smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCOCCCNC(=O)C(C#N)=c1sc(=Cc2ccccc2OC(F)F)c(=O)n1C[C@@H]1CCCO1 514381621 LNLQMKLTOFAHNI-KRWDZBQOSA-N 507.559 1.736 30 20 KDED C=CCn1c(S[C@@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514388974 WSCOUQJRKGWZFQ-HKUYNNGSSA-N 569.731 1.278 30 20 KDED N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1SCC(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 514401071 KZRKWZRRNQQURV-GOSISDBHSA-N 514.633 1.211 30 20 KDED CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(OC(F)F)c(OC)c3)c(=O)n2C[C@@H]2CCCO2)CC1 514296821 KTOYWOJIUFXSFC-SFHVURJKSA-N 548.612 1.366 30 20 KDED C=CCOc1ccccc1CN(C(=O)CN1CCN(CC(=O)N2CCOCC2)CC1)c1ccc2c(c1)OCO2 514388091 UORSJBOVKGKIPW-UHFFFAOYSA-N 536.629 1.990 30 20 KDED CC(C)(C)C(=O)C(C#N)=c1sc(=Cc2ccc(OC[C@@H]3CCCO3)cc2)c(=O)n1CCN1CCOCC1 514393808 LAKGLTZDMPWZMA-QFIPXVFZSA-N 525.671 1.918 30 20 KDED CCOC(=O)c1c(NC(=O)CN2CCN(c3ncccc3C#N)CC2)sc(C(=O)OC)c1CC(=O)OC 514391617 NKZDCFZPGIJQGU-UHFFFAOYSA-N 529.575 1.454 30 20 KDED CCOCCCn1c(=C(C#N)C(=O)N2CCCC2)sc(=Cc2ccc(-c3ccc(S(=O)(=O)NC)cc3)o2)c1=O 514401989 IKGSZBFYHYROQW-UHFFFAOYSA-N 570.693 1.630 30 20 KDED CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1 514296227 IMEHBIUBCDYATN-UHFFFAOYSA-N 526.662 1.284 30 20 KDED CCOCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(C(=O)OC)cc2)c(=O)n1CCCOCC 514381821 UOSBDVDGZCENNG-UHFFFAOYSA-N 501.605 1.169 30 20 KDED CC(C)(C)C(=O)C(C#N)=c1sc(=Cc2ccc(OC[C@H]3CCCO3)cc2)c(=O)n1CCN1CCOCC1 514393807 LAKGLTZDMPWZMA-JOCHJYFZSA-N 525.671 1.918 30 20 KDED CCOCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(Br)cc2)c(=O)n1CCN1CCOCC1 514381328 AAHYDTAGDMZRHP-UHFFFAOYSA-N 549.491 1.050 30 20 KDED CCOCCCn1c(=C(C#N)C(=O)NCCCOC)sc(=Cc2cc(Br)c(O)c(OC)c2)c1=O 514381001 VEEMRSXVOFYKCE-UHFFFAOYSA-N 554.463 1.469 30 20 KDED COc1ccccc1C=c1sc(=C(C#N)C(=O)N2CCN(c3ccccc3OC)CC2)n(CCN2CCOCC2)c1=O 514385036 XRLYSTCQIPPFRV-UHFFFAOYSA-N 589.718 1.111 30 20 KDED CCOCCCn1c(=C(C#N)C(=O)N2CCN(CC)CC2)sc(=Cc2cc(Br)c(O)c(OC)c2)c1=O 514381538 INZOYNIJTBFAGL-UHFFFAOYSA-N 579.517 1.480 30 20 KDED N#CC(C(=O)N1CCCC1)=c1sc(=Cc2cccc(Cl)c2Cl)c(=O)n1CCN1CCOCC1 514297112 NKHLXEBGZRCUCN-UHFFFAOYSA-N 507.443 1.674 30 20 KDED COCCCNC(=O)C(C#N)=c1sc(=Cc2cc(Br)c(O)c(OC)c2)c(=O)n1CC(C)C 514296136 GKKMPRKSDMYKMS-UHFFFAOYSA-N 524.437 1.698 30 20 KDED O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CCS)C(=O)O)C(=O)O 2113930868 HAXVDTRHRQJULR-FKBYEOEOSA-N 604.682 1.544 30 20 KDED C=CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nnc1C1CC1 514404135 ZKNBHNBEJJCKIP-UHFFFAOYSA-N 505.622 1.738 30 20 KDED COC(=O)c1ccccc1-c1ccc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(CCN3CCOCC3)c2=O)o1 514297590 PRLZFTUNUNTNTH-UHFFFAOYSA-N 548.621 1.070 30 20 KDED C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 514391460 KEZFEANKEQPOQP-UHFFFAOYSA-N 548.735 1.922 30 20 KDED COCCCNC(=O)C(C#N)=c1sc(=Cc2c(OC)ccc3ccccc23)c(=O)n1C[C@@H]1CCCO1 514381565 JJZAFYOIGLYTFS-IBGZPJMESA-N 507.612 1.906 30 20 KDED Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 514401289 RZEVVJZUBPDSFN-UHFFFAOYSA-N 538.674 1.264 30 20 KDED COCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(-c3ccc(Br)cc3)o2)c(=O)n1CCN1CCOCC1 514295362 ACIOCXMTSXFPTG-UHFFFAOYSA-N 601.523 1.920 30 20 KDED COCCCNC(=O)C(C#N)=c1sc(=Cc2c(OC)ccc3ccccc23)c(=O)n1C[C@H]1CCCO1 514381566 JJZAFYOIGLYTFS-LJQANCHMSA-N 507.612 1.906 30 20 KDED COc1cc(C=c2sc(=C(C#N)C(=O)C(C)(C)C)n(CCN3CCOCC3)c2=O)cc(Br)c1O 514402727 LKCNQBLNDXXLBE-UHFFFAOYSA-N 550.475 1.837 30 20 KDED C=CCn1c(SCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514375463 QUYJFGAZVACCAN-OAQYLSRUSA-N 597.785 1.916 30 20 KDED CCCCN(C(=O)CN1CCN(c2ncccc2C#N)CC1)c1c(O)nc(=O)n(Cc2ccccc2)c1N 514391753 QAZAKLUZJQMKQY-UHFFFAOYSA-N 516.606 1.801 30 20 KDED COc1ccccc1N1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(C)s3)c(=O)n2CCN2CCOCC2)CC1 514301274 ZIGGWMQBZPLKSP-UHFFFAOYSA-N 579.748 1.472 30 20 KDED N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCN(CCOc3ccc(Cl)cc3)CC2)CC1 514400843 CCJTVOFGMQOIOX-UHFFFAOYSA-N 532.066 1.741 30 20 KDED CC(C)(C)c1ccc(C=c2sc(=C(C#N)C(=O)NCCN3CCOCC3)n(C[C@H]3CCCO3)c2=O)cc1 514297680 QSILUDIVXOYMGJ-JOCHJYFZSA-N 524.687 1.338 30 20 KDED CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3cc(OC)c(OC)c(OC)c3)c(=O)n2CC(C)C)CC1 514296032 FGIBFLCWQPFRIJ-UHFFFAOYSA-N 514.648 1.259 30 20 KDED N#CC(C(=O)N1CCCC1)=c1sc(=Cc2ccc(Cl)c(Cl)c2)c(=O)n1CCN1CCOCC1 514381815 UHZYPEBRALDKIS-UHFFFAOYSA-N 507.443 1.674 30 20 KDED CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(OC(F)F)cc3)c(=O)n2C[C@H]2CCCO2)CC1 514381769 RJJMNDNRAYYPDJ-LJQANCHMSA-N 518.586 1.357 30 20 KDED COC(=O)c1ccc(COc2ccc(C=c3sc(=C(C#N)C(=O)N4CCOCC4)n(C[C@@H]4CCCO4)c3=O)cc2OC)cc1 514295389 ASQPJWSTRIAUFR-DEOSSOPVSA-N 619.696 1.825 30 20 KDED CCOCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(-c3ccccc3C(=O)OC)o2)c(=O)n1CCN1CCOCC1 514404781 MMQSTRIVRUXGMW-UHFFFAOYSA-N 594.690 1.334 30 20 KDED C#CCNC(CCOCCOCCOCCOCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)=C1C(=O)CC(C)(C)CC1=O 1857523715 IVSXLNIALAATIH-UCVANPEUSA-N 650.839 1.720 30 20 KDED NCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21 1857523823 SHIACZLTEDAJEG-UHFFFAOYSA-N 611.736 1.888 30 20 KDED CCN1CCN(C(=O)N[C@@H](C2=N/C(=C/N[C@@H](C(=O)O)C(C)(C)S)CO2)c2ccccc2)C(=O)C1=O 2048529502 KLXUODTZBWOMCM-ODQHEUEKSA-N 503.581 1.149 30 20 KDED Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)cc1 2069469091 JMGZBYJZCMGZII-DEOSSOPVSA-N 648.687 1.247 30 20 KDED CSCCCn1c(=C(C#N)C(=O)NC2CC2)sc(=Cc2cc3c(cc2Br)OCO3)c1=O 514393563 FRTZJCFODPXITN-UHFFFAOYSA-N 522.446 1.936 30 20 KDED COc1ccc(C=c2sc(=C(C#N)C(=O)N3CCN(c4ccccc4F)CC3)n(CCN3CCOCC3)c2=O)cc1F 514393815 LHVOLUXPMGXCBE-UHFFFAOYSA-N 595.672 1.381 30 20 KDED N#CC(c1nnc2n1CCCCC2)=c1sc(=Cc2cccc(Cl)c2)c(=O)n1CCN1CCOCC1 514295407 AXAKPYPHEXSHIT-UHFFFAOYSA-N 511.051 1.765 30 20 KDED CC(=O)CC(=O)CCc1ccc(NC(=O)CCCC(=O)NCCOCCOCCOCCC(=O)ON2C(=O)CCC2=O)cc1 116463010 BTUGBGXSONSDHX-UHFFFAOYSA-N 619.668 1.440 30 20 KDED CCOCCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cccc(Br)c2)c1=O 514298161 WAJJMFOAHLDLMH-UHFFFAOYSA-N 506.422 1.461 30 20 KDED C#CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-] 2048532415 MUFRDPZONKJOMH-UHFFFAOYSA-N 521.608 1.096 30 20 KDED CCOCCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cc(Br)c(O)c(Br)c2)c1=O 514296027 FGAPKKIVPPCROG-UHFFFAOYSA-N 601.317 1.929 30 20 KDED C[C@H]1CCCC[C@@H]1NC(=O)C(C#N)=c1sc(=Cc2ccc3ncccc3c2)c(=O)n1CCN1CCOCC1 514298240 XVHQBRAVKHXRDA-RDPSFJRHSA-N 531.682 1.988 30 20 KDED Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCN(c4ncccc4C#N)CC3)CC2)cc1 514390450 KGZBWBQNYKDWMM-UHFFFAOYSA-N 510.620 1.224 30 20 KDED CC(C)(C)OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCS 135725917 JEWMRSWOXSDWIM-UHFFFAOYSA-N 602.784 1.814 30 20 KDED C=CCn1c(SCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514375462 QUYJFGAZVACCAN-NRFANRHFSA-N 597.785 1.916 30 20 KDED CCOCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(OCc3ccccc3)cc2)c(=O)n1CCN1CCOCC1 514296970 LVAUVBOYMOPNIT-UHFFFAOYSA-N 576.719 1.867 30 20 KDED COc1ccc(C(=O)Nc2cccc(C=c3sc(=C(C#N)C(=O)NCCN4CCOCC4)n(C[C@H]4CCCO4)c3=O)c2)cc1 514298154 VWCMLLQECGONJQ-AREMUKBSSA-N 617.728 1.301 30 20 KDED COc1cccc(C=c2sc(=C(C#N)C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)n(CCN3CCOCC3)c2=O)c1 514381358 BKXGQTAOQOCOIB-UHFFFAOYSA-N 637.784 1.567 30 20 KDED CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)COc2ccc(C#N)cc2)CC1 514380292 LDUQPZRGGOTRDS-UHFFFAOYSA-N 513.620 1.739 30 20 KDED CCOCCCNC(=O)C(C#N)=c1sc(=Cc2cccc(Br)c2)c(=O)n1CCN1CCOCC1 514381523 IAOMCIKIMOXJNU-UHFFFAOYSA-N 549.491 1.050 30 20 KDED COc1ccc(C=c2sc(=C(C#N)C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)n(CCN3CCOCC3)c2=O)cc1 514298196 WPHKDHTXHIUQJR-UHFFFAOYSA-N 637.784 1.567 30 20 KDED N#CC(C(=O)N1CCCC1)=c1sc(=Cc2ccc(-c3ccc(F)cc3)o2)c(=O)n1CCN1CCOCC1 514382023 YWJYXKDVUOJROX-UHFFFAOYSA-N 522.602 1.767 30 20 KDED CN(CCCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)S(=O)(=O)c1ccc(F)cc1 514299672 NETLYPXQAYECRQ-UHFFFAOYSA-N 508.597 1.631 30 20 KDED CCOCCCn1c(=C(C#N)C(=O)N2CCN(CC)CC2)sc(=Cc2ccc(Br)cc2)c1=O 514380949 SQSAIFRCBBPDTD-UHFFFAOYSA-N 533.492 1.766 30 20 KDED CC(=O)O[C@H]1[C@H]2[C@H]([C@@H]3[C@H]4OC(=O)[C@@](C)(O)[C@@]5(C)C(=O)C[C@@H](C)[C@@H]([C@@H]45)[C@@]3(C)[C@H]1OC(C)=O)[C@@H](OC(C)=O)C(=O)[C@H]1C[C@@H]3O[C@@H]3[C@H](OC(C)=O)[C@@]12C 255263930 RXQVUONAHNHYNF-XSUQWDDVSA-N 702.750 1.496 30 20 KDED CSc1ccc(C=c2sc(=C(C#N)C(=O)N3CCN(c4ccccc4F)CC3)n(CCN3CCOCC3)c2=O)cc1 514298966 BQKSGQQKWNACHK-UHFFFAOYSA-N 593.750 1.955 30 20 KDED COc1ccc(CCn2c(=C(C#N)C(=O)NCCN3CCOCC3)sc(=Cc3ccc(C)cc3C)c2=O)cc1 514381627 LXXFGAVXSCNJLB-UHFFFAOYSA-N 546.693 1.729 30 20 KDED COC(=O)c1ccccc1-c1ccc(C=c2sc(=C(C#N)C(=O)N3CCCC3)n(CCN3CCOCC3)c2=O)o1 514296278 HCPOSIMCBAEEMJ-UHFFFAOYSA-N 562.648 1.414 30 20 KDED C[C@@H]1CCCC[C@H]1NC(=O)C(C#N)=c1sc(=Cc2cccc([N+](=O)[O-])c2)c(=O)n1CCN1CCOCC1 514302734 RKULMPKUCCRZDQ-XMSQKQJNSA-N 525.631 1.348 30 20 KDED CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3cccc(NC(=O)c4ccc(OC)cc4)c3)c(=O)n2CCN2CCOCC2)CC1 514298257 YEYGPXINUHVBSD-UHFFFAOYSA-N 630.771 1.170 30 20 KDED Cc1ccccc1C=c1sc(=C(C#N)C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)n(CCN2CCOCC2)c1=O 514381569 JNWACAMJXKNRFI-UHFFFAOYSA-N 621.785 1.867 30 20 KDED CCOCCCNC(=O)C(C#N)=c1sc(=Cc2cc(Br)c(O)c(OC)c2)c(=O)n1C[C@@H]1CCCO1 514296641 JTBNZVATTFQSFD-INIZCTEOSA-N 566.474 1.611 30 20 KDED CCOCCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cc(Br)c(OC)c(OCC)c2)c1=O 514299552 IKPPDZSFSKFPGU-UHFFFAOYSA-N 580.501 1.868 30 20 KDED COc1ccc2ccccc2c1C=c1sc(=C(C#N)C(=O)NCCN2CCOCC2)n(C[C@@H]2CCCO2)c1=O 514297573 PKOSIGQZGDEBPG-NRFANRHFSA-N 548.665 1.202 30 20 KDED CCCn1c(=C(C#N)C(=O)NCCN2CCOCC2)sc(=Cc2ccccc2Br)c1=O 514381703 OOXCOGQPQCTOOK-UHFFFAOYSA-N 505.438 1.034 30 20 KDED C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCCCN3CCN(c4ncccn4)CC3)nnc12 514402314 NZNVUFXWNFGZMZ-UHFFFAOYSA-N 519.635 1.441 30 20 KDED CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2C[C@H]2CCCO2)CC1 514296124 GJSOTIXUFBHTLZ-JOCHJYFZSA-N 563.636 1.924 30 20 KDED COc1cc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(CCN3CCOCC3)c2=O)ccc1OCc1ccccc1 514297204 OTHJEIANTKLGIP-UHFFFAOYSA-N 590.702 1.191 30 20 KDED CSCC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)N1CCN([C@@H](C#N)c2ccccc2)CC1 514390018 VEXHWJOFXIRLLP-UIOOFZCWSA-N 585.752 1.968 30 20 KDED CCOCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(OC)c(OC)c2OC)c(=O)n1CCCOCC 514298282 ZDMRYCIQJWMTFP-UHFFFAOYSA-N 533.647 1.408 30 20 KDED C=CCn1c(S[C@H](C)C(=O)N2CCC(C(N)=O)CC2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514403907 SWCLSZCWFQJPFB-QGZVFWFLSA-N 548.691 1.357 30 20 KDED C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)c2)C[C@@H](C)O1 514376800 GYWZCAQWGJIEAO-RTBURBONSA-N 532.644 1.503 30 20 KDED CCOCCCn1c(=C(C#N)C(=O)NCCN2CCOCC2)sc(=Cc2ccc(Cl)c(Cl)c2)c1=O 514380110 FJGRGNLTKPKDKI-UHFFFAOYSA-N 539.485 1.595 30 20 KDED C=CCn1c(S[C@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514388975 WSCOUQJRKGWZFQ-IEBWSBKVSA-N 569.731 1.278 30 20 KDED CC(C)C1=CC(=O)[C@H]([C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)CO1 263617094 MAYQDZDTHYUKAP-DBHSIVTGSA-N 792.960 1.534 30 20 KDED CCN1CCN(C(=O)N[C@@H](C2=NC(=CN[C@H](C(=O)O)C(C)(C)S)CO2)c2ccccc2)C(=O)C1=O 2332239702 KLXUODTZBWOMCM-IAGOWNOFSA-N 503.581 1.149 30 20 KDED COc1cc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(CC(C)C)c2=O)cc(Br)c1O 514404282 ATRAABLHCBNWFB-UHFFFAOYSA-N 522.421 1.404 30 20 KDED COC(=O)c1ccc(COc2ccc(C=c3sc(=C(C#N)C(=O)NCCN4CCOCC4)n(CC(C)C)c3=O)cc2)cc1 514295522 CALKPYQEDNQLNK-UHFFFAOYSA-N 604.729 1.883 30 20 KDED Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 14633179 PHDOQPNVXXBAMY-UHFFFAOYSA-N 529.619 1.292 30 20 KDED Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 514390705 SZYNEVVJIPUGFA-LJQANCHMSA-N 521.621 1.097 30 20 KDED CCOCCCn1c(=C(C#N)C(=O)N2CCN(c3ccccc3OC)CC2)sc(=Cc2ccccn2)c1=O 514298785 FVUGZRHKYZLYFK-UHFFFAOYSA-N 533.654 1.592 30 20 KDED CC(C)(C)c1ccc(C=c2sc(=C(C#N)C(=O)NCCN3CCOCC3)n(C[C@@H]3CCCO3)c2=O)cc1 514297681 QSILUDIVXOYMGJ-QFIPXVFZSA-N 524.687 1.338 30 20 KDED CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(OCc4ccc(C(=O)OC)cc4)cc3)c(=O)n2CCN2CCOCC2)CC1 514295410 AZHDETORXYYPTJ-UHFFFAOYSA-N 645.782 1.275 30 20 KDED CC(C)(C)C(=O)C(C#N)=c1sc(=Cc2cc3c(cc2Br)OCO3)c(=O)n1CCN1CCOCC1 514384144 MTRXFWCOTQLTPQ-UHFFFAOYSA-N 548.459 1.851 30 20 KDED CC(C)[C@H](NC(=O)CCOCCNC(=O)OC[C@H]1[C@H]2CCC#CCC[C@H]21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1 2048524596 OSYNANIXGPEZED-WHIZXEAUSA-N 670.808 1.764 30 20 KDED C=CCn1c(=C(C#N)C(=O)N2CCN(CC)CC2)sc(=Cc2ccc(OC(F)F)c(OC)c2)c1=O 514380607 OACZVRMMHVWYNH-UHFFFAOYSA-N 504.559 1.373 30 20 KDED CC(C)Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)nnc1N1CCOCC1 514386358 LZUYTNSFRZWNDZ-UHFFFAOYSA-N 533.680 1.268 30 20 KDED COC(=O)c1ccc(COc2ccc(C=c3sc(=C(C#N)C(=O)NCCN4CCOCC4)n(C[C@@H]4CCCO4)c3=O)cc2)cc1 514381620 LLWIIPTYSIJLBK-MHZLTWQESA-N 632.739 1.406 30 20 KDED N#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1 514403295 XYMXYYYLLPKDJR-UHFFFAOYSA-N 538.673 1.428 30 20 KDED COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSCC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 514403679 YICGSSJAMXLKAH-UHFFFAOYSA-N 587.724 1.604 30 20 KDED CCOCCCn1c(=C(C#N)C(=O)NC2CC2)sc(=Cc2ccc(OC)c(Br)c2)c1=O 514304391 SMXQYVIXUFTWJM-UHFFFAOYSA-N 506.422 1.889 30 20 KDED CCOCCCn1c(=C(C#N)C(=O)NCCN2CCOCC2)sc(=Cc2ccc(Cl)cc2Cl)c1=O 514296855 LHIATPLPZSQFKN-UHFFFAOYSA-N 539.485 1.595 30 20 KDED CCOCCCn1c(=C(C#N)C(=O)NC(C)C)sc(=Cc2cc(Br)c(O)c(OC)c2)c1=O 514303159 VDNQKXDMPKOGET-UHFFFAOYSA-N 524.437 1.841 30 20 KDED C[C@@H]1CCCC[C@@H]1NC(=O)C(C#N)=c1sc(=Cc2cccc([N+](=O)[O-])c2)c(=O)n1CCN1CCOCC1 514302732 RKULMPKUCCRZDQ-GCJKJVERSA-N 525.631 1.348 30 20 KDED CCCn1c(=C(C#N)C(=O)NCCN2CCOCC2)sc(=Cc2ccc(OCc3ccc(F)cc3)c(OC)c2)c1=O 514381811 UCZCMTXKGBQQIO-UHFFFAOYSA-N 580.682 1.998 30 20 KDED COc1ccc(C=c2sc(=C(C#N)C(=O)NCCN3CCOCC3)n(-c3cccc(C)c3C)c2=O)c(OC)c1OC 514380936 RZEAXIRFTUTVRQ-UHFFFAOYSA-N 578.691 1.493 30 20 KDED N#CC(C(=O)NCCN1CCOCC1)=c1sc(=Cc2ccc(-c3ccccc3Cl)o2)c(=O)n1C[C@@H]1CCCO1 514381716 PKOKZIRBZWUJDH-FQEVSTJZSA-N 569.083 1.954 30 20 KDED N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)CC2)cc1 514388258 MQKBSZSYBHPLQH-UHFFFAOYSA-N 516.645 1.633 30 20 KDED C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)c1=O 514383106 CKXAGEFYPRBURS-UHFFFAOYSA-N 538.026 1.401 30 20 KDED N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)CC1 514295737 DWDIVBPPFDCYBL-HXUWFJFHSA-N 518.617 1.162 30 20 KDED CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3cc(Br)ccc3OC)c(=O)n2C[C@H]2CCCO2)CC1 514297604 PVAALFANBLNZAH-LJQANCHMSA-N 561.502 1.527 30 20 KDED Cn1c(=O)cc(N[C@@H]2CCCN(c3cc(=O)n(C)c(=O)n3Cc3cc(F)ccc3C#N)C2)n(Cc2cc(F)ccc2C#N)c1=O 2048529478 ZOTORLDSWLTDNS-RUZDIDTESA-N 614.613 1.606 30 20 KDED COc1ccccc1N1CCN(C(=O)C(C#N)=c2sc(=Cc3cccc(F)c3)c(=O)n2CCN2CCOCC2)CC1 514383249 FLURXGPGGDRISF-UHFFFAOYSA-N 577.682 1.242 30 20 KDED C=CCn1c(SCC(=O)N(CCOC)c2c(O)nc(=O)n(CC(C)C)c2N)nc2ccccc2c1=O 514374781 HFHBODGCYJJCCV-UHFFFAOYSA-N 514.608 1.855 30 20 KDED CCOCCCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)nnc12 514385669 PZWQPLBQPPVMAP-UHFFFAOYSA-N 595.707 1.968 30 20 KDED CC(C)Cn1c(=C(C#N)C(=O)NCCN2CCOCC2)sc(=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1=O 514295708 CZRVHRMEUOHGTK-UHFFFAOYSA-N 551.625 1.685 30 20 KDED N#CC(C(=O)NCCN1CCOCC1)=c1sc(=Cc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)c(=O)n1CCN1CCOCC1 514381534 IMEMYTGEQXKJAC-UHFFFAOYSA-N 685.634 1.753 30 20 KDED N#Cc1ccc(CN2CCN(CC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)CC2)cc1 514400792 AHIODPYICBUMAB-UHFFFAOYSA-N 539.658 1.370 30 20 KDED C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(Cl)c1 604118350 GWOBTGHWUZXFLX-UHFFFAOYSA-N 500.001 1.761 30 20 KDED CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3c(F)cccc3Cl)c(=O)n2C[C@H]2CCCO2)CC1 514381350 ATWAPHMSKPABQJ-MRXNPFEDSA-N 505.015 1.548 30 20 KDED Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)cc1 2069469092 JMGZBYJZCMGZII-XMMPIXPASA-N 648.687 1.247 30 20 KDED CCCn1c(=C(C#N)C(=O)NCCCOCC)sc(=Cc2cc(Br)c(O)c(OC)c2)c1=O 514381917 XLJAWGKCDAQPEG-UHFFFAOYSA-N 524.437 1.842 30 20 KDED C=CCOc1ccccc1CN(C(=O)CN1CCN(CC(=O)NCCOC)CC1)c1ccc2c(c1)OCO2 514388808 ZZWRYTNHMXYXJF-UHFFFAOYSA-N 524.618 1.894 30 20 KDED COc1ccc(CCNC(=O)C(C#N)=c2sc(=Cc3cccs3)c(=O)n2CCN2CCOCC2)cc1OC 514296346 HTAKLNDWMMJNOM-UHFFFAOYSA-N 554.694 1.183 30 20 KDED N#CC(c1nnc2n1CCCCC2)=c1sc(=Cc2ccc3ncccc3c2)c(=O)n1CCN1CCOCC1 514381785 SFYUCVPLBAHDGG-UHFFFAOYSA-N 527.654 1.659 30 20 KDED COC(=O)CCCn1c(=C(C#N)C(=O)N2CCCC2)sc(=Cc2ccc(Br)cc2)c1=O 514383133 GSBMMSHCWJOMDD-UHFFFAOYSA-N 504.406 1.751 30 20 KDED CC(C)(C)OC(=O)C(C)(C)O/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1 136898228 KRTGQDGIPNXUGP-DRZZERNZSA-O 603.703 1.293 30 20 KDED C[C@H]1CCCC[C@H]1NC(=O)C(C#N)=c1sc(=Cc2ccc3ncccc3c2)c(=O)n1CCN1CCOCC1 514298238 XVHQBRAVKHXRDA-GBXCKJPGSA-N 531.682 1.988 30 20 KDED CCCCNC(=O)C(C#N)=c1sc(=Cc2ccccc2Br)c(=O)n1CCN1CCOCC1 514381918 XLYDKXBPCBIIOF-UHFFFAOYSA-N 519.465 1.424 30 20 KDED C#CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)OC(C)(C)C 2048532527 ZSHSGYWPZFHQJQ-UHFFFAOYSA-N 712.871 1.567 30 20 KDED CCOCCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cc(Cl)c(OC)c(OC)c2)c1=O 514299514 HCCZWOKAFILXKG-UHFFFAOYSA-N 522.023 1.369 30 20 KDED N#CC(C(=O)NCCN1CCOCC1)=c1sc(=Cc2cccc3ccccc23)c(=O)n1C[C@H]1CCCO1 514403783 QENCDPGNYDSYMG-JOCHJYFZSA-N 518.639 1.193 30 20 KDED CCCn1c(N)c(N(CCOC)C(=O)CCC(=O)N2CCN([C@@H](C#N)c3ccccc3)CC2)c(O)nc1=O 514391498 LTBOKEFGHFBIFW-FQEVSTJZSA-N 525.610 1.110 30 20 KDED Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)CC2)cc1 514297276 RCRDCORZLPSCMK-UHFFFAOYSA-N 523.659 1.824 30 20 KDED C=CCn1c(S[C@@H](C)C(=O)NC(=O)NC2CC2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514391679 PBDBBTRRWQRAEY-HNNXBMFYSA-N 520.637 1.621 30 20 KDED CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(OC(F)F)c(OC)c3)c(=O)n2C[C@H]2CCCO2)CC1 514296813 KTOYWOJIUFXSFC-GOSISDBHSA-N 548.612 1.366 30 20 KDED COc1ccc(C=c2sc(=C(C#N)C(=O)N3CCCC3)n(CCN3CCOCC3)c2=O)cc1OCc1ccccc1 514295373 AICRDXMDZLWFIT-UHFFFAOYSA-N 574.703 1.955 30 20 KDED Brc1cccc([B-]23O[C@H]4[C@@H]5O[B-]6(c7cccc(Br)c7)O[C@@H]4[C@H](O2)[C@@H](O6)[C@H]5O3)c1 1857776864 JAXUZHNMUOZRDT-QQRFNJOQSA-N 507.736 1.583 30 20 KDED C=CCn1c(SCC(=O)N(CCOC)c2c(O)nc(=O)n(CC(C)C)c2N)nnc1-c1cccnc1 514385180 BJCLYLIBINGEIO-UHFFFAOYSA-N 514.612 1.798 30 20 KDED CCCn1c(=C(C#N)C(=O)NCCN2CCOCC2)sc(=Cc2ccc(OC)c(OCc3ccccc3)c2)c1=O 514381416 DYWYDEAVYQUWGT-UHFFFAOYSA-N 562.692 1.859 30 20 KDED CS(=O)(=O)c1ccc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(-c3ccc(Cl)cc3)c2=O)cc1 604119013 YSUWZAVOIXFZAH-UHFFFAOYSA-N 500.001 1.738 30 20 KDED CCOCCCNC(=O)C(C#N)=c1sc(=Cc2ccccc2OC(F)F)c(=O)n1C[C@H]1CCCO1 514381622 LNLQMKLTOFAHNI-QGZVFWFLSA-N 507.559 1.736 30 20 KDED COCCCNC(=O)C(C#N)=c1sc(=Cc2cnc(C)s2)c(=O)n1-c1ccc(C#N)c(Cl)c1 726577817 VZCCOGAHTAVOAI-UHFFFAOYSA-N 500.005 1.845 30 20 KDED COC(=O)[C@H]1O[C@@H](OC(=Nc2ccccc2)C(F)(F)F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1857775432 YIVKGVGMDKWGAE-CWLGOENISA-N 505.398 1.989 30 20 KDED CCOCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(OCc3ccc(C(=O)OC)cc3)cc2)c(=O)n1CCN1CCOCC1 514381615 LGMGZJIFFYVWDM-UHFFFAOYSA-N 634.755 1.653 30 20 KDED N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCN(Cc3ccc(Cl)s3)CC2)CC1 514401148 NTSCSIWPCORKKJ-UHFFFAOYSA-N 508.069 1.924 30 20 KDED COc1ccc2ccccc2c1C=c1sc(=C(C#N)C(=O)NCCN2CCOCC2)n(C[C@H]2CCCO2)c1=O 514297575 PKOSIGQZGDEBPG-OAQYLSRUSA-N 548.665 1.202 30 20 KDED Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1B1OC(C)(C)C(C)(C)O1 1504000200 IUZTWUJHOFIRNX-UHFFFAOYSA-N 519.477 1.535 30 20 KDED CCOCCCNC(=O)C(C#N)=c1sc(=Cc2cc(OC)c(OC)c(OC)c2)c(=O)n1CC(C)C 514295425 AZWIMVPRCVHXNB-UHFFFAOYSA-N 503.621 1.637 30 20 KDED COC(=O)CCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2ccc(Cl)c(Cl)c2)c1=O 514383521 KTXFOMHYKQWOOH-UHFFFAOYSA-N 510.399 1.532 30 20 KDED CCOCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(OC(F)F)c(OC)c2)c(=O)n1C[C@H]1CCCO1 514296302 HKOZMWNCXPGSTG-QGZVFWFLSA-N 537.585 1.745 30 20 KDED COc1cccc(C=c2sc(=C(C#N)C(=O)N[C@H]3CCCC[C@@H]3C)n(CCN3CCOCC3)c2=O)c1 514297097 NFUUTGGAGGBRBK-CVDCTZTESA-N 510.660 1.449 30 20 KDED C#CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-] 2048532391 JFQQBUBLJPOZNZ-UHFFFAOYSA-N 609.714 1.129 30 20 KDED CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)CC1 514389418 GJEOZHGIXPQHBS-UHFFFAOYSA-N 576.745 1.990 30 20 KDED C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC(C)C)c1=O 514386705 YZCJJETYTMKSBR-UHFFFAOYSA-N 547.634 1.144 30 20 KDED CSCC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)N1CCN([C@H](C#N)c2ccccc2)CC1 514390015 VEXHWJOFXIRLLP-CLJLJLNGSA-N 585.752 1.968 30 20 KDED CCOCCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cc(Br)ccc2OC)c1=O 514295383 AOHVLJYQKIKNQU-UHFFFAOYSA-N 536.448 1.469 30 20 KDED COc1cc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(C[C@@H]3CCCO3)c2=O)cc(Br)c1O 514297057 MUQCXIWRMYUTSD-AWEZNQCLSA-N 520.405 1.347 30 20 KDED C=CCn1c(S[C@@H](C)C(=O)NC(=O)NCC)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514374760 HAVDIVSXALDBFI-HNNXBMFYSA-N 508.626 1.478 30 20 KDED C=CCn1c(SCC(=O)NCCCC(=O)OCC)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514375887 YWFGBBLTHVFMLG-UHFFFAOYSA-N 537.664 1.704 30 20 KDED COc1cccc(C=c2sc(=C(C#N)C(=O)N[C@@H]3CCCC[C@@H]3C)n(CCN3CCOCC3)c2=O)c1 514297099 NFUUTGGAGGBRBK-WMZHIEFXSA-N 510.660 1.449 30 20 KDED Cn1c(=O)cc(N2CCC[C@H](Nc3ccc(C#N)c(Cn4c(N5CCC[C@@H](N)C5)cc(=O)n(C)c4=O)c3)C2)n(Cc2cc(F)ccc2C#N)c1=O 2332239707 PWVDHMWXCIBVPX-DGPALRBDSA-N 694.772 1.395 30 20 KDED CCc1nc(C=c2sc(=C(C#N)C(=O)NCCOC)n(-c3ccc(C#N)c(Cl)c3)c2=O)cs1 523258259 DEQNCLBYOIYVPJ-UHFFFAOYSA-N 500.005 1.709 30 20 KDED COCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(OCc3ccc(F)cc3)c(OC)c2)c(=O)n1CCN1CCOCC1 514296528 IQXGZVQGUZKHAZ-UHFFFAOYSA-N 610.708 1.624 30 20 KDED CCOCCCn1c(=C(C#N)C(=O)NCCCOC)sc(=Cc2cccc(Br)c2)c1=O 514296269 HCDMYLMROKKAFS-UHFFFAOYSA-N 508.438 1.755 30 20 KDED CCOCCCn1c(=C(C#N)C(=O)N2CCCC2)sc(=Cc2cc(OC)c(OC)c(OC)c2)c1=O 514381357 BIHJRHWOSGLNAC-UHFFFAOYSA-N 501.605 1.488 30 20 KDED COC(=O)c1sc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ncccc4C#N)CC3)CC2)c(C(=O)OC)c1C 514390202 BFDWRTUJBIOMOC-UHFFFAOYSA-N 575.669 1.646 30 20 KDED O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])ON1C(=O)CCC1=O 2332239840 JINKSEMNQLMOQB-UHFFFAOYSA-N 704.683 1.045 30 20 KDED C[C@H]1CCCC[C@H]1NC(=O)C(C#N)=c1sc(=Cc2ccc([N+](=O)[O-])cc2)c(=O)n1CCN1CCOCC1 514381586 JYKCTXPOJPYAFY-PGRDOPGGSA-N 525.631 1.348 30 20 KDED CCOCCCn1c(=C(C#N)C(=O)NCCN2CCOCC2)sc(=Cc2cccc(C(F)(F)F)c2)c1=O 514380963 UCHMXXRBUWFALR-UHFFFAOYSA-N 538.592 1.307 30 20 KDED C[C@@H]1CCCC[C@@H]1NC(=O)C(C#N)=c1sc(=Cc2ccc3ncccc3c2)c(=O)n1CCN1CCOCC1 514298241 XVHQBRAVKHXRDA-YKSBVNFPSA-N 531.682 1.988 30 20 KDED C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N(CCCOC)[C@H]3CCS(=O)(=O)C3)nnc12 514402162 GVEUDPRTKAWEMD-INIZCTEOSA-N 505.622 1.375 30 20 KDED CCOCCCNC(=O)C(C#N)=c1sc(=Cc2cccc(OC)c2OC)c(=O)n1C[C@H]1CCCO1 514296765 KQNQAKSIZDGAOF-GOSISDBHSA-N 501.605 1.152 30 20 KDED CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)c1 514403193 JZLAFMHIJJCUKT-UHFFFAOYSA-N 549.675 1.685 30 20 KDED CCOCCCn1c(=C(C#N)C(=O)N2CCCC2)sc(=Cc2ccc(OC)c(OC)c2OC)c1=O 514295557 CEGYJVMONVABBP-UHFFFAOYSA-N 501.605 1.488 30 20 KDED COc1cc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(CCN3CCOCC3)c2=O)ccc1OCc1ccc(F)cc1 514381780 RWRCZAHRLVGXEL-UHFFFAOYSA-N 578.666 1.750 30 20 KDED COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1S(=O)(=O)N1CCCC1 514292025 JFSIPKKBNYFERZ-UHFFFAOYSA-N 518.617 1.498 30 20 KDED CCOCCCn1c(=C(C#N)C(=O)NCCCOC)sc(=Cc2ccccc2Br)c1=O 514296968 LSESJFNJQWTSEE-UHFFFAOYSA-N 508.438 1.755 30 20 KDED Brc1ccc([B-]23O[C@H]4[C@@H]5O[B-]6(c7ccc(Br)cc7)O[C@@H]4[C@H](O2)[C@@H](O6)[C@H]5O3)cc1 1857795574 KCTHZABDCXFRJQ-QQRFNJOQSA-N 507.736 1.583 30 20 KDED COC(=O)c1ccc(COc2ccc(C=c3sc(=C(C#N)C(=O)NC(C)C)n(CCN4CCOCC4)c3=O)cc2OC)cc1 514381372 BZPBTYGKMPIEAB-UHFFFAOYSA-N 620.728 1.644 30 20 KDED COc1ccc(C(=O)Nc2cccc(C=c3sc(=C(C#N)C(=O)NCCN4CCOCC4)n(C[C@@H]4CCCO4)c3=O)c2)cc1 514298159 VWCMLLQECGONJQ-SANMLTNESA-N 617.728 1.301 30 20 KDED COCCNC(=O)C(C#N)=c1sc(=Cc2ccc(OCc3ccccc3)c(OC)c2)c(=O)n1CCN1CCOCC1 514381806 TYIJTJYWJMTDMS-UHFFFAOYSA-N 578.691 1.095 30 20 KDED N#CC(c1nnc2n1CCCCC2)=c1sc(=Cc2c(F)cccc2Cl)c(=O)n1CCN1CCOCC1 514296183 GRCLDYOAVPXPPV-UHFFFAOYSA-N 529.041 1.904 30 20 KDED CCOCCCNC(=O)C(C#N)=c1sc(=Cc2cc(Br)ccc2OC)c(=O)n1CCN1CCOCC1 514381465 GEMAQSWWWILPNR-UHFFFAOYSA-N 579.517 1.059 30 20 KDED C[C@@H]1CCCC[C@H]1NC(=O)C(C#N)=c1sc(=Cc2ccc3ncccc3c2)c(=O)n1CCN1CCOCC1 514298239 XVHQBRAVKHXRDA-HYBUGGRVSA-N 531.682 1.988 30 20 KDED CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(-c4ccc(Cl)cc4)o3)c(=O)n2CCN2CCOCC2)CC1 514401849 GTRKTGCJHVTYCZ-UHFFFAOYSA-N 582.126 1.823 30 20 KDED COc1ccc(C=c2sc(=C(C#N)C(=O)NCCN3CCOCC3)n(C[C@H]3CCCO3)c2=O)cc1OCc1ccccc1 514297657 QKDLFYBVGWCMCV-RUZDIDTESA-N 604.729 1.628 30 20 KDED COCCCNC(=O)C(C#N)=c1sc(=Cc2c(OC)ccc3ccccc23)c(=O)n1CCN1CCOCC1 514381728 PRDDCCOAFZYCPA-UHFFFAOYSA-N 536.654 1.060 30 20 KDED COCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(OC(F)F)c(OC)c2)c(=O)n1C[C@@H]1CCCO1 514297793 SFVPWALJROSLAT-INIZCTEOSA-N 523.558 1.355 30 20 KDED N#Cc1ccc(S(=O)(=O)NCC(=O)N2CCN(CCCc3nc(-c4cccs4)no3)CC2)cc1 514390627 QZWGZFDTAFJXBL-UHFFFAOYSA-N 500.606 1.725 30 20 KDED C=CCn1c(S[C@@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514388977 WSCOUQJRKGWZFQ-PKOBYXMFSA-N 569.731 1.278 30 20 KDED CCOCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(-c3ccc(F)cc3)o2)c(=O)n1CCN1CCOCC1 514297644 QGKHLHZKVNVQJM-UHFFFAOYSA-N 554.644 1.687 30 20 KDED N#CC(C(=O)NCCN1CCOCC1)=c1sc(=Cc2cccc(NC(=O)c3ccccc3Cl)c2)c(=O)n1C[C@H]1CCCO1 514381506 HIURETYPTUMJLT-HSZRJFAPSA-N 622.147 1.946 30 20 KDED CCN1CCN(C(=O)N[C@@H](C2=NC(=CN[C@@H](C(=O)O)C(C)(C)S)CO2)c2ccccc2)C(=O)C1=O 2332239703 KLXUODTZBWOMCM-SJORKVTESA-N 503.581 1.149 30 20 KDED CCOCCCNC(=O)C(C#N)=c1sc(=Cc2cccc(C(F)(F)F)c2)c(=O)n1CCN1CCOCC1 514297829 SPGOVPINXLPIHQ-UHFFFAOYSA-N 538.592 1.307 30 20 KDED COc1ccc(CCNC(=O)C(C#N)=c2sc(=Cc3ccc(OC(F)F)cc3)c(=O)n2CCN2CCOCC2)cc1OC 514381901 WWYSTHOXKRBMNE-UHFFFAOYSA-N 614.671 1.723 30 20 KDED CC(C)NC(=O)C(C#N)=c1sc(=Cc2ccccc2Br)c(=O)n1CCN1CCOCC1 514297852 SWBOMFPYXWFLEO-UHFFFAOYSA-N 505.438 1.032 30 20 KDED N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(CC(=O)N4CCCCCC4)CC3)CC2)cc1 514304701 WRDOAIBAKBUACM-UHFFFAOYSA-N 501.653 1.506 30 20 KDED COc1cc(C=c2sc(=C(C#N)C(=O)NCCN3CCOCC3)n(-c3ccc(C)c(C)c3)c2=O)cc(OC)c1OC 514297801 SGIFBJSGPHJHRI-UHFFFAOYSA-N 578.691 1.493 30 20 KDED C=CCn1c(S[C@H](C)C(=O)NC(=O)NCC)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514374761 HAVDIVSXALDBFI-OAHLLOKOSA-N 508.626 1.478 30 20 KDED CCOCCCn1c(=C(C#N)C(=O)N2CCN(CC)CC2)sc(=Cc2ccccc2Br)c1=O 514296748 KOIHILMXGCIPCF-UHFFFAOYSA-N 533.492 1.766 30 20 KDED C[C@H]1CCCC[C@H]1NC(=O)C(C#N)=c1sc(=Cc2cccc([N+](=O)[O-])c2)c(=O)n1CCN1CCOCC1 514302733 RKULMPKUCCRZDQ-PGRDOPGGSA-N 525.631 1.348 30 20 KDED C[C@H]1C[C@H]1c1ccc(C=c2sc(=C(C#N)C(=O)NCCN3CCOCC3)n(-c3ccc(F)cc3)c2=O)o1 514388460 UJFNWEBIJMNWKZ-LAUBAEHRSA-N 522.602 1.706 30 20 KDED N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1SCC(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 514401072 KZRKWZRRNQQURV-SFHVURJKSA-N 514.633 1.211 30 20 KDED CCOCCCNC(=O)C(C#N)=c1sc(=Cc2cccc(OC)c2OC)c(=O)n1C[C@@H]1CCCO1 514296783 KQNQAKSIZDGAOF-SFHVURJKSA-N 501.605 1.152 30 20 KDED Cc1ccc(-n2c(SCC(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)nnc2N2CCOCC2)cc1 514386646 WMSHQUSIMSIXNS-UHFFFAOYSA-N 567.697 1.909 30 20 KDED CS(=O)(=O)c1ccc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(-c3cccc(Cl)c3)c2=O)cc1 515925608 CWVNQDTXEVYPMW-UHFFFAOYSA-N 500.001 1.738 30 20 KDED CCOCCCn1c(=C(C#N)C(=O)N2CCCC2)sc(=Cc2cc(Br)c(O)c(OC)c2)c1=O 514304712 XDFJERCKYVCXST-UHFFFAOYSA-N 536.448 1.939 30 20 KDED N#CC(C(=O)N1CCOCC1)=c1sc(=Cc2ccc(-c3ccc(Cl)cc3)o2)c(=O)n1CCN1CCOCC1 514298298 ZQTFVUNLTKMFIW-UHFFFAOYSA-N 555.056 1.517 30 20 KDED CCOCCCn1c(=C(C#N)C(=O)NCCN2CCOCC2)sc(=Cc2ccc(OCc3ccccc3)c(OC)c2)c1=O 514381417 DZOJHWTVSXXWCI-UHFFFAOYSA-N 606.745 1.875 30 20 KDED COc1ccc(CN2CCN(CC(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)CC2)cc1F 514388374 XQFDUOVHEQTXIH-UHFFFAOYSA-N 515.611 1.357 30 20 KDED C[C@@H]1C[C@H]1c1ccc(C=c2sc(=C(C#N)C(=O)NCCN3CCOCC3)n(-c3ccc(F)cc3)c2=O)o1 514388459 UJFNWEBIJMNWKZ-DYESRHJHSA-N 522.602 1.706 30 20 KDED CC(C)Cn1c(=C(C#N)C(=O)NCCN2CCOCC2)sc(=Cc2ccc(-c3ccc(F)cc3)o2)c1=O 514381447 FQAJJHYACNGYDR-UHFFFAOYSA-N 524.618 1.916 30 20 KDED C[C@H]1C[C@@H]1c1ccc(C=c2sc(=C(C#N)C(=O)NCCN3CCOCC3)n(-c3ccc(F)cc3)c2=O)o1 514388462 UJFNWEBIJMNWKZ-UWJYYQICSA-N 522.602 1.706 30 20 KDED CCCCNC(=O)C(C#N)=c1sc(=Cc2cc(Br)ccc2OC)c(=O)n1CCN1CCOCC1 514296103 GFTVYUANCNIIKY-UHFFFAOYSA-N 549.491 1.432 30 20 KDED CCOCCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cc3c(cc2Br)OCO3)c1=O 514384151 NDSXWTONAPWPTD-UHFFFAOYSA-N 550.431 1.189 30 20 KDED CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(OC(F)F)cc3)c(=O)n2C[C@@H]2CCCO2)CC1 514381768 RJJMNDNRAYYPDJ-IBGZPJMESA-N 518.586 1.357 30 20 KDED O=C(CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)NOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O 1857776757 LADBLLVOEBJNGD-UHFFFAOYSA-N 621.643 1.808 30 20 KDED COCCCNC(=O)C(C#N)=c1sc(=Cc2csc(C)n2)c(=O)n1-c1ccc(C#N)c(Cl)c1 608827729 QPEJTGVIBGURFS-UHFFFAOYSA-N 500.005 1.845 30 20 KDED COc1ccc(C=c2sc(=C(C#N)C(=O)NCCN3CCOCC3)n(C[C@@H]3CCCO3)c2=O)cc1OCc1ccccc1 514297667 QKDLFYBVGWCMCV-VWLOTQADSA-N 604.729 1.628 30 20 KDED C[C@@H]1C[C@@H]1c1ccc(C=c2sc(=C(C#N)C(=O)NCCN3CCOCC3)n(-c3ccc(F)cc3)c2=O)o1 514388461 UJFNWEBIJMNWKZ-UTKZUKDTSA-N 522.602 1.706 30 20 KDED COc1ccc(C=c2sc(=C(C#N)C(=O)NCCN3CCOCC3)n(-c3ccc(C)cc3C)c2=O)c(OC)c1OC 514296545 IXJGJXIXZLGOOT-UHFFFAOYSA-N 578.691 1.493 30 20 KDED CC(C)Nc1ccc(S(=O)(=O)NCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1[N+](=O)[O-] 514296596 JJHSRVUIWATRDF-UHFFFAOYSA-N 500.581 1.909 30 20 KDED N#CC(C(=O)NCCN1CCOCC1)=c1sc(=Cc2cccc3ccccc23)c(=O)n1C[C@@H]1CCCO1 514403784 QENCDPGNYDSYMG-QFIPXVFZSA-N 518.639 1.193 30 20 KDED CCOCCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2ccccc2Br)c1=O 514379643 BQIXJNNRSAJRNR-UHFFFAOYSA-N 506.422 1.461 30 20 KDED CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2C[C@@H]2CCCO2)CC1 514296127 GJSOTIXUFBHTLZ-QFIPXVFZSA-N 563.636 1.924 30 20 KDED N#CC(C(=O)NCCN1CCOCC1)=c1sc(=Cc2cccc(NC(=O)c3ccccc3Cl)c2)c(=O)n1C[C@@H]1CCCO1 514381507 HIURETYPTUMJLT-QHCPKHFHSA-N 622.147 1.946 30 20 KDED C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)c2)C[C@H](C)O1 514376798 GYWZCAQWGJIEAO-OALUTQOASA-N 532.644 1.503 30 20 KDED COC(=O)c1ccc(COc2ccc(C=c3sc(=C(C#N)C(=O)N4CCOCC4)n(C[C@H]4CCCO4)c3=O)cc2OC)cc1 514295393 ASQPJWSTRIAUFR-XMMPIXPASA-N 619.696 1.825 30 20 KDED COc1ccccc1N1CCN(C(=O)C(C#N)=c2sc(=Cc3sccc3C)c(=O)n2CCN2CCOCC2)CC1 514382830 AJTIQCAOWHWWOY-UHFFFAOYSA-N 579.748 1.472 30 20 KDED C=CCn1c(S[C@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514388976 WSCOUQJRKGWZFQ-MJGOQNOKSA-N 569.731 1.278 30 20 KDED Cc1ccccc1C=c1sc(=C(C#N)C(=O)N2CCN(c3ccccc3F)CC2)n(CCN2CCOCC2)c1=O 514383745 JHJHMEQEEPFOOU-UHFFFAOYSA-N 561.683 1.541 30 20 KDED COc1ccc2ccccc2c1C=c1sc(=C(C#N)C(=O)N2CCCC2)n(CCN2CCOCC2)c1=O 514381782 SAIHZXNQJHAAML-UHFFFAOYSA-N 518.639 1.529 30 20 KDED CCOCCCn1c(=C(C#N)C(=O)N2CCN(CC)CC2)sc(=Cc2c(F)cccc2Cl)c1=O 514402700 KYVSDDDBNPJCKU-UHFFFAOYSA-N 507.031 1.796 30 20 KDED N#CC(C(=O)N1CCOCC1)=c1sc(=Cc2ccc(-c3ccc(F)cc3)o2)c(=O)n1CCN1CCOCC1 514302064 AOVFKVQYVFKISU-UHFFFAOYSA-N 538.601 1.003 30 20 KDED N#CC(C(=O)N1CCCC1)=c1sc(=Cc2c(Cl)cccc2Cl)c(=O)n1CCN1CCOCC1 514297130 NOIBZMFHLDASNM-UHFFFAOYSA-N 507.443 1.674 30 20 KDED CCOCCCn1c(=C(C#N)C(=O)N2CCN(CC)CC2)sc(=Cc2ccc(OC)c(OC)c2OC)c1=O 514297191 OMTGOGXUQXEVPM-UHFFFAOYSA-N 544.674 1.029 30 20 KDED CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3cc(Br)c(O)c(Br)c3)c(=O)n2C[C@H]2CCCO2)CC1 514297773 SAIKCOIRDSELJR-MRXNPFEDSA-N 626.371 1.987 30 20 KDED C[C@H]1CCCC[C@@H]1NC(=O)C(C#N)=c1sc(=Cc2cccc([N+](=O)[O-])c2)c(=O)n1CCN1CCOCC1 514302731 RKULMPKUCCRZDQ-AVRDEDQJSA-N 525.631 1.348 30 20 KDED CCc1ccc(C=c2sc(=C(C#N)C(=O)NCCN3CCOCC3)n(CCc3ccc(OC)cc3)c2=O)cc1 514301862 FJRIYJDVJWLSCM-UHFFFAOYSA-N 546.693 1.675 30 20 KDED CCCn1c(N)c(N(CCOC)C(=O)CCC(=O)N2CCN([C@H](C#N)c3ccc(F)cc3)CC2)c(O)nc1=O 514391919 SLOFYMAYLFFHFH-HXUWFJFHSA-N 543.600 1.249 30 20 KDED COc1cc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(C[C@H]3CCCO3)c2=O)cc(Br)c1O 514297060 MUQCXIWRMYUTSD-CQSZACIVSA-N 520.405 1.347 30 20 KDED CCOCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(OC(F)F)c(OC)c2)c(=O)n1C[C@@H]1CCCO1 514296298 HKOZMWNCXPGSTG-KRWDZBQOSA-N 537.585 1.745 30 20 KDED CCOc1ccc(NC(=O)Cn2cc(C(=O)OC)cc(C#N)c2=O)cc1S(=O)(=O)N1CCCCC1 514393910 AXDSNJYQIMFBFC-UHFFFAOYSA-N 502.549 1.719 30 20 KDED N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)cc1 514388303 NQWXIIQRLXFCGW-UHFFFAOYSA-N 502.618 1.492 30 20 KDED CCCNC(=O)CSc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)s1 514386383 MXTQKANUOVMPOU-UHFFFAOYSA-N 540.718 1.653 30 20 KDED COc1cc(C=c2sc(=C(C#N)C(=O)NCCN3CCOCC3)n(-c3c(C)cccc3C)c2=O)cc(OC)c1OC 514381723 PQQHMUZXLCWENN-UHFFFAOYSA-N 578.691 1.493 30 20 KDED CCOCCCn1c(=C(C#N)C(=O)NCCCOC)sc(=Cc2cc(Br)ccc2OC)c1=O 514296189 GSWUCQGRZRQZHM-UHFFFAOYSA-N 538.464 1.763 30 20 KDED COc1cccc(C=c2sc(=C(C#N)C(=O)N3CCN(c4ccccc4OC)CC3)n(CCN3CCOCC3)c2=O)c1 514299403 FDFVAARACLNHTA-UHFFFAOYSA-N 589.718 1.111 30 20 KDED COCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(-c3ccc(F)cc3)o2)c(=O)n1CCN1CCOCC1 514381820 UOKIMOWEYUSDQE-UHFFFAOYSA-N 540.617 1.297 30 20 KDED CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3c(F)cccc3Cl)c(=O)n2C[C@@H]2CCCO2)CC1 514381349 ATWAPHMSKPABQJ-INIZCTEOSA-N 505.015 1.548 30 20 KDED COc1ccc(Br)cc1C=c1sc(=C(C#N)C(=O)N2CCOCC2)n(CC(C)C)c1=O 514298294 ZKGVEGLTHNMCOE-UHFFFAOYSA-N 506.422 1.699 30 20 KDED CCCn1c(N)c(N(CCOC)C(=O)CCC(=O)N2CCN([C@@H](C#N)c3ccc(F)cc3)CC2)c(O)nc1=O 514391916 SLOFYMAYLFFHFH-FQEVSTJZSA-N 543.600 1.249 30 20 KDED Cc1ccc(C=c2sc(=C(C#N)C(=O)N3CCN(c4ccccc4)CC3)n(CCN3CCOCC3)c2=O)c(C)c1 514383358 HADMCGBGBMRQPF-UHFFFAOYSA-N 557.720 1.711 30 20 KDED CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ncccc4C#N)CC3)CC2)cc1 514390207 BGDBIRQOYJUUDC-UHFFFAOYSA-N 511.604 1.879 30 20 KDED N#Cc1ccc(CN2CCN(C(=O)CCn3c(=O)oc4cc(S(=O)(=O)N5CCCC5)ccc43)CC2)cc1 514388802 ZQWMKPILZLBXAA-UHFFFAOYSA-N 523.615 1.985 30 20 KDED COc1ccccc1N1CCN(C(=O)C(C#N)=c2sc(=Cc3cccc(C)c3)c(=O)n2CCN2CCOCC2)CC1 514301048 WYSGPJSYRUORPU-UHFFFAOYSA-N 573.719 1.411 30 20 KDED COC(=O)CCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2ccc(Cl)cc2Cl)c1=O 514383507 KMCFXWDAEJZIKJ-UHFFFAOYSA-N 510.399 1.532 30 20 KDED Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C(C)C)cc1 514297805 SKUOGLGBRSMOIX-QFIPXVFZSA-N 504.634 1.703 30 20 KDED N#CC(C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)=c1sc(=Cc2ccc(F)cc2F)c(=O)n1CCN1CCOCC1 514381663 NCWBMCIZMRDIAS-UHFFFAOYSA-N 643.738 1.837 30 20 KDED C=CCn1c(S[C@H](C)C(=O)NC(=O)NC2CC2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514391680 PBDBBTRRWQRAEY-OAHLLOKOSA-N 520.637 1.621 30 20 KDED CCN1CCN(C(=O)N[C@@H](C2=N/C(=C/N[C@H](C(=O)O)C(C)(C)S)CO2)c2ccccc2)C(=O)C1=O 2048529503 KLXUODTZBWOMCM-OMYPGEHRSA-N 503.581 1.149 30 20 KDED N#CC(C(=O)N1CCCC1)=c1sc(=Cc2ccccc2C(F)(F)F)c(=O)n1CCN1CCOCC1 514382043 ZWDOSLZJGLXKHG-UHFFFAOYSA-N 506.550 1.386 30 20 KDED CCc1ccc(C=c2sc(=C(C#N)C(=O)N3CCN(c4ccccc4)CC3)n(CCN3CCOCC3)c2=O)cc1 514385079 ZKBFNZPREQFNKF-UHFFFAOYSA-N 557.720 1.656 30 20 KDED Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 514390700 SZYNEVVJIPUGFA-IBGZPJMESA-N 521.621 1.097 30 20 KDED COc1cc(C=c2sc(=C(C#N)C(=O)NC(C)C)n(CCN3CCOCC3)c2=O)ccc1OCc1ccccc1 514297572 PJQZODNZRPRTNF-UHFFFAOYSA-N 562.692 1.857 30 20 KDED COC(=O)CCCn1c(=C(C#N)C(=O)N2CCCC2)sc(=Cc2ccccc2Br)c1=O 514404611 JUIJKNHQWUWYFB-UHFFFAOYSA-N 504.406 1.751 30 20 KDED COCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(Cl)c(Cl)c2)c(=O)n1CCN1CCOCC1 514381862 VZLSGRMULACXRC-UHFFFAOYSA-N 525.458 1.205 30 20 KDED C[C@@H]1CCCC[C@H]1NC(=O)C(C#N)=c1sc(=Cc2ccc([N+](=O)[O-])cc2)c(=O)n1CCN1CCOCC1 514381587 JYKCTXPOJPYAFY-XMSQKQJNSA-N 525.631 1.348 30 20 KDED N#CC(C(=O)NCCN1CCOCC1)=c1sc(=Cc2ccc(-c3ccccc3Cl)o2)c(=O)n1C[C@H]1CCCO1 514381717 PKOKZIRBZWUJDH-HXUWFJFHSA-N 569.083 1.954 30 20 KDED Cc1ccsc1C=c1sc(=C(C#N)C(=O)N2CCN(c3ccccc3F)CC2)n(CCN2CCOCC2)c1=O 514384974 VYYGLYGVFLRVJZ-UHFFFAOYSA-N 567.712 1.603 30 20 KDED COC(=O)[C@H]1O[C@H](OC(=Nc2ccccc2)C(F)(F)F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1857775433 YIVKGVGMDKWGAE-YTGMWSOZSA-N 505.398 1.989 30 20 KDED Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCN(c4ncccc4C#N)CC3)CC2)c1 514403604 VQRVHPAVDPYOEY-UHFFFAOYSA-N 524.647 1.532 30 20 KDED CCOCCCNC(=O)C(C#N)=c1sc(=Cc2cc(Br)c(O)c(OC)c2)c(=O)n1C[C@H]1CCCO1 514296647 JTBNZVATTFQSFD-MRXNPFEDSA-N 566.474 1.611 30 20 KDED CCc1ccc(C=c2sc(=C(C#N)c3nnc4n3CCCCC4)n(CCN3CCOCC3)c2=O)cc1 514297742 RTDISDHAUFTKPW-UHFFFAOYSA-N 504.660 1.674 30 20 KDED CCOCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(Cl)c(Cl)c2)c(=O)n1CCN1CCOCC1 514296197 GVKNUMRVANNDBP-UHFFFAOYSA-N 539.485 1.595 30 20 KDED CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(OC)c(OCc4ccccc4)c3)c(=O)n2CCN2CCOCC2)CC1 514295982 DOKSGBWGUQTCGP-UHFFFAOYSA-N 617.772 1.497 30 20 KDED N#CC(C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)=c1sc(=Cc2cccs2)c(=O)n1CCN1CCOCC1 514296034 FHEYEHWMJSXBRW-UHFFFAOYSA-N 613.787 1.620 30 20 KDED COCCCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)nc2cc(C(=O)OC)ccc2c1=O 514403599 NZWRAGHLNUBAOD-UHFFFAOYSA-N 599.691 1.716 30 20 KDED COc1cccc(C=c2sc(=C(C#N)C(=O)N[C@@H]3CCCC[C@H]3C)n(CCN3CCOCC3)c2=O)c1 514297093 NFUUTGGAGGBRBK-AUSIDOKSSA-N 510.660 1.449 30 20 KDED CCOCCCNC(=O)C(C#N)=c1sc(=Cc2ccc3c(c2)OCCO3)c(=O)n1CCCOCC 514382324 JHXDFPPUXVAXRT-UHFFFAOYSA-N 501.605 1.153 30 20 KDED CCOCCCn1c(=C(C#N)C(=O)NCCN2CCOCC2)sc(=Cc2c(F)cccc2Cl)c1=O 514297151 NZBPYMGLWHRURL-UHFFFAOYSA-N 523.030 1.080 30 20 KDED CCOCCCn1c(=C(C#N)C(=O)NCCN2CCOCC2)sc(=Cc2ccc(OCc3ccccc3)cc2)c1=O 514295576 CKJLWTJQEGTETQ-UHFFFAOYSA-N 576.719 1.867 30 20 KDED CSCC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)N1CCN([C@@H](C#N)c2ccccc2)CC1 514390016 VEXHWJOFXIRLLP-FTJBHMTQSA-N 585.752 1.968 30 20 KDED CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N3CCCN(Cc4ccc(C#N)cc4)CC3)cc2)CC1 514393968 DCYKSIDIWWRADN-UHFFFAOYSA-N 509.632 1.759 30 20 KDED COCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(OC(F)F)c(OC)c2)c(=O)n1C[C@H]1CCCO1 514297798 SFVPWALJROSLAT-MRXNPFEDSA-N 523.558 1.355 30 20 KDED Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(N[C@@H]3CCCN(c4cc(=O)n(C)c(=O)n4Cc4cc(F)ccc4C#N)C3)ccc2C#N)c1=O 2332239710 PWVDHMWXCIBVPX-PQHLKRTFSA-N 694.772 1.395 30 20 KDED N#CC(c1nnc2n1CCCCC2)=c1sc(=Cc2ccc(Br)cc2)c(=O)n1CCN1CCOCC1 514298166 WCCHLTIDQAYBNC-UHFFFAOYSA-N 555.502 1.874 30 20 KDED N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)CC2)cc1 514387430 GSLBPQVYVJISNY-UHFFFAOYSA-N 536.607 1.758 30 20 KDED COCCCNC(=O)C(C#N)=c1sc(=Cc2cccc3ccccc23)c(=O)n1CCN1CCOCC1 514381636 MELKDEFBYMDMOL-UHFFFAOYSA-N 506.628 1.051 30 20 KDED C=CCn1c(S[C@H](C(=O)NC(N)=O)C(C)C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514374398 BMBAPQCTXOIFJD-KRWDZBQOSA-N 508.626 1.464 30 20 KDED N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)CC1 514377097 LLYPDYBLIILSHU-UHFFFAOYSA-N 502.618 1.880 30 20 KDED C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCCN(S(=O)(=O)c4c(C)noc4C)CC3)nnc12 514392960 JACFSGPCIYRFTL-UHFFFAOYSA-N 557.658 1.850 30 20 KDED Cn1c(=O)cc(N2CCC[C@H](N)C2)n(Cc2cc(N[C@@H]3CCCN(c4cc(=O)n(C)c(=O)n4Cc4cc(F)ccc4C#N)C3)ccc2C#N)c1=O 2332239709 PWVDHMWXCIBVPX-MFMCTBQISA-N 694.772 1.395 30 20 KDED CCCn1c(N)c(N(CCOC)C(=O)CCC(=O)N2CCN([C@H](C#N)c3ccccc3)CC2)c(O)nc1=O 514391499 LTBOKEFGHFBIFW-HXUWFJFHSA-N 525.610 1.110 30 20 KDED CCCCNC(=O)C(C#N)=c1sc(=Cc2c(OC)ccc3ccccc23)c(=O)n1CCN1CCOCC1 514381797 SZSBPXCZMKTQKZ-UHFFFAOYSA-N 520.655 1.823 30 20 KDED COc1ccc(CCNC(=O)C(C#N)=c2sc(=Cc3ccc(SC)cc3)c(=O)n2CCN2CCOCC2)cc1OC 514382011 YPYINJAGROAXIH-UHFFFAOYSA-N 594.759 1.843 30 20 KDED Cn1c(=O)cc(N2CCC[C@H](N)C2)n(Cc2cc(N[C@H]3CCCN(c4cc(=O)n(C)c(=O)n4Cc4cc(F)ccc4C#N)C3)ccc2C#N)c1=O 2332239708 PWVDHMWXCIBVPX-JDXGNMNLSA-N 694.772 1.395 30 20 KDED COC(=O)c1ccc(COc2ccc(C=c3sc(=C(C#N)C(=O)NCCN4CCOCC4)n(C[C@H]4CCCO4)c3=O)cc2)cc1 514381619 LLWIIPTYSIJLBK-HHHXNRCGSA-N 632.739 1.406 30 20 KDED COc1cccc(C=c2sc(=C(C#N)C(=O)N[C@H]3CCCC[C@H]3C)n(CCN3CCOCC3)c2=O)c1 514297101 NFUUTGGAGGBRBK-XXBNENTESA-N 510.660 1.449 30 20 KDED C[C@@H]1CCCC[C@@H]1NC(=O)C(C#N)=c1sc(=Cc2ccc([N+](=O)[O-])cc2)c(=O)n1CCN1CCOCC1 514381585 JYKCTXPOJPYAFY-GCJKJVERSA-N 525.631 1.348 30 20 KDED COc1ccc(C=c2sc(=C(C#N)C(=O)N3CCN(c4ccccc4F)CC3)n(CCN3CCOCC3)c2=O)cc1 514298622 CRGRTAYOKLWVRV-UHFFFAOYSA-N 577.682 1.242 30 20 KDED CCOCCCn1c(=C(C#N)C(=O)NCCCOC)sc(=Cc2ccc(Br)cc2)c1=O 514381070 VZYUEWSISUBUMU-UHFFFAOYSA-N 508.438 1.755 30 20 KDED CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(OCc4ccc(F)cc4)c(OC)c3)c(=O)n2CCN2CCOCC2)CC1 514381498 HEPHVNNOWDNUEW-UHFFFAOYSA-N 635.762 1.636 30 20 KDED CCOCCCNC(=O)C(C#N)=c1sc(=Cc2cscn2)c(=O)n1-c1ccc(C#N)c(Cl)c1 608827851 XATJLDIQIPRGPV-UHFFFAOYSA-N 500.005 1.926 30 20 KDED C=CCn1c(S[C@@H](C(=O)NC(N)=O)C(C)C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514374400 BMBAPQCTXOIFJD-QGZVFWFLSA-N 508.626 1.464 30 20 KDED COc1cc(C=c2sc(=C(C#N)C(=O)NCCN3CCOCC3)n(C[C@@H]3CCCO3)c2=O)ccc1OCc1ccc(F)cc1 514297584 PNEBKEBVNULZGX-VWLOTQADSA-N 622.719 1.767 30 20 KDED CC(C)[C@@H](NC(=O)CCOCCNC(=O)OC[C@H]1[C@H]2CCC#CCC[C@H]21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1 2048524595 OSYNANIXGPEZED-IMXDQWJESA-N 670.808 1.764 30 20 KDED C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N(CCCOC)[C@@H]3CCS(=O)(=O)C3)nnc12 514402163 GVEUDPRTKAWEMD-MRXNPFEDSA-N 505.622 1.375 30 20 KDED C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc(S(C)(=O)=O)cc2)c(=O)n1-c1ccc(Cl)cc1 604118589 OMPYUERODBMCME-UHFFFAOYSA-N 500.001 1.761 30 20 KDED C=CCNC(=O)Nc1ccc(NC(=O)CCC(=O)N(CCOC)c2c(O)nc(=O)n(CC(C)C)c2N)cc1 514395072 BRVDLBCYEVTOHF-UHFFFAOYSA-N 529.598 1.893 30 20 KDED C=CCn1c(S[C@@H](C)C(=O)N2CCC(C(N)=O)CC2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514403902 SWCLSZCWFQJPFB-KRWDZBQOSA-N 548.691 1.357 30 20 KDED COc1ccc(C=c2sc(=C(C#N)C(=O)NCCN3CCOCC3)n(-c3ccc(C(C)C)cc3)c2=O)cc1OC 514380324 HYLQJAWMZOOQAH-UHFFFAOYSA-N 562.692 1.991 30 20 KDED COc1ccc(Br)cc1C=c1sc(=C(C#N)c2nnc3n2CCCCC3)n(CCN2CCOCC2)c1=O 514381735 PUAGOJLNDHLUFK-UHFFFAOYSA-N 585.528 1.882 30 20 KDED N#CC(c1nnc2n1CCCCC2)=c1sc(=Cc2ccc([N+](=O)[O-])cc2)c(=O)n1CCN1CCOCC1 514297078 MYIDXEDLDVWUFM-UHFFFAOYSA-N 521.603 1.019 30 20 KDED CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3cc(Br)ccc3OC)c(=O)n2C[C@@H]2CCCO2)CC1 514297603 PVAALFANBLNZAH-IBGZPJMESA-N 561.502 1.527 30 20 KDED CSCC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)N1CCN([C@H](C#N)c2ccccc2)CC1 514390017 VEXHWJOFXIRLLP-IZZNHLLZSA-N 585.752 1.968 30 20 KDED N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)CC1 514295339 DWDIVBPPFDCYBL-FQEVSTJZSA-N 518.617 1.162 30 20 KDED CN(CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)S(=O)(=O)c1ccc(C#N)cc1 514389971 UBFUYLLMMMSVDH-UHFFFAOYSA-N 561.686 1.829 30 20 KDED C[C@H]1CCCC[C@@H]1NC(=O)C(C#N)=c1sc(=Cc2ccc([N+](=O)[O-])cc2)c(=O)n1CCN1CCOCC1 514381584 JYKCTXPOJPYAFY-AVRDEDQJSA-N 525.631 1.348 30 20 KDED O=C(CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O 1857523821 OALUNVCTIRHONS-UHFFFAOYSA-N 825.909 1.960 30 20 KDED CC(=O)N(c1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)s1)C1CC1 514393951 CQCNJHGPKRQSAG-UHFFFAOYSA-N 506.635 1.550 30 20 KDED CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3cc(Br)c(O)c(Br)c3)c(=O)n2C[C@@H]2CCCO2)CC1 514297770 SAIKCOIRDSELJR-INIZCTEOSA-N 626.371 1.987 30 20 KDED N#CC(C(=O)N1CCOCC1)=c1sc(=Cc2ccc(-c3ccccc3Cl)o2)c(=O)n1CCN1CCOCC1 514381370 BXOHMGKZJHKMFP-UHFFFAOYSA-N 555.056 1.517 30 20 KDED C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)c2)C[C@@H](C)O1 514376796 GYWZCAQWGJIEAO-KDURUIRLSA-N 532.644 1.503 30 20 KDED COc1cc(C=c2sc(=C(C#N)C(=O)NCCN3CCOCC3)n(C[C@H]3CCCO3)c2=O)ccc1OCc1ccc(F)cc1 514297582 PNEBKEBVNULZGX-RUZDIDTESA-N 622.719 1.767 30 20 KDED CC(C)CNc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1 514402873 SGVHIRVUKZDPAV-UHFFFAOYSA-N 549.675 1.906 30 20 KDED Cc1ccc(C=c2sc(=C(C#N)C(=O)N3CCN(c4ccccc4)CC3)n(CCN3CCOCC3)c2=O)cc1 514301200 XWEBIQUUCKDCGL-UHFFFAOYSA-N 543.693 1.402 30 20 KDED N#CC(C(=O)NCCN1CCOCC1)=c1sc(=Cc2cccc(NC(=O)c3ccc(Cl)cc3)c2)c(=O)n1CCN1CCOCC1 514296860 LKMHLHRSPGMXFH-UHFFFAOYSA-N 651.189 1.099 30 20 KDED C=CCn1c(=C(C#N)C(=O)N2CCN(CC)CC2)sc(=Cc2cc(Cl)c(OC)c(OC)c2)c1=O 514299527 HGUIKCPUOAKXFM-UHFFFAOYSA-N 503.024 1.434 30 20 KDED COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)c1ccc(C)cc1 164960683 JBJDBBVOMMUBLY-UHFFFAOYSA-N 670.815 1.513 30 20 KDED COC(=O)c1ccc(COc2ccc(C=c3sc(=C(C#N)C(=O)NC(C)C)n(CCN4CCOCC4)c3=O)cc2)cc1 514296243 GXOPLQWSAIIZTQ-UHFFFAOYSA-N 590.702 1.635 30 20 KDED CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(OCc4ccccc4)cc3)c(=O)n2CCN2CCOCC2)CC1 514296076 FZCVRGWHKZKBQE-UHFFFAOYSA-N 587.746 1.488 30 20 KDED