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435.569 -0.465 30 20 IBED COCCNC(=O)C(C#N)=c1sc(=Cc2ccc(S(C)(=O)=O)cc2)c(=O)n1C1CC1 515924732 OSQWLEOABRVENO-UHFFFAOYSA-N 447.538 -0.086 30 20 IBED C=CCN1C(=O)C(=O)N(CC(=O)NCc2ccc(C(=O)N3CCN(C)CC3)cc2)C1=O 524707610 ZRCYDZXCDNSNJC-UHFFFAOYSA-N 427.461 -0.333 30 20 IBED CN(C)C(=O)CCN1CCC(NC(=O)C(=O)N2CCN(c3cc(C#N)ccn3)CC2)CC1 554105385 SIBAJKMJFPOPLH-UHFFFAOYSA-N 441.536 -0.339 30 20 IBED N#Cc1ccc(CN2CC[C@H](NC(=O)C(=O)N3CC[C@@H](NC(=O)NC4CC4)C3)C2=O)cc1 583136106 HDNBZGRUFWZTIC-MSOLQXFVSA-N 438.488 -0.162 30 20 IBED COC[C@H](CCO)NC(=O)C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1 749744505 QDIFZJSNDWVUOY-FJGOLAJPSA-N 426.495 -0.049 30 20 IBED C#CCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2c(CC)nn(C)c2CC)c1=O 758049364 BIENWDBIFICNAJ-UHFFFAOYSA-N 439.541 -0.237 30 20 IBED CC(C)(C#N)CS(=O)(=O)NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 776146738 PZMNEDWUSNPFHY-UHFFFAOYSA-N 428.492 -0.584 30 20 IBED CCOC(=O)C1(S(C)(=O)=O)CCN(S(=O)(=O)N(CCC#N)CCOC)CC1 796183638 FENOXNYCUWMPTF-UHFFFAOYSA-N 425.529 -0.464 30 20 IBED CC(=O)NCC(=O)N1CCCN(C(=O)[C@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1 1170723445 YJBQOPCOLGLZRN-AWEZNQCLSA-N 435.506 -0.578 30 20 IBED CC(C)=NO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CS(=O)(=O)N1CCCC1 1796441572 WAGLBIPABLCLBY-CUSZFKRNSA-N 444.554 -0.198 30 20 IBED C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)NS(=O)(=O)CC)C2 1797704582 SIJNRFAVXFNUAF-RBZJEDDUSA-N 431.555 -0.523 30 20 IBED C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3nccnc3C)C2)C1 1829769521 XOBUSPAEEOWSGR-OLEQZPESSA-N 429.477 -0.287 30 20 IBED C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc4nncn4c3)C2)C1 1831395892 AYVSQOPLTGKHJC-IIBYNOLFSA-N 427.461 -0.162 30 20 IBED C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CNC(=O)c3cc(C)on3)C2)C1 1831397396 XFTLGUFABUHVEA-IIBYNOLFSA-N 448.476 -0.792 30 20 IBED CS(=O)(=O)CC(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/O[C@H]3CCCCO3)C2)C1 1835257281 YSVRMPLGVLUGEL-GMCOFOQGSA-N 447.510 -0.984 30 20 IBED N#Cc1cccc(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@@H](O)N4CCOCC4)C3)C2)c1 1838907375 ONTMKGXMSOKSNU-IFMALSPDSA-N 444.488 -0.721 30 20 IBED C#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)Cn1cccc([N+](=O)[O-])c1=O)CCO2 1839719184 JUMBUBRZSWQEAG-HXUWFJFHSA-N 432.433 -0.374 30 20 IBED N#Cc1cc(Cl)ccc1-n1ccc(NC(=O)C(=O)N(CCO)CCN2CCOCC2)n1 437246964 BIXFUUQPSKDDDF-UHFFFAOYSA-N 446.895 0.489 30 20 IBED CN(C)S(=O)(=O)CCCS(=O)(=O)N1C[C@H](C#N)[C@]2(C1)C(=O)Nc1ccccc12 447757865 KALKTACBQZRWCK-GUYCJALGSA-N 426.520 -0.057 30 20 IBED COC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)NCC(=O)NCC#N)CC2)c1 511894677 CYLACHMYIFHBLF-UHFFFAOYSA-N 429.480 -0.810 30 20 IBED CN(CC(=O)Nc1c(C#N)cnn1-c1ccccc1)CC(=O)N[C@H]1CCS(=O)(=O)C1 532657318 SDVMMFSTGKDUCT-HNNXBMFYSA-N 430.490 -0.082 30 20 IBED N#Cc1ccc(O[C@@H]2CCN(C(=O)C(=O)Nc3ccc(N4CCNC(=O)C4)nc3)C2)nc1 551065169 RJQOJJGDPCBENG-MRXNPFEDSA-N 435.444 -0.097 30 20 IBED Cc1nn(C)c(N2CCN(C(=O)C(=O)NC[C@@H](C(C)C)N3CCN(C)CC3)CC2)c1C#N 555922260 SFHJYABGENZQRT-IBGZPJMESA-N 444.584 -0.363 30 20 IBED COCCCN(C(=O)CNS(=O)(=O)c1ccc(C#N)cc1)[C@H]1CCS(=O)(=O)C1 561571094 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442.501 -0.042 30 20 IBED C#CCN(C(=O)[C@H](C)NS(=O)(=O)c1ccc(C(N)=O)cc1)[C@H]1CCS(=O)(=O)C1 763028273 GPQGSKKNECTGOO-JSGCOSHPSA-N 427.504 -0.899 30 20 IBED O=C(C/N=C1/NS(=O)(=O)c2ccccc21)NCc1ccc(S(=O)(=O)CCO)cc1 791960300 JQKPBIJZWUVABN-UHFFFAOYSA-N 437.499 -0.193 30 20 IBED C#CCNC(=O)CN1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)NC)c(C)c2)CC1 795111165 LQBNKUQHVCZIOG-UHFFFAOYSA-N 442.563 -0.651 30 20 IBED CCOCCCNC(=O)C(C#N)=c1sc(=Cc2c(C)nn(C)c2C)c(=O)n1CCOC 917356572 MBYFFOUIPVUBAB-UHFFFAOYSA-N 447.561 -0.048 30 20 IBED CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)N1CCO[C@H](C#N)C1 1344600709 WVZKGRISCWGJGD-KGLIPLIRSA-N 432.499 -0.060 30 20 IBED CC(C)(O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C#N)C1 1359601529 ZMWKZLYMJYSWFD-ZIAGYGMSSA-N 428.515 -0.499 30 20 IBED CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCO[C@@H](C#N)C3)n2CCc2ccncc2)C1 1555813547 OSZQMWFKWQIERE-IRXDYDNUSA-N 447.521 -0.023 30 20 IBED CN(CC(=O)N1CC[C@@]2(CN(C(=O)CCc3cccc(C#N)c3)CCO2)C1)C(=O)C(=O)O 1782744780 GLMDNYZFFYYKEA-QFIPXVFZSA-N 442.472 -0.136 30 20 IBED C=C[C@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3nccnc3C(N)=O)[C@H]2C1 1789092745 FZXLJHRURMBNIO-AJNGGQMLSA-N 431.493 -0.258 30 20 IBED CC(=O)OC[C@@H](OC(C)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(C#N)c[nH]1)C2 1797789455 KMSWZCDKFCSKQK-CYGHRXIMSA-N 432.433 -0.416 30 20 IBED C=CCNC(=O)/C=C\C(=O)NC[C@@H]1CCN(C(=O)[C@@H]2C[C@H](O)CN2)[C@H]1c1cccnc1 1802488631 YOWQJZGDVFONIH-ISHUGZQKSA-N 427.505 -0.331 30 20 IBED CC(=O)N1CCN(CC(=O)N2CC[C@H](CNC(=O)C#CC(=O)O)[C@@H]2c2cccnc2)CC1 1812878339 WTQGVYCJAWYEJO-GCJKJVERSA-N 441.488 -0.661 30 20 IBED C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCCCC3)C2)C1 1829765308 ULWKORPTLWWZCA-DYRFGFBLSA-N 434.537 -0.213 30 20 IBED C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](O)CCSC)C2)C1 1829773462 KFTSHNBPQXRYKW-WZVDUCDXSA-N 441.550 -0.585 30 20 IBED O=C(/C=N/O[C@H]1CCCCO1)N1CCOC[C@]2(C1)CN(C(=O)c1cc(O)n[nH]1)CCO2 1835856652 WNHCWHDMLPRONY-CYGOOPLXSA-N 437.453 -0.286 30 20 IBED N#Cc1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)Cn4cnnn4)CCO3)C2)c(Cl)c1 1836148888 FXKNFDAAJISLTR-LJQANCHMSA-N 445.867 -0.032 30 20 IBED C=CC[C@@H](C(=C)C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN(C)C(=O)C(=O)O)C2)C1 1837312213 XPBYXJBQQXHAGP-HRAATJIYSA-N 437.493 -0.246 30 20 IBED O=C(/C=N/O[C@@H]1CCCCO1)N1CCO[C@@]2(COCCN(C(=O)c3ccc(O)nn3)C2)C1 1837524227 CGHZBUFETHHLOV-XLKFECATSA-N 449.464 -0.219 30 20 IBED C[C@H](C(=O)N1CCO[C@]2(COCCN(C(=O)C/N=C/c3ccco3)C2)C1)n1cnnn1 1840477933 UVQPPMAYCBUEIA-PPAFRJCWSA-N 431.453 -0.597 30 20 IBED Cc1cn(CC(=O)N2CC3(CCCN3C(=O)/C=N/O[C@H]3CCCCO3)C2)c(=O)nc1O 1844303317 SAEPZGAJNPVGPK-AAWXNRKFSA-N 433.465 -0.010 30 20 IBED COC(=O)[C@@H](CC(=O)N1CC2(CCCN2C(=O)C#CC(=O)O)C1)NC(=O)OC(C)(C)C 1846196941 FJHYGILVULMOMW-CYBMUJFWSA-N 437.449 -0.266 30 20 IBED N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NCCCN3CCCC3=O)CC2)cc1 15545178 KITQAWOTYSQSCZ-UHFFFAOYSA-N 433.534 -0.007 30 20 IBED COC(=O)CCN1CCN(C(=O)C(=O)Nc2nn(-c3ccc(C#N)cn3)cc2C)[C@@H](C)C1 442052336 AMPFTNQKYLEUCK-HNNXBMFYSA-N 439.476 0.482 30 20 IBED COC(=O)c1cn([C@H]2CCN(C(=O)C(=O)Nc3cnn(-c4ncccc4C#N)c3)C2)nn1 460668562 BSFSVZNDNTXTFV-AWEZNQCLSA-N 435.404 -0.071 30 20 IBED CN(C)C(=O)[C@H]1CN(CC(=O)NC2(C#N)CCC2)CCN1CC(=O)NC1(C#N)CCC1 526135116 FPBNHTVFMDZFEC-MRXNPFEDSA-N 429.525 -0.814 30 20 IBED COCc1cccc(C=c2sc(=C(C#N)C(=O)NCC(C)C)n(CC(N)=O)c2=O)c1 610358232 IMJYQOWAOSGMKH-UHFFFAOYSA-N 428.514 -0.183 30 20 IBED CCCCNC(=O)C(C#N)=c1sc(=Cc2cccc(OC)n2)c(=O)n1CC(=O)N(C)C 616254674 IJHFTTSEUVAZIT-UHFFFAOYSA-N 443.529 -0.179 30 20 IBED C#CCNC(=O)CN1CCCN(C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)CC1 729257404 BJCKYOJEBIDHHH-QHCPKHFHSA-N 437.500 -0.336 30 20 IBED C#CCNS(=O)(=O)N1CCN([C@@H](C)C(=O)NCCc2ccc3c(c2)OCCO3)CC1 761038012 ROLUHYNRCXBUTL-INIZCTEOSA-N 436.534 -0.410 30 20 IBED Cn1cc(S(=O)(=O)NN=C2CCS(=O)(=O)c3ccc(Cl)cc32)c(=O)n(C)c1=O 771892383 QLQHTMNSNCLTTL-UHFFFAOYSA-N 446.894 -0.403 30 20 IBED O=C(C/N=C1/NS(=O)(=O)c2ccccc21)NCCS(=O)(=O)NCc1ccccc1 917176872 DZWRMBSOIMGXBW-UHFFFAOYSA-N 436.515 -0.039 30 20 IBED 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CC[C@H](C)C(=O)C(C#N)=c1sc(=Cc2cnn(CCOC)c2)c(=O)n1CC(=O)N(C)C 743726059 CFZVPXUHJGATHN-AWEZNQCLSA-N 445.545 -0.041 30 20 IBED C[C@H](CNC(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2C)c1)S(C)(=O)=O 754508651 VOQTXPJHOKNYRQ-FTRNENOISA-N 444.535 -0.013 30 20 IBED C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)OCC(=O)N1CCN(C(=O)C2CC2)CC1 767625200 AAGATZXHFBVJGR-CQSZACIVSA-N 448.501 -0.151 30 20 IBED C#CCOc1cc(F)ccc1NC(=O)C(=O)N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1 786435472 PSGZOYNKESFVQA-UHFFFAOYSA-N 444.423 -0.735 30 20 IBED CCCn1c(=C(C#N)C(=O)NCCN2CCOCC2)sc(=Cc2cnn(C)c2)c1=O 837524483 QBTCCOAMLYITGD-UHFFFAOYSA-N 430.534 -0.995 30 20 IBED O=C(C/N=C/c1ccco1)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](O)N3CCOCC3)C[C@@H]21 1788678640 KEMRYZZWJJTXIY-YAJUKXCBSA-N 434.493 -0.671 30 20 IBED N#Cc1ccc2[nH]nc(C(=O)N[C@@H]3[C@H]4COC[C@@H]3CN(C(=O)Cn3ccncc3=O)C4)c2c1 1799885360 DKGZNAYOZAKJRS-YVWYUNDQSA-N 447.455 -0.105 30 20 IBED C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CCC(=O)N1)C2 1802125339 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N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCCS(=O)(=O)CC2)CC1 609493524 DHOLRHJBZGZZCJ-UHFFFAOYSA-N 440.547 -0.488 30 20 IBED C#CCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cnn(C(C)(C)C)c2)c1=O 758075871 AWLQJCMHPBRXSY-UHFFFAOYSA-N 425.514 -0.144 30 20 IBED Cc1nc(C#N)c(N2CCN(C(=O)COC(=O)[C@](C)(O)Cn3ccccc3=O)CC2)o1 790674670 AZNGGTMRLLUUGA-HXUWFJFHSA-N 429.433 -0.341 30 20 IBED N#Cc1ccc(NC(=O)CCN2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1 1319605038 AHTCGKRYAFOCMR-GOSISDBHSA-N 433.534 -0.192 30 20 IBED CCN(C)C(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C2CC2)[C@H](C#N)C1 1501421947 YZTRVYSHUAKWOB-GOEBONIOSA-N 435.554 -0.165 30 20 IBED C[C@@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1CCN1CCOC(C)(C)C1 1741945950 WNPUPVRTBXIIGE-HUUCEWRRSA-N 441.558 -0.272 30 20 IBED CC(C)[C@@H](S)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)CN(C)C(=O)C(=O)O)C1 1781539174 LNXUQIWAEDNZLX-ZXYWRSMDSA-N 429.539 -0.002 30 20 IBED C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)COc1ccc(O)nn1)C2 1792490453 XWWODYLBYXEXMI-LMJFBBBYSA-N 431.449 -0.991 30 20 IBED CN[C@@H](CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(C#N)cc(OC)c1)C2)C(=O)O 1795643279 DIYCOIWXKUQUGZ-HIRMHNASSA-N 430.461 -0.167 30 20 IBED COC[C@@H](NC(C)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)COc1ccccc1C#N 1801992132 ZBBPKFDRPYRGRS-BMQTXXJKSA-N 444.488 -0.322 30 20 IBED C#CCO[C@H](C)C(=O)N1CC[C@@H](CNC(=O)CN2CC(=O)NC2=O)[C@@H]1c1cccnc1 1804182772 HWHDGXOQWBBLRK-ALKREAHSSA-N 427.461 -0.323 30 20 IBED O=C(C#Cc1ccc(Cl)cc1)N1CCO[C@]2(COCCN(C(=O)Cn3cnnn3)C2)C1 1830468595 OPPNGFDCFDMCGW-HXUWFJFHSA-N 444.879 -0.165 30 20 IBED C=CCC(CC=C)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3C(=O)CNC3=O)C2)C1 1830637079 UDBDWZFYNQHKNV-NRFANRHFSA-N 434.493 -0.237 30 20 IBED COc1cccnc1CCC(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1 1832871224 MCLNFOKOSMATLZ-NRFANRHFSA-N 431.445 -0.433 30 20 IBED COC(=O)CCC(=O)N1CCOC[C@@]2(CN(C(=O)/C=N/O[C@H]3CCCCO3)CCO2)C1 1837527741 USYNKNYHNFSWEK-NTUGGBQKSA-N 441.481 -0.075 30 20 IBED C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3nn[nH]c3C(F)(F)F)CCO2)C1 1838762805 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14259935 XVOWIQLIFDNZNE-UHFFFAOYSA-N 443.489 -0.255 30 20 IBED C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCN(c3ncnc4c3cnn4C)CC2)c1=O 23616395 QSYRCLOYXBHALP-UHFFFAOYSA-N 439.480 -1.000 30 20 IBED C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)Nc3ccn(CCC#N)n3)CC2)C[C@@H](C)O1 438304409 LNTMEOAOICPTMS-HUUCEWRRSA-N 425.515 0.300 30 20 IBED Cc1nc(C)n(C[C@@H]2CN(C(=O)C(=O)Nc3nn(-c4ccc(C#N)cn4)cc3C)CCO2)n1 460721170 YGABJPNVAJIURQ-KRWDZBQOSA-N 449.475 0.522 30 20 IBED Cc1cc(NC(=O)C(=O)N2CCC[C@@H](S(=O)(=O)N3CCOCC3)C2)nn1CCC#N 504774202 JISXRQHZGAWUNU-OAHLLOKOSA-N 438.510 -0.303 30 20 IBED CN1CCCN(S(=O)(=O)c2cccc(NC(=O)C(=O)N3CCO[C@@H](C#N)C3)c2)CC1 521590977 ZQFBDRATLZWCMK-INIZCTEOSA-N 435.506 -0.298 30 20 IBED CN(C)S(=O)(=O)C[C@H](NC(=O)CNS(=O)(=O)c1cccc(C#N)c1)C(F)(F)F 521703510 VIVSAQPXEPXXAR-LBPRGKRZSA-N 442.441 -0.225 30 20 IBED C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)C(=O)NCc3cccc(C#N)c3)CC2)C[C@H](C)O1 550585743 YGPYGJTWUASYAS-HOTGVXAUSA-N 449.533 -0.327 30 20 IBED Cc1nn(C)c(N2CCN(C(=O)C(=O)NCCc3nnc4n3CCCCC4)CC2)c1C#N 567762699 XGPREUMNCXGAJM-UHFFFAOYSA-N 439.524 -0.074 30 20 IBED C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccncc2OCC(F)F)CC1 569392583 QMVDDMAPJCWPRM-UHFFFAOYSA-N 425.436 -0.212 30 20 IBED C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccc(-n3ccnc3C)nc2)CC1 787477781 LEWBRDCQIBZWHI-UHFFFAOYSA-N 425.493 -0.362 30 20 IBED COCCn1c(=C(C#N)C(=O)N[C@H](C)COC)sc(=Cc2cccc(OC)n2)c1=O 790423154 WKZVOQVPTLIADD-CYBMUJFWSA-N 432.502 -0.386 30 20 IBED C#CCNC(=O)[C@H](C)OC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 852964176 OXCHSNPGNFHTQV-INIZCTEOSA-N 435.502 -0.019 30 20 IBED CCOCCCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2c(C)nn(C)c2C)c1=O 917356413 KVVOTWOGQZBHLG-UHFFFAOYSA-N 447.561 -0.048 30 20 IBED CC(C)NC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C[C@@H](C)C#N 1750075861 ILGWHBFMCPQYGA-UONOGXRCSA-N 427.531 -0.269 30 20 IBED CC(C)(C)OC(=O)N[C@@H](CCO)C(=O)N1CCO[C@@]2(CCN(C(=O)C#CC(=O)O)C2)C1 1783558665 VLWGVMVZFSTYPR-VBKZILBWSA-N 439.465 -0.820 30 20 IBED C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)CN3C(=O)CSC3=S)C2)C1 1785539180 KBXRCPXXYHHCNA-SCLBCKFNSA-N 425.532 -0.285 30 20 IBED COCCOCCOCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]2C1 1791077645 BYHZQXUXZJEFLD-ULQDDVLXSA-N 426.466 -0.876 30 20 IBED N#Cc1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)[C@@H](N)CN)c(C(F)(F)F)n1 1796339831 VLEIYMJYEHGEEI-DJBIQUGXSA-N 426.399 -0.539 30 20 IBED C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](CCO)NC(=O)OC(C)(C)C)CCO2 1830886521 YFAKUEZZBAJTLN-FOIQADDNSA-N 425.482 -0.648 30 20 IBED CC(C)[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnc(O)nc3O)C2)C1 1831487590 QJRTZIZISJAHQU-SCLBCKFNSA-N 426.495 -0.088 30 20 IBED C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(=O)c1ccco1)CCO2 1832656072 CYDSKCIZQSTIPS-RMUOZIPVSA-N 431.445 -0.223 30 20 IBED C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CCOCC3)CCO2)C1 1835396837 NUTOKKVBPSAZPT-DYESRHJHSA-N 425.526 -0.652 30 20 IBED C=CCSCC(=O)N1CCOC[C@]2(CN(C(=O)CCN3CCN(C)CC3)CCO2)C1 1835399992 HHHHASFSCILIEM-NRFANRHFSA-N 440.610 -0.001 30 20 IBED C=CC[C@H](C(=C)C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H](O)N3CCOCC3)CCO2)C1 1837518761 QKUYPPDVRADEFP-KAGYGMCKSA-N 437.537 -0.138 30 20 IBED Cc1c(C(=O)N2CCO[C@]3(COCCN(C(=O)CCC#N)C3)C2)cn2[nH]cnc(=O)c12 1838469608 PPYWSKBWYNVYCG-FQEVSTJZSA-N 428.449 -0.295 30 20 IBED Cc1cc(C#N)cc(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@@H](N)CCC(N)=O)C3)C2)c1 1839451869 SKCIJOIZHBVMIZ-AVRDEDQJSA-N 443.504 -0.471 30 20 IBED C=CCC(F)(F)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](COC)NC(C)=O)C2)C1 1839889125 DGASWYFFXNUFGX-QAPCUYQASA-N 433.452 -0.195 30 20 IBED C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC12CN(C(=O)[C@@H](N)CCC(N)=O)C2 1847068572 DUAXOBOIMZFMLS-GJZGRUSLSA-N 435.525 -0.301 30 20 IBED C#CCNC(=O)CN1CCN(S(=O)(=O)c2cc(Cl)ccc2CS(C)(=O)=O)CC1 774764038 HCHGJFIDWKVXIT-UHFFFAOYSA-N 447.966 -0.060 30 20 IBED CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)N[C@@H]2CCC(=O)NC2=O)cc1 784862518 LGCAIENSDUNINX-JPHFOSBYSA-N 435.462 -0.641 30 20 IBED CC(C)(C)n1cc(C=c2sc(=C(C#N)C(=O)[C@H]3CCCOC3)n(CC(N)=O)c2=O)cn1 794624741 ZJYOABFKYHDRCI-AWEZNQCLSA-N 443.529 -0.155 30 20 IBED C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccc(N3CCOC3=O)cc2)CC1 809429403 SRNYANHYFOWLAA-UHFFFAOYSA-N 429.477 -0.294 30 20 IBED CS(=O)(=O)CCN1CCC(NC(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1 810377028 UDLJUPJTADZKCV-UHFFFAOYSA-N 428.536 -0.538 30 20 IBED O=C1C=CC=N/C1=C(/O)NCCNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1318360976 YGQUSFZPYSJDAS-HTXNQAPBSA-N 434.474 -0.036 30 20 IBED C=C[C@H](O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)[C@@H](C)NS(=O)(=O)CC)CCO2)C1 1778968533 RQYJITCUGZMYEF-VCBZYWHSSA-N 431.555 -0.283 30 20 IBED C[C@H](NC(=O)c1cnccn1)C(=O)N1CCO[C@@]2(CCN(C(=O)c3cc(C#N)c[nH]3)C2)C1 1780335469 VHHGELQXANXWRD-LHSJRXKWSA-N 437.460 -0.062 30 20 IBED C=C(C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(=O)n3[nH]nnc3n1)C2)C(F)(F)F 1800550139 BYQFSSOHJILSJS-BZBKMWRSSA-N 427.343 -0.866 30 20 IBED C=C[C@@H](O)C(C)(C)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)CN(CCO)CCO)CC2 1819720977 JNJKHVRVKBKMDX-XJKSGUPXSA-N 440.566 -0.085 30 20 IBED C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)CCc3cn[nH]c3)C2)C1 1829764599 OYYJYPCGGSJFPP-CIRMQIMFSA-N 431.493 -0.343 30 20 IBED Cn1cccc(C(=O)N2CCO[C@]3(COCCN(C(=O)/C=N/N4CCCCC4)C3)C2)c1=O 1831887731 KTMFXVXMPALKSP-DHNIJCFSSA-N 445.520 -0.073 30 20 IBED C=CCSCC(=O)N1CCOC[C@]2(CN(C(=O)CCN3C(=O)C=CC3=O)CCO2)C1 1832018492 PZNIJZOZGLMHIW-FQEVSTJZSA-N 437.518 -0.323 30 20 IBED N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)Cn4cccc([N+](=O)[O-])c4=O)C3)C2)CC1 1835346475 CHWXLCZIHVLQQZ-FQEVSTJZSA-N 445.432 -0.483 30 20 IBED C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)CN1CCCCC1)CCO2 1835372532 SWHUDFKCPABIBF-DYRFGFBLSA-N 434.537 -0.213 30 20 IBED N#Cc1ccc(CC(=O)N2CCOC[C@@]3(C2)CN(C(=O)Cn2cnnn2)CCO3)cc1 1836142241 UTUSSYMRKUXLPK-HXUWFJFHSA-N 425.449 -0.756 30 20 IBED O=C(/C=C/C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1C[C@H](O)CN1)CCO2)c1cccs1 1839077834 XSJXBDDXLXSFKE-ADLIOSRGSA-N 449.529 -0.334 30 20 IBED O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc3cccnc3nc1O)CCO2 1839514559 RZSDILMLWSJGOJ-NRFANRHFSA-N 440.412 -0.507 30 20 IBED C=CCC(F)(F)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](O)N3CCOCC3)C2)C1 1839889096 AZZUQTYIZDAVIQ-MAUKXSAKSA-N 433.452 -0.695 30 20 IBED N#Cc1ccccc1OCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3C=CCN3)C2)C1 1840819538 QHJMBTXZLRLOEI-PGRDOPGGSA-N 426.473 -0.079 30 20 IBED N#Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 15601832 LEMLLCSWKFCLQJ-UHFFFAOYSA-N 428.430 -0.239 30 20 IBED Cn1ccc(N2CCC[C@@H](NC(=O)C(=O)N3CCN(c4cccc(C#N)n4)CC3)C2=O)n1 579159782 BFAHPNDHEYKINM-MRXNPFEDSA-N 436.476 -0.353 30 20 IBED CN(C)C(=O)Cn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2ccsc2)c1=O 604270414 YGZKUZXLWXXDPZ-UHFFFAOYSA-N 432.527 -0.579 30 20 IBED COC(=O)[C@@H](c1cccc(C#N)c1)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1 751469420 YVVJWDLAPMFQQL-DLBZAZTESA-N 441.531 -0.093 30 20 IBED C#CCNS(=O)(=O)c1ccc(C(=O)N(CC)CC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 811916741 ZXYVSGBHIPMQTG-OAHLLOKOSA-N 441.531 -0.637 30 20 IBED CCn1cc(-n2c(=C(C#N)C(=O)NC)sc(=Cc3cnn(CC(F)F)c3)c2=O)cn1 814250243 JQNOHXNRHFEHNL-UHFFFAOYSA-N 433.444 -0.174 30 20 IBED O=C(C/N=C1/NS(=O)(=O)c2ccccc21)NCCN1CCN(c2ncccn2)CC1 918106446 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C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](O)NC(=O)OC(C)(C)C 1799681874 GKOMPHFJVKNHKJ-JRBZFYFNSA-N 441.525 -0.008 30 20 IBED C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CSCC(=O)OC)C2)C1 1831388824 YJSORWSVQXCIDO-BEFAXECRSA-N 428.507 -0.613 30 20 IBED C#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H]1CCc3nc(O)nc(O)c3C1)CCO2 1833028849 VWMUSOXXYABFGW-NYHFZMIOSA-N 444.488 -0.138 30 20 IBED CC[C@@H](NC(N)=O)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2 1835675201 WZUVOKUDAYTDQJ-FOIQADDNSA-N 438.529 -0.828 30 20 IBED N#Cc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C(O)O)C3)C2)c(C(F)(F)F)n1 1836320870 VFAVKNCLAOMYJZ-KRWDZBQOSA-N 444.366 -0.647 30 20 IBED C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)CS(=O)(=O)CC)C2)C1 1839173505 UTYFDFQKUZGVKY-LJQANCHMSA-N 446.522 -0.613 30 20 IBED C=CC(=O)N[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)C(=C)CC(=O)OCC)CCO2)C1 1839174844 AAZLZHNNAFWSPS-HRAATJIYSA-N 437.493 -0.357 30 20 IBED C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C[C@H](O)CNC(=O)OC(C)(C)C)CCO2 1839210708 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CC(C)(NCCC#N)C(=O)N1CCC(N2CCC(NC(=O)CC[C@H](N)C(N)=O)CC2)CC1 1834733536 UWBSRGMOGMDDBZ-SFHVURJKSA-N 449.600 -0.567 30 20 IBED N#Cc1cc(CC(=O)N2CCO[C@@]3(COCCN(C(=O)Cn4nccn4)C3)C2)ccc1F 1839187513 HFOALSARTUQLRA-NRFANRHFSA-N 442.451 -0.012 30 20 IBED C#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)CN1CC(=O)NC1=O 1848069854 CCKAEHCRYLURPC-ILXRZTDVSA-N 447.492 -0.343 30 20 IBED N#CC1(CS(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)CC1 463410621 BTRGYUJEXDUCQY-UHFFFAOYSA-N 440.503 -0.043 30 20 IBED CNS(=O)(=O)[C@@H]1CCCN(C(=O)C(=O)Nc2nn(-c3ccc(C#N)cn3)cc2C)C1 545892380 HMQMGMLEXHNXNE-CQSZACIVSA-N 431.478 -0.074 30 20 IBED CC1CCC(NC(=O)CN2CCN(C(=O)C(=O)NC3CCN(CC#N)CC3)CC2)CC1 588124735 IRNRKIWIXYVXKM-UHFFFAOYSA-N 432.569 -0.070 30 20 IBED CCOC(=O)CNC(=O)[C@@H]1COCCN1C(=O)C1CCN(c2oc(C)nc2C#N)CC1 619873903 BUDRSNXDMFRTLR-INIZCTEOSA-N 433.465 -0.022 30 20 IBED CCOCCn1c(=C(C#N)C(=O)NC2CC2)sc(=Cc2c[nH]c(C(=O)OC)c2)c1=O 753356325 BEFKIWNQFSBZLG-UHFFFAOYSA-N 430.486 -0.157 30 20 IBED Cc1ccc(C=c2sc(=C(C#N)C(=O)NCC(C)C)n(CCS(C)(=O)=O)c2=O)nc1 761854380 IDHIWGDROZTONY-UHFFFAOYSA-N 448.570 -0.067 30 20 IBED Cc1nc(C#N)c(N2CCN(C(=O)COC(=O)[C@@](C)(O)Cn3ccccc3=O)CC2)o1 790674660 AZNGGTMRLLUUGA-FQEVSTJZSA-N 429.433 -0.341 30 20 IBED C#CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)cc1 811832022 UONZHUWEFDXNQW-OAHLLOKOSA-N 442.515 -0.210 30 20 IBED C[C@](O)(CC(=O)O)CC(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C2)C1 1779104882 GMDXPTOLVUTGMY-AVGRFNAFSA-N 441.481 -0.039 30 20 IBED N#Cc1ccc(C(=O)N2CC[C@@]3(C2)CN(C(=O)c2cc(=O)n4[nH]nnc4n2)CCO3)cc1 1780695330 AWCDMOLNOXQYNR-HXUWFJFHSA-N 434.416 -0.558 30 20 IBED O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C/N=C/c1ccco1)C2)c1cc(=O)n2[nH]cnc2n1 1795729954 MUXYDNFOXNLPGV-ISNXFKDISA-N 439.432 -0.667 30 20 IBED O=C(/C=N/N1CCCCC1)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc(=O)n2[nH]nnc2n1 1796572716 VCXVYVRYVRSUHG-XINCEBHPSA-N 427.469 -0.464 30 20 IBED N#Cc1ccc2[nH]nc(C(=O)N[C@@H]3[C@H]4COC[C@@H]3CN(C(=O)CC[C@@H](N)C(N)=O)C4)c2c1 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COc1c(Cl)ccnc1C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1 1840043268 ONIYFEDLXNQHOW-IBGZPJMESA-N 437.836 -0.098 30 20 IBED C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccc3nc(O)[nH]c3c2)CC1)n1cnc(C#N)n1 409459401 MLVWDJGPHWASAQ-LLVKDONJSA-N 430.450 -0.174 30 20 IBED COC(=O)c1cn(C2CN(C(=O)C(=O)Nc3nn(-c4ccc(C#N)cn4)cc3C)C2)nn1 442463335 DVUMGUYTCDMLPV-UHFFFAOYSA-N 435.404 -0.153 30 20 IBED C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N2CCC[C@H](O)[C@@H]2C(=O)OC)cc1 445189543 ICXNHAHBEHBPEM-JKSUJKDBSA-N 439.490 -0.044 30 20 IBED CS(=O)(=O)NC[C@H]1CCC[C@@H]1NC(=O)C(=O)Nc1ncn(Cc2ccc(C#N)cc2)n1 506738934 PTEVOYNQRMVIEJ-CVEARBPZSA-N 445.505 -0.029 30 20 IBED COc1cc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(CC(N)=O)c2=O)ccc1C 559931713 ASDFRXMCPOORCQ-UHFFFAOYSA-N 442.497 -0.926 30 20 IBED C=CCNC(=O)CN1CCN(C(=O)C(=O)NCC2CCN(c3ccncc3)CC2)CC1 567537539 MWSDWZCNPRWZMC-UHFFFAOYSA-N 428.537 -0.139 30 20 IBED CNS(=O)(=O)C[C@H]1CCCN1C(=O)C(=O)NC1CCN(c2ccc(C#N)cn2)CC1 587659270 JQPJKERXHIWJEO-MRXNPFEDSA-N 434.522 -0.422 30 20 IBED CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)NCCCS(N)(=O)=O)c1 737254058 IEZSIZGNURDSCC-XSFVSMFZSA-N 445.523 -0.767 30 20 IBED Cn1cc(C=c2sc(=C(C#N)C(=O)N3CCSCC3)n(C[C@H]3CCOC3)c2=O)cn1 749862977 UNUYERZSYFKKFR-CQSZACIVSA-N 445.570 -0.242 30 20 IBED C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)CCCOC)CC2)cc1 770334386 OHGDUGWOTIIUMA-UHFFFAOYSA-N 443.547 -0.278 30 20 IBED COC(=O)COc1ccc(C=c2sc(=C(C#N)C#N)n(CCS(C)(=O)=O)c2=O)cc1 782250315 SIWTXKKUKOVMPD-UHFFFAOYSA-N 447.494 -0.467 30 20 IBED C#CC[C@H](CO)NC(=O)Cn1c(=O)c2c(ncn2CCOC)n(Cc2ccccc2)c1=O 816673590 CDDYRBCTFBLAAM-QGZVFWFLSA-N 439.472 -0.445 30 20 IBED C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)CS(=O)(=O)N3CCCC3)CCO2)C1 1778970648 HAZRXBOLSDTRRZ-OXQOHEQNSA-N 443.566 -0.185 30 20 IBED C#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCO[C@]2(CCN(C(=O)COCCO)C2)C1 1781323328 XWUSFRVFGRGMEY-IERDGZPVSA-N 439.509 -0.258 30 20 IBED CN(CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3ccc(CC#N)cc3)[C@H]2C1)C(=O)C(=O)O 1790145188 NUIYFNAQAUBFJX-BZSNNMDCSA-N 442.472 -0.111 30 20 IBED C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C[C@@](C)(O)CC(=O)O)[C@H]2C1 1791279709 ZIAQEFWELUWUEZ-GTIPPSFMSA-N 437.493 -0.560 30 20 IBED CCNC(=O)N[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1(O)CCCCC1)C2 1797697370 HBVGLJACBYCOLL-VXIBKDFQSA-N 434.537 -0.018 30 20 IBED C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1cn2c(nc1=O)SCC2 1799071998 FRTMXDHHCURBEU-NYCLONFESA-N 446.529 -0.481 30 20 IBED C=CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cn1cccc([N+](=O)[O-])c1=O 1800281285 CZJTYWZFXIWMRS-ZXFNITATSA-N 434.449 -0.063 30 20 IBED C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnn4ccncc34)C2)C1 1831392721 NFRUGJAGVPJYLG-KKSFZXQISA-N 427.461 -0.162 30 20 IBED C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnncc3C(=O)O)C2)C1 1831425337 CIUKDZGLNQKEBL-JLTOFOAXSA-N 434.449 -0.164 30 20 IBED C#CCO[C@H](C)C(=O)NC1CCN(C2CCN(C(=O)[C@@H](O)N3CCOCC3)CC2)CC1 1833468166 MQZDLMWFGYYUFA-VGOFRKELSA-N 436.553 -0.753 30 20 IBED C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CNC(=O)c3ccco3)CCO2)C1 1836124779 QBFOKXABNLNRNZ-IIBYNOLFSA-N 433.461 -0.496 30 20 IBED O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(-c3ccncc3)[nH]n1)CCO2 1838011743 ALYICKBFYUSVHB-OAQYLSRUSA-N 439.428 -0.370 30 20 IBED CC(=O)N/C(C)=C/C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1 1839647586 NVKYMRZNPBWURJ-KTYQTBPGSA-N 435.525 -0.046 30 20 IBED C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(CN(C(=O)/C=C(\C)NC(C)=O)CCO2)C1 1839647875 FEDONIQNEJJHRC-HZBHDWBUSA-N 437.493 -0.008 30 20 IBED C#CCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](Cc1cnc[nH]1)NC(C)=O)CCO2 1840371906 IHXMWSNHVXRHAJ-DENIHFKCSA-N 445.520 -0.283 30 20 IBED C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)n1cnnn1)CCO2 1840479408 WARQEADTSKLVGT-DNVCBOLYSA-N 436.469 -0.800 30 20 IBED CN1CCN(S(=O)(=O)N2CCN([C@@H]3CCN(c4sccc4C#N)C3=O)CC2)CC1 434685460 NYORDIHUGALEHM-MRXNPFEDSA-N 438.579 -0.165 30 20 IBED COC(=O)[C@@H](c1cccc(C#N)c1)N1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1 435058977 GMRWMESUXXHKNQ-PKOBYXMFSA-N 434.518 -0.307 30 20 IBED C=CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(c2ccc(C(N)=O)cn2)CC1 508887817 KPUVUENTWACTTF-CYBMUJFWSA-N 434.526 -0.105 30 20 IBED Cc1ccc(C(=O)N2CCC[C@@H](CNS(N)(=O)=O)C2)cc1S(=O)(=O)NCC#N 523529319 NFKWQZXKECTQCC-ZDUSSCGKSA-N 429.524 -0.558 30 20 IBED CCn1cc(-n2c(=C(C#N)C(=O)N[C@H](C)COC)sc(=Cc3ccnn3C)c2=O)cn1 523860076 VTSNQAUEJBVMCF-CYBMUJFWSA-N 441.517 -0.497 30 20 IBED C#CCNC(=O)CN1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)NC3CC3)c2)CC1 728534967 UBGJXMIHFBYPLF-UHFFFAOYSA-N 434.518 -0.357 30 20 IBED C#CCNS(=O)(=O)c1ccc(C(=O)OCCNS(=O)(=O)c2cnn(C)c2)cc1 744633332 KTOWIGLSIWSCHF-UHFFFAOYSA-N 426.476 -0.533 30 20 IBED C#CCn1c(=C(C#N)C(=O)NCc2ccco2)sc(=Cc2cnn(CCOC)c2)c1=O 758040918 NIQBWBXWCUWWCP-UHFFFAOYSA-N 437.481 -0.202 30 20 IBED C=CCNC(=O)NC(=O)[C@H](C)OC(=O)[C@H](CO)NS(=O)(=O)c1ccc(Cl)cc1 758089545 LPPDIWMYPWMAHY-GWCFXTLKSA-N 433.870 -0.077 30 20 IBED Cn1ccc(C=c2sc(=C(C#N)C(=O)N3CCS(=O)(=O)CC3)n(C3CC3)c2=O)c1 763456470 ZAPMRXVRLMQKOC-UHFFFAOYSA-N 432.527 -0.657 30 20 IBED C[C@@H](CNC(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2C)c1)S(N)(=O)=O 785300145 RQGZQGHPFAHBPQ-CJJSWDBDSA-N 445.523 -0.769 30 20 IBED C[C@H](OC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)C(=O)NCCN1CCOCC1 805969203 LSWJAXBLXNIJAJ-HNNXBMFYSA-N 438.506 -0.128 30 20 IBED N#Cc1c2c(n(C[C@@H]3CCCO3)c1NC(=O)CN1CCN(CC(N)=O)C(=O)C1)CCCC2 1473540237 YCLPIMBKKAEFKK-HNNXBMFYSA-N 442.520 -0.014 30 20 IBED C[C@H](C#N)CN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)C1CC1 1541116463 PMHBYXHDBPZQJI-HIFRSBDPSA-N 439.542 -0.267 30 20 IBED O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3ccc4nc(CO)[nH]c4c3)[C@H]2C1 1787874436 UATFIVIGYLAGKD-ZQIUZPCESA-N 426.429 -0.264 30 20 IBED CC[C@H](NC(N)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)COc1ccccc1C#N 1801992333 FYFCFLHJILASJP-RCJHGTSTSA-N 429.477 -0.026 30 20 IBED CC(C)(NCCC#N)C(=O)N1CCOC[C@]2(CN(C(=O)CN3CCOCC3)CCO2)C1 1835394150 UUCPQFHIYALZHZ-NRFANRHFSA-N 437.541 -0.943 30 20 IBED NC(=O)c1ncccc1C(=O)N1CCC(OC2CCN(C(=O)C#CC(=O)O)CC2)CC1 1837249943 CYJNCRSWEVXRMQ-UHFFFAOYSA-N 428.445 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O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)C3(c4ccc(O)cc4)CC3)C2)C1 1840039929 KIQLFBUCXBXAME-NRFANRHFSA-N 428.441 -0.032 30 20 IBED CNC(=O)Cn1cnc(NC(=O)C(=O)N2CCN(c3ccc(C#N)cc3Cl)CC2)n1 447430123 DLZFPJVGFOQCIP-UHFFFAOYSA-N 430.856 -0.164 30 20 IBED Cc1nn(C)c(N2CCN(S(=O)(=O)c3ccc(C(=O)NCC(=O)O)cc3)CC2)c1C#N 472351643 WUZUTIJEVUGTFI-UHFFFAOYSA-N 446.489 -0.075 30 20 IBED C=CCOC[C@H](NS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)OC 481612024 RKFIJFKPGUGAAL-INIZCTEOSA-N 448.519 -0.270 30 20 IBED Cc1nnc(CN(C)CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)n1C 509111296 PHEGMHBYKHXJDA-UHFFFAOYSA-N 431.522 -0.040 30 20 IBED Cc1ccsc1C=c1sc(=C(C#N)C(=O)N2CCSCC2)n(CC(N)=O)c1=O 522116486 XIZOJJXCRGEFAT-UHFFFAOYSA-N 434.568 -0.157 30 20 IBED CN(C)CCN(C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1)[C@H]1CCS(=O)(=O)C1 532335333 BDYNVASOKLWRBN-INIZCTEOSA-N 442.563 -0.244 30 20 IBED CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2ccc(OCC(=O)OC)cc2)c1=O 543867115 VOUUYLLJWGTTIB-UHFFFAOYSA-N 445.497 -0.253 30 20 IBED CCN(Cc1nnc(C)o1)[C@H]1CN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C[C@H]1O 575844019 IQALXGKJOJAHQS-DLBZAZTESA-N 448.505 -0.378 30 20 IBED CC(=O)NC[C@H]1CN(C(=O)C(=O)N[C@@H]2CCCN(c3ccc(C#N)cc3)C2=O)CCO1 579337840 CPDSRKJEZCGDDD-ZWKOTPCHSA-N 427.461 -0.467 30 20 IBED C#CCNC(=O)CN1CCN(C(=O)c2cc(S(N)(=O)=O)c(Br)s2)CC1 729534143 ZSHYTQKQRBVZMV-UHFFFAOYSA-N 449.352 -0.335 30 20 IBED C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(CC(=O)Nc3nncs3)CC2)c1 733877508 VRNIFEZWRXCXKE-UHFFFAOYSA-N 448.530 -0.154 30 20 IBED C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H](COC)NC(C)=O)C2)C1 1779319426 QIBPTYKAPJBDHP-OXQOHEQNSA-N 425.482 -0.523 30 20 IBED O=C(C#CC1(O)CCCCC1)N1CCO[C@]2(CCN(C(=O)Cn3ccncc3=O)C2)C1 1782661635 BCVOPZCMAQVUOO-QFIPXVFZSA-N 428.489 -0.228 30 20 IBED N#Cc1ccccc1OCC(=O)N1CC[C@]2(C1)CN(C(=O)CN(CCO)CCO)CCO2 1785383042 ISHWEEOXJJTMMO-QFIPXVFZSA-N 446.504 -0.946 30 20 IBED C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cn3cccc([N+](=O)[O-])c3=O)[C@H]2C1 1790652398 LSSSYZQLNJTUEP-CVYDXHPNSA-N 446.460 -0.226 30 20 IBED C=CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CNC(N)=O)C2 1793600139 VQTUAFJBRXZHAY-FQLMCAECSA-N 439.513 -0.286 30 20 IBED CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cnncc1C(=O)O 1798095626 RDLCENOTPUWMJG-YWVIFJGQSA-N 430.465 -0.340 30 20 IBED Cc1onc(-c2ccncn2)c1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O 1800777896 MRQCMCKORCVELB-IVWMJMPLSA-N 425.401 -0.269 30 20 IBED CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H]1CCc2nc(NC(=O)C#CC(=O)O)sc2C1 1825674994 RQMVBNHBIFVDDX-SMDDNHRTSA-N 444.473 -0.386 30 20 IBED C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@](C)(O)C(F)(F)F)C2)C1 1829762358 HPDCLFXLMCLIIJ-IFOCYFHOSA-N 449.426 -0.386 30 20 IBED C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc4n(n3)CCNC4=O)C2)C1 1831421613 LTNWPYVAKKQGGT-YCRPNKLZSA-N 447.492 -0.712 30 20 IBED C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)Cc1ncccn1)CCO2 1833159655 MFEPHAZTCDQUBU-OLEQZPESSA-N 429.477 -0.666 30 20 IBED COc1nn(C)cc1C(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1 1833864245 DMJYMOLMQQZUDM-XZEIMLRBSA-N 448.524 -0.030 30 20 IBED N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)CN4C(=O)CSC4=S)C3)C2)CC1 1835349295 BREGKTILNUUCOT-SFHVURJKSA-N 438.531 -0.393 30 20 IBED CC(C)Cc1cc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)n(C)n1 1836337510 FKPMHKVGXOFKLK-OAQYLSRUSA-N 432.477 -0.223 30 20 IBED C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)NC(=O)NCC)C2)C1 1837399562 WBRNZGMWDPBRMQ-QYWGDWMGSA-N 440.541 -0.277 30 20 IBED C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)/C=N/N1CCCCC1)CCO2 1837439587 VSNWETDSPBVILA-YPFOKRNJSA-N 447.536 -0.227 30 20 IBED O=C(/C=N/O[C@@H]1CCCCO1)N1CCO[C@@]2(COCCN(C(=O)Cn3nccn3)C2)C1 1837529872 FVSQLZDDMJYAGP-YMQCEMJTSA-N 436.469 -0.737 30 20 IBED Cn1cc(CC(=O)N2CCOC[C@@]3(CN(C(=O)/C=N/O[C@@H]4CCCCO4)CCO3)C2)cn1 1837533015 JADQVSVVKXRZLY-IOKPPIHOSA-N 449.508 -0.052 30 20 IBED C=CCOC[C@H](NC(=O)[C@@H]1CC(=O)N(c2cccc(S(N)(=O)=O)c2)C1)C(=O)OC 435949848 NWSNVLCMPRJQDV-DOMZBBRYSA-N 425.463 -0.453 30 20 IBED N#CCCN(CCN1CCOCC1)C(=O)[C@H]1CC(=O)N(c2cccc(S(N)(=O)=O)c2)C1 510393091 CXGJIINJMYLKHI-INIZCTEOSA-N 449.533 -0.239 30 20 IBED CCn1nccc1C=c1sc(=C(C#N)C(=O)NCCN2CCOCC2)n(C2CC2)c1=O 512790477 NGQRVVSXZHQHSM-UHFFFAOYSA-N 442.545 -0.587 30 20 IBED CCOCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(S(C)(=O)=O)cc2)c(=O)n1C 515923102 QVCFRQLZXJMNMS-UHFFFAOYSA-N 449.554 -0.104 30 20 IBED C[C@H](NC(=O)C(=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1)c1ccc(C#N)cc1 583767170 RNMKXLXCJVWXFF-HNNXBMFYSA-N 427.461 -0.735 30 20 IBED N#Cc1cncc(S(=O)(=O)N(CCCN2CCOCC2)[C@H]2CCS(=O)(=O)C2)c1 589273063 KSIPTGFBMVJONU-INIZCTEOSA-N 428.536 -0.147 30 20 IBED C#CCNC(=O)CN1CCN(C(=O)[C@H]2CS[C@@H](Cc3ccccc3F)C(=O)N2)CC1 728534250 YZSIJLJUILYQGC-MSOLQXFVSA-N 432.521 -0.138 30 20 IBED C#CCNC(=O)CN1CCN(C(=O)[C@@H]2CC(=O)N(c3cc(OC)cc(OC)c3)C2)CC1 752413367 LZLYEDJBMSEYDE-MRXNPFEDSA-N 428.489 -0.050 30 20 IBED N#CCOc1cc(F)ccc1NC(=O)C(=O)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1 761048760 PRQQNDRDUDPPJT-UHFFFAOYSA-N 445.407 -0.514 30 20 IBED CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1cccc(S(=O)(=O)N(C)C)c1 771892272 OWQLTJWFFHAIBF-UHFFFAOYSA-N 443.507 -0.963 30 20 IBED N#Cc1ccc(NCCNC(=O)C(=O)NCCCN2C(=O)NC3(CCCC3)C2=O)nc1 775104756 INLZOSVBBLCVKT-UHFFFAOYSA-N 427.465 -0.148 30 20 IBED CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)NCCn2cnc(C#N)n2)c1 807367206 NOPVBXYYZXLAGH-LFVJCYFKSA-N 444.477 -0.283 30 20 IBED C#CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N(CC)[C@H]2CCS(=O)(=O)C2)cc1 811832021 UONZHUWEFDXNQW-HNNXBMFYSA-N 442.515 -0.210 30 20 IBED CC(=O)N1CCN(CC(=O)N2CC[C@]3(C2)CN(C(=O)[C@@H](S)C(C)C)CCO3)CC1 1778352296 PIJCYZMDGPRDDL-ICSRJNTNSA-N 426.583 -0.065 30 20 IBED N#Cc1cccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)c2cc(=O)n3[nH]nnc3n2)c1 1796109714 HLYCAKHYAHQNHC-XOIINTDNSA-N 434.416 -0.799 30 20 IBED C#CC(=O)N1CCC([C@H]2CCCCN2C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1 1825104855 BSTDXAVMHKHXOQ-MRXNPFEDSA-N 440.504 -0.313 30 20 IBED C=C1CC(C(=O)N2CCO[C@]3(COCCN(C(=O)Cn4cc(C)c(O)nc4=O)C3)C2)C1 1829675308 XKUOMOJQWKYEJD-NRFANRHFSA-N 432.477 -0.320 30 20 IBED N#Cc1c[nH]c(C(=O)N2CCC(N3CCC(NC(=O)[C@@H](N)CCC(N)=O)CC3)CC2)c1 1834674636 ODVISSFPNJKEIG-KRWDZBQOSA-N 429.525 -0.336 30 20 IBED C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3ccccc3=O)CCO2)C1 1835997088 CWETYMGPTKJEFH-VGSWGCGISA-N 433.505 -0.122 30 20 IBED CS(=O)(=O)[C@H]1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 502929824 FFEUBOJXKLCQOE-INIZCTEOSA-N 440.547 -0.490 30 20 IBED C=CCNS(=O)(=O)c1cccc(C(=O)N[C@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)c1 507997145 DLDAIACSUGGJIA-DLBZAZTESA-N 443.547 -0.622 30 20 IBED CN(C)C(=O)CCN1CCC(NC(=O)C(=O)N2CCN(c3ccc(C#N)cn3)CC2)CC1 514322943 MMASALXCKWYWJE-UHFFFAOYSA-N 441.536 -0.339 30 20 IBED Cn1nccc1C=c1sc(=C(C#N)C(=O)c2cccc([N+](=O)[O-])c2)n(CC(N)=O)c1=O 539367838 XUYSMASYOVYBCT-UHFFFAOYSA-N 438.425 -0.577 30 20 IBED COCCCNC(=O)C(C#N)=c1sc(=Cc2ccccc2C)c(=O)n1CC(=O)N(C)C 604269088 MFKULRUYCLWNAD-UHFFFAOYSA-N 442.541 -0.038 30 20 IBED C=C(C)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)N(CC)C(=O)[C@H]2C1 670211159 RJAAEQCGFZHJLZ-CHWSQXEVSA-N 425.515 -0.063 30 20 IBED C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)CC1 670665367 RFSFBHBSOVDDLP-INIZCTEOSA-N 425.493 -0.109 30 20 IBED COCCCNC(=O)[C@@H](C)N1CCN(C(=O)NCCN/C(O)=C2\N=CC=CC2=O)CC1 734277065 NEEINODUNAAMHS-QFPXGYFVSA-N 436.513 -0.619 30 20 IBED CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)N2CCS(=O)(=O)CC2)c1 740493245 CSGLDJDOHZQVTO-CYVLTUHYSA-N 442.519 -0.305 30 20 IBED C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1 919818716 OFLPKIPMOMCXLZ-YOEHRIQHSA-N 441.531 -0.013 30 20 IBED CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCN(CCC#N)CC1 1642916064 RHVPWQHRDZYOIO-KRWDZBQOSA-N 442.563 -0.174 30 20 IBED N#Cc1c[nH]c(C(=O)NC[C@@]23CCCO[C@@H]2CCN(C(=O)CN2C(=O)CNC2=O)C3)c1 1780174314 CYEUTUWLXNVNQX-FOIQADDNSA-N 428.449 -0.434 30 20 IBED C=CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](C)NS(=O)(=O)CC)[C@H]2C1 1784438437 HOEAUVMZBXOPBP-NRKLIOEPSA-N 431.555 -0.115 30 20 IBED C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCN3CCOCC3)[C@H]2C1 1786745678 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