smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 514374486 DBYMZUXRTLCYTG-LJQANCHMSA-N 522.668 3.623 30 20 KHED CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)C(=O)N(CCC#N)c3ccccc3)n2C)c1 514293551 VLVLXPOBHWFFFE-IBGZPJMESA-N 526.688 3.940 30 20 KHED CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)n2[C@@H](C)COC)c1 514375117 LCQGMNDDTOBXMX-OSWQYVSFSA-N 550.751 3.718 30 20 KHED Cc1nc(O)c(C#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 514300035 LKGSLNVECGHXNC-UHFFFAOYSA-N 510.660 3.789 30 20 KHED CCOc1ccc(CN(CCCN(C)C)C(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1OCC 514388004 LKQQQWLSINHOSV-UHFFFAOYSA-N 556.729 3.737 30 20 KHED CCc1cccc(CC)c1NC(=O)C(C#N)=c1sc(=Cc2ccc(C(F)(F)F)cc2)c(=O)n1CCN1CCOCC1 514298286 ZELVJJVVDQYXQD-UHFFFAOYSA-N 584.664 3.527 30 20 KHED CCN(CC)c1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)CCc1c(C)nc(O)c(C#N)c1C 514405176 SDBSSMWEOGHPKP-UHFFFAOYSA-N 501.653 3.724 30 20 KHED C=CCn1c(SCC(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)nnc1-c1ccco1 514391107 FSWFXDLENILGSC-UHFFFAOYSA-N 513.645 3.580 30 20 KHED C=CCn1c(SCC(=O)N(CCCCC)c2c(O)nc(=O)n(CCCC)c2N)nnc1-c1ccoc1C 514375842 XLRBBACLLGULQW-UHFFFAOYSA-N 529.667 3.993 30 20 KHED CC[C@H](C)c1ccc(NC(=O)C(C#N)=c2sc(=Cc3cc(OC)c(OC)c(OC)c3)c(=O)n2C[C@@H]2CCCO2)cc1 514383179 ZVGAOLKUEDWSLT-CVDCTZTESA-N 577.703 3.770 30 20 KHED C=CCn1c(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 514292631 OQVICDXZOKAQJS-HXUWFJFHSA-N 620.823 3.968 30 20 KHED Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)n1 514298967 BRLWDFKENVBJPZ-UHFFFAOYSA-N 505.566 3.772 30 20 KHED CCc1cccc(CC)c1NC(=O)C(C#N)=c1sc(=Cc2ccc(OC(F)F)c(OC)c2)c(=O)n1C[C@@H]1CCCO1 514296043 FMJCZUHBOZSNTC-NRFANRHFSA-N 583.657 3.965 30 20 KHED C=CCn1c(SCC(=O)N(CC)[C@H]2CCS(=O)(=O)C2)nc2sc(C)c(-c3ccc(F)cc3)c2c1=O 514293808 YKUAYZRZHRHGJK-SFHVURJKSA-N 535.688 3.886 30 20 KHED CC(=O)N=C1C=CC(=C(O)/C(=C(/S)Nc2ccc3c(c2)OC(F)(F)O3)[n+]2cccc(CO)c2)C=C1 920397382 UDWHDFTWFRGGDS-UHFFFAOYSA-O 500.503 3.882 30 20 KHED C=CCn1c(S[C@@H](C)C(=O)NC2(C#N)CCCCC2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 514377141 YOENUUBXFVLBNU-IBGZPJMESA-N 530.720 3.985 30 20 KHED Cc1c(C#N)c(NC(=O)CSc2nnc(CCC(N)=O)n2CC(C)C)n(Cc2ccc(F)cc2)c1C 514390089 XLBDDMCXBAYIKH-UHFFFAOYSA-N 511.627 3.560 30 20 KHED C=CCn1c(S[C@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N(CC)CC)c2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514292922 PIPILVJOYWLGLA-JOCHJYFZSA-N 662.860 3.610 30 20 KHED COCCCn1c(SCC(=O)N(CCC#N)c2cc(C)cc(C)c2)nc2cc(C(=O)OC)ccc2c1=O 514292074 KQJBATYILGAEHL-UHFFFAOYSA-N 522.627 3.875 30 20 KHED COc1cc(C=c2sc(=C(C#N)C(=O)c3ccc(C(C)(C)C)cc3)n(C[C@H]3CCCO3)c2=O)cc(OC)c1OC 514394099 PAJBDVPBZLHPDI-JOCHJYFZSA-N 562.688 3.798 30 20 KHED Cc1c(C#N)c(NC(=O)CSc2nnc(CCC(N)=O)n2Cc2ccco2)n(C2CCCCC2)c1C 514405199 RSEMAIGASLCFQU-UHFFFAOYSA-N 509.636 3.863 30 20 KHED COc1cc(C=c2sc(=C(C#N)C(=O)C(C)(C)C)n(C[C@H]3CCCO3)c2=O)cc(OC)c1OCc1ccccc1 514387545 JBIIDBRSAOVDGQ-JOCHJYFZSA-N 562.688 3.803 30 20 KHED CCCN1C(=O)[C@@H]2[C@@H](N=C(C3CCCC3)N2COC(=O)C(C)(C)C)N(CCCOS(=O)(=O)c2ccc(C)cc2)C1=O 102240091 ODWBQOIFOYLDDA-ZCYQVOJMSA-N 590.743 3.910 30 20 KHED N#Cc1c(NC(=O)C2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])CC2)sc2c1CCCCC2 514377930 PEQOLCWZUQDXPF-UHFFFAOYSA-N 573.697 3.673 30 20 KHED C=CCn1c(SCC(=O)c2cc(C)n([C@@H](C)COC)c2C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514291767 IFPVTQPNJYQYRF-FQEVSTJZSA-N 573.741 3.753 30 20 KHED C=CCN(C(=O)CCC(=O)N(CC(C)C)c1c(O)nc(=O)n(CCCC)c1N)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 514402822 RLSKKLNGJQYTAE-UHFFFAOYSA-N 630.793 3.847 30 20 KHED C=CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)nnc1-c1ccccc1OC 514386270 IVAQCXYSCKQADV-UHFFFAOYSA-N 587.724 3.679 30 20 KHED C=CCn1c(S[C@H](C)C(=O)N2CCN(C(=O)c3ccco3)CC2)nc2sc3c(c2c1=O)CCCC3 514401906 BIHIKNXIGDEGPX-MRXNPFEDSA-N 512.657 3.581 30 20 KHED C=CCn1c(SCC(=O)Nc2cc(C)nn2[C@@H]2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CCCCC3 514382306 INZBWRKTEGESKY-MRXNPFEDSA-N 547.728 3.508 30 20 KHED C=CCn1c(SCC(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)nc2sc(C)c(-c3ccc(F)cc3)c2c1=O 514293803 YKUAYZRZHRHGJK-GOSISDBHSA-N 535.688 3.886 30 20 KHED C=CCn1c(SCc2nc(O)c3c4c(sc3n2)CCC4)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514293063 RFAASUNDKMXNLX-UHFFFAOYSA-N 570.722 3.643 30 20 KHED N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)CC1 514387630 LEFGRPSKPQECRJ-JOCHJYFZSA-N 539.460 3.942 30 20 KHED C=CCn1c(SCC(=O)N(c2c(O)nc(=O)n(CCCC)c2N)C2CCCC2)nc2cc(Cl)ccc2c1=O 514386110 DEUOKEYSLCCGAP-UHFFFAOYSA-N 559.092 3.948 30 20 KHED C=CCn1c(S[C@H](C)C(=O)NC2(C#N)CCCCC2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 514377142 YOENUUBXFVLBNU-LJQANCHMSA-N 530.720 3.985 30 20 KHED C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)nnc1[C@@H]1COc2ccccc2O1 514375743 VZQSVDFWTUGKFK-GLDPYIMESA-N 585.708 3.505 30 20 KHED CCCCn1c(SCC(=O)Nc2sccc2C#N)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 514376300 GXYLTBJXWWLRSE-UHFFFAOYSA-N 519.674 3.521 30 20 KHED CCCCn1c(CCC(=O)NCCSCc2ccccc2C#N)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 514300536 NOZFUNHPWOWQOW-UHFFFAOYSA-N 569.753 3.711 30 20 KHED C=CCn1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 514375870 XYAAEVIOBGYQIG-UHFFFAOYSA-N 573.741 3.630 30 20 KHED CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCCSCc1ccccc1C#N)n2CC 514303018 IWKGCKRYWQANRF-UHFFFAOYSA-N 527.716 3.941 30 20 KHED CN(C)CCCn1c(SC[C@H](O)COc2ccc(CC#N)cc2)nc2sc3c(c2c1=O)CCCC3 514401257 QVGPWIKYXHIQFH-LJQANCHMSA-N 512.701 3.887 30 20 KHED C=CCn1c(SCC(=O)N(CCCC)c2c(O)nc(=O)n(CC(C)C)c2N)nc2cc(Cl)ccc2c1=O 514292865 NGIIHOXTFWFXAA-UHFFFAOYSA-N 547.081 3.662 30 20 KHED N#Cc1c(NC(=O)CCN2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)sc2c1CCC2 514391579 LUBDBTSRYDGKGC-UHFFFAOYSA-N 505.566 3.712 30 20 KHED CC[C@@H](C)c1ccc(NC(=O)C(C#N)=c2sc(=Cc3cc(OC)c(OC)c(OC)c3)c(=O)n2C[C@@H]2CCCO2)cc1 514383181 ZVGAOLKUEDWSLT-XXBNENTESA-N 577.703 3.770 30 20 KHED Cc1c(C#N)c(SCC(=O)N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)nc2c1CCC2 514402593 PNOSPJIPCJAMLX-UHFFFAOYSA-N 517.577 3.644 30 20 KHED C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)c1 514295103 ANRABEXGPWYASF-PKTZIBPZSA-N 586.654 3.895 30 20 KHED CCCCn1c(S[C@@H](C)C(=O)Nc2ccccc2C#N)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 514376536 NLYIMXOTACIZAW-SFHVURJKSA-N 527.672 3.848 30 20 KHED N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)CC1 514389559 JMSNMTVODBHWEY-HHHXNRCGSA-N 524.662 3.514 30 20 KHED CCOc1ccc(N(CCC#N)C(=O)CSc2nc3cc(C(=O)OC)ccc3c(=O)n2CCCOC)cc1 514292569 OCBUTBULFQOKII-UHFFFAOYSA-N 538.626 3.657 30 20 KHED C[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccc(F)cc1)C(=O)NC1(C#N)CCCCC1 514291062 COKMHMZIGRJCAX-OAQYLSRUSA-N 612.753 3.977 30 20 KHED CCc1ccccc1NC(=O)CN1CCN(C(=O)CSc2nc(C)cc(C(F)(F)F)c2C#N)CC1 514300342 PDJHRVXNFJHBEE-UHFFFAOYSA-N 505.566 3.718 30 20 KHED N#CC(C(=O)C1CCC1)=c1sc(=Cc2cc([N+](=O)[O-])ccc2Cl)c(=O)n1CCc1cccs1 727815166 ZQCFKEQYISPPCU-UHFFFAOYSA-N 500.001 3.648 30 20 KHED C=CCn1c(SCC(=O)N(CCCC)c2c(O)nc(=O)n(CC(C)C)c2N)nnc1-c1ccccc1OC 514293385 UOPRUKINFKYUBI-UHFFFAOYSA-N 541.678 3.566 30 20 KHED C=C(C)CN(CC)C(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1[C@H](C)COC 514374038 FSTGVDKJYGRVQX-LJQANCHMSA-N 523.725 3.700 30 20 KHED C=CCN(Cc1ccc(Cl)s1)C(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 514299708 OUAVGZJVDOOODA-UHFFFAOYSA-N 569.105 3.762 30 20 KHED CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3sccc3C#N)n2[C@H](C)COC)c1 514374849 ZBEGXPLVWBEHGB-MRXNPFEDSA-N 548.716 3.847 30 20 KHED Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N3CCCN(Cc4ccc(C#N)cc4)CC3)CC2)c(C)c1 514390554 OBTNWCFEYPUCBH-UHFFFAOYSA-N 508.688 3.619 30 20 KHED O=C(CCOC(=O)CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)OCCC(=O)ON1C(=O)CCC1=O 514278330 VNLXVUAGZGILQK-UHFFFAOYSA-N 573.598 3.859 30 20 KHED C=CCn1c(SCC(=O)N(CC(C)C)c2c(O)nc(=O)n(CC(C)C)c2N)nc2cc(Cl)ccc2c1=O 514375624 SSJAAPPGFCRXQV-UHFFFAOYSA-N 547.081 3.518 30 20 KHED COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC)[C@@H]2OP(N)OCCC#N)(c2ccccc2)c2ccc(OC)cc2)cc1 150657958 KLELJVLYCVQKBP-NEGTWAENSA-N 676.663 3.976 30 20 KHED C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)c1 514295097 ANRABEXGPWYASF-DHIUTWEWSA-N 586.654 3.895 30 20 KHED CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC3(C#N)CCCCC3)n2[C@H](C)COC)c1 514293400 RJEYLFNDSSGVQD-LJQANCHMSA-N 548.735 3.618 30 20 KHED C=CCn1c(SC[C@@H](O)COCc2ccccc2F)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 514376654 DQKIQTWKGLORDK-NRFANRHFSA-N 534.679 3.971 30 20 KHED Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)N2CCC(C#Cc3ccc(C(=O)O)cc3)CC2)c2ccccc2)C(C)C)on1 2090601665 FRIZMJMVXZSQGB-MNHGUUTPSA-N 654.764 3.921 30 20 KHED COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)CC2)cc1OC 514300548 YLITWKYQVHJQIA-OAHLLOKOSA-N 503.646 3.801 30 20 KHED O=C(NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC[C@@H]1[C@H]2CCC#CCC[C@H]21)OCC1[C@@H]2CCC#CCC[C@@H]12 2048536916 NJBQOQNHLPWBSB-DTUKZZEQSA-N 941.166 3.517 30 20 KHED O=C(NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCC1[C@@H]2CCC#CCC[C@@H]12)OCC1[C@@H]2CCC#CCC[C@@H]12 2048536926 NJBQOQNHLPWBSB-OWIHLRRYSA-N 941.166 3.517 30 20 KHED C=CCn1c(S[C@H](C)C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2Cl)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514291442 GAEZSKGYOSHVPU-HXUWFJFHSA-N 683.278 3.955 30 20 KHED C=CCO[C@H]1[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](Oc2ccc(OC)cc2)O[C@@H](COCc2ccccc2)[C@@H]1O 1857787934 UGQLXVORDHWCEW-RIOXTBHYSA-N 545.588 3.613 30 20 KHED CSCCCn1c(=C(C#N)C(=O)c2ccccc2)sc(=Cc2cc([N+](=O)[O-])ccc2Cl)c1=O 839370513 XJUHSBACKUYENJ-UHFFFAOYSA-N 500.001 3.610 30 20 KHED CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1[C@@H](C)c1ccccc1 514293255 SWQBWXMIOMGHIH-KMRXNPHXSA-N 582.752 3.722 30 20 KHED CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3sc4c(c3C#N)CCCC4)CC2)cc1 514291193 APCXJQMUXQJQDP-UHFFFAOYSA-N 501.630 3.715 30 20 KHED C=CCn1c(S[C@H](C(=O)N2CCc3ccccc3C2)C(C)C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514404906 MZLANERVFFVJIT-SANMLTNESA-N 581.764 3.854 30 20 KHED CC(C)[C@H](NC(=O)CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1 2048524602 UKSUTABXRCDSHE-IKYOIFQTSA-N 694.833 3.699 30 20 KHED C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)c1 514380599 QBYNRIBOIRDYRH-RTWAWAEBSA-N 553.102 3.530 30 20 KHED COC(=O)c1sc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(SCc4ccc(C#N)cc4)s3)CC2)c(C(=O)OC)c1C 514301923 HYQAFNDACYDQCE-UHFFFAOYSA-N 635.771 3.685 30 20 KHED C=CCn1c(SCC(=O)c2cc(C)n([C@H]3CCS(=O)(=O)C3)c2C)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 514403920 TZKFFKGDIDSTFK-QFIPXVFZSA-N 605.808 3.915 30 20 KHED C=CCn1c(SCC(=O)N(Cc2ccccc2)C(C)C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514291771 IGCFMGMKYLRLIP-UHFFFAOYSA-N 555.726 3.681 30 20 KHED C=CCn1c(SCC(=O)N2CCN(C(=O)c3cccs3)CC2)nc2sc3c(c2c1=O)CCCC3 514383670 IJQGCQMVZYEJRT-UHFFFAOYSA-N 514.698 3.661 30 20 KHED C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)c1 514380595 QBYNRIBOIRDYRH-LEWJYISDSA-N 553.102 3.530 30 20 KHED C=CCn1c(S[C@H](C)C(=O)NCCC2=CCCCC2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514374650 FKBBAGUVIHERAY-HXUWFJFHSA-N 545.731 3.639 30 20 KHED C=CCn1c(SC[C@H](O)COCc2ccccc2F)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 514376655 DQKIQTWKGLORDK-OAQYLSRUSA-N 534.679 3.971 30 20 KHED N#CC1(NC(=O)COc2ccc(S(=O)(=O)c3ccc(OCC(=O)NC4(C#N)CCCCC4)cc3)cc2)CCCCC1 514296254 GYHCZSTVQFXYQZ-UHFFFAOYSA-N 578.691 3.962 30 20 KHED N#CCCN(C(=O)CN1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1)c1cccc(Cl)c1 514300470 VLYPKFLULLVKAA-UHFFFAOYSA-N 523.943 3.742 30 20 KHED C=CCn1c(S[C@H](CCCC)C(=O)Nc2cc(C)on2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514393396 ZHIRAAIEGUXSBP-OAQYLSRUSA-N 560.702 3.738 30 20 KHED CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N[C@](C)(C#N)C3CC3)n2CC(C)C)c1 514375398 ORTSCBCFYFNDQT-XMMPIXPASA-N 518.709 3.532 30 20 KHED COc1ccc(OC)c(N/C(S)=C(/C(O)=C2C=CC(=NS(C)(=O)=O)C=C2)[n+]2ccc(C)cc2)c1 728558327 KJMYPQYHTVYUHX-UHFFFAOYSA-O 500.622 3.806 30 20 KHED CN(c1ccc(C#N)c(Cl)c1)[C@H]1CC[C@H](NC(=O)c2ccc(N3CCN(C4CN(c5ccc6c(c5)C(=O)N([C@H]5CCC(=O)NC5=O)C6=O)C4)CC3)cc2)CC1 2090608568 LUCHABJUYSYJAT-HFAAXNRMSA-N 763.299 3.801 30 20 KHED N#Cc1ccccc1CSCCNC(=O)C1CCN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1 514389990 UQHJHUMZELZKSQ-UHFFFAOYSA-N 527.590 3.907 30 20 KHED N#Cc1ccsc1NC(=O)CCN1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 514380313 HVKVUOULNFHLBI-UHFFFAOYSA-N 540.511 3.992 30 20 KHED C=CCn1c(S[C@@H](C)C(=O)NCCC2=CCCCC2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514374648 FKBBAGUVIHERAY-FQEVSTJZSA-N 545.731 3.639 30 20 KHED C=CCn1c(SCC(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)nnc1[C@@H]1COc2ccccc2O1 514389385 FLDLDZDGMGYBQD-VWLOTQADSA-N 581.720 3.833 30 20 KHED C=CCn1c(SCC(=O)c2cc(C)n([C@H](C)COC)c2C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514291768 IFPVTQPNJYQYRF-HXUWFJFHSA-N 573.741 3.753 30 20 KHED C=CCn1c(S[C@H](C)C(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)nc2sc3c(c2c1=O)CCCC3 514395803 UNVTUUCANUDFAY-LSDHHAIUSA-N 532.713 3.528 30 20 KHED C=CCN(C(=O)CN1CCCN(S(C)(=O)=O)CC1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1 514389522 IBADYNPZEBLOMH-UHFFFAOYSA-N 503.477 3.603 30 20 KHED CCCCn1c(SCC(=O)Nc2ccc(CC#N)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 514384232 LWVDQXPQBCBDKJ-UHFFFAOYSA-N 527.672 3.654 30 20 KHED COC(=O)CCCn1c(=C(C#N)C(=O)C(C)(C)C)sc(=Cc2cc(OC)c(OCc3ccccc3)c(OC)c2)c1=O 514401734 CQWYYQOFGXSLHD-UHFFFAOYSA-N 578.687 3.577 30 20 KHED CS(=O)(=O)N=C1C=CC(=C(O)/C(=C(/S)NC23CC4CC(CC(C4)C2)C3)[n+]2cccc(O)c2)C=C1 728556509 NHORWQBZUKJBDV-UHFFFAOYSA-O 500.666 3.633 30 20 KHED C=CCn1c(SCC(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)nnc1-c1cccc(C)c1 514386573 TXMRBKWHCYWYNF-UHFFFAOYSA-N 518.687 3.931 30 20 KHED C[C@@H]1CCc2c(sc(NC(=O)C3CCN(c4ccc(S(=O)(=O)N5CCOCC5)cc4[N+](=O)[O-])CC3)c2C#N)C1 514377582 AMJRPGVLAWZZJF-QGZVFWFLSA-N 573.697 3.529 30 20 KHED C=CCn1c(SCC(=O)c2cc(C)n([C@@H]3CCS(=O)(=O)C3)c2C)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 514403916 TZKFFKGDIDSTFK-JOCHJYFZSA-N 605.808 3.915 30 20 KHED C=CCn1c(S[C@H](C)C(=O)N2CCCc3ccccc32)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514374809 HUIQRHJQWKYAQT-HXUWFJFHSA-N 553.710 3.612 30 20 KHED COc1cc(C=c2sc(=C(C#N)C(=O)C(C)(C)C)n(C[C@@H]3CCCO3)c2=O)cc(OC)c1OCc1ccccc1 514387549 JBIIDBRSAOVDGQ-QFIPXVFZSA-N 562.688 3.803 30 20 KHED COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(/N=C/N(C)C)nc43)[C@H](F)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 150660802 YYXHJLCVHPOJDK-MNAIGNTBSA-N 642.688 3.963 30 20 KHED C=CCn1c(SCC(=O)N(CCCC)c2c(O)nc(=O)n(CC(C)C)c2N)nnc1-c1cccc(C)c1 514374339 AOXIKUWZZYQAME-UHFFFAOYSA-N 525.679 3.865 30 20 KHED C=CCn1c(SCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CCC3 514292848 ORJGSRZKDGAMJN-KRWDZBQOSA-N 521.730 3.573 30 20 KHED Cc1c(-n2nnnc2S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)c(=O)n(-c2ccccc2)n1C 514391101 ZXZNNNBGPRBXHR-MRXNPFEDSA-N 534.671 3.782 30 20 KHED C=CCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N(CC)CC 514292905 PWXZSWQBOYCLCT-UHFFFAOYSA-N 618.757 3.780 30 20 KHED CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N(C)C3(C#N)CCCCC3)n2[C@H](C)COC)c1 514292825 MPXAYLCAOHXFSZ-HXUWFJFHSA-N 562.762 3.960 30 20 KHED N#CCC[C@H](C#N)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1 514293871 ZGNGVPNCNCBGKR-GOSISDBHSA-N 500.650 3.617 30 20 KHED COc1cc(C=c2sc(=C(C#N)c3nnc4n3CCCCC4)n(-c3ccc(C(C)C)cc3)c2=O)cc(OC)c1OC 514298275 YSHZUYCQSTVIFU-UHFFFAOYSA-N 571.703 3.917 30 20 KHED CN(c1ccc(C#N)c(Cl)c1)[C@H]1CC[C@H](NC(=O)c2ccc(N3CCN(C4CN(c5ccc6c(c5)C(=O)N([C@@H]5CCC(=O)NC5=O)C6=O)C4)CC3)cc2)CC1 2090608569 LUCHABJUYSYJAT-IKXMMLORSA-N 763.299 3.801 30 20 KHED N#Cc1ccc(CSc2nnc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCCCC3)s2)cc1 514379140 MUJSRHKDDQNTOQ-UHFFFAOYSA-N 584.749 3.966 30 20 KHED C=CCn1c(S[C@@H](C)C(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)nc2sc3c(c2c1=O)CCCC3 514395801 UNVTUUCANUDFAY-GJZGRUSLSA-N 532.713 3.528 30 20 KHED C=CCn1c(SCC(=O)c2ccc3c(c2)CCN3S(=O)(=O)CC)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 514383253 FMUQWHPMJCOVQZ-UHFFFAOYSA-N 603.792 3.849 30 20 KHED C=CCn1c(S[C@@H](C)C(=O)N2CCN(C(=O)c3ccco3)CC2)nc2sc3c(c2c1=O)CCCC3 514401905 BIHIKNXIGDEGPX-INIZCTEOSA-N 512.657 3.581 30 20 KHED C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 514292628 OQVICDXZOKAQJS-FQEVSTJZSA-N 620.823 3.968 30 20 KHED N#CCCN(C(=O)CN1CCN(CC(=O)N(CCC#N)c2cccc(Cl)c2)CC1)c1cccc(Cl)c1 514393648 IGCWOSTZUWRAPF-UHFFFAOYSA-N 527.456 3.805 30 20 KHED C=CCn1c(SCC(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)nnc1-c1ccoc1C 514405399 VKFJZBUSKSJICL-UHFFFAOYSA-N 508.648 3.524 30 20 KHED C=CCn1c(SCC(=O)NC(C2CC2)C2CC2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 514402026 JOKIYBXFDSIODG-UHFFFAOYSA-N 503.694 3.559 30 20 KHED C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)nnc1[C@@H]1COc2ccccc2O1 514375745 VZQSVDFWTUGKFK-JXQFQVJHSA-N 585.708 3.505 30 20 KHED C[C@@H]1CCc2c(sc(NC(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)c2C#N)C1 514377676 DUXPLVMPPGSHLF-MRXNPFEDSA-N 515.657 3.945 30 20 KHED C=CCn1c(SCCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)nnc1-c1ccncc1 514391534 KTNCXKCCONDFEL-UHFFFAOYSA-N 542.687 3.830 30 20 KHED N#Cc1ccccc1CSCCNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1 514301159 VUWNACDYKOTVSC-UHFFFAOYSA-N 571.725 3.907 30 20 KHED C=CCOc1ccccc1CN(C(=O)CSc1nnc(O)n1C[C@H]1CCCO1)c1ccc2c(c1)OCCO2 514383677 ILSYPPPUGGICFZ-OAQYLSRUSA-N 538.626 3.824 30 20 KHED C=C[C@@]1(C)CC(=O)[C@]23OC(C)(C)O[C@@H]4CCC(C)(C)[C@H]([C@H](OC(=O)CCN(C)C)[C@H](OC(C)=O)[C@@]2(C)O1)[C@]43C 2332239673 WENVSNPGDRIGGQ-JMWNLQPDSA-N 549.705 3.821 30 20 KHED N#CCc1ccc(OC[C@H](O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2C2CCCC2)cc1 514376291 GNYJCNDOKDPHPV-DEOSSOPVSA-N 583.736 3.679 30 20 KHED COCCCn1cc(C(=O)c2cc(F)ccc2OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc(C#N)c1=O 514290988 CGXRUBBGDHARAK-UHFFFAOYSA-N 521.589 3.590 30 20 KHED N/C(=C\C(=O)N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F)Cc1cc(F)c(F)cc1F 2048532270 TUPPDEJLLCJDNU-XIEDVDOYSA-N 620.476 3.677 30 20 KHED C[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCCCC1)C(=O)N(C)CCC#N 514402910 STNKUJGEWMRMIX-HXUWFJFHSA-N 560.746 3.714 30 20 KHED C[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCCCC1)C(=O)N(C)CCC#N 514402906 STNKUJGEWMRMIX-FQEVSTJZSA-N 560.746 3.714 30 20 KHED N#CCc1ccc(OC[C@@H](O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2C2CCCC2)cc1 514376292 GNYJCNDOKDPHPV-XMMPIXPASA-N 583.736 3.679 30 20 KHED C=CCn1c(SCC(=O)NCCCN2CCCC2=O)nc2sc(C)c(-c3ccc(F)cc3)c2c1=O 514291904 IWEZDGKOAHGBGM-UHFFFAOYSA-N 514.648 3.979 30 20 KHED COc1cc(C=c2sc(=C(C#N)c3nnc4n3CCCCC4)n(C[C@H]3CCCO3)c2=O)ccc1OCc1ccccc1 514298304 ZVWODSKGGVMRQK-XMMPIXPASA-N 583.714 3.546 30 20 KHED CCCN1C(=O)[C@H]2[C@@H](N=C(C3CCCC3)N2COC(=O)C(C)(C)C)N(CCCOS(=O)(=O)c2ccc(C)cc2)C1=O 102240105 ODWBQOIFOYLDDA-NOZRDPDXSA-N 590.743 3.910 30 20 KHED CCc1cccc(CC)c1NC(=O)C(C#N)=c1sc(=Cc2ccc(OC(F)F)c(OC)c2)c(=O)n1C[C@H]1CCCO1 514296047 FMJCZUHBOZSNTC-OAQYLSRUSA-N 583.657 3.965 30 20 KHED N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CC1 514388601 QNXQBZLUIQWSIX-QFIPXVFZSA-N 538.567 3.654 30 20 KHED COc1cc(C=c2sc(=C(C#N)c3nnc4n3CCCCC4)n(C[C@@H]3CCCO3)c2=O)ccc1OCc1ccccc1 514298303 ZVWODSKGGVMRQK-DEOSSOPVSA-N 583.714 3.546 30 20 KHED C[C@H]1CCc2c(sc(NC(=O)C3CCN(c4ccc(S(=O)(=O)N5CCOCC5)cc4[N+](=O)[O-])CC3)c2C#N)C1 514377581 AMJRPGVLAWZZJF-KRWDZBQOSA-N 573.697 3.529 30 20 KHED O=Cc1c(F)c(F)c(OCCOCCOCCOCCOCCOCCOc2c(F)c(F)c(C=O)c(F)c2F)c(F)c1F 2332239827 DBAPLEQGTDSSBG-UHFFFAOYSA-N 634.469 3.965 30 20 KHED C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 514383809 LWKDJGSHTVGQIS-IBGZPJMESA-N 525.096 3.747 30 20 KHED C=CCN(C(=O)C1CCN(S(=O)(=O)c2sc(C(=O)OC)c(C)c2C(=O)OC)CC1)c1nc2c(s1)CCCC2 514292661 NNYGDGHVTGXRJM-UHFFFAOYSA-N 581.738 3.585 30 20 KHED C=CCn1c(SCC(=O)Nc2cc(C)nn2[C@H]2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CCCCC3 514382305 INZBWRKTEGESKY-INIZCTEOSA-N 547.728 3.508 30 20 KHED CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)C(=O)N(CCC#N)c3ccccc3)n2C)c1 514293556 VLVLXPOBHWFFFE-LJQANCHMSA-N 526.688 3.940 30 20 KHED CN(C)CCCn1c(SC[C@@H](O)COc2ccc(CC#N)cc2)nc2sc3c(c2c1=O)CCCC3 514401256 QVGPWIKYXHIQFH-IBGZPJMESA-N 512.701 3.887 30 20 KHED N#Cc1ccc(N2CC[C@H](N3CCN(CC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)C2=O)cc1 514404795 NCGGWAUSCPMFAR-NRFANRHFSA-N 505.928 3.592 30 20 KHED C=CCn1c(SC[C@@H](O)COCc2ccc(OC)cc2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 514292782 MUHURFRDTXKXHI-QFIPXVFZSA-N 546.715 3.840 30 20 KHED Cc1nc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)n(C2CCCCC2)c1C 514386617 VKECJYUEOVEDRM-UHFFFAOYSA-N 501.678 3.502 30 20 KHED Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)n1 514404909 NCDSEKXEDGDGIE-UHFFFAOYSA-N 558.604 3.819 30 20 KHED CSCCCn1c(=C(C#N)C(=O)c2ccccc2)sc(=Cc2ccc(Cl)c([N+](=O)[O-])c2)c1=O 839371888 IBGZEZMQRGTTOH-UHFFFAOYSA-N 500.001 3.610 30 20 KHED CCCN1C(=O)[C@@H]2[C@H](N=C(C3CCCC3)N2COC(=O)C(C)(C)C)N(CCCOS(=O)(=O)c2ccc(C)cc2)C1=O 102240083 ODWBQOIFOYLDDA-UKILVPOCSA-N 590.743 3.910 30 20 KHED C=CCn1c(S[C@@H](C)C(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)nc2sc3c(c2c1=O)CCCC3 514395800 UNVTUUCANUDFAY-CABCVRRESA-N 532.713 3.528 30 20 KHED Cc1ccc(S(=O)(=O)OCCOc2ccccc2OCCOS(=O)(=O)c2ccc(C)cc2)cc1 3123308 YGDKRYNTGOUJKA-UHFFFAOYSA-N 506.598 3.872 30 20 KHED CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2sc3c(c2C#N)CCCCC3)c([N+](=O)[O-])c1 514292504 LICKTYKBYYMVBK-UHFFFAOYSA-N 506.606 3.845 30 20 KHED C=CCn1c(SCC(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)nnc1-c1ccc(OC)cc1 514386057 BGPISKOZLSKYRF-UHFFFAOYSA-N 534.686 3.632 30 20 KHED C=CCN(Cc1cccs1)C(=O)[C@@H](C)Sc1nc2cc(C(=O)OC)ccc2c(=O)n1CCCOC 514396036 ZVJSZVYJPBJKGM-QGZVFWFLSA-N 515.657 3.977 30 20 KHED C=C(C)CN(CC)C(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1 514375883 YRHIZZXZNNDBBL-UHFFFAOYSA-N 533.720 3.598 30 20 KHED CC(C)Oc1ccc(N/C(S)=C(/C(O)=C2C=CC(=NS(C)(=O)=O)C=C2)[n+]2cccc(O)c2)cc1 728558516 OKEJSXIWUDGTJT-UHFFFAOYSA-O 500.622 3.974 30 20 KHED C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)c1 514380601 QBYNRIBOIRDYRH-SFTDATJTSA-N 553.102 3.530 30 20 KHED C=CCOc1ccccc1CN(C(=O)CSc1nnc(O)n1C[C@@H]1CCCO1)c1ccc2c(c1)OCCO2 514383675 ILSYPPPUGGICFZ-NRFANRHFSA-N 538.626 3.824 30 20 KHED C=CCN(Cc1ccc(Cl)s1)C(=O)C1CCN(S(=O)(=O)c2sc(C(=O)OC)c(C)c2C(=O)OC)CC1 514299325 LIEYNHGIRLKCJT-UHFFFAOYSA-N 575.130 3.960 30 20 KHED C[C@@](O)(CS(C)(=O)=O)C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)nc3CC[C@@H]12 2048534657 ABWRUZQNZVGUGR-SYMSJMEQSA-N 678.620 3.816 30 20 KHED CCOCCCn1c(=C(C#N)C(=O)Nc2c(CC)cccc2CC)sc(=Cc2ccc(C)s2)c1=O 514297622 QBBXAHAHHMDWDS-UHFFFAOYSA-N 509.697 3.973 30 20 KHED CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3sccc3C#N)n2[C@@H](C)COC)c1 514374848 ZBEGXPLVWBEHGB-INIZCTEOSA-N 548.716 3.847 30 20 KHED CCCCCN(C(=O)CCC(=O)NCC#Cc1cccc(C(F)(F)F)c1)c1c(O)nc(=O)n(CCCC)c1N 514393961 CYOQICYDJYTJTH-UHFFFAOYSA-N 549.594 3.821 30 20 KHED C=CCn1c(SCC(=O)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)nc2scc(-c3cccs3)c2c1=O 514384411 PKCJQQFJSMEGGG-IAGOWNOFSA-N 565.764 3.659 30 20 KHED CCc1cccc(CC)c1NC(=O)C(C#N)=c1sc(=Cc2ccccc2C(F)(F)F)c(=O)n1CCN1CCOCC1 514381722 POZHCLLLDGYYPX-UHFFFAOYSA-N 584.664 3.527 30 20 KHED C=CCNC(=O)Nc1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)c2)cc1 514395805 UPRAKUYHPYIXEI-HDICACEKSA-N 500.621 3.922 30 20 KHED COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)CC2)cc1OC 514300545 YLITWKYQVHJQIA-HNNXBMFYSA-N 503.646 3.801 30 20 KHED CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N[C@@](C)(C#N)C3CC3)n2CC(C)C)c1 514375396 ORTSCBCFYFNDQT-DEOSSOPVSA-N 518.709 3.532 30 20 KHED C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)c1 514380598 QBYNRIBOIRDYRH-NHCUHLMSSA-N 553.102 3.530 30 20 KHED C=CCn1c(SC[C@@H](O)COc2ccccc2C(C)C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514401138 NHFYQXIYNYHOMY-QFIPXVFZSA-N 558.726 3.807 30 20 KHED N#CC1(NC(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2Cc2ccc(F)cc2)CCCCC1 514374878 HAUCHTPXOYFZQJ-UHFFFAOYSA-N 598.726 3.588 30 20 KHED C=CCn1c(S[C@H](C)C(=O)N(CC)Cc2ccccc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514375242 NLBOVWJOPOXSJL-OAQYLSRUSA-N 555.726 3.681 30 20 KHED N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)CC1 514389560 JMSNMTVODBHWEY-MHZLTWQESA-N 524.662 3.514 30 20 KHED COC(=O)c1sc(S(=O)(=O)N2CCC(C(=O)Nc3sc4c(c3C#N)CCCCC4)CC2)c(C(=O)OC)c1C 514292485 LVFGBOYOIKKZQV-UHFFFAOYSA-N 579.722 3.871 30 20 KHED C=CCn1c(SCC(=O)N(CCOC)c2c(O)nc(=O)n(Cc3ccccc3)c2N)nc2sc3c(c2c1=O)CCCCC3 514402687 KURRYOVXYOHCEC-UHFFFAOYSA-N 622.773 3.577 30 20 KHED C=CCn1c(SCC(=O)N(CCC(N)=O)c2ccccc2OC)nc2sc3c(c2c1=O)CCCC3 514389904 QUDQKSMULPSNDH-UHFFFAOYSA-N 512.657 3.532 30 20 KHED C=CCNC(=O)Nc1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)c2)cc1 514395807 UPRAKUYHPYIXEI-ROUUACIJSA-N 500.621 3.922 30 20 KHED N#CCC[C@@H](C#N)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1 514293877 ZGNGVPNCNCBGKR-SFHVURJKSA-N 500.650 3.617 30 20 KHED Cc1c(-n2nnnc2S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)c(=O)n(-c2ccccc2)n1C 514391100 ZXZNNNBGPRBXHR-INIZCTEOSA-N 534.671 3.782 30 20 KHED CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N[C@](C)(C#N)C3CC3)n2-c2ccccc2)c1 514375685 UBLVCRYEGFQJLC-AREMUKBSSA-N 538.699 3.865 30 20 KHED C=C(C)[C@@]12O[C@@]3(/C=C/C=C/CCCCC)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)c1ccccc1 169676993 CGSGRJNIABXQJQ-IOZZVXEASA-N 648.749 3.704 30 20 KHED CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1[C@H](C)c1ccccc1 514293257 SWQBWXMIOMGHIH-PIKZIKFNSA-N 582.752 3.722 30 20 KHED CSCCCn1c(=C(C#N)C(=O)c2cccc(Cl)c2)sc(=Cc2ccc([N+](=O)[O-])cc2)c1=O 590995605 MCQATRYIKRIDPM-UHFFFAOYSA-N 500.001 3.610 30 20 KHED C=CCn1c(SCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CCC3 514292850 ORJGSRZKDGAMJN-QGZVFWFLSA-N 521.730 3.573 30 20 KHED C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)c1 514295105 ANRABEXGPWYASF-XZOQPEGZSA-N 586.654 3.895 30 20 KHED C=CCn1c(S[C@@H](C(=O)N2CCc3ccccc3C2)C(C)C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514404905 MZLANERVFFVJIT-AREMUKBSSA-N 581.764 3.854 30 20 KHED CCCc1ccc(C(=O)C(C#N)=c2sc(=Cc3cc(OC)c(OC)c(OC)c3)c(=O)n2CCCOCC)cc1 514381353 BBERGADOLFJHFU-UHFFFAOYSA-N 550.677 3.701 30 20 KHED COc1ccccc1Cn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)NC3(C#N)CCCCC3)nnc12 514376116 CBLSZJWTCLLJRH-GOSISDBHSA-N 516.627 3.924 30 20 KHED C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccc(C)c(S(=O)(=O)N(CC)CC)c1 514391647 OATTXMNIOIJORK-UHFFFAOYSA-N 534.752 3.562 30 20 KHED Cc1cc(C(=O)ON2C(=O)CCC2=O)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)O)c2ccccc12 165276227 AAYSIOJYGRABGS-UHFFFAOYSA-O 591.618 3.615 30 20 KHED in-vitro CCN(CC)S(=O)(=O)c1ccc2nnc(SCC(=O)Nc3c(C#N)c(C)c(C)n3C3CCCC3)n2c1 514393208 RLBHNVNMHRTHJP-UHFFFAOYSA-N 529.692 3.896 30 20 KHED COc1cc(CCC2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)CC2)cc(OC)c1 514392951 ILXDOLOGOLEMMT-UHFFFAOYSA-N 525.671 3.848 30 20 KHED N#CC(C(=O)C1CCC1)=c1sc(=Cc2ccc(Cl)c([N+](=O)[O-])c2)c(=O)n1CCc1cccs1 727814411 GZZFELPUDPOVMW-UHFFFAOYSA-N 500.001 3.648 30 20 KHED CC(=O)Nc1ccc(S(=O)(=O)O)c2c1C(=O)/C(=N\Nc1ccc(N=Nc3ccc(S(=O)(=O)O)cc3)c3ccc(S(=O)(=O)O)cc13)C(S(=O)(=O)O)=C2 255974388 GLYGUVLXVFKNKD-GGIVVAOXSA-N 779.765 3.847 30 20 KHED Cc1sc2nc(CN3CCN(CCC(=O)Nc4sc5c(c4C#N)CCCC5)CC3)nc(O)c2c1C 514390221 BYNIZMYJAUNYOP-UHFFFAOYSA-N 510.689 3.972 30 20 KHED C=CCOC(=O)N/C(=N/CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)NC(=O)OC=C 1775937694 KUEZHCWGOHVAJG-QHCPKHFHSA-N 550.568 3.896 30 20 KHED CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N[C@@](C)(C#N)C3CC3)n2-c2ccccc2)c1 514375686 UBLVCRYEGFQJLC-SANMLTNESA-N 538.699 3.865 30 20 KHED COc1ccccc1Cn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)NC3(C#N)CCCCC3)nnc12 514376117 CBLSZJWTCLLJRH-SFHVURJKSA-N 516.627 3.924 30 20 KHED C=CCn1c(SCC(=O)N(c2c(O)nc(=O)n(CCCC)c2N)C2CCCC2)nnc1-c1ccoc1C 514385590 NLMVYYMOJYWRQW-UHFFFAOYSA-N 527.651 3.745 30 20 KHED C=CCn1c(S[C@@H](C)C(=O)N2CCCc3ccccc32)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514374808 HUIQRHJQWKYAQT-FQEVSTJZSA-N 553.710 3.612 30 20 KHED C[C@H]1CCc2c(sc(NC(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)c2C#N)C1 514377675 DUXPLVMPPGSHLF-INIZCTEOSA-N 515.657 3.945 30 20 KHED C=CCn1c(SCCC(=O)Nc2cc(C)on2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 514378101 RHRKGCWPYFPQPD-UHFFFAOYSA-N 504.638 3.579 30 20 KHED C=C(C)CN(CC)C(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1[C@@H](C)COC 514374037 FSTGVDKJYGRVQX-IBGZPJMESA-N 523.725 3.700 30 20 KHED C=CCn1c(SCc2nc(N)c3c4c(sc3n2)CCCC4)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514390723 UHUQNCNGKSVNLO-UHFFFAOYSA-N 583.765 3.910 30 20 KHED CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1[C@@H](C)c1ccccc1 514293258 SWQBWXMIOMGHIH-RBTNQOKQSA-N 582.752 3.722 30 20 KHED O=C(NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC[C@@H]1[C@H]2CCC#CCC[C@H]21)OCC1[C@H]2CCC#CCC[C@H]12 2048536919 NJBQOQNHLPWBSB-LHJZJJNDSA-N 941.166 3.517 30 20 KHED C=CCn1c(SCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccc(OC)cc1 514375325 OMANRCOCZXPKLI-HXUWFJFHSA-N 504.678 3.580 30 20 KHED Nc1ccc2c(c1)C(=O)/C(=N/Nc1ccc(-c3ccc(N/N=C4\C=CC(=O)C(C(=O)O)=C4)cc3)cc1)C(S(=O)(=O)O)=C2 135998381 QUYFXQBNYQFNSA-IWNXZFPOSA-N 583.582 3.747 30 20 KHED C=CCn1c(SCC(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)nc2scc(-c3cccs3)c2c1=O 514384410 PKCJQQFJSMEGGG-DLBZAZTESA-N 565.764 3.659 30 20 KHED C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)nnc1[C@H]1COc2ccccc2O1 514375747 VZQSVDFWTUGKFK-YDIMBITNSA-N 585.708 3.505 30 20 KHED C=CCn1c(SCC(=O)Nc2nc(CC(=O)OC)cs2)nc2sc3c(c2c1=O)CCCCC3 514375302 NFMFJKSVWUQVPM-UHFFFAOYSA-N 504.659 3.816 30 20 KHED CCCCCN(C(=O)CCC(=O)NCCSCc1ccccc1C#N)c1c(O)nc(=O)n(CCCC)c1N 514300275 NBGYKLFCUAFTLU-UHFFFAOYSA-N 542.706 3.556 30 20 KHED CC[C@H](c1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)n1CCN1CCOCC1)N(C)C 514389961 SYWJFZNILNMUKQ-RUZDIDTESA-N 564.760 3.692 30 20 KHED Cc1c(C#N)c(NC(=O)CSc2nnc(N3CCOCC3)n2CC(C)C)n(Cc2ccccc2)c1C 514389923 ROVQLCFLZQOYRS-UHFFFAOYSA-N 507.664 3.840 30 20 KHED COc1ccc(OC)c(N/C(S)=C(/C(O)=C2C=CC(=NS(C)(=O)=O)C=C2)[n+]2cccc(C)c2)c1 728558761 QNTCKRPYUZQGJM-UHFFFAOYSA-O 500.622 3.806 30 20 KHED C=CCn1c(S[C@@H](CCCC)C(=O)Nc2cc(C)on2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514393395 ZHIRAAIEGUXSBP-NRFANRHFSA-N 560.702 3.738 30 20 KHED CC[C@@H](c1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)n1CCN1CCOCC1)N(C)C 514389962 SYWJFZNILNMUKQ-VWLOTQADSA-N 564.760 3.692 30 20 KHED C=CCn1c(SCC(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)nc2scc(-c3cccs3)c2c1=O 514384413 PKCJQQFJSMEGGG-SJORKVTESA-N 565.764 3.659 30 20 KHED CCn1cc(N/C(S)=C(/C(O)=C2C=CC(=NS(C)(=O)=O)C=C2)[n+]2ccc(C(C)(C)C)cc2)cn1 728558315 KENCDJXTZGDWHJ-UHFFFAOYSA-O 500.670 3.995 30 20 KHED C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1 514374484 DBYMZUXRTLCYTG-IBGZPJMESA-N 522.668 3.623 30 20 KHED C=CCn1c(S[C@@H](C)C(=O)N(CC)Cc2ccccc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514375241 NLBOVWJOPOXSJL-NRFANRHFSA-N 555.726 3.681 30 20 KHED C=CCOc1ccccc1CN(C(=O)C1CCN(S(=O)(=O)CC)CC1)c1ccc2c(c1)OCCO2 514385836 WKBGXTNEICYEHI-UHFFFAOYSA-N 500.617 3.618 30 20 KHED COc1cc(C=c2sc(=C(C#N)C(=O)c3ccc(C(C)(C)C)cc3)n(C[C@@H]3CCCO3)c2=O)cc(OC)c1OC 514394100 PAJBDVPBZLHPDI-QFIPXVFZSA-N 562.688 3.798 30 20 KHED Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)n1 514300721 RMRWMPGYCXHADF-UHFFFAOYSA-N 534.969 3.686 30 20 KHED C=CCN(C(=O)CSCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)c1nc2c(s1)CCCC2 514376645 DJVMIPZSAVCENO-UHFFFAOYSA-N 511.673 3.711 30 20 KHED CSCCCn1c(=C(C#N)C(=O)c2cccc(Cl)c2)sc(=Cc2cccc([N+](=O)[O-])c2)c1=O 514913615 BJONHBNPQINOFJ-UHFFFAOYSA-N 500.001 3.610 30 20 KHED CCCn1c(=C(C#N)C(=O)C(C)(C)C)sc(=Cc2cc(Br)c(OC)c(OCC)c2)c1=O 514405812 ZTWPRBLNRGCOJD-UHFFFAOYSA-N 507.450 3.608 30 20 KHED CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC3(C#N)CCCCC3)n2[C@@H](C)COC)c1 514293398 RJEYLFNDSSGVQD-IBGZPJMESA-N 548.735 3.618 30 20 KHED C[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccc(F)cc1)C(=O)NC1(C#N)CCCCC1 514291058 COKMHMZIGRJCAX-NRFANRHFSA-N 612.753 3.977 30 20 KHED CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)n2[C@H](C)COC)c1 514375118 LCQGMNDDTOBXMX-RRQZXNHTSA-N 550.751 3.718 30 20 KHED C=CCn1c(SC[C@H](O)COc2ccccc2C(C)C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514401137 NHFYQXIYNYHOMY-JOCHJYFZSA-N 558.726 3.807 30 20 KHED COc1ccc(C=c2sc(=C(C#N)c3nnc4n3CCCCC4)n(C[C@@H]3CCCO3)c2=O)cc1OCc1ccccc1 514295447 BERWFOQVBWKHQT-DEOSSOPVSA-N 583.714 3.546 30 20 KHED C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)nnc1[C@H]1COc2ccccc2O1 514375742 VZQSVDFWTUGKFK-AXHZCLLHSA-N 585.708 3.505 30 20 KHED C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 514383812 LWKDJGSHTVGQIS-LJQANCHMSA-N 525.096 3.747 30 20 KHED C=CCN(CC=C)C(=O)C1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1 514380992 UYTOPKYJKHKTJZ-UHFFFAOYSA-N 506.260 3.813 30 20 KHED C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)NC1(c2ccc3c(c2)OCCO3)CCCC1 514403320 SSIABFIBJYBXGK-UHFFFAOYSA-N 511.692 3.942 30 20 KHED CCCCn1c(S[C@H](C)C(=O)Nc2ccccc2C#N)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 514376531 NLYIMXOTACIZAW-GOSISDBHSA-N 527.672 3.848 30 20 KHED CSCCCn1c(=C(C#N)C(=O)c2cccc(Cl)c2)sc(=Cc2ccccc2[N+](=O)[O-])c1=O 590995067 GUYKEDNQOKFIRX-UHFFFAOYSA-N 500.001 3.610 30 20 KHED N#Cc1ccc(CN2CCCN(C(=O)C3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)CC2)cc1 514390286 DYDGVKOMNCALRK-UHFFFAOYSA-N 534.604 3.712 30 20 KHED CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N(C)C3(C#N)CCCCC3)n2[C@@H](C)COC)c1 514292820 MPXAYLCAOHXFSZ-FQEVSTJZSA-N 562.762 3.960 30 20 KHED C=CCn1c(SCC(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)nc2scc(-c3cccs3)c2c1=O 514384412 PKCJQQFJSMEGGG-IRXDYDNUSA-N 565.764 3.659 30 20 KHED COc1ccc(C=c2sc(=C(C#N)c3nnc4n3CCCCC4)n(C[C@H]3CCCO3)c2=O)cc1OCc1ccccc1 514295454 BERWFOQVBWKHQT-XMMPIXPASA-N 583.714 3.546 30 20 KHED C=CCn1c(COc2ccc(Cl)cc2)nnc1SCc1nnc2n(C)c(=O)c3sccc3n12 643092396 HLBLHZXOBFPRDD-UHFFFAOYSA-N 500.009 3.945 30 20 KHED C=CCc1ccc(OC[C@@H](O)CSc2nnc3n(CCCOCC)c(=O)c4ccccc4n23)c(OC)c1 514302281 NZQAZLCWMIUVJK-HXUWFJFHSA-N 524.643 3.740 30 20 KHED C=CCn1c(SCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)nnc1-c1ccc(OC)cc1 514375324 OMANRCOCZXPKLI-FQEVSTJZSA-N 504.678 3.580 30 20 KHED C=CCn1c(SC[C@H](O)COCc2ccc(OC)cc2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 514292781 MUHURFRDTXKXHI-JOCHJYFZSA-N 546.715 3.840 30 20 KHED CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1[C@H](C)c1ccccc1 514293256 SWQBWXMIOMGHIH-LYZGTLIUSA-N 582.752 3.722 30 20 KHED C=CCOc1ccccc1CN(C(=O)CSc1nnc(N2CCOCC2)n1CC)c1ccc2c(c1)OCO2 514383418 IYCJXFNOUQPLBV-UHFFFAOYSA-N 537.642 3.754 30 20 KHED C=CCNC(=O)Nc1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)c2)cc1 514395806 UPRAKUYHPYIXEI-QZTJIDSGSA-N 500.621 3.922 30 20 KHED CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)n2[C@H](C)COC)c1 514375116 LCQGMNDDTOBXMX-MPCDZSKCSA-N 550.751 3.718 30 20 KHED CCCN(Cc1nc(O)c2ccc(Cl)cc2n1)C(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 514387969 KROZEKNDMCPSIY-UHFFFAOYSA-N 528.034 3.700 30 20 KHED CC(C)(C)OC(=O)N[C@@H](CCCN(C(=N)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O 301320007 HEABLAHCRVNVST-QHCPKHFHSA-N 639.662 3.767 30 20 KHED CCCN1C(=O)[C@H]2[C@H](N=C(C3CCCC3)N2COC(=O)C(C)(C)C)N(CCCOS(=O)(=O)c2ccc(C)cc2)C1=O 102240099 ODWBQOIFOYLDDA-ILBGXUMGSA-N 590.743 3.910 30 20 KHED CCOC(=O)c1ccc(C#N)c(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)n1 514394907 WAFQQKJUBRLCCY-UHFFFAOYSA-N 516.645 3.814 30 20 KHED CC(C)(C)OC(=O)/N=C(/N=C(\O)OC(C)(C)C)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O 71788242 CLWOXZHZADAQEW-KRWDZBQOSA-N 508.572 3.756 30 20 KHED in-vitro COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(/N=C/N(C)C)nc43)[C@H](OC)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 150660811 SBJHBQZDABMKCF-DTLVXTGFSA-N 654.724 3.640 30 20 KHED CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 514389084 YLINWKRUOCMJFR-UHFFFAOYSA-N 574.725 3.559 30 20 KHED C=CCn1c(SCC(=O)N(CCC#N)c2ccc(OCC)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514293251 SSPYVTVLHMOQHO-UHFFFAOYSA-N 596.735 3.590 30 20 KHED C=CCn1c(S[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2Cl)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514291436 GAEZSKGYOSHVPU-FQEVSTJZSA-N 683.278 3.955 30 20 KHED CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)n2[C@@H](C)COC)c1 514375115 LCQGMNDDTOBXMX-CEYNDMKZSA-N 550.751 3.718 30 20 KHED C=CCN(Cc1cccs1)C(=O)[C@H](C)Sc1nc2cc(C(=O)OC)ccc2c(=O)n1CCCOC 514396035 ZVJSZVYJPBJKGM-KRWDZBQOSA-N 515.657 3.977 30 20 KHED O=C(NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC[C@@H]1[C@H]2CCC#CCC[C@H]21)OC[C@@H]1[C@H]2CCC#CCC[C@H]21 2048536923 NJBQOQNHLPWBSB-NQDHQBLDSA-N 941.166 3.517 30 20 KHED CCOCCCn1c(=C(C#N)C(=O)Nc2c(CC)cccc2CC)sc(=Cc2sccc2C)c1=O 514297758 RVORIZDCTPYKEH-UHFFFAOYSA-N 509.697 3.973 30 20 KHED C=CCn1c(SCC(=O)N2CCc3sccc3C2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 514393609 GZSPSGKZGMOYKF-UHFFFAOYSA-N 531.729 3.900 30 20 KHED Nc1ccc2c(c1)C(=O)/C(=N/Nc1ccc(-c3ccc(N/N=C4/C(=O)c5c(N)cc(S(=O)(=O)O)cc5C=C4S(=O)(=O)O)cc3)cc1)C(S(=O)(=O)O)=C2 160879360 LISPIUVGAOUCLH-UDEUAJILSA-N 764.776 3.551 30 20 KHED C=CCn1c(S[C@H](C)C(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)nc2sc3c(c2c1=O)CCCC3 514395802 UNVTUUCANUDFAY-HUUCEWRRSA-N 532.713 3.528 30 20 KHED C=CCn1c(SCC(=O)c2cc(C)n(C3CC3)c2C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514374801 HOODZWVBKAYILD-UHFFFAOYSA-N 541.699 3.880 30 20 KHED CC[C@@H](C)c1ccc(NC(=O)C(C#N)=c2sc(=Cc3cc(OC)c(OC)c(OC)c3)c(=O)n2C[C@H]2CCCO2)cc1 514383174 ZVGAOLKUEDWSLT-AUSIDOKSSA-N 577.703 3.770 30 20 KHED C=CCN(CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)Cc1ccc(Cl)s1 514298816 GZTIOHNTXWLEKR-UHFFFAOYSA-N 504.461 3.703 30 20 KHED N#Cc1ccc(N2CC[C@@H](N3CCN(CC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)C2=O)cc1 514404796 NCGGWAUSCPMFAR-OAQYLSRUSA-N 505.928 3.592 30 20 KHED C=CCc1ccc(OC[C@H](O)CSc2nnc3n(CCCOCC)c(=O)c4ccccc4n23)c(OC)c1 514302278 NZQAZLCWMIUVJK-FQEVSTJZSA-N 524.643 3.740 30 20 KHED C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)c1 514295101 ANRABEXGPWYASF-GOTSBHOMSA-N 586.654 3.895 30 20 KHED CC[C@H](C)c1ccc(NC(=O)C(C#N)=c2sc(=Cc3cc(OC)c(OC)c(OC)c3)c(=O)n2C[C@H]2CCCO2)cc1 514383180 ZVGAOLKUEDWSLT-WMZHIEFXSA-N 577.703 3.770 30 20 KHED C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N(CC)CC)c2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514292930 PIPILVJOYWLGLA-QFIPXVFZSA-N 662.860 3.610 30 20 KHED C=CCn1c(SCC(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)nnc1[C@H]1COc2ccccc2O1 514389384 FLDLDZDGMGYBQD-RUZDIDTESA-N 581.720 3.833 30 20 KHED C=CCn1c(SCC(=O)NCC(=O)Nc2cc(C)ccc2OC)nc2sc3c(c2c1=O)CCCC3 514292489 MXWDOFSOSBJVDT-UHFFFAOYSA-N 512.657 3.687 30 20 KHED N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)CC1 514387631 LEFGRPSKPQECRJ-QFIPXVFZSA-N 539.460 3.942 30 20 KHED CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 514384018 JQJCWWGGCQRYSV-UHFFFAOYSA-N 582.708 3.739 30 20 KHED N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CC1 514388600 QNXQBZLUIQWSIX-JOCHJYFZSA-N 538.567 3.654 30 20 KHED