1C 514403055 QCBWGDMSSYAKNP-OAQYLSRUSA-N 511.696 4.583 30 20 KJED C[C@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(OC(F)F)cc1)C(=O)NC1(C#N)CCCCC1 514293437 UTEPKYPSGMEUJB-SFHVURJKSA-N 518.634 4.678 30 20 KJED COC(=O)c1ccc(OCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c(-c2nc(O)c3ccccc3n2)c1 1525636583 XCFOLVIUURJYDY-UHFFFAOYSA-N 512.371 4.667 30 20 KJED Cc1ccc(-n2ncc(C(=O)NCCCc3nn(-c4ccccc4)c(N)c3C#N)c2C2CC2)cc1Cl 33024160 SKUIRLOFZREWPG-UHFFFAOYSA-N 500.006 4.714 30 20 KJED COc1cc(-c2nnc(SCC(=O)NC3(C#N)CCCCC3)n2-c2ccccc2F)cc(OC)c1OC 514294299 WAIAXXRVMVHBJO-UHFFFAOYSA-N 525.606 4.534 30 20 KJED C=CCn1c(S[C@@H](C)C(=O)Nc2c(C)cccc2C(C)C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514375067 KZMANXWFDQCCOR-NRFANRHFSA-N 569.753 4.703 30 20 KJED C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Nc2nc(-c3cccs3)n[nH]2)c1 917127382 GHMKDHTWFUEKAD-UHFFFAOYSA-N 500.005 4.820 30 20 KJED CCN(CC)c1ccc2c(c1)OC(=C1C=CC(=[N+](C)C)C=C1)C=C2c1ccccc1C(=O)N1CCC(NC(=O)CCCN2C(=O)C=CC2=O)CC1 1857792671 UJVYNTQINKLFQJ-UHFFFAOYSA-O 688.849 4.876 30 20 KJED CCCNC(=O)CSc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCCC2)s1 514389750 LQNFUESWHFEORY-UHFFFAOYSA-N 506.723 4.682 30 20 KJED N#CCN(C(=O)CSc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F)c1ccccc1 514375547 RYEANNBOWMKHJU-UHFFFAOYSA-N 514.577 4.921 30 20 KJED CC[C@@H](c1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)CC)C3)n1CCN1CCOCC1)N(C)C 514291035 CGSMQPCQBPGTLL-OFNKIYASSA-N 587.860 4.828 30 20 KJED C[C@@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)C(=O)Nc1sc2c(c1C#N)CCC2 514395204 FJONHJBMPDRWQO-MRXNPFEDSA-N 510.664 4.933 30 20 KJED Cc1c(C#N)c(NC(=O)CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)n(Cc2ccco2)c1C 514384345 OPRLRBBGLPBELM-LJQANCHMSA-N 522.656 4.848 30 20 KJED C[C@H](c1cccc(-c2ncc(OCC3CCN(C)CC3)cn2)c1)n1cc(-c2cc(C#N)ccn2)cc(F)c1=O 2048541444 UDDRTVZAZBIBBN-HXUWFJFHSA-N 524.600 4.708 30 20 KJED CC(C)(C)c1cc[n+](/C(C(O)=C2C=CC(=NS(C)(=O)=O)C=C2)=C(/S)Nc2ccccc2F)cc1 728556654 UOVYVDQMXWUMSQ-UHFFFAOYSA-O 500.641 4.917 30 20 KJED C=CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)nnc1-c1ccoc1C 514376662 PJOAAXRVZFHASQ-UHFFFAOYSA-N 550.106 4.981 30 20 KJED Cc1ccc(S(=O)(=O)OCCCCCOCCCCOCCCCOCC(=O)OC(C)(C)C)cc1 2332241248 VNUZCQZSNKKMAF-UHFFFAOYSA-N 516.697 4.823 30 20 KJED N#CC(C(=O)c1ccccc1)=c1sc(=Cc2csc3ccccc23)c(=O)n1-c1ccc(Cl)nc1 727164310 KXDVATCEJGIKKQ-UHFFFAOYSA-N 500.004 4.548 30 20 KJED N#Cc1c(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)sc2c1CCC2 514294252 YMVMFUQGTKXTSD-UHFFFAOYSA-N 517.982 4.820 30 20 KJED COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(C)=O)nc3=O)[C@H](F)[C@@H]2OP(N)OCCC#N)(c2ccccc2)c2ccc(OC)cc2)cc1 150657930 CCWQNSIALJQUHV-MPONISAVSA-N 705.680 4.964 30 20 KJED COCCCn1c(C)c(C)c(C#N)c1NC(=O)CSc1nnc([C@@H](C)N2CCCCC2)n1-c1ccccc1 514402548 CKYMOHPSWQKONH-JOCHJYFZSA-N 535.718 4.872 30 20 KJED CC[C@H](c1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)n1-c1ccc(OC)cc1)N(C)C 514301391 ZFWDXWYADQWOFX-XMMPIXPASA-N 547.685 4.951 30 20 KJED C=CCN(C(=O)C1CCN(C(=O)CSc2ncnc3ccccc23)CC1)c1nc2c(s1)CCCC2 514377315 QTADMVGJKDPTAN-UHFFFAOYSA-N 507.685 4.515 30 20 KJED CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N[C@@](C)(C#N)C3CC3)n2C2CCCCCC2)c1 514375245 NNKWWJPPBXPOOO-MHZLTWQESA-N 558.774 4.771 30 20 KJED CN(C)CCCn1c(SCC(=O)Nc2ccccc2SCC#N)nc2sc3c(c2c1=O)CCCC3 514374661 FOTRLLDAXOKASY-UHFFFAOYSA-N 527.741 4.635 30 20 KJED C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3CCC(=O)O)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N 2048541321 CWTHNCSWSDACRS-DQEYMECFSA-N 662.166 4.578 30 20 KJED C[C@@H](O[C@@H]1OCCN(C[C@@H]2N=CNN2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 575630132 SOPXFFNVDZJDSC-JUDQEUQKSA-N 520.449 4.803 30 20 KJED CCOC(=O)c1[nH]c(C)c(C(=O)/C(=C(/S)Nc2ccccc2Cl)[n+]2ccc(N(C)C)cc2)c1C 10827845 MQQMYAPSMQRXMF-UHFFFAOYSA-O 500.044 4.866 30 20 KJED CC[C@H](c1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)CC)C3)n1CCN1CCOCC1)N(C)C 514291027 CGSMQPCQBPGTLL-NFBKMPQASA-N 587.860 4.828 30 20 KJED COCCCn1c(C)c(C)c(C#N)c1NC(=O)CN1CCc2cc(OC)c(OC)cc2[C@H]1c1cccs1 514390428 JOESCTYLXFSKJM-MHZLTWQESA-N 522.671 4.678 30 20 KJED CN(Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1)C(=O)NCCNc1ncccc1C#N 916641373 AGJXZSCGYOLEFR-UHFFFAOYSA-N 500.006 4.772 30 20 KJED CN(C)c1cc[n+](/C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(/S)Nc2cccc(Br)c2)cc1 15247591 KCNCFKQMHUZQRE-UHFFFAOYSA-O 500.398 4.762 30 20 KJED CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nnc(CCC(N)=O)n3CC(C)C)c2C#N)C1 514383527 KVIQACQHCNYGPD-INIZCTEOSA-N 516.737 4.557 30 20 KJED Cc1c(C#N)c(NC(=O)CSc2nnc(N3CCOCC3)n2Cc2ccccc2)n(C2CCCCC2)c1C 514389180 BGCQFAYPMYJJQC-UHFFFAOYSA-N 533.702 4.689 30 20 KJED C=CCn1c(SCC(=O)N2CCC(C(=O)OCC)CC2)nc2sc(C)c(-c3ccc(F)cc3)c2c1=O 514376274 FSUQUJJVLOTDAX-UHFFFAOYSA-N 529.659 4.652 30 20 KJED CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C#Cc2cnc(C(=O)O)cc2OC)c2ncccc12 2048541323 FNBUZGRPJLEIMO-UHFFFAOYSA-N 537.981 4.589 30 20 KJED CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)C(=O)Nc3ccccc3C#N)n2CC(C)C)c1 514290976 BOUJYNKFNUMXQK-LJQANCHMSA-N 540.715 4.623 30 20 KJED C=CCN(C(=O)c1ccc(OC)c(S(=O)(=O)N[C@@H]2CCCC[C@H]2C)c1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 514299923 KZTMQNUSKZEGLE-AUSIDOKSSA-N 603.788 4.912 30 20 KJED C=CCN(C(=O)CCc1c(C)nn(CC(C)C)c1C)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 514388625 RNKKSBVXJXNDQP-UHFFFAOYSA-N 500.690 4.835 30 20 KJED CC[C@H](C)n1c(SCC(=O)Nc2ccc(CC#N)cc2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 514299187 CARKCLSHXLMIML-IBGZPJMESA-N 540.715 4.743 30 20 KJED O=C(/C=C(/Cc1cc(F)c(F)cc1F)N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F)N1CCn2c(nnc2C(F)(F)F)C1 201294998 QQZZEIJGJLNXPW-ZTXRYZOMSA-N 795.589 4.844 30 20 KJED CCOC(=O)c1c(C)[nH]c(C(=O)/C(=C(/S)Nc2ccccc2Cl)[n+]2ccc(N(C)C)cc2)c1C 28793596 HKYVWJMPGKDNJC-UHFFFAOYSA-O 500.044 4.866 30 20 KJED N#CCCN(C(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1)c1cccc(Cl)c1 514291083 DDBGNTLQJBPRJQ-UHFFFAOYSA-N 615.181 4.773 30 20 KJED Cc1c(C#N)c(NC(=O)CSc2nnc(N3CCCCC3)n2C[C@@H]2CCCO2)n(C2CCCC2)c1C 514403054 QCBWGDMSSYAKNP-NRFANRHFSA-N 511.696 4.583 30 20 KJED COc1ccc(OCc2nnc(SCC(=O)N[C@](C)(C#N)C3CC3)n2-c2cccc(C(F)(F)F)c2)cc1 514375514 QOIUNBWHVLVPJS-XMMPIXPASA-N 531.560 4.774 30 20 KJED Cc1ccc(C(=O)/C(=C(/S)NCc2ccc([S@](=N)(=O)O)cc2)[n+]2ccc3c(c2)CCCC3)s1 726572480 WOYHOMKLOMTBFR-UHFFFAOYSA-O 500.691 4.830 30 20 KJED CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1[C@H]1O[C@@H]1[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1 2048532105 DSFOYMXAWIGMTG-KYVQNOJUSA-N 593.718 4.884 30 20 KJED COc1ccc(CCNc2nnc(SCCC(=O)Nc3sc4c(c3C#N)CCC4)s2)cc1OC 514401864 HJCPCTWLLVJUSE-UHFFFAOYSA-N 515.686 4.753 30 20 KJED CCOC(=O)c1c(C)[nH]c(C(=O)/C(=C(/S)Nc2cccc(Cl)c2)[n+]2ccc(N(C)C)cc2)c1C 28793647 HSBVUGXUBVESCE-UHFFFAOYSA-O 500.044 4.866 30 20 KJED