smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C=CCn1c(=O)n(CC=C)c(=O)n(CCS(=O)(=O)c2cccc(C#N)c2)c1=O 513791982 YCPJBODTNYUDHI-UHFFFAOYSA-N 402.432 -0.111 30 10 HBEE C=CCOCCNC(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCN(C)CC2)c1 679530784 OJVFGPZAUWBMNT-UHFFFAOYSA-N 410.496 -0.120 30 10 HBEE C#CCN(C(=O)Cn1c(=O)n(CC)c(=O)c2ccccc21)[C@@H]1CCS(=O)(=O)C1 729332762 XCBBRWAQCVOCMD-CQSZACIVSA-N 403.460 -0.168 30 10 HBEE C#CCN(CC(=O)N1CCN(CC(=O)NC(C)(C)C)CC1)[C@@H]1CCS(=O)(=O)C1 731213429 BISBZOZBUJAHHT-MRXNPFEDSA-N 412.556 -0.832 30 10 HBEE COc1ccc(CNC(=O)C(=O)NCCCN2CCC[C@@H](C(N)=O)C2)cc1C#N 804068256 NFZPPQNHMUOBSH-OAHLLOKOSA-N 401.467 -0.113 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2nn(-c3ccc(F)cc3)cc2O)CC1 1175515022 OCGGJQBHDWTTDH-UHFFFAOYSA-N 407.427 -0.058 30 10 HBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCS(C)(=O)=O)CC1 1300722463 KBRDSCMEHVNARS-CQSZACIVSA-N 422.511 -0.760 30 10 HBEE C#CCN1CCN(c2nnc(-c3cnccn3)n2C[C@@H]2CC(=O)N(CCOC)C2)CC1 1359034553 VIRNIONLGVKFRM-QGZVFWFLSA-N 424.509 -0.015 30 10 HBEE N#CCCCS(=O)(=O)c1ccc(C(=O)N2CCN3[C@H](CNS3(=O)=O)C2)cc1 1472033214 XFJWOMBQANNODU-CQSZACIVSA-N 412.493 -0.262 30 10 HBEE C=CCCOCCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(S(C)(=O)=O)CC1 1507962270 PBDWKIUPRXNHRI-CQSZACIVSA-N 412.516 -0.097 30 10 HBEE N#CCC(=O)N1CCN(C(=O)[C@H](CO)NS(=O)(=O)c2ccc(Cl)cc2)CC1 1545534941 WVJQHQNNTGGYSE-AWEZNQCLSA-N 414.871 -0.436 30 10 HBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)NC[C@H]2C1 1595405098 BZANRLMEIRUELY-QWHCGFSZSA-N 411.488 -0.989 30 10 HBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCC(CNC(C)=O)CC1 1690670116 ZEJDSHLABBYCSE-OAHLLOKOSA-N 403.487 -0.116 30 10 HBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC[C@H](OC)C1 1722691536 QYKNJNVHIFWAMR-OLZOCXBDSA-N 400.505 -0.194 30 10 HBEE C#CCN(c1nnc(-c2cnn(C)c2)n1C[C@@]1(O)CCOC1)[C@@H]1CCS(=O)(=O)C1 1748811856 MPDWGFGQYBMQNV-QAPCUYQASA-N 420.495 -0.543 30 10 HBEE C#CCN(c1nnc([C@H]2CCS(=O)(=O)C2)n1CCOC)[C@H]1CCS(=O)(=O)C1 1760185604 ABDBOGKCAHSOTO-KBPBESRZSA-N 416.525 -0.547 30 10 HBEE C#CCN(C(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)[C@@H]1CCS(=O)(=O)C1 2206115510 UDPRRVNIXMAMMK-OLZOCXBDSA-N 401.485 -0.206 30 10 HBEE C[C@H](CNS(=O)(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1)S(N)(=O)=O 2282830647 XSHHNJFIXITQAD-SNVBAGLBSA-N 405.307 -0.664 30 10 HBEE O=S(=O)(O)O/N=C(\CCc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 13546741 CKIJIGYDFNXSET-MFIRQCQASA-N 423.465 -0.715 30 10 HBEE in-vitro C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCN2C(=O)OC[C@@]2(C)C1 1508093818 CXVMXMHTWFRUFD-LJQANCHMSA-N 417.470 -0.266 30 10 HBEE CN1C(=O)[C@H](O)[C@H](C(=O)N2CCN(c3ccc(C#N)cn3)CC2)[C@H]1c1cnn(C)c1 1542235251 RGXQYFGRPVLAGK-KZNAEPCWSA-N 409.450 -0.474 30 10 HBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1 1561869689 ZNIYUCYXVDRYOO-UHFFFAOYSA-N 400.482 -0.581 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@]2(Cc3ccccc3)CCN(C)C2=O)CC1 1588198952 CGKJZAQJCMHOSC-FQEVSTJZSA-N 418.519 -0.311 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H]2COC3(CCCCC3)O2)CC1 1670995163 ABBLNOJVSAFKGW-OAHLLOKOSA-N 400.501 -0.143 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCN(C(=O)C3CCCC3)C2)CC1 1685594047 KRRNVDBYOSJLSF-MRXNPFEDSA-N 411.528 -0.428 30 10 HBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cnnn1C 1760115603 AJYFSOPOALMUSS-GXTWGEPZSA-N 408.488 -0.754 30 10 HBEE C=CCS(=O)(=O)CCn1c([C@H]2CCOC2)nnc1N1CCN(C(=O)NC)CC1 1760555307 BWFPVXJJFLDYFO-AWEZNQCLSA-N 412.516 -0.156 30 10 HBEE COCC(=O)N1CCN([C@H]2CCN(S(=O)(=O)c3ccccc3C#N)C2)CC1=O 1854322019 TVMPCAXAIJKLDK-HNNXBMFYSA-N 406.464 -0.362 30 10 HBEE Cc1c(S(=O)(=O)N2CCN(c3ncccc3C#N)CC2)c(=O)n(C)c(=O)n1C 1892001371 MJDGVLLOKNHLKC-UHFFFAOYSA-N 404.452 -0.830 30 10 HBEE CC1(C)OB(c2ccsc2S(=O)(=O)N2NC(=O)C[C@H]2C(=O)O)OC1(C)C 2284396462 VMWWOQFJGGLSLW-VIFPVBQESA-N 402.259 -0.074 30 10 HBEE C[C@H](O)[C@@H](NS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1)C(=O)O 2284399807 OQGIRYLLRDSVQM-WCBMZHEXSA-N 406.291 -0.304 30 10 HBEE CSC[C@@H](NS(=O)(=O)c1nn(C)cc1B1OC(C)(C)C(C)(C)O1)C(=O)O 2284409572 KZJAHSXPVLIGBN-SNVBAGLBSA-N 405.307 -0.186 30 10 HBEE CNC(=O)[C@@H](NCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)C(C)C 489149109 KYHRSIGVXHFYJF-SFHVURJKSA-N 421.523 -0.249 30 10 HBEE N#CCc1ccc(OC[C@@H](O)CN2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1 603494575 CDMWPZXOARNMKL-SFHVURJKSA-N 424.523 -0.313 30 10 HBEE CCN(CCC#N)C(=O)CN1CCN(CCNC(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@@H]32)CC1 1316965589 KBNWVSWPQGJSOR-GJNTUIEKSA-N 403.527 -0.094 30 10 HBEE C=CCN(C)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CS(=O)(=O)CC(=O)N2)cc1 1350629077 SOKFRKLMNGLCKU-ZDUSSCGKSA-N 401.466 -0.655 30 10 HBEE C=CCNC(=O)Cn1c(COCC)nnc1N1CCC([C@H]2NC(=O)N(C)C2=O)CC1 1540875492 NRDVTALMMXBDLH-MRXNPFEDSA-N 419.486 -0.117 30 10 HBEE COCCN(CCOC)C1CN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)C1 1640611497 DIFJWGQQJOFAEK-UHFFFAOYSA-N 410.496 -0.469 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)C(C)(C)NC(=O)COC(C)(C)C)CC1 1650845954 CFMUMUSJMPDKOP-UHFFFAOYSA-N 402.517 -0.692 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC2CCN(C[C@H]3CCOC3)CC2)CC1 1669278498 JRDYGNCTJQEMSQ-MRXNPFEDSA-N 413.544 -0.718 30 10 HBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCCOC3)n2Cc2nnn(C)n2)CC1 1690146031 DFAXQFUFNPFPFA-HNNXBMFYSA-N 413.486 -0.290 30 10 HBEE C=CCNC(=O)Cn1c([C@H]2CCOC2)nnc1N1CC[C@H](S(=O)(=O)NCC)C1 1705902990 NYZKAYICNBGGPN-KBPBESRZSA-N 412.516 -0.398 30 10 HBEE C#CCN(CC)c1nnc([C@H](C)NS(C)(=O)=O)n1CCS(=O)(=O)N(C)C 1740662108 OSNUKVWTVPRPOV-LBPRGKRZSA-N 406.534 -0.761 30 10 HBEE CCc1nnc(N2CCN(c3cc(C#N)ccn3)CC2)n1CCS(=O)(=O)NC 1763098501 HIZUEGJOALRMJL-UHFFFAOYSA-N 404.500 -0.017 30 10 HBEE CC1(C)OB(c2csc(S(=O)(=O)N3CC[C@](O)(C(N)=O)C3)c2)OC1(C)C 2282858302 UZSRFXBDSGRKJZ-OAHLLOKOSA-N 402.303 -0.342 30 10 HBEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N=[S@]1(=O)CC[C@H](N)C1 2282858524 YJHKELVCSFGGPJ-FORDYWAESA-N 404.323 -0.393 30 10 HBEE CC1(C)OB(c2cscc2S(=O)(=O)N2NC(=O)C[C@H]2C(=O)O)OC1(C)C 2284395683 OHFXRMMQMAUAES-VIFPVBQESA-N 402.259 -0.074 30 10 HBEE CN(CCN1CCCS1(=O)=O)C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1 610618859 GMZPLGWBFJFKAY-UHFFFAOYSA-N 414.509 -0.014 30 10 HBEE C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)OCC)c1 785431096 DRMWNOPBDXMTQK-OLZOCXBDSA-N 409.464 -0.216 30 10 HBEE Cc1oc(C(=O)N2C[C@H]3CS(=O)(=O)C[C@]3(C#N)C2)cc1S(=O)(=O)N(C)C 1134056018 JYNZOEGCQHWWOG-NHYWBVRUSA-N 401.466 -0.151 30 10 HBEE C#C[C@@H]1COCCN1CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 1195028501 IUXSVDVTYJKAHU-QGZVFWFLSA-N 407.492 -0.342 30 10 HBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)CC[C@H]2CC2(Cl)Cl)CC1 1213521692 AASBKQWGOZMSMN-NSHDSACASA-N 404.341 -0.015 30 10 HBEE C#C[C@H](CO)NC(=O)[C@H](CCC(N)=O)NS(=O)(=O)c1cccc(C(F)(F)F)c1 1298584329 JRDFCLHQRCVUKZ-YPMHNXCESA-N 421.397 -0.272 30 10 HBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCS(=O)(=O)N(C)C 1300309854 VQIRPZBGFKWNST-QWHCGFSZSA-N 403.530 -0.471 30 10 HBEE C#CCN(C)c1nnc([C@@H]2CCC(=O)N2)n1CCS(=O)(=O)N1CCSCC1 1300457707 HOLOZKONNWFHKD-ZDUSSCGKSA-N 412.541 -0.323 30 10 HBEE C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(CC(F)(F)CO)CC1 1469595594 LDWKCXGRVPMETB-CYBMUJFWSA-N 416.450 -0.003 30 10 HBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@](C)(O)C2CC2)CC1 1588742424 RNMMQCNKMHHQST-KBXCAEBGSA-N 410.544 -0.196 30 10 HBEE N#C[C@]12CN(C(=O)CCNS(=O)(=O)c3ccccc3F)C[C@H]1CS(=O)(=O)C2 1598566916 BOOJDDPCOFKMNS-BLLLJJGKSA-N 415.468 -0.109 30 10 HBEE C#CC1(O)CN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 1620646052 PDEYQPAOFPYPEA-UHFFFAOYSA-N 408.436 -0.892 30 10 HBEE C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1 1626191221 DFDKCMDMGAPSHF-ILXRZTDVSA-N 406.526 -0.371 30 10 HBEE Cc1nc(C#N)c(N2CCN(C(=O)CN3CCN(S(C)(=O)=O)[C@H](C)C3)CC2)o1 1643822282 DLHHIOGYYNGSAW-CYBMUJFWSA-N 410.500 -0.531 30 10 HBEE C#C[C@@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCNC(C)=O 1705494951 IPCJRFRCBJWNAG-HIFRSBDPSA-N 412.516 -0.405 30 10 HBEE CN(C)S(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CC[C@](F)(C#N)C1 1766940004 DZVYDFAYDVINQC-INIZCTEOSA-N 413.479 -0.153 30 10 HBEE CS[C@@H]1CNC[C@H]1NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)nn1C 2282333308 MTPDGSCQTUERJJ-GHMZBOCLSA-N 402.351 -0.299 30 10 HBEE CC1(C)OB(c2cnc(NC[C@H]3CCCCN3C(=O)[C@@H](O)CO)nc2)OC1(C)C 204883570 KAZQFKSCGZJGRN-CABCVRRESA-N 406.292 -0.078 30 10 HBEE C=CCNC(=O)CN1CCN(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)CC1 486053052 KYJFPNVKNUHBBV-UHFFFAOYSA-N 401.510 -0.301 30 10 HBEE C#CCN(CC)c1nnc([C@H]2CCC(=O)N2)n1CCNS(=O)(=O)Cc1ccon1 1286443444 GYEFPQPXKMHHJJ-CQSZACIVSA-N 421.483 -0.204 30 10 HBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC(=O)NCCC)CC1 1286471709 MXDFZHURUXZLTB-CQSZACIVSA-N 411.532 -0.830 30 10 HBEE CC(C)N(C)C(=O)C1CCN(C(=O)CN2C[C@H]3CS(=O)(=O)C[C@]3(C#N)C2)CC1 1660309277 BUWXLXBAGBSTTF-LPHOPBHVSA-N 410.540 -0.038 30 10 HBEE C#CCN1CCN(c2nnc(-c3cnn(C)c3)n2CCC[C@@H]2NC(=O)NC2=O)CC1 1705637746 KDXWYYOSOVKGIW-HNNXBMFYSA-N 411.470 -0.578 30 10 HBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N(C)[C@H]1CCS(=O)(=O)C1 1740950870 KWKCSZSZFJPSAJ-ZDUSSCGKSA-N 410.500 -0.560 30 10 HBEE CC(C)(O)Cn1c(-c2cccc(C#N)c2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1750533837 MKDNXIHFMORRKR-OAHLLOKOSA-N 409.450 -0.265 30 10 HBEE C#CCN1CCN(c2nnc(C(=O)NC(C)C)n2CCS(=O)(=O)CC2CC2)CC1 1760252569 RTIBAOMCZCUBNC-UHFFFAOYSA-N 422.555 -0.004 30 10 HBEE C[C@@H]1CN(S(=O)(=O)c2c(B3OC(C)(C)C(C)(C)O3)nnn2C)CC[S@]1=O 2282288401 NOVQJUYDVROAFQ-REFGNXHDSA-N 404.323 -0.744 30 10 HBEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N[C@H]1CNCCSC1 2282856999 BCMKEIYWQWGHKD-JTQLQIEISA-N 403.339 -0.902 30 10 HBEE C#CCn1c(=C(C#N)C(=O)NCC=C)sc(=Cc2cnn(-c3ccccc3)n2)c1=O 758076761 QOGAFFLCFUPEPN-UHFFFAOYSA-N 416.466 -0.071 30 10 HBEE C#CCn1ccc(CN(CCOC)C(=O)CNS(=O)(=O)c2cn(C)c(C)n2)n1 790109365 YKNBZIISBYASEF-UHFFFAOYSA-N 408.484 -0.488 30 10 HBEE C#CCNS(=O)(=O)c1ccc(C(=O)NCCc2nnc3c(=O)[nH]ccn23)cc1 1155104670 SJZVTZZXEXFYBZ-UHFFFAOYSA-N 400.420 -0.698 30 10 HBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC[S@@](=O)CC 1300465419 MHSHRLKGQANSQC-CANCMXDXSA-N 403.530 -0.551 30 10 HBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N(C)[C@@H](C)[C@H](C)S(C)(=O)=O 1301497850 FZQJWAFRKPUDRH-AVGNSLFASA-N 412.516 -0.211 30 10 HBEE 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C#CCN(CCOC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCCS(C)(=O)=O 1760249535 NJSJTPDGEJWYJN-CQSZACIVSA-N 418.541 -0.299 30 10 HBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCC(NC(C)=O)CC1 1760526657 FGACWJDARLAHRW-UHFFFAOYSA-N 403.487 -0.192 30 10 HBEE CO[C@@H]1[C@H](OC)CN(C(=O)OC(C)(C)C)[C@@H]1CNS(=O)(=O)N1CC(C#N)C1 2279458310 CRGRAOOXXOGSGR-MCIONIFRSA-N 404.489 -0.075 30 10 HBEE CC1(C)OB(c2cccc(Cl)c2S(=O)(=O)NC[C@@H](O)C(N)=O)OC1(C)C 2282827793 DGEQXVPPZVYRBC-LLVKDONJSA-N 404.681 -0.236 30 10 HBEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NC[C@H]1CCS1(=O)=O 2282853434 CSVKDZIRIQLPPB-SNVBAGLBSA-N 405.307 -0.815 30 10 HBEE CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N[C@@H]3CCN(O)C3=O)cc2)CC1 816692187 INGXTGOVTXIAND-OAHLLOKOSA-N 410.452 -0.741 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2C[C@H](C)N(c3ccccc3)C2=O)CC1 1228973389 KUVCKOZUYOPHSM-RDJZCZTQSA-N 419.507 -0.025 30 10 HBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CC[S@](=O)CC)CC1 1286490792 SHSDNGICJJLAMD-PEGYKEAPSA-N 420.539 -0.036 30 10 HBEE 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C#CCNS(=O)(=O)N1CCN(C(=O)[C@H](C)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)CC1 1471451141 OFOZSVVMZNALLE-RRFJBIMHSA-N 410.496 -0.838 30 10 HBEE N#Cc1cc(=O)n(CC(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)cn1 1473049553 DKHQEZIWYLTSPB-UHFFFAOYSA-N 417.447 -0.548 30 10 HBEE C#CCCCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)NC[C@H]2C1 1689877477 ZQMPYKLJKKIJEX-KGLIPLIRSA-N 409.516 -0.094 30 10 HBEE C=CCO[C@H]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCC(=O)NC)C1 1722710824 OSBKRGKGXCANBE-OLZOCXBDSA-N 400.505 -0.194 30 10 HBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCc1cn[nH]c1)[C@@H]1CCS(=O)(=O)C1 1748815371 PWJHLCYWPZNDGR-HUUCEWRRSA-N 417.495 -0.178 30 10 HBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCC[C@H](C(=O)NC)C1 1749731470 FBSXOLKCCDTSHZ-KBPBESRZSA-N 424.527 -0.208 30 10 HBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccn(C)n1 1760116063 FETXUCPBIKHPDX-DZGCQCFKSA-N 407.500 -0.149 30 10 HBEE C#C[C@]1(O)CCN(S(=O)(=O)C[C@H](NC(=O)OCc2ccccc2)C(=O)OC)C1 2258172627 ZKKIZRLQDHIDDT-YJBOKZPZSA-N 410.448 -0.146 30 10 HBEE CC1(C)OB(c2ccsc2S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2O)OC1(C)C 2282345959 SFPZCHIUQJUSBN-WDEREUQCSA-N 423.343 -0.517 30 10 HBEE CCS(=O)(=O)CCNS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)nn1C 2282862120 YUMVBPGPOVVHDO-UHFFFAOYSA-N 407.323 -0.568 30 10 HBEE CCCS(=O)(=O)N[C@H](C)C(=O)N=c1nc(B2OC(C)(C)C(C)(C)O2)[nH]s1 2283928544 CFDZHCLEHXZWKH-SECBINFHSA-N 404.323 -0.084 30 10 HBEE CNC(=O)c1cc(S(=O)(=O)N2CCN(c3nccnc3C#N)C[C@@H]2C)cn1C 465487564 DOTNRAOXNRZBRI-LBPRGKRZSA-N 403.468 -0.054 30 10 HBEE CN(C)C(=O)CCN1CCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)CC1 761535839 BOHPBBYRRMWWAN-UHFFFAOYSA-N 421.523 -0.262 30 10 HBEE C=CCNS(=O)(=O)c1cc(C(=O)NCc2nnc3n2CCN(C)C3=O)ccc1F 1153931857 KSFQXKKRJGKCSW-UHFFFAOYSA-N 422.442 -0.103 30 10 HBEE C#CCNS(=O)(=O)c1cccc(C(=O)NCCc2nnc3c(=O)[nH]ccn23)c1 1303587957 LEXNXOVLYOQTJK-UHFFFAOYSA-N 400.420 -0.698 30 10 HBEE CC(=O)NC[C@@H]1CCn2ncc(C(=O)NCCN/C(O)=C3\N=CC=CC3=O)c2C1 1464924333 KRBHWAZZRUVNMT-RDCVWBNRSA-N 400.439 -0.162 30 10 HBEE CNC(=O)[C@@H]1CN(c2nnc(C(C)C)n2CCN/C(O)=C2/N=CC=CC2=O)CCO1 1503778761 VMMLIWGCDMBDDH-JZYMCLRRSA-N 417.470 -0.121 30 10 HBEE C#CCNC(=O)CN1CCN(C(=O)c2ccc3nc(O)n(CCN(C)C)c3c2)CC1 1626966414 CAXQCRXRANVCPW-UHFFFAOYSA-N 412.494 -0.189 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc(Br)c(C=O)n2C)CC1 1636480794 XBTXQNWXXUKQOJ-UHFFFAOYSA-N 417.285 -0.175 30 10 HBEE N#Cc1cn(C2CN(C(=O)NCCN3C[C@H]4CCCCN4C3=O)C2)c(=O)nc1O 1637195545 NDAKGEFIIQRZNM-CYBMUJFWSA-N 401.427 -0.323 30 10 HBEE C#CCN(C(=O)NCc1cn(CC(F)(F)F)c(=O)nc1O)[C@H]1CCS(=O)(=O)C1 1676171690 OECFTQKYDDADNU-NSHDSACASA-N 422.385 -0.157 30 10 HBEE C#CCN(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1CCN1CCN(C)C(C)(C)C1 1760162839 HVUOYLNNMDNVDL-OAHLLOKOSA-N 411.576 -0.016 30 10 HBEE C=CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(C(=O)O)cc1 1865722311 OOPLPJBBXCUTEF-LBPRGKRZSA-N 412.402 -0.221 30 10 HBEE Cc1cc2c(nc3c(=O)[nH]c(=O)nc-3n2C[C@H](O)[C@@H](O)[C@H](O)CO)c(N=[N+]=[N-])c1C 33753404 IPZATODYBIFHSN-IMSIIYSGSA-N 417.382 -0.782 30 10 HBEE C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(c3cc(C)nc4ncnn34)CC2)C1=O 512299181 OCCFGPUEPWTVMB-UHFFFAOYSA-N 412.410 -0.942 30 10 HBEE Cc1ccc(S(=O)(=O)N[C@@H](C(=O)N2CCN(C(=O)CC#N)CC2)[C@H](C)O)cc1 518834266 WUUJBCCTOKAHQU-WMLDXEAASA-N 408.480 -0.393 30 10 HBEE CC(C)CNC(=O)C(C#N)=c1sc(=Cc2cnn3ccccc23)c(=O)n1CC(N)=O 729672567 VBLSTDTYNRFWSN-UHFFFAOYSA-N 424.486 -0.682 30 10 HBEE C#CCN(C(=O)[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1)[C@H]1CCS(=O)(=O)C1 765009421 CRXHJYIEZUKPMZ-HIFRSBDPSA-N 409.489 -0.126 30 10 HBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCCNC(C)=O)[C@H]1CCS(=O)(=O)C1 1286388968 DGRKBVSWQGVXBQ-GJZGRUSLSA-N 422.511 -0.618 30 10 HBEE C=CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CC[C@H](CO)O1 1301297650 SFHMZTQFQZJKPZ-RRFJBIMHSA-N 415.516 -0.227 30 10 HBEE CC(C)(C)OC(=O)[C@H]1CC(=O)N(C2CCN(C(=O)NCC(=O)NCC#N)CC2)C1 1312662571 UPJUFFAWYWJTTQ-ZDUSSCGKSA-N 407.471 -0.010 30 10 HBEE Cc1nn(C)c(N2CCN(S(=O)(=O)C3CCS(=O)(=O)CC3)CC2)c1C#N 1338808593 NIAFDKDCKQTTKU-UHFFFAOYSA-N 401.514 -0.371 30 10 HBEE C=CCn1cc(CNC(=O)NC2CCN(S(=O)(=O)c3cnn(C)c3)CC2)nn1 1477984087 TXBBWIZUMVENFI-UHFFFAOYSA-N 408.488 -0.150 30 10 HBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCn1cncn1 1539015770 RJQLRDBDMMAKCE-KBPBESRZSA-N 408.488 -0.639 30 10 HBEE C#CCN(CCOC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC(=O)NCC1CC1 1539416348 MKMMRNWJPGRIQG-OAHLLOKOSA-N 409.512 -0.208 30 10 HBEE C#CCN1CCN(c2nnc([C@@H]3CCOC3)n2CCC(=O)N2CCOCC2)CC1 1539447843 XCCAWJVOPGGVHR-QGZVFWFLSA-N 402.499 -0.214 30 10 HBEE CCCCS(=O)(=O)N1CCC[C@H]1C(=O)N1C[C@H]2CS(=O)(=O)C[C@]2(C#N)C1 1626656495 ZZHBXJYMAZBAPZ-DZKIICNBSA-N 403.526 -0.023 30 10 HBEE C#CCN1CCC[C@@H](NC(=O)CNS(=O)(=O)c2cccc(S(C)(=O)=O)c2)C1 1651805570 NPTJAUMBLGICHR-CQSZACIVSA-N 413.521 -0.418 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC2CCN(C[C@@H]3CCOC3)CC2)CC1 1669278497 JRDYGNCTJQEMSQ-INIZCTEOSA-N 413.544 -0.718 30 10 HBEE C#CCN1CCN(c2nnc([C@H]3CCOC3)n2CCCNS(=O)(=O)CC)CC1 1690124648 PYFNFQMTGWNLLF-INIZCTEOSA-N 410.544 -0.133 30 10 HBEE C#C[C@H](C)N(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCCNS(C)(=O)=O 1722294972 IUPIBLWNNLIVQL-STQMWFEESA-N 403.530 -0.423 30 10 HBEE C=C(C)Cn1c([C@H]2OCC[C@H]2COC)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1722526419 WMHUVNOPXCYHSP-KKUMJFAQSA-N 404.471 -0.275 30 10 HBEE C#CCN(CC#C)c1nnc(-c2cnn(C)c2)n1CC1(O)CCS(=O)(=O)CC1 1740637038 NVZRUSONHWDYFK-UHFFFAOYSA-N 402.480 -0.309 30 10 HBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)N(C)CC 1740640165 IRDFCPCGVIJTBK-OAHLLOKOSA-N 422.511 -0.838 30 10 HBEE C=C[C@H]1CCCCN1[C@H]1CCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C1=O 1854536880 OXBFDLWGJPEXCQ-KBPBESRZSA-N 414.466 -0.398 30 10 HBEE C=CCN1C[C@@H](C(=O)N2C[C@@H](CN3CC(S(=O)(=O)CC)C3)CCC2=O)CC1=O 1856157921 VMADCVCBAOPBON-CABCVRRESA-N 411.524 -0.095 30 10 HBEE C#CC(CO)(CO)NS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2290348967 ZXRKBDXJFXGXFJ-UHFFFAOYSA-N 402.303 -0.782 30 10 HBEE C=CCNC(=O)CN1CCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1 32826523 COUYAVHKRXIEMI-UHFFFAOYSA-N 419.507 -0.061 30 10 HBEE CN(C)S(=O)(=O)[C@@H]1CCCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C1 589524250 VRLDENOQUOXIQT-OAHLLOKOSA-N 414.509 -0.281 30 10 HBEE C#C[C@@H](C)N(C)c1nnc([C@H](C)NS(C)(=O)=O)n1CCCn1cc(CO)nn1 1286277676 GHSXVTHFHLRAGR-OLZOCXBDSA-N 410.504 -0.480 30 10 HBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCC(=O)N(C)C)CC1 1286490077 GREPVHHGAYKXLH-HNNXBMFYSA-N 415.498 -0.327 30 10 HBEE C#CCN(c1nnc(-c2cnn(C)c2)n1C[C@@H]1COCCO1)[C@H]1CCS(=O)(=O)C1 1300492597 NSUAKAKBDZXRAO-JKSUJKDBSA-N 420.495 -0.279 30 10 HBEE C#CCN(c1nnc([C@H]2CCCO2)n1C[C@]1(O)CCN(C)C1)[C@H]1CCS(=O)(=O)C1 1300506397 SBXOQMMCHTYRKF-FCEWJHQRSA-N 423.539 -0.177 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(C#N)cc3)C2)CC1 1302924838 TYZYAPIYFHQEIE-INIZCTEOSA-N 415.475 -0.477 30 10 HBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@H](C(=O)OC)C1 1540871412 LFZVSECZVZTSBL-STQMWFEESA-N 411.484 -0.518 30 10 HBEE C#CCNC(=O)C1CCN(C(=O)[C@H](CC(N)=O)NC(=O)Cc2cccc(F)c2)CC1 1556346870 LRKTUFAFMUNLSC-KRWDZBQOSA-N 416.453 -0.284 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)CCN2C(=O)COc3ccccc32)CC1 1588199031 GGWIXBYAFJEYOP-UHFFFAOYSA-N 406.464 -0.586 30 10 HBEE O=C1C=CC=N/C1=C(/O)NCCC(=O)N1CCC(N2CCS(=O)(=O)CC2)CC1 1597837267 MKROJKFYKWFSCR-ISLYRVAYSA-N 410.496 -0.376 30 10 HBEE C#CCN(c1nnc(CC(C)C)n1CCS(=O)(=O)NC)[C@H]1CCS(=O)(=O)C1 1740625404 FKKAHDNLXQGBSQ-AWEZNQCLSA-N 417.557 -0.348 30 10 HBEE COc1cc(OC)cc(C(=O)NCC(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)c1 1157884681 JYFIETRIECIWOC-SCLBCKFNSA-N 407.448 -0.170 30 10 HBEE Cc1nc(C#N)c(N2CCN(C(=O)CN3C[C@@]4(C)C(=O)NC(=O)[C@@]4(C)C3)CC2)o1 1196832223 NTEVGLQCHLIRPS-KDURUIRLSA-N 400.439 -0.512 30 10 HBEE C#CCN1CCN(c2nnc([C@H]3CCC(=O)N3)n2Cc2ccc(C(N)=O)nc2)CC1 1286480292 VEFCIXWPVKKUDQ-MRXNPFEDSA-N 408.466 -0.473 30 10 HBEE COC(=O)[C@@H]1CN(C)C(=O)CN1C(=O)[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1 1304578516 YVIFNJAZQHWJGH-RISCZKNCSA-N 408.436 -0.933 30 10 HBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](S(C)(=O)=O)C1 1359287701 RBCSTDJGUQMICY-QWHCGFSZSA-N 419.529 -0.580 30 10 HBEE C#CCNC(=O)CN1CCCN(C(=O)c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1 1443357156 NWGPJVFXDHZKJK-UHFFFAOYSA-N 422.463 -0.104 30 10 HBEE C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCC12COCCN1CCOC2 1454285273 MEPJTPUTEVNPAO-CQSZACIVSA-N 408.480 -0.558 30 10 HBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCC(=O)N(C)C)CC1 1539447530 UKFURLNUOVUAJD-OAHLLOKOSA-N 408.528 -0.586 30 10 HBEE N#Cc1ccc(S(=O)(=O)NCC(=O)N2CCO[C@]3(CCS(=O)(=O)C3)C2)cc1 1570696528 BHTGYVYLGWOHES-MRXNPFEDSA-N 413.477 -0.747 30 10 HBEE C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCN(c2nccnn2)CC1 1585520383 MMLWOIWSRVQVDZ-ZDUSSCGKSA-N 401.452 -0.241 30 10 HBEE N#C[C@@]12CN(C(=O)C[C@@H]3NC(=O)c4ccccc4NC3=O)C[C@H]1CS(=O)(=O)C2 1626656190 TULDHCTTWOPBOT-MIUNTBIASA-N 402.432 -0.476 30 10 HBEE C#CCN(CC#CC)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCNS(C)(=O)=O 1690047695 XDRMWWQTEBRKJK-AWEZNQCLSA-N 413.525 -0.808 30 10 HBEE Cn1ccc(CCn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCO[C@H](C#N)C2)n1 1748023604 GGAGROYGNXRDHH-UKRRQHHQSA-N 405.484 -0.115 30 10 HBEE NCC#Cc1nc(=NS(=O)(=O)CCCN2C(=O)c3ccccc3C2=O)s[nH]1 2001587057 DAXFVJRZXZMLNT-UHFFFAOYSA-N 405.461 -0.302 30 10 HBEE CCc1nc(C(=O)NCCNS(N)(=O)=O)c(B2OC(C)(C)C(C)(C)O2)s1 2282022704 VSNYYTNXNCOTAF-UHFFFAOYSA-N 404.323 -0.472 30 10 HBEE Cn1ncc2c(=O)n(CC(=O)N[C@@H]3CCN(Cc4ccc(C#N)cc4)C3=O)cnc21 486013535 ZTCBHVNJHGUZGW-MRXNPFEDSA-N 405.418 -0.081 30 10 HBEE COC(=O)[C@]1(N2CCN(C(=O)CNC(=O)c3ccc(C#N)cc3)CC2)CCOC1 1148013915 DIQHIQCNPOBBFZ-FQEVSTJZSA-N 400.435 -0.236 30 10 HBEE C#CCn1cc(CNC(=O)CNS(=O)(=O)c2ccc(CNC(C)=O)s2)cn1 1448874136 JDDQOGAGNZRXAQ-UHFFFAOYSA-N 409.493 -0.191 30 10 HBEE N#C[C@H](c1cccs1)N1CCN(C(=O)CN2CCN3[C@@H](CNS3(=O)=O)C2)CC1 1473820545 BOVFKAVZUWZISC-LSDHHAIUSA-N 424.552 -0.709 30 10 HBEE COCCN1C[C@H](Cn2c(C(=O)NC(C)C)nnc2N2CCO[C@H](C#N)C2)CC1=O 1504897579 BVIWDKDPTYPTAW-HUUCEWRRSA-N 419.486 -0.360 30 10 HBEE C#CCN1CCCN(C(=O)c2cc(S(N)(=O)=O)ccc2N2CCOCC2)CC1 1618029825 ILSSGXKSDBVMGB-UHFFFAOYSA-N 406.508 -0.048 30 10 HBEE CN1CCN(c2ccc(CNC(=O)NCCn3cc(C#N)c(O)nc3=O)cn2)CC1 1676325302 HNSUYHPQORGWBR-UHFFFAOYSA-N 412.454 -0.533 30 10 HBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)C(C)C 1705551261 KIQJMKNVCQYZJQ-CQSZACIVSA-N 412.516 -0.547 30 10 HBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CC[C@@]2(CCC(=O)N2)C1 1705907539 PRSDLQZEBAAAHK-IBGZPJMESA-N 401.471 -0.438 30 10 HBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC[S@@](=O)CC)CC1 1740695780 DAFLWSRWPOENJS-WZQKQDCOSA-N 413.569 -0.296 30 10 HBEE C#CCN(CC#C)c1nnc(C(=O)NC(C)C)n1C[C@H]1CC(=O)N(CCOC)C1 1748824671 HBVBUBVZTBUCJP-INIZCTEOSA-N 400.483 -0.016 30 10 HBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N(C)CCS(C)(=O)=O 1749732062 ONNOIWOTWYBVLF-LBPRGKRZSA-N 419.529 -0.689 30 10 HBEE C[C@H](O)CN(CCN)S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2285396957 BEYNUEMXIIRGED-NSHDSACASA-N 405.351 -0.086 30 10 HBEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)N2CC[C@H](C#N)C2)[C@H](CC(N)=O)C1 2369318225 QIBKTQAJBZSDBZ-CHWSQXEVSA-N 401.489 -0.127 30 10 HBEE COc1ccccc1C=NNc1nc2c(O)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 254290911 LZAHGSLOYOAQKB-LSCFUAHRSA-N 416.394 -0.402 30 10 HBEE C#CCN(C(=O)NCCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)[C@@H]1CCS(=O)(=O)C1 774255141 ZSKHPPIGMUSXES-ARKGTOAJSA-N 405.476 -0.375 30 10 HBEE C#CCN(C(=O)Nc1cccc(C(=O)NCC(=O)NC)c1)[C@@H]1CCS(=O)(=O)C1 800596164 LOOHWTGFWHVLMC-OAHLLOKOSA-N 406.464 -0.183 30 10 HBEE C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)NCC#CCN(C)C)CC2)C[C@@H](C)O1 1251707639 BFUXMQFGFLHRMT-HZPDHXFCSA-N 401.533 -0.767 30 10 HBEE C=C(CN(C)C)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1 1543418872 PSVWFZPZEGYUSA-UHFFFAOYSA-N 408.480 -0.032 30 10 HBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(F)c2C)CC1 1663864417 SXLPGEZIIBAYSW-UHFFFAOYSA-N 405.473 -0.083 30 10 HBEE C=CCCCCn1c(C(=O)NC(C)C)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1760421181 HGJQHBUJRVWBGD-CQSZACIVSA-N 403.487 -0.080 30 10 HBEE C=CCN(C[C@@H]1CC(=O)N(C(=O)CN2CCCS2(=O)=O)C1)[C@H]1CCN(C)C1=O 1857270795 SOZSPDNMJHDZBK-GJZGRUSLSA-N 412.512 -0.884 30 10 HBEE C=CCn1c(C(=O)N2CCN(c3ncccn3)CC2)cc2c(=O)n(C)c(=O)n(C)c21 1873600131 CIQVGRCPSQGSCX-UHFFFAOYSA-N 409.450 -0.023 30 10 HBEE CN1CCN(S(=O)(=O)C[C@@H](NC(=O)OCc2ccccc2)C(=O)O)C[C@@H]1C#N 2258176488 DZSWVNZDHGSYIB-LSDHHAIUSA-N 410.452 -0.165 30 10 HBEE CC1(C)OB(c2csc(S(=O)(=O)NC[C@H]3NC[C@@H](O)[C@H]3O)c2)OC1(C)C 2359283033 BPLCPYRLMTYVAX-WZRBSPASSA-N 404.319 -0.981 30 10 HBEE C=CCN1C(=O)c2ccc(C(=O)NCCC(=O)N[C@@H]3CCS(=O)(=O)C3)cc2C1=O 52993272 XNCKYLOXPBNBPD-CYBMUJFWSA-N 419.459 -0.108 30 10 HBEE C/C=C/[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@H]2O 207793865 FCGCMRDADMTJIM-KKYHBOPRSA-N 417.414 -0.387 30 10 HBEE CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)[C@@](C)(C#N)CC(=O)OC(C)(C)C)C2 467054253 RBVBEYATCYMQQY-LJQANCHMSA-N 420.470 -0.263 30 10 HBEE N#Cc1ccc(CNC(=O)C(=O)N2CCN(C(=O)C(=O)NC3CC3)CC2)c(F)c1 586860667 MSRUWRLVFBMEOX-UHFFFAOYSA-N 401.398 -0.737 30 10 HBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC=C(COC)CC1 1301479102 TZSHRXRYXNVKBB-CYBMUJFWSA-N 412.516 -0.027 30 10 HBEE CS(=O)(=O)CCOCCn1c([C@@H]2CCCOC2)nnc1N1CCO[C@@H](C#N)C1 1519532736 WFNBUPZLQKYKRW-CABCVRRESA-N 413.500 -0.038 30 10 HBEE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1C[C@@]1(C)CN(C)C1=O 1541945114 BQNBAKUDPUVWRM-HWWQOWPSSA-N 411.488 -0.905 30 10 HBEE C=CCNC(=O)N1C[C@@H]2Oc3ccccc3S(=O)(=O)NC[C@H](O)CN(C)[C@H]2C1 1616179226 KNDNNRLACMSTPN-DZKIICNBSA-N 410.496 -0.402 30 10 HBEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1C[C@@H](O)[C@H](CC(=O)OC)C1 1705895264 ZVJHLWPJBUELIC-CHWSQXEVSA-N 408.459 -0.921 30 10 HBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN2C(=O)OC[C@@H]2C1 1705934702 UZHCAEWDPZKBFB-STQMWFEESA-N 424.483 -0.529 30 10 HBEE C=CCS(=O)(=O)CCn1c(C2CC2)nnc1N1CCN(CC(=O)N(C)C)CC1 1740990650 CHWZZGGKBILULW-UHFFFAOYSA-N 410.544 -0.034 30 10 HBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCCN(C(C)=O)CC1 1740990992 LRNSKRBPDSRRIW-HNNXBMFYSA-N 424.527 -0.111 30 10 HBEE C#CCN(CC#CC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC(=O)N1CCOCC1 1748892434 OTYGUODGWUKFOS-MRXNPFEDSA-N 419.507 -0.498 30 10 HBEE C=CCN([C@H]1CCN(C(=O)Cn2cnc(C3CC3)cc2=O)C1=O)[C@@H]1CCN(C)C1=O 1854282409 IFDBXKZQJXHJEJ-SJORKVTESA-N 413.478 -0.033 30 10 HBEE C#CCOCCOCCNC(=O)[C@]1(NC(=O)OC(C)(C)C)CCS(=O)(=O)C1 2189864222 HDWPWMAYLRUWND-KRWDZBQOSA-N 404.485 -0.149 30 10 HBEE Cc1cc(S(=O)(=O)NC2(C(N)=O)CNC2)sc1B1OC(C)(C)C(C)(C)O1 2282309874 MFRJBBJSENIHFG-UHFFFAOYSA-N 401.319 -0.539 30 10 HBEE C[C@H](Oc1ccccc1C#N)C(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1 30694966 OIVFFIRNNABBSB-INIZCTEOSA-N 421.523 -0.038 30 10 HBEE C=CCOCCNC(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 679524178 CDYACGLMMVCUFE-UHFFFAOYSA-N 410.452 -0.936 30 10 HBEE C#CCN(C(=O)NCCNS(=O)(=O)Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 774164866 BOUNTGXHZVPSLF-INIZCTEOSA-N 413.521 -0.062 30 10 HBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CC(=O)NCC=C)[C@@H]1CCS(=O)(=O)C1 1286383139 VYDMCKOPHRXGQG-CQSZACIVSA-N 422.511 -0.655 30 10 HBEE C#CCN(c1nnc([C@@H]2CCOC2)n1CCOCCCO)[C@@H]1CCS(=O)(=O)C1 1286393229 KXOOXNNZIQZPFX-HZPDHXFCSA-N 412.512 -0.192 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H](C)N2C(=O)[C@H]3CCCC[C@H]3C2=O)CC1 1471451139 OFOZSVVMZNALLE-KFWWJZLASA-N 410.496 -0.838 30 10 HBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@@H](F)COC)[C@H]1CCS(=O)(=O)C1 1507634163 WYLSQJGEXKTSEI-RDBSUJKOSA-N 413.475 -0.160 30 10 HBEE N#C[C@@H]1CN(c2nnc([C@@H]3CCCOC3)n2CCC[C@@H]2NC(=O)NC2=O)CCO1 1555994381 WJBXVDMSWZHZOX-MCIONIFRSA-N 403.443 -0.111 30 10 HBEE N#C[C@]12CN(CC(=O)NC(=O)Nc3ccc4c(c3)OCO4)C[C@H]1CS(=O)(=O)C2 1654975975 YVOIKFNESWHDRA-APPDUMDISA-N 406.420 -0.066 30 10 HBEE C#CCN(CC#C)c1nnc(C(=O)N2CCCC2)n1CC1(O)CCS(=O)(=O)CC1 1722371851 ZCMNADYKQPBXFY-UHFFFAOYSA-N 419.507 -0.473 30 10 HBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@]2(CNC(=O)C2)C1 1740947053 PAWBRNUSZHYGJN-GUYCJALGSA-N 410.500 -0.487 30 10 HBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCOC)[C@@H]1CCS(=O)(=O)C1 1760185607 ABDBOGKCAHSOTO-ZIAGYGMSSA-N 416.525 -0.547 30 10 HBEE C=CCNC(=O)Cn1c([C@H]2CCCOC2)nnc1N(C)CC(=O)N1CCOCC1 1772567283 FBDBPVUPNCQVCM-HNNXBMFYSA-N 406.487 -0.231 30 10 HBEE CC1(C)OB(c2scnc2CS(=O)(=O)N[C@H]2COCC[C@H]2N)OC1(C)C 2282500028 UZSZMAHJAKCIEO-MNOVXSKESA-N 403.335 -0.022 30 10 HBEE CC1(C)OB(c2scnc2CS(=O)(=O)NC[C@H]2COCCN2)OC1(C)C 2282506349 QXOZXKRQGGSOLG-NSHDSACASA-N 403.335 -0.150 30 10 HBEE C=CCNC(=O)CN1CCN(CC(=O)N(CCC(N)=O)c2ccc(F)cc2)CC1 27560316 UJHWEUGHHPOQNS-UHFFFAOYSA-N 405.474 -0.046 30 10 HBEE COC(=O)[C@H](NC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21)c1ccn(C)n1 787808425 RLYLTAPNTQLFLH-OAHLLOKOSA-N 405.436 -0.121 30 10 HBEE C#CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1S(=O)(=O)NC 799763822 GYCXWVFYESPPMG-LBPRGKRZSA-N 406.507 -0.594 30 10 HBEE C#CCN(C(=O)N[C@@H](CS(=O)(=O)N(C)C)C(F)(F)F)[C@H]1CCS(=O)(=O)C1 806569225 NVCYDOUOVJTEDF-QWRGUYRKSA-N 419.447 -0.359 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)CN2C(=O)[C@@H](C)Oc3ccccc32)CC1 1455114625 GRJMFBDVEYUSBU-CQSZACIVSA-N 406.464 -0.588 30 10 HBEE C#CCNC(=O)CN1CCN(C(=O)[C@@]2(C)CN(C(=O)OC(C)(C)C)CCO2)CC1 1467813996 HMVBFHNVPSLEOL-HXUWFJFHSA-N 408.499 -0.094 30 10 HBEE CN1CCN(c2nnc(-c3ccc(C#N)cc3)n2CCNS(C)(=O)=O)CC1=O 1554361214 HGEQZUZPITUHQO-UHFFFAOYSA-N 403.468 -0.356 30 10 HBEE CC(=O)NC[C@@H]1CCn2ncc(C(=O)N3C[C@H]4CS(=O)(=O)C[C@@]4(C#N)C3)c2C1 1558642912 HFSNJDCVDPAWFV-QWQRMKEZSA-N 405.480 -0.408 30 10 HBEE N#Cc1cccc([N+](=O)[O-])c1CN1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1 1559612990 TVRBBQQQIBQKKL-HNNXBMFYSA-N 421.479 -0.113 30 10 HBEE C#Cc1cccc(NC(=O)NC(=O)CN2CCN([C@H]3CS(=O)(=O)C[C@@H]3O)CC2)c1 1653843948 SZJKIXJHRSRNQS-IRXDYDNUSA-N 420.491 -0.909 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(S(C)(=O)=O)cc2)CC1 1657915743 RPEWLMIEYRDNKM-UHFFFAOYSA-N 400.482 -0.293 30 10 HBEE C=CCS(=O)(=O)CCn1c(-c2cnccn2)nnc1N1CCO[C@H](C(=O)NC)C1 1690722387 HRLZNIAFBHBZNU-AWEZNQCLSA-N 421.483 -0.713 30 10 HBEE O=C1CN(c2nnc(Cc3ccccn3)n2CCN/C(O)=C2\N=CC=CC2=O)CCN1 1731223181 NSDKZJKAOBCSPU-VHEBQXMUSA-N 422.449 -0.274 30 10 HBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cnn(C)c1 1748857825 FVWAJHNDOBXFOT-INIZCTEOSA-N 417.495 -0.534 30 10 HBEE N#CCS(=O)(=O)N1CC[C@H](N2CCN(C(=O)COc3ccccc3)C(=O)C2)C1 1856838230 GYCALEXKWLLSJS-HNNXBMFYSA-N 406.464 -0.336 30 10 HBEE 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Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@@]1(O)CCSC1 2282854973 XXZSUMMRHFMUTO-HNNXBMFYSA-N 403.335 -0.134 30 10 HBEE CC1(C)OB(c2ccc(S(=O)(=O)N3NC(=O)C[C@@H]3C(=O)O)s2)OC1(C)C 2284394795 CJKFSHGMQRFOMI-MRVPVSSYSA-N 402.259 -0.074 30 10 HBEE C=CCN1C(=O)c2ccc(C(=O)NCCC(=O)N[C@H]3CCS(=O)(=O)C3)cc2C1=O 52993273 XNCKYLOXPBNBPD-ZDUSSCGKSA-N 419.459 -0.108 30 10 HBEE C=CCNC(=O)CN1CCN(C(=O)NCc2cccnc2N2CCN(C)CC2)CC1 522319372 WUBGTCWLODQAER-UHFFFAOYSA-N 415.542 -0.037 30 10 HBEE C[C@H](CC#N)N(C)S(=O)(=O)N1CCN(c2ccccc2S(N)(=O)=O)CC1 800935131 FYOMTIVUTZHQAQ-CYBMUJFWSA-N 401.514 -0.065 30 10 HBEE C=CCNS(=O)(=O)c1cccc(C(=O)NN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3O2)c1 1302873995 KLLOLSZFCAYMIW-KBUPBQIOSA-N 403.416 -0.266 30 10 HBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN2CCOC[C@H]2C1 1508092541 QQBWIWUQBLHWAG-LSDHHAIUSA-N 424.527 -0.997 30 10 HBEE CN1CCN(C(=O)Cc2cccc(NC(=O)Cn3cc(C#N)c(O)nc3=O)c2)CC1 1621821344 FUGQOBAHWAEBAN-UHFFFAOYSA-N 410.434 -0.224 30 10 HBEE CC(C)(C)OC(=O)N1CCN(CC(=O)N2C[C@H]3CS(=O)(=O)C[C@]3(C#N)C2)CC1 1646439737 PXYDJGATMKGMMI-KSSFIOAISA-N 412.512 -0.064 30 10 HBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2OC)CC1 1671154676 OXQKCFWLOBGVJI-UHFFFAOYSA-N 418.453 -0.623 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2cccc(C(=O)N(C)C)c2)CC1 1674237749 OLSBTPLHFJWPJS-UHFFFAOYSA-N 407.496 -0.317 30 10 HBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCC[C@H](S(C)(=O)=O)C1 1705907832 ZGQITHGKLHNAGM-AWEZNQCLSA-N 424.527 -0.284 30 10 HBEE C#CCN(c1nnc(CC2CC2)n1C[C@@]1(O)CCN(C)C1)[C@H]1CCS(=O)(=O)C1 1748821010 LGSDBQLYFYVNRL-QFBILLFUSA-N 407.540 -0.076 30 10 HBEE C#CCN(CCOC)c1nnc([C@@H]2CCC(=O)N2)n1C[C@H]1CCCN1S(C)(=O)=O 1748960895 QKWJGGTXCDAFIW-CABCVRRESA-N 424.527 -0.261 30 10 HBEE C=CCn1c(C(=O)N(CCO)CCO)cc2c(NCCN3CCOCC3)ncnc21 1875227869 OZDQHBMDMAIKMG-UHFFFAOYSA-N 418.498 -0.212 30 10 HBEE CC1(C)OB(c2scnc2CS(=O)(=O)N[C@@H]2CCOC[C@@H]2N)OC1(C)C 2282490351 HDOXIMYQXYCPNV-WDEREUQCSA-N 403.335 -0.022 30 10 HBEE CC1(C)OB(c2scnc2CS(=O)(=O)N2CCOC[C@@H](N)C2)OC1(C)C 2282496792 HRDQERDDQISGOF-NSHDSACASA-N 403.335 -0.068 30 10 HBEE COC(=O)CN1CCN(c2ccc(C#N)c(N3CCN(CC(=O)OC)CC3)n2)CC1 436272119 FZHJUUFBTRDBGB-UHFFFAOYSA-N 416.482 -0.457 30 10 HBEE C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCN(CCC(=O)N(C)C)CC1 531711220 DEKAWMIBGWGWCE-OAHLLOKOSA-N 421.523 -0.152 30 10 HBEE CNC(=O)CNC(=S)NN=Cc1ccc(S(N)(=O)=O)c(Br)c1 807972874 RKYPLUHBMXEEJY-UHFFFAOYSA-N 408.303 -0.360 30 10 HBEE N#C[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC[C@H]2COCCO2)CCO1 1316540843 OLSMYDDQOUZGTN-QLFBSQMISA-N 411.484 -0.286 30 10 HBEE C=CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN2C(=O)N(CC)C(=O)[C@H]2C1 1359287608 NWVOLVMUCLFCPT-CHWSQXEVSA-N 408.484 -0.161 30 10 HBEE C=CCN(C)S(=O)(=O)c1ccc(NC(=O)N2CCN(CC(N)=O)C(=O)C2)cc1 1475974161 SANNKNHQTZSNEA-UHFFFAOYSA-N 409.468 -0.346 30 10 HBEE C#CCN(c1nnc([C@@H]2CCOC2)n1CC(=O)NCC=C)[C@H]1CCS(=O)(=O)C1 1539220017 GTLDNWIMXSCTGB-CABCVRRESA-N 407.496 -0.289 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc(S(N)(=O)=O)cc(C)c2C)CC1 1558072880 HCAOVWBQQZCRLU-UHFFFAOYSA-N 414.509 -0.824 30 10 HBEE C=CCNS(=O)(=O)c1ccc(C(=O)NC2CCN(S(N)(=O)=O)CC2)cc1 1586030704 SNBZCDSRTBXAIK-UHFFFAOYSA-N 402.498 -0.451 30 10 HBEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N(C)[C@@H](C)CC(N)=O 1595753295 GPWCYZFWLPAULW-ZDUSSCGKSA-N 412.516 -0.185 30 10 HBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)C2CCN(C(=O)OCC)CC2)CC1 1622498647 QKSOZTLWUBCWHU-UHFFFAOYSA-N 422.529 -0.978 30 10 HBEE C=CCNS(=O)(=O)c1ccc(C(=O)NN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3O2)cc1 1644212916 AGGJNWMBIPKKNN-KBUPBQIOSA-N 403.416 -0.266 30 10 HBEE C#C[C@@H](C)N(C)c1nnc([C@H]2CCC(=O)N2)n1CCNS(=O)(=O)Cc1ccon1 1760115004 XDNMYUSTEXAZJP-TZMCWYRMSA-N 421.483 -0.205 30 10 HBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@](C)(O)CC 1760206160 SBYBGFXSWSTFMZ-QAPCUYQASA-N 409.512 -0.155 30 10 HBEE CN(C1CN(c2nccnc2C#N)C1)[C@H]1CCCCN(C(=O)[C@H]2COCCO2)C1=O 1854880920 LANRRPMVNOGYFA-DLBZAZTESA-N 414.466 -0.208 30 10 HBEE 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412.516 -0.146 30 10 HBEE C=CCNC(=O)CN1CCN(C(=O)[C@H]2CC(=O)N(C[C@H]3CCCN3CC)C2)CC1 591638510 GZHKOCDJECKFRI-ZWKOTPCHSA-N 405.543 -0.234 30 10 HBEE C#CCNC(=O)CN1CCN(C(=O)c2cnn(-c3ccc(OCC)nn3)c2C)CC1 728533131 WCKXCOLBOJQZQU-UHFFFAOYSA-N 411.466 -0.123 30 10 HBEE N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCOC[C@H]2CCO)CC1 767602040 LOQBNNNGUMASOK-QGZVFWFLSA-N 422.507 -0.526 30 10 HBEE C#CCN1CCN(C(=O)CN2C(=O)c3cc(OC)cc(OC)c3S2(=O)=O)CC1 790026550 MVXNCLWDFSKWAV-UHFFFAOYSA-N 407.448 -0.374 30 10 HBEE C#CCN1CCN(c2nnc(Cc3ccccn3)n2CCNS(=O)(=O)CC)CC1 1300703422 JPEYZMVFSSZQNZ-UHFFFAOYSA-N 417.539 -0.042 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H](c2ccccc2)N2CCC(O)CC2)CC1 1302923970 GYOSKMUWZRVAMV-LJQANCHMSA-N 420.535 -0.204 30 10 HBEE CCNS(=O)(=O)c1ccc(CC(=O)N2C[C@H]3CS(=O)(=O)C[C@]3(C#N)C2)cc1 1472035538 JXBKUZTWBGSUFV-YOEHRIQHSA-N 411.505 -0.076 30 10 HBEE C#Cc1cccc(NC(=O)NC(=O)CN(C)CC(=O)N[C@@H]2CCS(=O)(=O)C2)c1 1653693072 NSARNLYTCPQRRR-OAHLLOKOSA-N 406.464 -0.449 30 10 HBEE 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C=CCNC(=O)CN1CCN(C(=O)[C@@H]2CCCCN2C(=O)c2ccc(O)nn2)CC1 468271013 SLRLTURXEPGWPS-INIZCTEOSA-N 416.482 -0.377 30 10 HBEE C=CCNC(=O)CN1CCN([C@H](C)C(=O)N(CCC)[C@@H]2CCS(=O)(=O)C2)CC1 623117771 QBMFPMNXXFSUEC-IAGOWNOFSA-N 414.572 -0.280 30 10 HBEE C=CCNC(=O)CN1CCN(C(=O)NC[C@@H]2CCC[C@]23NC(=O)N(C)C3=O)CC1 674639567 VTJRPAYUYUQHFF-LIRRHRJNSA-N 406.487 -0.664 30 10 HBEE COc1cc(N2CCN(C(=O)NCCN/C(O)=C3\N=CC=CC3=O)CC2)ncn1 764729913 ZFWAGABWFZJWBZ-WUKNDPDISA-N 401.427 -0.157 30 10 HBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@H]2CC[C@H]1C2 1301500533 NFZHYHOZGRQTCH-SOUVJXGZSA-N 424.527 -0.098 30 10 HBEE C=CCN(C(=O)c1ccc2c(c1)S(=O)(=O)N=C1N=CNN12)[C@@H]1CCS(=O)(=O)C1 1318706730 VFTSZMLQMIXIKL-GFCCVEGCSA-N 423.476 -0.087 30 10 HBEE C#CCCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)CC(=O)N1CCOCC1 1539120257 TZAZASIAYQYXEP-OAHLLOKOSA-N 409.512 -0.111 30 10 HBEE C#CCCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)CCNS(C)(=O)=O 1539120552 XMXATUDYVCHYSU-ZDUSSCGKSA-N 403.530 -0.421 30 10 HBEE 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C#C[C@H](C)N(C)c1nnc([C@H](C)NS(C)(=O)=O)n1CCC[C@@H]1NC(=O)NC1=O 1705476553 BIGUCRYDGPIAKM-SRVKXCTJSA-N 411.488 -0.666 30 10 HBEE C#CCN(CC#C)c1nnc(C(=O)NC(C)C)n1C[C@@H]1CC(=O)N(CCOC)C1 1748824672 HBVBUBVZTBUCJP-MRXNPFEDSA-N 400.483 -0.016 30 10 HBEE C#CCN(CC#C)c1nnc([C@H]2CCOC2)n1CCNS(=O)(=O)Cc1ccon1 1748845956 CJQFDOWBIIFMBC-HNNXBMFYSA-N 418.479 -0.038 30 10 HBEE CC1(C)OB(c2scnc2CS(=O)(=O)NC[C@H]2CNC(=O)O2)OC1(C)C 2282834822 YGLFNNGEBAMQQY-SECBINFHSA-N 403.291 -0.030 30 10 HBEE CCCNC(=O)C(C#N)=c1sc(=Cc2cnn3ccccc23)c(=O)n1CC(N)=O 729672399 MEEFGBCVAGSMRR-UHFFFAOYSA-N 410.459 -0.928 30 10 HBEE Cn1cc(C=c2sc(=C(C#N)C#N)n(CCN3CCOCC3)c2=O)c(C(F)F)n1 812275962 WCCXGESGRGNAOM-UHFFFAOYSA-N 420.445 -0.060 30 10 HBEE C#CCNS(=O)(=O)c1ccc(C(=O)NCc2nnc3n2CCN(C)C3=O)cc1 1455373308 GPPFENYSSGBBEB-UHFFFAOYSA-N 402.436 -0.795 30 10 HBEE CNC(=O)[C@H]1CN(c2nnc(C3CC3)n2CCN/C(O)=C2/N=CC=CC2=O)CCO1 1517539834 OKQCKTFESRMHCM-QFVIEVDGSA-N 415.454 -0.367 30 10 HBEE C#CCN(CC(=O)OC(C)(C)C)C(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 1531579086 BLSZTKMKXIHIIZ-ZDUSSCGKSA-N 411.480 -0.045 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2CCCN(CC(F)(F)F)C2=O)CC1 1558075313 TUNIXFJLUSAUTI-GFCCVEGCSA-N 410.418 -0.601 30 10 HBEE Cn1ncc(I)c1CNC(=O)NCCn1cnc(C#N)n1 1680972877 IIODYKWQZFJSIZ-UHFFFAOYSA-N 400.184 -0.013 30 10 HBEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCNC(=O)CC1 1722725022 KMDNLXLWRDPEPZ-UHFFFAOYSA-N 410.500 -0.559 30 10 HBEE N#Cc1ccc(S(=O)(=O)NCC(=O)OCCn2nc3ccccn3c2=O)cc1 914615546 JQRRZMVAPVDRQG-UHFFFAOYSA-N 401.404 -0.111 30 10 HBEE C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(CC(F)(F)CO)CC1 1469595597 LDWKCXGRVPMETB-ZDUSSCGKSA-N 416.450 -0.003 30 10 HBEE C#CCN1CCN(c2nnc([C@@H]3CCOC3)n2C[C@H]2CCN(S(C)(=O)=O)C2)CC1 1507732193 UDFBSHASRKJGTB-DLBZAZTESA-N 422.555 -0.181 30 10 HBEE C=CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)C1CC1 1540070900 AWYJHMRHYVEURR-CQSZACIVSA-N 412.516 -0.241 30 10 HBEE C#CCNC(=O)CN1CCCN(S(=O)(=O)c2ccc3c(c2)C(=O)NCCO3)CC1 1654308210 DQFGMOVLGAGLLJ-UHFFFAOYSA-N 420.491 -0.745 30 10 HBEE N#Cc1ccc(CN2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)c([N+](=O)[O-])c1 1657625797 NTBZOVCUXYUSMN-MRXNPFEDSA-N 421.479 -0.113 30 10 HBEE C#CCN1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@H]2CCCN2CCCO)CC1 1690122149 IBGNLUJNADWKIH-QZTJIDSGSA-N 415.542 -0.169 30 10 HBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@](C)(C(N)=O)C1 1705534378 GZBFPQDROMHACM-KDOFPFPSSA-N 424.527 -0.274 30 10 HBEE C#CCN1CCN(c2nnc(CN3CCCC3=O)n2CCCN2CCOC2=O)CC1 1760260846 FSMXTGQBIPDQML-UHFFFAOYSA-N 415.498 -0.002 30 10 HBEE N#C[C@@]1(F)CCN(c2nnc(CN3CCCC3=O)n2CCC[C@@H]2NC(=O)NC2=O)C1 1770731935 RXBTUJYNSSBPNV-SGTLLEGYSA-N 418.433 -0.169 30 10 HBEE O=C(CNS(=O)(=O)c1ccc2c(c1)nnn2O)ON1C(=O)c2ccccc2C1=O 1772790810 XLTZBNCSYLHACA-UHFFFAOYSA-N 417.359 -0.299 30 10 HBEE CN1CCN(CCN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)S1(=O)=O 1857996587 UIPXOKBYJQCGGW-UHFFFAOYSA-N 413.525 -0.643 30 10 HBEE C=CCNC(=O)Cn1c(N2CCC(C(N)=O)CC2)nnc1[C@]1(OCC)CCOC1 1286792984 OCULKDSGCVIZDP-IBGZPJMESA-N 406.487 -0.066 30 10 HBEE CNS(=O)(=O)CCn1c(-c2ccc(C#N)cc2)nnc1N1C[C@@H]2OCO[C@@H]2C1 1503830405 JGUYLPACHQDXLN-GASCZTMLSA-N 404.452 -0.073 30 10 HBEE C#CCN(CC)c1nnc([C@@H](C)NS(C)(=O)=O)n1CCNC(=O)c1cc[nH]n1 1539344160 XEBZJWBDYVLKDI-GFCCVEGCSA-N 408.488 -0.499 30 10 HBEE C=CCNC(=O)Cn1c([C@@H]2CCCCO2)nnc1N(C)CCNS(C)(=O)=O 1540870319 KBZWTQBIRSQAIG-ZDUSSCGKSA-N 400.505 -0.193 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)CC2CN(C(=O)OC(C)(C)C)C2)CC1 1632960836 NBMQHACUQOABED-UHFFFAOYSA-N 400.501 -0.145 30 10 HBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(CNC(C)=O)cc2)CC1 1665179669 RBIMXQKBLYUOJI-UHFFFAOYSA-N 414.509 -0.903 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCCC[C@@H]2N2CCOCC2)CC1 1670176072 CCGNBLQPNHKIIG-SJORKVTESA-N 413.544 -0.575 30 10 HBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CC(=O)NC(C)C)[C@H]1CCS(=O)(=O)C1 1740615466 FJAQJJSYHQNRBA-AWEZNQCLSA-N 424.527 -0.432 30 10 HBEE Cc1ccccc1OCC(=O)N1CCN([C@H]2CCN(S(=O)(=O)CC#N)C2)CC1=O 1856855114 RJLKHIBXFJHKIU-INIZCTEOSA-N 420.491 -0.028 30 10 HBEE C=CCN1C(=O)C(=O)N(CC(=O)N[C@H]2CCN(C(=O)COc3ccccc3)C2)C1=O 512947115 IBSZNMABQQKYTR-AWEZNQCLSA-N 414.418 -0.241 30 10 HBEE C=CCNC(=O)CN1CCN(C(=O)NC[C@H]2CCC[C@]23NC(=O)N(C)C3=O)CC1 674639566 VTJRPAYUYUQHFF-KUHUBIRLSA-N 406.487 -0.664 30 10 HBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@@H](C)[C@@H](O)C1 1359292322 MZYJAVJLPZDJHI-AGIUHOORSA-N 400.505 -0.602 30 10 HBEE C#CCNC(=O)CN1CCN(C[C@@H](O)CC2(O)CCC(C(=O)OCC)CC2)CC1 1643216301 RVRWULINHVIOJX-WBTXTPOCSA-N 409.527 -0.411 30 10 HBEE C=CCCOCCn1c(-c2cnccn2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1690506646 WFBJHGVXKMXCJA-AWEZNQCLSA-N 412.454 -0.525 30 10 HBEE C=CC1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCNS(C)(=O)=O)CC1 1705781104 PMCWKGZIRUOKAM-LBPRGKRZSA-N 420.561 -0.160 30 10 HBEE C#CCN(CC#CC)c1nnc([C@H]2CCC(=O)N2)n1CCN1CCN(C(C)=O)CC1 1722397335 JDZMTYPELYRACA-GOSISDBHSA-N 411.510 -0.144 30 10 HBEE C#CCN1CCN(c2nnc(CN3CCCC3=O)n2C[C@H]2CCS(=O)(=O)C2)CC1 1722441329 PDFZGTRETKOXBE-MRXNPFEDSA-N 420.539 -0.410 30 10 HBEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CC(=O)N(C)[C@H](C)C1 1740985182 DBMGJYVLXUWXOJ-CQSZACIVSA-N 424.527 -0.218 30 10 HBEE C=CCN1C[C@H](C(=O)N2CCCN(S(=O)(=O)NCC(F)(F)F)CC2)CC1=O 1849633922 KMWJKOXMQKQLMS-GFCCVEGCSA-N 412.434 -0.048 30 10 HBEE COC(=O)[C@@H](O)CNS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282419324 ONWFPCROOXSQNR-JTQLQIEISA-N 406.291 -0.604 30 10 HBEE C[C@H]1CN(S(=O)(=O)c2nn(C)cc2B2OC(C)(C)C(C)(C)O2)CC[S@@]1=O 2282493053 RORRWEAKPYZJJR-FTJNGKRUSA-N 403.335 -0.139 30 10 HBEE CC1(C)OB(c2ccsc2S(=O)(=O)N2C[C@H](O)[C@H](O)[C@@H]2CO)OC1(C)C 2282851589 DSVFVLLQMDEIQX-SDDRHHMPSA-N 405.303 -0.866 30 10 HBEE C=CCNC(=O)CN1CCN(C(=O)NCC2(NS(C)(=O)=O)CCCCC2)CC1 604166143 UCEPZGJVKYDGRE-UHFFFAOYSA-N 415.560 -0.132 30 10 HBEE C#CCN(CC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@]1(O)CCS(=O)(=O)C1 1286446812 HXPGAEGVSNOBII-CZUORRHYSA-N 416.525 -0.811 30 10 HBEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CC[C@@H]2NC(=O)OC[C@H]2C1 1286786518 FXPFVGNBFBAUTI-KGLIPLIRSA-N 400.443 -0.085 30 10 HBEE C#CCN(CC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1)C(=O)OC(C)(C)C 1464724397 YRQRFNSOCHVCGK-GJZGRUSLSA-N 415.512 -0.529 30 10 HBEE C=CCCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1507955476 ZWKWPNIJSYRLDL-ZIAGYGMSSA-N 422.511 -0.707 30 10 HBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1C[C@@H]2CCC(=O)N[C@H]2C1 1508073933 ZQHCIHQYOVTOGK-KBPBESRZSA-N 401.471 -0.469 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cccc(N3C(=O)CCC3=O)c2)CC1 1558072767 CJYFYICIOOBFTM-UHFFFAOYSA-N 404.448 -0.435 30 10 HBEE O=C1CC[C@H](c2nnc(N3CCOCC3)n2CCN/C(O)=C2/N=CC=CC2=O)N1 1731220704 SWKPEUHXFUVEJT-UWENYHRYSA-N 401.427 -0.408 30 10 HBEE C#C[C@]1(C)CCCN1c1nnc(C(=O)NC(C)C)n1C[C@]1(O)CCS(=O)(=O)C1 1740723954 WPMRNRQCZYLGDZ-QZTJIDSGSA-N 409.512 -0.042 30 10 HBEE C=CCS(=O)(=O)CCn1c(-c2cnn(C)c2)nnc1N1CC(=O)N(C)C[C@@H]1C 1749730572 JFLSCZKJGKHAME-ZDUSSCGKSA-N 407.500 -0.054 30 10 HBEE N#CCC(=O)N1CCN([C@@H]2CCN([C@H]3CCN(CC(F)(F)F)C3=O)C2)CC1=O 1854202866 SSRPELPRFUJLNH-OLZOCXBDSA-N 401.389 -0.192 30 10 HBEE C#CCN(C(=O)NCCS(=O)(=O)NC[C@H]1CCCCO1)[C@H]1CCS(=O)(=O)C1 774214085 TYMLJYSKSWQZDE-LSDHHAIUSA-N 421.541 -0.693 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2nn(CC)cc2C(=O)OCC)CC1 1220385569 ZEJQAVNPZIMBRY-UHFFFAOYSA-N 412.472 -0.303 30 10 HBEE N#Cc1cccc(NC(=O)C2CCN(C(=O)[C@@H]3CS(=O)(=O)CC(=O)N3)CC2)c1 1358097036 KMGCWSIOFZARRW-HNNXBMFYSA-N 404.448 -0.351 30 10 HBEE C#CCNS(=O)(=O)c1cccc(C(=O)N(C)Cc2nnc3n2CCN(C)C3=O)c1 1651890413 OOCKTDTWLWOLHS-UHFFFAOYSA-N 416.463 -0.453 30 10 HBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)CCc2noc3ccccc23)CC1 1656642433 STLJTNGHTWRPTO-UHFFFAOYSA-N 412.493 -0.215 30 10 HBEE C#CCN(c1nnc(COCC)n1CCS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1689996598 KKVVFJNGYNCBGX-ZDUSSCGKSA-N 404.514 -0.514 30 10 HBEE C#CCN(CCOC)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCS(=O)(=O)CC 1690104061 LORNPXCMQZDWCW-AWEZNQCLSA-N 418.541 -0.299 30 10 HBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC[C@@H]2COCCO2)CC1 1705639547 QSJDTRMDTGRPBV-DLBZAZTESA-N 423.539 -0.259 30 10 HBEE 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C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCN(C)C(C)C)CC1 1722432228 XIMMXBYEJJZLMY-MRXNPFEDSA-N 411.576 -0.016 30 10 HBEE CNS(=O)(=O)CCn1c(Cc2csc(C)n2)nnc1N1CCO[C@@H](C#N)C1 1748296788 DLYPEFRCKLYWBZ-ZDUSSCGKSA-N 411.513 -0.088 30 10 HBEE C=CCC(C)(C)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1749363766 HNCHHHGKOLFPIM-KGLIPLIRSA-N 415.498 -0.022 30 10 HBEE C=CCOC(=O)[C@H](CSC(=O)[C@]1([C@H](O)C(C)C)NC(=O)[C@H](C)[C@@H]1O)NC(C)=O 3918762 RYUOBJYLYRDIEH-WKVRZLFISA-N 416.496 -0.637 30 10 HBEE in-vitro CCOCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2ccoc2)c1=O 727417248 ANUXNQOKGREENT-UHFFFAOYSA-N 403.460 -0.099 30 10 HBEE C=CCS(=O)(=O)CCn1c(-c2cnccn2)nnc1N1CCN2C(=O)NC[C@H]2C1 1359330712 ANFQMCXSMRGZLD-ZDUSSCGKSA-N 418.483 -0.450 30 10 HBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCSC1 1507615685 AMGRIQYQSWZQIF-BBRMVZONSA-N 415.541 -0.452 30 10 HBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC=CCC1 1595551876 XROZFLXYNPSJLF-CQSZACIVSA-N 410.500 -0.321 30 10 HBEE C[C@H](C#N)CN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cnn(C)c1 1596830510 CCCLKPWFQNXBFS-UKRRQHHQSA-N 422.515 -0.011 30 10 HBEE CN1CCN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)N1C[C@H]2CS(=O)(=O)C[C@@]2(C#N)C1 1598567903 PGANOTDLBCIXQU-PMUMKWKESA-N 412.512 -0.066 30 10 HBEE C[C@@H](NC(=O)Cn1cnnn1)C(=O)N1CCN([C@H](C#N)c2ccc(F)cc2)CC1 1628900937 ODLYPJKIRXHIEE-CZUORRHYSA-N 400.418 -0.274 30 10 HBEE COC(=O)CCN(CC#N)C(=O)[C@H](CO)NS(=O)(=O)c1ccc(Cl)cc1 1632394420 NXXURKYRGVHXRT-ZDUSSCGKSA-N 403.844 -0.106 30 10 HBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@@]1(O)CCOC1)[C@H]1CCS(=O)(=O)C1 1722367123 KPMRIYXQPINIKF-DEYYWGMASA-N 423.495 -0.993 30 10 HBEE CC(=O)NC[C@@H]1CN(c2nnc(C)n2CCN/C(O)=C2/N=CC=CC2=O)CCO1 1722843456 LQFNTIBDMNOHQP-UPTRSRDDSA-N 403.443 -0.546 30 10 HBEE C=CCNC(=O)Cn1c(C(=O)Nc2ccccn2)nnc1N1CC[C@]2(CNC(=O)C2)C1 1749651292 RQGFLPHAMVOSDE-FQEVSTJZSA-N 424.465 -0.056 30 10 HBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCN2C(=O)OC[C@@]2(C)C1 1760515524 WRZHBZVMUSBWOQ-LJQANCHMSA-N 417.470 -0.153 30 10 HBEE 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C#CCC[C@@H](O)CNC(=O)NC1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1 1673443616 SKUNRWGMGREMJM-CQSZACIVSA-N 409.464 -0.096 30 10 HBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCN(CCOC)[C@H](C)C1 1690675134 PWMCDZDYUDZEKH-MRXNPFEDSA-N 419.530 -0.140 30 10 HBEE CNS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)C[C@H](C)C#N 1711421638 GUKJXBCISYMGHZ-VXGBXAGGSA-N 404.518 -0.675 30 10 HBEE C#CCN(c1nnc(C)n1C[C@@H]1CC(=O)N(CCOC)C1)[C@H]1CCS(=O)(=O)C1 1740616776 GRDCRBMZFQNVHV-CVEARBPZSA-N 409.512 -0.292 30 10 HBEE CC1(C)OB(c2cscc2S(=O)(=O)N2C[C@@H](O)C[C@H]2C(N)=O)OC1(C)C 2282879844 ZZEIVQIHGQHNRM-ONGXEEELSA-N 402.303 -0.344 30 10 HBEE C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)NCCCN1CCCS1(=O)=O 610683727 RMRGGSUNURLWHH-CQSZACIVSA-N 407.500 -0.006 30 10 HBEE COC(=O)c1ccc(=O)n(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)n1 739837717 KCNCQFPGRRXIQA-UHFFFAOYSA-N 417.447 -0.134 30 10 HBEE C[C@@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)N1CCN(C2CC2)[C@H](C#N)C1 763044741 RFCDJLUIKCNIKI-IUODEOHRSA-N 405.480 -0.349 30 10 HBEE CC(C)(C)OC(=O)N1C[C@@H]2CS(=O)(=O)C[C@]2(C(=O)N2CCN(CC#N)CC2)C1 1444364469 YZKYCOSMYUQWFA-RDTXWAMCSA-N 412.512 -0.064 30 10 HBEE N#C[C@]12CN(C(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)C[C@H]1CS(=O)(=O)C2 1653068426 AJFDLUGCYAQWQC-IINYFYTJSA-N 403.869 -0.002 30 10 HBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@](C)(O)CCOC 1689966091 KVDCRBGFWBPJHE-PBHICJAKSA-N 415.516 -0.532 30 10 HBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CC[C@H](S(C)(=O)=O)C1 1760514363 CNXGSJCAROOMNM-ZDUSSCGKSA-N 410.500 -0.560 30 10 HBEE C#CCS(=O)(=O)CCNC(=O)c1ccccc1C(=O)N1CCN(C(C)=O)CC1 1850127098 DZQDZSWGCWEHRK-UHFFFAOYSA-N 405.476 -0.231 30 10 HBEE COC(=O)[C@H](CS(=O)(=O)N1CCN(C)[C@@H](C#N)C1)NC(=O)OCc1ccccc1 2270527256 JMRIEHVRPKCXNO-HOTGVXAUSA-N 424.479 -0.076 30 10 HBEE C=CCNC(=O)CN1CCN(CC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)CC1 27558744 RNUNMASXEMDEBF-UHFFFAOYSA-N 423.539 -0.205 30 10 HBEE CC1(C)OB(c2cnc(N3CCCC[C@@H]3CNC(=O)[C@H](O)CO)nc2)OC1(C)C 204879088 CMUSGBCQKZMQKZ-HUUCEWRRSA-N 406.292 -0.396 30 10 HBEE C[C@@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)CC3(C#N)CCC3)CC2)C[C@@H](C)O1 563483577 VXGSCFHKUCBJDB-HUUCEWRRSA-N 420.557 -0.018 30 10 HBEE C#CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)CCNS(=O)(=O)c1ccccc1 758346609 HVFNQUWYENBDHJ-CQSZACIVSA-N 420.534 -0.583 30 10 HBEE C#CCN(c1nnc(CC)n1C[C@H]1CC(=O)N(CCOC)C1)[C@@H]1CCS(=O)(=O)C1 1300497424 BEVNRTBDAPHAEY-JKSUJKDBSA-N 423.539 -0.038 30 10 HBEE N#Cc1cc2c(n(CC(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c1=O)CCC2 1559471682 AEGXQUNDMIHPDF-MRXNPFEDSA-N 404.492 -0.460 30 10 HBEE CC(C)(CNC(=O)N1C[C@H]2CS(=O)(=O)C[C@]2(C#N)C1)[C@@H]1COCC12OCCO2 1564906061 MIUCKEDSJUNJCG-ZQIUZPCESA-N 413.496 -0.018 30 10 HBEE O=C(CCC/N=C1/NS(=O)(=O)c2ccccc21)NC[C@]1(OCCO)CCOC1 1584113137 MWJAAPFFZGCYHH-GOSISDBHSA-N 411.480 -0.211 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc3c(=O)n(C)c(S)nc3c2)CC1 1588199586 UZFOAAIIQLVPPX-UHFFFAOYSA-N 421.504 -0.552 30 10 HBEE C=CCNS(=O)(=O)c1ccc(C(=O)N2CCCN(C(=O)CNC(C)=O)CC2)cc1 1642404904 GENFQWUUAFZYNF-UHFFFAOYSA-N 422.507 -0.039 30 10 HBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCOCCCO 1740550985 JYAKWARYWHIORO-LSDHHAIUSA-N 415.516 -0.532 30 10 HBEE CN(C1CN(c2nccnc2C#N)C1)[C@@H]1CCCCN(C(=O)[C@@H]2COCCO2)C1=O 1854880923 LANRRPMVNOGYFA-SJORKVTESA-N 414.466 -0.208 30 10 HBEE CN(C)[S@](=O)(=NC(=O)C(=O)NCC#N)N1CCN(C(=O)OC(C)(C)C)CC1 2174818960 GJPQPKBAYBJUGM-HHHXNRCGSA-N 402.477 -0.435 30 10 HBEE C[C@@H](NS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1)C1(O)CNC1 2282829697 ILDMQAHTRWIFSL-SNVBAGLBSA-N 403.335 -0.416 30 10 HBEE C#CCNS(=O)(=O)c1cccc(C(=O)NCC(=O)N2CCC[C@H]2C(=O)NC)c1 111019195 MBWYRAIXZGYBDX-HNNXBMFYSA-N 406.464 -0.935 30 10 HBEE CS(=O)(=O)N1CCC(CS(=O)(=O)N(CCC#N)CCN2CCOCC2)CC1 480526239 JYIAONHTGJLCID-UHFFFAOYSA-N 422.573 -0.464 30 10 HBEE COCCN(C(=O)CN1CCN(c2cccc(C#N)n2)CC1)[C@H]1CCS(=O)(=O)C1 546214905 VZWHRGPPGJTUIL-KRWDZBQOSA-N 421.523 -0.263 30 10 HBEE Cn1cc(S(=O)(=O)NN=Cc2c(Cl)nc3sccn23)c(=O)n(C)c1=O 771893155 XKLBNZCOSOBULJ-UHFFFAOYSA-N 402.845 -0.241 30 10 HBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCC[C@@H](S(C)(=O)=O)C1 1286785769 IJXLDLVFIDQKCU-CHWSQXEVSA-N 410.500 -0.455 30 10 HBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CC[C@H](NC(=O)NC2CC2)C1 1286785836 KGNAMBKFSRYHQK-KBPBESRZSA-N 416.486 -0.428 30 10 HBEE CS(=O)(=O)NCCCn1c(CN2CCCC2=O)nnc1N1CC[C@](F)(C#N)C1 1302497910 HDQXEPGMBMCDRY-INIZCTEOSA-N 413.479 -0.218 30 10 HBEE C=CCN(CC=C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)N(C)C 1359272353 QDROSQLYVPQMEW-CQSZACIVSA-N 412.516 -0.122 30 10 HBEE C[C@@H](CC(=O)N1CCS(=O)(=O)CCO1)/N=C1/NS(=O)(=O)c2ccccc21 1472396653 INTGKXBOBWEFIE-NSHDSACASA-N 401.466 -0.308 30 10 HBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCOC3)n2CCS(=O)(=O)NC)CC1 1507739161 NUDLYJOVCHNSBY-HNNXBMFYSA-N 424.527 -0.703 30 10 HBEE C=C1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCNS(C)(=O)=O)CC1 1507884311 GLUCHDDZVUWLDQ-ZDUSSCGKSA-N 403.530 -0.114 30 10 HBEE C=CCNC(=O)Cn1c(-c2noc3c2COCC3)nnc1N1CC(=O)N(C)C[C@H]1C 1508088477 SFSWDJRKDIVZPO-GFCCVEGCSA-N 415.454 -0.025 30 10 HBEE 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CC1(C)OB(c2cc(C(=O)N[C@@H]3COC[C@@H]3S(C)(=O)=O)ns2)OC1(C)C 2282003139 XXFWGEZRKBCSOX-MNOVXSKESA-N 402.303 -0.016 30 10 HBEE Cc1nc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)c(B2OC(C)(C)C(C)(C)O2)s1 2282521184 WDYWVOBLUALKRB-NXEZZACHSA-N 402.303 -0.362 30 10 HBEE C[C@@H](CNS(=O)(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1)S(N)(=O)=O 2282830646 XSHHNJFIXITQAD-JTQLQIEISA-N 405.307 -0.664 30 10 HBEE CC(C)N(c1ncc(B2OC(C)(C)C(C)(C)O2)cn1)[C@@H]1CCN(C(=O)[C@@H](O)CO)C1 208086431 WCVCXTBFYXVHAR-CVEARBPZSA-N 420.319 -0.055 30 10 HBEE N#Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@@H](C(=O)N3CCOCC3)C2)cc1 591483865 UAGLYJZIBDYIFW-MRXNPFEDSA-N 420.491 -0.066 30 10 HBEE C#CCN(CC(=O)N(CCCC)[C@@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 731212928 NXDOVIQAKFZLBP-JKSUJKDBSA-N 404.554 -0.076 30 10 HBEE C=CCS(=O)(=O)CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@H]1CCS(=O)(=O)C1 783618059 KINVPAAVRBAATC-RRFJBIMHSA-N 420.553 -0.187 30 10 HBEE CN(CC(N)=O)C(=O)c1cccc(NC(=O)C(=O)N2CCN(C3CC3)[C@H](C#N)C2)c1 792984671 JQLGTJPJMMNLNE-MRXNPFEDSA-N 412.450 -0.619 30 10 HBEE CS(=O)(=O)NC[C@@H]1COCCN1CC(=O)Nc1c(C#N)cnn1-c1ccccc1 1175080406 WHXOGEKXIWPZOH-MRXNPFEDSA-N 418.479 -0.068 30 10 HBEE COCCn1cc(N2C[C@H](C(=O)N3C[C@H]4CS(=O)(=O)C[C@]4(C#N)C3)CC2=O)cn1 1536180874 YJAVQIUWNWHRME-GLJUWKHASA-N 421.479 -0.721 30 10 HBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCC(S(=O)(=O)CC)CC1 1540869850 YRYFYVXPMKMXHP-CQSZACIVSA-N 424.527 -0.065 30 10 HBEE C=CCN1C(=O)C(=O)N(CC(=O)N2CCCN(C3CCN(CC)CC3)CC2)C1=O 1570442472 UVMRTDLFWLLHCH-UHFFFAOYSA-N 405.499 -0.018 30 10 HBEE CNS(=O)(=O)CCn1c([C@H](C)OCCOC)nnc1N1CC[C@@](F)(C#N)C1 1697021026 QDYOXPXDURYGJN-SWLSCSKDSA-N 404.468 -0.007 30 10 HBEE C=CCNC(=O)Cn1c([C@@H]2CCOC2)nnc1N1CCN(CC(=O)NC(C)C)CC1 1722698101 BXFJVFGAFQWDBL-MRXNPFEDSA-N 419.530 -0.269 30 10 HBEE C#CCCCn1c([C@H]2OCC[C@H]2COC)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1748765357 DLDZEBXUOCIDKS-XHSDSOJGSA-N 416.482 -0.438 30 10 HBEE C=CCCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@H](C(=O)NC)C1 1760433293 RERCIBBXFWHYFQ-CHWSQXEVSA-N 400.505 -0.194 30 10 HBEE COC(=O)[C@@H](CS(=O)(=O)N1CCNC[C@@H]1C#N)NC(=O)OCc1ccccc1 2258159778 ZDBUABBKXYCJAH-LSDHHAIUSA-N 410.452 -0.418 30 10 HBEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N1CCSC[C@H]1CO 2282415304 GDSYFJPDYBVNOF-SNVBAGLBSA-N 404.323 -0.787 30 10 HBEE O=S(=O)(O)ON=C(CCc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 255202364 CKIJIGYDFNXSET-LFHLZQBKSA-N 423.465 -0.715 30 10 HBEE in-vitro Cc1ncc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)cc1C#N 489247439 FRPPOSBGBFARKF-GJZGRUSLSA-N 400.482 -0.962 30 10 HBEE C=CCNC(=O)CN1CCN(C(=O)CCc2ccc(S(=O)(=O)NC)cc2)CC1 515747500 PFNXYWCYMIWPRE-UHFFFAOYSA-N 408.524 -0.026 30 10 HBEE C#CCN1CCN(c2nnc(-c3ccc[nH]3)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1 1286477160 PYBRVBJHVIJYQS-SFHVURJKSA-N 404.496 -0.422 30 10 HBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)OC[C@@H]2C1 1286776418 YDLNNGORVRIETJ-STQMWFEESA-N 412.472 -0.562 30 10 HBEE COC(=O)[C@]1(N2CCN(CC(=O)N3CCN([C@H](C#N)C(C)C)CC3)CC2)CCOC1 1307944239 GMDFIMSOVCMJPX-NQIIRXRSSA-N 421.542 -0.372 30 10 HBEE C=CCNC(=O)Cn1c(C(=O)NC(CC)CC)nnc1N1CCO[C@H](C(=O)NC)C1 1359291046 CISRWPXWDQWSIP-AWEZNQCLSA-N 421.502 -0.550 30 10 HBEE C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)NCC1(S(=O)(=O)N(C)C)CC1 1479333573 ZILQDCFDPMNZOG-ZDUSSCGKSA-N 407.500 -0.008 30 10 HBEE CO[C@H]1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCN/C(O)=C2\N=CC=CC2=O)C1 1555782668 VWZSETCGMCXPHA-USHDUVECSA-N 415.454 -0.019 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ncc(CC(=O)OCC)s2)CC1 1562951099 IEBWMSIKNYQRCC-UHFFFAOYSA-N 415.497 -0.134 30 10 HBEE C#C[C@H](C)N(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@]1(O)CCS(=O)(=O)C1 1760116728 JJHMXLCWDGWBFJ-HEHGZKQESA-N 416.525 -0.812 30 10 HBEE CN(CCS(N)(=O)=O)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2267367052 ODCRFVGJESXQHB-UHFFFAOYSA-N 410.348 -0.044 30 10 HBEE C#CCNS(=O)(=O)c1cccc(C(=O)NCC(=O)N2CCC[C@@H]2C(=O)NC)c1 111019197 MBWYRAIXZGYBDX-OAHLLOKOSA-N 406.464 -0.935 30 10 HBEE CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)Cc1nnnn1C 466481301 HQOBMCWQNYVBKT-UHFFFAOYSA-N 418.483 -0.953 30 10 HBEE CCCn1cc(C=c2sc(=C(C#N)C(=O)N3CCN(CC)CC3)n(C)c2=O)cn1 735068448 BFQDUEPEFUPHHM-UHFFFAOYSA-N 414.535 -0.280 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)COc2ccc([N+](=O)[O-])c(F)c2)CC1 1152967492 JAXZPMJIIXTCJE-UHFFFAOYSA-N 400.388 -0.276 30 10 HBEE N#Cc1ccc(CS(=O)(=O)CC(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)cc1 1179653471 ZGJZVWRTLVUKGM-DOTOQJQBSA-N 407.473 -0.130 30 10 HBEE N#Cc1ccc(F)c(C(=O)N2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)c1 1441792556 AVKWPYDMFHKMMN-ZDUSSCGKSA-N 415.468 -0.028 30 10 HBEE C#CCCCn1c([C@@H](C)OCCOC)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1539095453 CZKUCNLVBQGIPL-HUUCEWRRSA-N 404.471 -0.438 30 10 HBEE N#Cc1ccc(CS(=O)(=O)CC(=O)NC[C@]23COCCN2C(=O)COC3)cc1 1587489410 IHXUTZRIPANSFR-GOSISDBHSA-N 407.448 -0.783 30 10 HBEE C=CCNC(=O)c1cccc(S(=O)(=O)NCc2cn(CCOC)c(=O)nc2O)c1 1622678052 GIRRGOGFQSJTIZ-UHFFFAOYSA-N 422.463 -0.010 30 10 HBEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CCN(c2cnccn2)CC1 1690659487 UTVOBFYXDQNUTJ-UHFFFAOYSA-N 413.486 -0.165 30 10 HBEE C#CCN(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCN1CCCS1(=O)=O 1722350444 AINIGZNPRSPONH-ZDUSSCGKSA-N 401.514 -0.715 30 10 HBEE C=CCCOCC(=O)N1CCN(C(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@@H]32)[C@@H]2CS(=O)(=O)C[C@@H]21 1740256783 FYDNTBGOLHQVLK-DDVYYSQMSA-N 424.519 -0.161 30 10 HBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCC[C@@H](NC(C)=O)C1 1740990861 HXPTZXONHVGSGX-HUUCEWRRSA-N 424.527 -0.065 30 10 HBEE C#CCN(c1nnc(-c2cnccn2)n1CC(=O)NC(C)C)[C@@H]1CCS(=O)(=O)C1 1748812103 PWRQNXNNSDEFLB-CQSZACIVSA-N 417.495 -0.114 30 10 HBEE CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C/CO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 257513531 PMGQCIZHFNQTAO-UQCPQXNWSA-N 412.479 -0.018 30 10 HBEE endogenous,in-man C[C@H](NS(=O)(=O)c1cnn(C)c1)C(=O)N1CCN(c2ncccc2C#N)CC1 445758530 KISPRUSLXSYYNG-ZDUSSCGKSA-N 403.468 -0.298 30 10 HBEE N#C[C@H]1CN(C(=O)C(=O)Nc2cccc(CN3C(=O)CNC3=O)c2)CCN1C1CC1 746796877 PEHJBPFDUSELSB-INIZCTEOSA-N 410.434 -0.124 30 10 HBEE C[C@@H](C(=O)N(CCCN1CCOCC1)[C@H]1CCS(=O)(=O)C1)n1cnc(C#N)n1 1322576158 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HBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc3c(c2)C(=O)N(CC=C)C3=O)CC1 1471450539 DKPUXSAAEAZBCN-UHFFFAOYSA-N 416.459 -0.306 30 10 HBEE C#CCN(CCOC)c1nnc([C@@H]2CCC(=O)N2)n1CC(=O)NCC(F)(F)F 1507713152 YZUMUBNYGYQTNG-NSHDSACASA-N 402.377 -0.006 30 10 HBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@]2(CCOC2)C1 1508071965 CHWGTRIPOCNNOA-DYVFJYSZSA-N 412.516 -0.193 30 10 HBEE C#CCN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCNC(=O)c2cc[nH]n2)CC1 1588806127 HIUIIUFXMWHDSW-AWEZNQCLSA-N 411.470 -0.863 30 10 HBEE C#CCN1CCN(c2nnc([C@H]3OCC[C@H]3COC)n2Cc2nncn2C)CC1 1588876721 GWEPPFVUMCYEAM-RDJZCZTQSA-N 400.487 -0.066 30 10 HBEE COCCn1cc(N2C[C@H](C(=O)N(CCC#N)CCN3CCOCC3)CC2=O)cn1 1598065234 AVPVNUQMNCLAMH-QGZVFWFLSA-N 418.498 -0.043 30 10 HBEE C#CCN(C(=O)Nc1ccc2c(=O)n(C)c(=O)n(C)c2c1)[C@@H]1CCS(=O)(=O)C1 1627566510 LCUJTFHVNHYBQL-CYBMUJFWSA-N 404.448 -0.109 30 10 HBEE C#CCN(c1nnc([C@H]2CCCOC2)n1Cc1nncn1C)[C@H]1CCS(=O)(=O)C1 1689989362 DVWUVHWTXVGGRG-GJZGRUSLSA-N 419.511 -0.024 30 10 HBEE 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CS(=O)(=O)N1CCN(CC(=O)NS(=O)(=O)Cc2ccccc2C#N)CC1 778600118 LFHCIZZXLQWKDD-UHFFFAOYSA-N 400.482 -0.919 30 10 HBEE C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCN(CC(F)(F)F)C(=O)C2)c1=O 795730784 PVHFMWGTIVYDSU-UHFFFAOYSA-N 403.361 -0.792 30 10 HBEE C#CCNC(=O)CC(=O)N1CCO[C@]2(CCN(C(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)C2)C1 1335194193 MJHNFHKKPREVMJ-QJDWIYHFSA-N 401.463 -0.621 30 10 HBEE C#CCN(CC#CC)c1nnc([C@H](C)NS(C)(=O)=O)n1CC1(O)CCOCC1 1358984770 GMCGPWUTSNWBEF-HNNXBMFYSA-N 409.512 -0.107 30 10 HBEE C=CCN(CCOC)c1nnc(-c2cnccn2)n1C[C@@]1(O)CCS(=O)(=O)C1 1359280084 DBXRIGGCYPQZQU-KRWDZBQOSA-N 408.484 -0.077 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)Cc2ccccc2N2CCCC2=O)CC1 1471451153 OPWZGBYEBAKTPT-UHFFFAOYSA-N 404.492 -0.032 30 10 HBEE C=CCN1C(=O)C(=O)N(CC(=O)NC2CCN(CC(=O)OC(C)(C)C)CC2)C1=O 1535343430 BQDIZPAJQRKOEC-UHFFFAOYSA-N 408.455 -0.115 30 10 HBEE C#CCNC(=O)C1CCN(C(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)CC1 1538195492 JJXXJTZRFYUCOF-CQSZACIVSA-N 408.480 -0.860 30 10 HBEE 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CC1(C)OB(c2scnc2CS(=O)(=O)N[C@H]2CCOC[C@@H]2N)OC1(C)C 2282490347 HDOXIMYQXYCPNV-QWRGUYRKSA-N 403.335 -0.022 30 10 HBEE CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(C(=O)CC#N)CC2)cc1 503625752 DKYGQLLNUBLKQH-UHFFFAOYSA-N 421.479 -0.150 30 10 HBEE N#Cc1cc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)ccc1F 522893259 FJGQXYILNOFDBW-LSDHHAIUSA-N 403.457 -0.527 30 10 HBEE CC(C)C(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1CCN1CCOCC1 614910710 AJSRSXKCBPPDAA-UHFFFAOYSA-N 415.519 -0.296 30 10 HBEE C#CCN1CCN(C(=O)CN2CCN(c3ccccc3S(N)(=O)=O)CC2)CC1 785509321 YCBYWFUEXSCEAA-UHFFFAOYSA-N 405.524 -0.767 30 10 HBEE C=CCNS(=O)(=O)c1cc(C(=O)N[C@H]2CS(=O)(=O)C[C@@H]2OC)ccc1F 1131003218 HCAPENITWSOXLN-STQMWFEESA-N 406.457 -0.168 30 10 HBEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCC[C@H](S(C)(=O)=O)C1 1286787563 WOZLPMMVJGTKQU-AWEZNQCLSA-N 407.500 -0.006 30 10 HBEE Cc1nn(C)c(N2CCN(C(=O)NC[C@@]34COCCN3C(=O)COC4)CC2)c1C#N 1313165604 CITYCLPIUMLUPK-IBGZPJMESA-N 417.470 -0.940 30 10 HBEE C#CCNS(=O)(=O)c1ccc(C(=O)NCC(=O)NCCN2CCCCC2)cc1 1624095297 KUYAZXIDSDVPSC-UHFFFAOYSA-N 406.508 -0.070 30 10 HBEE C#CCNS(=O)(=O)c1ccc(C(=O)NN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3O2)cc1 1644213321 FAWFFEUEUKYDSJ-KBUPBQIOSA-N 401.400 -0.819 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCOCC(F)(F)C(F)F)CC1 1672408626 GNMYNTCWEKNGGK-UHFFFAOYSA-N 404.386 -0.302 30 10 HBEE N#Cc1ccc(N2CCC[C@H](NC(=O)N3CCN4[C@@H](CNS4(=O)=O)C3)C2=O)cc1 1686084477 NFRBKCHEOXJCCC-HOTGVXAUSA-N 418.479 -0.403 30 10 HBEE C#C[C@@H](C)N(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCCNS(=O)(=O)CC 1740548598 BKBHSQDBASGOCC-ZIAGYGMSSA-N 417.557 -0.033 30 10 HBEE C#CCN(c1nnc([C@@H]2CCOC2)n1Cc1cnnn1C)[C@H]1CCS(=O)(=O)C1 1748817753 PTFJVSUVBPRMBW-KGLIPLIRSA-N 405.484 -0.415 30 10 HBEE C=CCO[C@H]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC(=O)N(C)C)C1 1749698990 YHURUSNNUJQXLO-STQMWFEESA-N 400.505 -0.242 30 10 HBEE CC1(C)OB(c2scnc2CS(=O)(=O)N[C@H]2COC[C@@H]2CO)OC1(C)C 2282495093 HNZJWVCHAONSAP-QWRGUYRKSA-N 404.319 -0.131 30 10 HBEE CNCC[S@@](C)(=O)=NS(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)nnn1C 2282832507 AETJYZOUEJQJOP-RUZDIDTESA-N 407.327 -0.880 30 10 HBEE N#Cc1cccc(N2CCN(CC(=O)NC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)n1 546917025 NJGIEGCGVXIQII-AWEZNQCLSA-N 406.468 -0.912 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2C[C@H]3CC[C@H]2N(C(=O)OC)C3)CC1 1312899738 DYMCMIBUVAOWFA-RBSFLKMASA-N 413.500 -0.600 30 10 HBEE C=C(CO)C(=O)N1CCN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2C)CC1 1441647746 IDDLDMNMGRDDHF-UHFFFAOYSA-N 402.494 -0.220 30 10 HBEE Cc1c(C#N)c(=O)n(Cc2c(I)cnn2C)c(=O)n1CCO 1459242973 SFAOUCLLPXSBIX-UHFFFAOYSA-N 415.191 -0.431 30 10 HBEE C#C[C@@H](CO)NC(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c1ccccc1C(F)(F)F 1468478358 MRIGANMDZSINFR-CMPLNLGQSA-N 421.397 -0.272 30 10 HBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@H](C(=O)NC)C1 1508058461 AYTHUTYABHIQMF-UONOGXRCSA-N 412.516 -0.241 30 10 HBEE C=CCNC(=O)Cn1c(COCC)nnc1N1CCN(CC(=O)N2CCCC2)CC1 1540875537 OYWYQEXMCWSTBH-UHFFFAOYSA-N 419.530 -0.139 30 10 HBEE N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@]3(CO)COCCN3)CC2)cc1 1587408927 HWFJADATLZVVRR-IBGZPJMESA-N 422.507 -0.574 30 10 HBEE C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C)C(=O)C1 1588985356 RBPUADFGOAFIGD-LBPRGKRZSA-N 400.530 -0.467 30 10 HBEE C=CCNC(=O)Cn1c(Cn2nc(C)cc2C)nnc1N1CCN2CCOC[C@@H]2C1 1595569378 GFUZFGJZVQBHKQ-KRWDZBQOSA-N 414.514 -0.037 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCN(C3CCCCC3)C2=O)CC1 1682898988 JOCXFGHMSUNCGH-MRXNPFEDSA-N 411.528 -0.285 30 10 HBEE C=CCC(C)(C)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1749363767 HNCHHHGKOLFPIM-UONOGXRCSA-N 415.498 -0.022 30 10 HBEE CC(C)(C)OC(=O)C[C@@](C)(C#N)C(=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1 505753605 VSRZZTYCIKASSH-FQEVSTJZSA-N 422.482 -0.222 30 10 HBEE CC(=O)N=C1C=CC(=NC(=O)C[C@H]2OCCN(CC3=C(O)ONN3C)C2=O)C=C1 585673279 DEGRXYNRBOEZEB-OAHLLOKOSA-N 403.395 -0.206 30 10 HBEE C=CCNS(=O)(=O)c1cc(C(=O)N2CCC(NS(N)(=O)=O)CC2)ccc1F 1151091019 KSUBTZZTKUYRNJ-UHFFFAOYSA-N 420.488 -0.312 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(-c3cnn(C)c3)nn2)CC1 1204387826 VDMLVYSZIGZLML-UHFFFAOYSA-N 404.456 -0.506 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2C[C@@H](C)N(c3ccccc3)C2=O)CC1 1228973392 KUVCKOZUYOPHSM-WBVHZDCISA-N 419.507 -0.025 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H](n2cncn2)C(F)(F)F)CC1 1254162662 QAPZWSLFWAEISF-LLVKDONJSA-N 409.394 -0.824 30 10 HBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@H](COC)OC)CC1 1286472831 VVZHDBHNYGHCEB-HUUCEWRRSA-N 414.532 -0.695 30 10 HBEE C#CCSCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@](C)(C(N)=O)C1 1286495779 FGTMWAJNCKUCCX-WBMJQRKESA-N 414.557 -0.044 30 10 HBEE C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC2(CC1)C[C@@H](O)CNC2=O 1558049778 RJGBVTBVPZUVMG-DZGCQCFKSA-N 420.491 -0.285 30 10 HBEE N#Cc1ccc(CN2CC[C@@H](NC(=O)N3CCN4[C@H](CNS4(=O)=O)C3)C2=O)cc1 1686341495 KSTYJTHUAZWITB-HZPDHXFCSA-N 418.479 -0.797 30 10 HBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN2C(=O)OC[C@@H]2C1 1705934701 UZHCAEWDPZKBFB-QWHCGFSZSA-N 424.483 -0.529 30 10 HBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)C1CC1 1740611310 ZTTOSRIFVZVWBF-CQSZACIVSA-N 410.500 -0.793 30 10 HBEE C=C1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC(=O)N(C)C)CC1 1740824948 GHTYYFONCOSWDK-CQSZACIVSA-N 412.516 -0.144 30 10 HBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCOCCCO)CC1 1748989191 HUUPTQBSPHAPKK-MRXNPFEDSA-N 411.528 -0.666 30 10 HBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1C[C@@H](N2CCOCC2)[C@H](C)C1 1749666098 HDQFBBUSXSFGNB-OWCLPIDISA-N 417.514 -0.312 30 10 HBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@]2(CNC(=O)C2)C1 1760521931 HTJLOGZNLWLZTI-UGSOOPFHSA-N 422.511 -0.801 30 10 HBEE C=CCS(=O)(=O)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@H](C)C1 1760549115 WUZAPORUVBXXQS-QWHCGFSZSA-N 421.545 -0.286 30 10 HBEE N#CCS(=O)(=O)N1CC[C@@H](N2CCN(C(=O)Cc3ccccc3F)C(=O)C2)C1 1856851058 UYMMMKRLODWWAH-OAHLLOKOSA-N 408.455 -0.033 30 10 HBEE COc1nnc(NS(=O)(=O)c2c(B3OC(C)(C)C(C)(C)O3)nnn2C)s1 2282325746 JDQOWCJHRXAOSW-UHFFFAOYSA-N 402.267 -0.225 30 10 HBEE COc1ccc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)c(OC)c1 8439635 ZAUPBWXZGYQUNA-UHFFFAOYSA-N 402.411 -0.111 30 10 HBEE C=CCN1C(=O)C(=O)N(CC(=O)NC[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2O)C1=O 801127211 RUMSQSILCZGBNV-NWDGAFQWSA-N 410.427 -0.693 30 10 HBEE COc1ccc(CC(=O)N[C@H]2CCN(O)C2=O)cc1S(=O)(=O)N1CCOCC1 820186081 UTAQCFDVJYHAKQ-ZDUSSCGKSA-N 413.452 -0.635 30 10 HBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccn(C)n1 1286447585 MPHNZDKPXGNRQH-HNNXBMFYSA-N 407.500 -0.148 30 10 HBEE C=CCS(=O)(=O)CCn1c(COCC)nnc1N1CCO[C@H](C(=O)NC)C1 1286824483 YWAICLLUPYMLCH-ZDUSSCGKSA-N 401.489 -0.633 30 10 HBEE CNS(=O)(=O)[C@H]1CCN(C(=O)CC[C@H]2NC(=O)N(c3ccc(C#N)cc3)C2=O)C1 1295353837 ZEKJGTHUAUFKHS-LSDHHAIUSA-N 419.463 -0.087 30 10 HBEE C#CCNS(=O)(=O)c1cccc(C(=O)N2CCO[C@@]3(CCS(=O)(=O)C3)C2)c1 1299890991 GSWCQQSZJMHUBA-KRWDZBQOSA-N 412.489 -0.372 30 10 HBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@]2(O)CCN(C)C2)CC1 1359035945 JCVXZHFDPMQCRG-LPHOPBHVSA-N 422.555 -0.998 30 10 HBEE CCCNC(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C#N)C1 1515071825 FSKLYCANKPMOFT-ZIAGYGMSSA-N 410.500 -0.175 30 10 HBEE C#CCN(c1nnc(CC)n1CCN1CCN(C(C)=O)CC1)[C@@H]1CCS(=O)(=O)C1 1539219888 OCONJKFUPGNNIY-QGZVFWFLSA-N 422.555 -0.369 30 10 HBEE N#C[C@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCNC(=O)C2CC2)CCO1 1555992757 BFCXOAXYNVECGX-KGLIPLIRSA-N 408.484 -0.565 30 10 HBEE CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)CNS(=O)(=O)N(C)C)c1 1596359452 STRKNITUNUEEGR-JXAWBTAJSA-N 417.513 -0.166 30 10 HBEE C=CCNC(=O)Cn1c([C@@H]2CCOC2)nnc1N1CCN(c2cnn(C)c2)C(=O)C1 1690671399 VJIKSHOULZZRLO-CQSZACIVSA-N 414.470 -0.329 30 10 HBEE C#CCN(CC)c1nnc(-c2ccc(-n3cnnn3)cc2)n1CCS(=O)(=O)NC 1705608502 UNTRJPYUZZRVLK-UHFFFAOYSA-N 415.483 -0.071 30 10 HBEE C=CCNC(=O)Cn1c([C@H]2OCC[C@H]2COC)nnc1N1CCO[C@@H](C(=O)NC)C1 1740965074 CXGZUVRBUVTIEH-LZWOXQAQSA-N 422.486 -0.745 30 10 HBEE CN(C1CN(c2nccnc2C#N)C1)[C@@H]1CCCN(C(=O)[C@@H]2COCCO2)C1=O 1854289747 BLZOPGGQGVOPJU-CVEARBPZSA-N 400.439 -0.598 30 10 HBEE CC1(C)OB(c2csnc2C(=O)N[C@@H]2CNC[C@@H]2S(C)(=O)=O)OC1(C)C 2282540164 FSPQQDLOKJTHAE-MNOVXSKESA-N 401.319 -0.443 30 10 HBEE CC1(C)OB(c2ccsc2S(=O)(=O)NCC2(O)CS(=O)(=O)C2)OC1(C)C 2283091727 YEBWIINEIWQMPQ-UHFFFAOYSA-N 423.343 -0.515 30 10 HBEE C[C@H](CC[C@H]1C(C(=O)O)=CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 100070236 HFYDDOQMBZTGBR-BJASGNCXSA-N 402.440 -0.402 30 10 HBEE biogenic Nc1nc(O)c2nc(N/N=C/c3ccccc3)n([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1 253498327 HELOVHZIIJLKJA-ZERYCQNMSA-N 401.383 -0.828 30 10 HBEE biogenic C#CCNC(=O)CN1CCCN(C(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)CC1 729281572 HUGMLFUEYZPPQB-UHFFFAOYSA-N 417.510 -0.133 30 10 HBEE Cc1[nH]nc(C(=O)NCCn2cc(C#N)c(O)nc2=O)c1I 1301213484 QBDHPMQCPOHPQK-UHFFFAOYSA-N 414.163 -0.113 30 10 HBEE N#Cc1cn(CCO)c(=O)n(CC(=O)NCCc2ccc(OC(F)F)cc2)c1=O 1459184858 JWAJPZBXWNGOFF-UHFFFAOYSA-N 408.361 -0.166 30 10 HBEE CS(=O)(=O)NCCCn1c(CN2CCCC2=O)nnc1N1CCO[C@H](C#N)C1 1505147797 VAOOZXMQDGCQOL-CYBMUJFWSA-N 411.488 -0.931 30 10 HBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(CC)[C@@H](C)C1 1540863399 VTGVULMBMPCCJG-UONOGXRCSA-N 413.548 -0.279 30 10 HBEE O=C(CC/N=C1/NS(=O)(=O)c2ccccc21)N1CCC2(CC1)C[C@@H](O)CNC2=O 1636318302 WUPAAXHBUNZHNH-CYBMUJFWSA-N 420.491 -0.395 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc(S(=O)(=O)CC)ccc2F)CC1 1636475457 JBOPMKRYAGDXQR-UHFFFAOYSA-N 417.484 -0.155 30 10 HBEE CCOC(=O)CON=C(C(=O)N1CCN(S(C)(=O)=O)[C@H](C)C1)c1cc[nH]n1 1641450228 WVGOOQIJALJNQH-LLVKDONJSA-N 401.445 -0.814 30 10 HBEE C#CCNC(=O)C1CCN(C(=O)NCC(=O)NCC(=O)NCc2ccccc2)CC1 1684009783 WCCGZMUHJFSKGU-UHFFFAOYSA-N 413.478 -0.410 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H](c2nccn2C)C(F)(F)F)CC1 1687879934 VXCCLJDJGNSVPV-NSHDSACASA-N 408.406 -0.182 30 10 HBEE C=CCNC(=O)Cn1c([C@H]2CCCOC2)nnc1N1CCO[C@@H](CNC(C)=O)C1 1690671434 WAQQIUSVZHEEQZ-HOTGVXAUSA-N 406.487 -0.184 30 10 HBEE C#CCN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCN2CCCS2(=O)=O)CC1 1722436274 BRXPFOUYLDFAFX-HNNXBMFYSA-N 421.527 -0.980 30 10 HBEE C=CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC(NS(C)(=O)=O)CC1 1722682735 FEESGPNWAWLVCM-NSHDSACASA-N 406.534 -0.408 30 10 HBEE C#CCN(CC#C)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@H](C)N1CCOCC1 1740630443 ICZBDWKSWHDGGP-CVEARBPZSA-N 408.528 -0.318 30 10 HBEE C#C[C@@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cnnn1C 1760115605 AJYFSOPOALMUSS-OCCSQVGLSA-N 408.488 -0.754 30 10 HBEE C=CCNC(=O)Cn1c(N2CCN3C(=O)NC[C@H]3C2)nnc1[C@@]1(OCC)CCOC1 1760528558 GRGWBQCFTGIMGI-IFXJQAMLSA-N 419.486 -0.554 30 10 HBEE C=CCN1C[C@H](C(=O)N2CCN([C@H](C(C)=O)C(=O)N(C)C)C(C)(C)C2=O)CC1=O 1854439437 LHFNWSQVTCCPIN-GDBMZVCRSA-N 406.483 -0.484 30 10 HBEE COC(=O)[C@H](CS(=O)(=O)N1CCN(C)[C@H](C#N)C1)NC(=O)OCc1ccccc1 2270527254 JMRIEHVRPKCXNO-CVEARBPZSA-N 424.479 -0.076 30 10 HBEE CN(C1CS(=O)(=O)C1)S(=O)(=O)c1nn(C)cc1B1OC(C)(C)C(C)(C)O1 2282832880 CTRWPWWLZBGIFI-UHFFFAOYSA-N 405.307 -0.863 30 10 HBEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@@H]3CCO[C@H]3C(N)=O)s2)OC1(C)C 2282855867 KHXLBXLHWIWFJJ-BXKDBHETSA-N 402.303 -0.032 30 10 HBEE C=CCN1C(=O)C(=O)N(CC(=O)NCc2cnc(N3CCOCC3)c(F)c2)C1=O 462584299 YUYMWALJKMHLAX-UHFFFAOYSA-N 405.386 -0.350 30 10 HBEE CNC(=O)[C@@H](CNC(=O)Cn1cc(C#N)c(O)nc1=O)Cc1ccc(F)cc1C 1163144869 GQLMJTOMECDYFZ-CYBMUJFWSA-N 401.398 -0.011 30 10 HBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(C)=O)C[C@@H]1C 1301585186 IAOPYZHHERJARL-ZFWWWQNUSA-N 424.527 -0.113 30 10 HBEE CC(C)C(=O)NCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C#N)C1 1359641036 DXQPAHNWUQOZOE-UONOGXRCSA-N 410.500 -0.319 30 10 HBEE C#CCN(CC#CC)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@]1(O)CCN(C)C1 1539295988 IWNVWCHGIVVJOD-QAPCUYQASA-N 408.528 -0.582 30 10 HBEE O=C(CC/N=C1/NS(=O)(=O)c2ccccc21)NC[C@@]12COCCN1C(=O)OC2 1632440755 UEQATGCNOVIVHQ-KRWDZBQOSA-N 408.436 -0.547 30 10 HBEE C#CCN(c1nnc(CC)n1CC1(C(N)=O)CCOCC1)[C@H]1CCS(=O)(=O)C1 1689993201 XONOZIMLDSMPPQ-AWEZNQCLSA-N 409.512 -0.251 30 10 HBEE CNS(=O)(=O)C1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282334415 AULRWEZVEKAIGE-UHFFFAOYSA-N 422.359 -0.031 30 10 HBEE CS(=O)(=O)N1CC[C@@H](COC(=O)CNS(=O)(=O)c2cccc(C#N)c2)C1 801190575 COCVLSSMUZBIGE-CYBMUJFWSA-N 401.466 -0.339 30 10 HBEE C=CCNC(=O)Cn1c([C@H]2OCC[C@H]2COC)nnc1N1CC(=O)N(C)[C@H](C)C1 1286793273 BQDYPBKFGXLAHU-KEYYUXOJSA-N 406.487 -0.029 30 10 HBEE CC(C)NC(=O)c1nnc(N2CCO[C@H](C#N)C2)n1C[C@@H]1CCCS(=O)(=O)C1 1360247540 BDVHQFRLGCLDRM-UONOGXRCSA-N 410.500 -0.030 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(C[C@@H]3CC(=O)NC3=O)cc2)CC1 1455115041 KSPDYTLXTZYMOA-MRXNPFEDSA-N 418.475 -0.883 30 10 HBEE N#Cc1cnn(-c2ccccc2)c1NC(=O)CN1CCN2[C@H](CNS2(=O)=O)C1 1460840378 YLVGTQSQHCKWPV-OAHLLOKOSA-N 401.452 -0.483 30 10 HBEE COC(=O)[C@@H](CC1OCCO1)NC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21 1471382161 GDMBAXCWFQWEMB-GFCCVEGCSA-N 411.436 -0.464 30 10 HBEE C#CCN(CC#C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1Cc1nnnn1CC1CC1 1507653984 UKWVLNCXOGAAJU-OAHLLOKOSA-N 414.495 -0.302 30 10 HBEE C#CCNC(=O)CN1CCCN(C(=O)CC2(NC(=O)OC(C)(C)C)COC2)CC1 1542894807 MVSAKVWXCZNNBQ-UHFFFAOYSA-N 408.499 -0.046 30 10 HBEE N#CCc1ccsc1C(=O)N1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1 1634307115 MJFJBMFJDXDPHD-AWEZNQCLSA-N 410.521 -0.125 30 10 HBEE CC(C)NC(=O)CNS(=O)(=O)CCC(=O)N(C)C[C@H](O)c1cccc(C#N)c1 1639962943 RVPSDLGWSJDKLM-INIZCTEOSA-N 410.496 -0.116 30 10 HBEE C=CCNS(=O)(=O)c1cc(C(=O)NC[C@@]2(O)CCS(=O)(=O)C2)ccc1F 1640824990 LBNLLVGLGKLLTH-HNNXBMFYSA-N 406.457 -0.431 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)CCn2c(=O)n(C)c3ccccc32)CC1 1650846279 PUYBRGKFYGMDBX-UHFFFAOYSA-N 405.480 -0.658 30 10 HBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C2CC2)C(=O)C1 1740960208 NHLQFDGXKQIGNH-ZDUSSCGKSA-N 422.511 -0.707 30 10 HBEE COCCN(CC(=O)N1CC[C@@H](N2CCC3(CC2)C[C@H]3C#N)C1=O)S(C)(=O)=O 1856518871 QMZQRYNDPYFPGY-LSDHHAIUSA-N 412.512 -0.352 30 10 HBEE CO[C@H]1CS(=O)(=O)C[C@H]1NC(=O)c1nscc1B1OC(C)(C)C(C)(C)O1 2282522341 JFRNFSYDQUVYGN-MNOVXSKESA-N 402.303 -0.016 30 10 HBEE CC1(C)OB(c2ccsc2S(=O)(=O)N2CC(NS(C)(=O)=O)C2)OC1(C)C 2282859109 HYBLSTWVNXVCTK-UHFFFAOYSA-N 422.359 -0.031 30 10 HBEE CC1(C)OB(c2ccc(S(=O)(=O)NC[C@@H]3NC[C@@H](O)[C@@H]3O)s2)OC1(C)C 2282863524 SOJRCYXDRAKHSO-OPQQBVKSSA-N 404.319 -0.981 30 10 HBEE C=CCNC(=O)CN1CCN(C(=O)N[C@@H]2CCC[C@@H]2CNS(C)(=O)=O)CC1 508681447 QKHQXIHMQMLOHM-HUUCEWRRSA-N 401.533 -0.666 30 10 HBEE CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 1086463260 GKUMMDFLKGFCKH-APCSZYGYSA-N 421.515 -0.814 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H](C)N2C(=O)c3ccc(C)cc3C2=O)CC1 1152967871 TXNLCCUKPISKNT-AWEZNQCLSA-N 418.475 -0.409 30 10 HBEE CN1CCn2ncc(C(=O)N3CCN(c4ccc(C#N)nc4)CC3)c2S1(=O)=O 1177114305 SFPYGHNJBZDNLQ-UHFFFAOYSA-N 401.452 -0.254 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cccc([C@H]3CNC(=O)C3)c2)CC1 1216071441 XXCFMEUXINDWNU-OAHLLOKOSA-N 405.480 -0.093 30 10 HBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1nncn1C 1286294700 FGXRLWQYLYVFKC-QWHCGFSZSA-N 408.488 -0.754 30 10 HBEE C=C(Cl)Cn1c([C@H]2OCC[C@H]2COC)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1301058585 CKPIJCOEZRZZSO-MJBXVCDLSA-N 424.889 -0.098 30 10 HBEE CC(=O)NCCCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@H](C#N)C1 1359458279 IOYDMJCQTARDOM-HZPDHXFCSA-N 400.487 -0.068 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2n[nH]c(CC)c2Br)CC1 1558074721 GIDRVKGNRDDQTJ-UHFFFAOYSA-N 404.290 -0.040 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCC[C@@H]2Cc2cnn(C)c2)CC1 1637055188 YWAVZFQREQTQCB-IAGOWNOFSA-N 408.528 -0.074 30 10 HBEE O=C1C=CC=N/C1=C(/O)NCCC(=O)N1CCC(NC(=O)N2CCOCC2)CC1 1643303405 JKTPXWZCRJJAMH-ISLYRVAYSA-N 405.455 -0.064 30 10 HBEE Cc1c(C#N)c(=O)n(CC(=O)NC[C@H]2CCN(c3ccccc3)C2)c(=O)n1CCO 1644184138 USKYMBWDLDVRFE-MRXNPFEDSA-N 411.462 -0.175 30 10 HBEE C=CCN1CC[C@H](N2CCN(C(=O)[C@H]3CC(=O)N(C4CCOCC4)C3)C(=O)C2)C1 1853742439 XXOHPBUEOUBEQD-WMZOPIPTSA-N 404.511 -0.055 30 10 HBEE C[C@@H]1C(=O)N(C(=O)c2cn(C)c(=O)n(C)c2=O)CCN1Cc1ccc(C#N)cc1F 1855038257 OEBFQBQJUVLVLY-GFCCVEGCSA-N 413.409 -0.032 30 10 HBEE CN(C[C@H]1CC(=O)N(C(=O)Cc2ccn(C)n2)C1)C1CN(c2nccnc2C#N)C1 1856233657 SLQPKRHWSLZJCO-CQSZACIVSA-N 408.466 -0.180 30 10 HBEE CC1(C)OB(c2csc(S(=O)(=O)NC[C@@H]3NC[C@H](O)[C@@H]3O)c2)OC1(C)C 2282340136 BPLCPYRLMTYVAX-GMXVVIOVSA-N 404.319 -0.981 30 10 HBEE CC1(C)OB(c2sccc2CS(=O)(=O)N2CC(S(N)(=O)=O)C2)OC1(C)C 2282883306 YMIVVLDUUHVEFW-UHFFFAOYSA-N 422.359 -0.150 30 10 HBEE C[C@H](C(=O)NCc1ccccc1S(=O)(=O)N1CCN(C)CC1)n1cnc(C#N)n1 409721129 PUSVZVYBJLOEQV-CQSZACIVSA-N 417.495 -0.037 30 10 HBEE C=CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@@H](S(=O)(=O)NCC)C1 1301429225 LALBZBISOSLHHO-NWDGAFQWSA-N 406.534 -0.408 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)C[C@@H](NC(N)=O)c2cccc(C)c2)CC1 1471450511 CFGMRYRWLCUVLI-MRXNPFEDSA-N 407.496 -0.294 30 10 HBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](COC)C1 1508093910 WTPQTNLGTVAYEX-KBPBESRZSA-N 413.500 -0.666 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H]2CCCN2CC(F)(F)F)CC1 1565320343 FSQALCOHYCXCCN-ZDUSSCGKSA-N 411.450 -0.192 30 10 HBEE NC(=O)CC[C@@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)NCC#CCO 1617900158 GSHZOUZSNUGVIN-GFCCVEGCSA-N 421.397 -0.270 30 10 HBEE COC(=O)CCN(CC#N)CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 1648076541 JSAGNJJCQZKTJE-UHFFFAOYSA-N 408.480 -0.092 30 10 HBEE C#CCN(c1nnc(COCC)n1C[C@]1(O)CCO[C@@H]1C)[C@H]1CCS(=O)(=O)C1 1722369994 JWFNNPBENFGQFV-RVKKMQEKSA-N 412.512 -0.019 30 10 HBEE C=CCO[C@@H]1CCN(c2nnc(C(=O)N3CCCC3)n2CCNS(C)(=O)=O)C1 1722709944 ZMBXVEZIYPKFAF-CQSZACIVSA-N 412.516 -0.155 30 10 HBEE C#CCN(CC#C)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@@]1(C)CN(C2CC2)C1=O 1740631647 SZDUISYDVHHINL-AUUYWEPGSA-N 418.523 -0.028 30 10 HBEE N#CCS(=O)(=O)N1CC[C@@H](N2CCN(C(=O)[C@H]3Cc4ccccc4O3)C(=O)C2)C1 1856850517 PAAXNDNAIYRBIG-NVXWUHKLSA-N 418.475 -0.411 30 10 HBEE CN(CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)N1CC(C#N)C1 2174788692 HSDIVKUHRGEPAL-UHFFFAOYSA-N 401.489 -0.302 30 10 HBEE COC(=O)[C@@]12CCOC[C@@H]1CN(C(=O)C/N=C1/NS(=O)(=O)c3ccccc31)C2 794247819 UEHBRJANZLUXEL-KPZWWZAWSA-N 407.448 -0.237 30 10 HBEE NS(=O)(=O)C[C@H]1CCN(C(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)C1 1179649882 BQCIFZIEWKVLLO-LBPRGKRZSA-N 414.509 -0.358 30 10 HBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC[S@@](=O)CC 1286446067 CVMGDEVKJKBCJT-RXBISOJRSA-N 417.557 -0.161 30 10 HBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@]2(C)COCCO2)CC1 1286478542 BJGSTKMZVZKQIS-VQIMIIECSA-N 423.539 -0.259 30 10 HBEE C#CCN1CCN(c2nnc(CN3CCCC3=O)n2CCOCCN(C)C)CC1 1286484326 IVCHYMNFJYYGCU-UHFFFAOYSA-N 403.531 -0.266 30 10 HBEE C#C[C@@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NCC1CC1 1507539204 SCUNUGHRMVOZDU-UKRRQHHQSA-N 424.527 -0.405 30 10 HBEE N#Cc1ccc(N2C(=O)N[C@H](CCC(=O)N[C@@H](CO)CN3CCOCC3)C2=O)cc1 1639274026 DPEWLCNPXDJTRE-NVXWUHKLSA-N 415.450 -0.427 30 10 HBEE Cc1ccc(C(=O)NCC2(S(=O)(=O)N(C)C)CC2)cc1S(=O)(=O)NCC#N 1644835683 AGRZFCNVVNUKQL-UHFFFAOYSA-N 414.509 -0.049 30 10 HBEE CS(=O)(=O)CCOCCn1c([C@H]2CCC(=O)N2)nnc1N1CC[C@](F)(C#N)C1 1712703665 ICOGKKMGLRORRX-WBMJQRKESA-N 414.463 -0.268 30 10 HBEE C#CCN(c1nnc(-c2ccc[nH]2)n1Cc1nnn(C)n1)[C@@H]1CCS(=O)(=O)C1 1722360381 GNZQGRGVMUZNNA-GFCCVEGCSA-N 401.456 -0.528 30 10 HBEE Cn1c(=O)c2c(ncn2CC(=O)NCC#CCN2CCc3ccccc3C2)n(C)c1=O 1890335114 DPBGMGAQLPPRPN-UHFFFAOYSA-N 420.473 -0.388 30 10 HBEE 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C=CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)C(=O)NC(C)C)CC1 1286774860 MDWXCQOHJMXDLT-CQSZACIVSA-N 424.527 -0.461 30 10 HBEE C=CCNC(=O)Cn1c(N2CCNC(=O)[C@@H]2CC)nnc1[C@@]1(OCC)CCOC1 1286794196 ZCNNWGVEWNKJQS-IFXJQAMLSA-N 406.487 -0.053 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)CC1 1471450660 GMXMYRIJPSPJLF-UHFFFAOYSA-N 410.408 -0.393 30 10 HBEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CCN2C(=O)OC[C@@]2(C)C1 1540861863 JNCPRVVYDGQHOE-GOSISDBHSA-N 405.459 -0.251 30 10 HBEE CN1CCn2nc(C(=O)N3CCN(c4cc(C#N)ccn4)CC3)cc2S1(=O)=O 1624913629 YKFBQDFFEFTCBM-UHFFFAOYSA-N 401.452 -0.254 30 10 HBEE C#CCN(CC#C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCC(=O)N1CCOCC1 1705583207 SEEWJPXHXNLFKN-INIZCTEOSA-N 419.507 -0.498 30 10 HBEE N#CCCN1CC[C@@H](N2CCN(C(=O)c3cn(C[C@@H]4CCOC4)nn3)C(=O)C2)C1 1855028522 ZQHCBTYHULMACG-JKSUJKDBSA-N 401.471 -0.413 30 10 HBEE N#CCCN1CC[C@H](N2CCN(C(=O)Cn3cnc4ncccc4c3=O)C(=O)C2)C1 1855072614 KRRVBZGKBCPIBN-HNNXBMFYSA-N 409.450 -0.550 30 10 HBEE 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C#CCNS(=O)(=O)N1CCN(C(=O)NCC2(S(C)(=O)=O)CCCC2)CC1 1682161220 GAZNAHAOVZACFW-UHFFFAOYSA-N 406.530 -0.861 30 10 HBEE C#CCN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@H](C)CN2CCOCC2)CC1 1760259723 GJYMTRNLBPCNOD-ROUUACIJSA-N 415.542 -0.047 30 10 HBEE CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O 38559729 GLUYKHMBGKQBHE-JYJNAYRXSA-N 420.514 -0.680 30 10 HBEE biogenic C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)CCCC(=O)NC 1286787658 HUQXRRSQGVSJGA-ZDUSSCGKSA-N 412.516 -0.555 30 10 HBEE C#CCN1CCN(c2nnc(-c3cccnc3)n2CCS(=O)(=O)N(C)C)CC1 1300696272 WOCTZMOKPOQMNT-UHFFFAOYSA-N 403.512 -0.013 30 10 HBEE CS(=O)(=O)NC1CN(C(=O)CC[C@@H]2NC(=O)N(c3ccc(C#N)cc3)C2=O)C1 1300960172 HGTHLXVHQCTWJC-AWEZNQCLSA-N 405.436 -0.477 30 10 HBEE C=CCS(=O)(=O)CCn1c(-c2cnn(C)c2)nnc1N1CC(=O)N(C)[C@H](C)C1 1301579192 POCOYBDLTPVPBS-CYBMUJFWSA-N 407.500 -0.054 30 10 HBEE C#CC1(O)CN(S(=O)(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)C1 1475757362 BBBSITXYOYRTMC-UHFFFAOYSA-N 400.478 -0.615 30 10 HBEE CCOCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C#N)C1 1503210503 HWAUCHISMBJRAK-KBPBESRZSA-N 414.488 -0.624 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc(=O)n(C)cc2Br)CC1 1558074978 LQMUONXEVIXFAF-UHFFFAOYSA-N 417.285 -0.627 30 10 HBEE CC1(C)OB([C@@H]2[C@@H]3CN(S(=O)(=O)N4CCS(=O)(=O)CC4)C[C@@H]32)OC1(C)C 2163720749 JLQBKQIWZDUNDX-CLLJXQQHSA-N 406.335 -0.014 30 10 HBEE C=CCOC[C@H](NC(=O)c1cnc2c(c1CC)c(=O)n(C)c(=O)n2C)C(=O)OC 481765664 TUHUHULQJCXKBE-ZDUSSCGKSA-N 404.423 -0.331 30 10 HBEE CCOC(=O)N1CCN(C(=O)COC(=O)CCN/C(O)=C2\N=CC=CC2=O)CC1 741339726 ANWATPWKCVNLAH-WUKNDPDISA-N 408.411 -0.253 30 10 HBEE C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(CC(F)(F)CO)CC2)cc1 1163849039 DDSKBFQGLBWLHF-UHFFFAOYSA-N 401.435 -0.017 30 10 HBEE C#CCN(CC#C)c1nnc([C@@]2(OC(C)C)CCOC2)n1CCS(=O)(=O)NC 1286400313 BYQATTGYDKTPEQ-GOSISDBHSA-N 409.512 -0.059 30 10 HBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCn1cncn1 1286447833 NQUVRKPYVDPLDI-CQSZACIVSA-N 408.488 -0.638 30 10 HBEE C#CCN(CC(=O)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1)C(=O)OC(C)(C)C 1544798844 LSPKMSAZQPACSB-UHFFFAOYSA-N 420.466 -0.324 30 10 HBEE C=CCNS(=O)(=O)c1ccc(CC(=O)NC2CCN(CC(N)=O)CC2)s1 1586425017 VFMBWJDGIKVIHB-UHFFFAOYSA-N 400.526 -0.179 30 10 HBEE N#Cc1cn(CCNC(=O)c2n[nH]cc2I)c(=O)nc1O 1641033779 HQQBGAOJVQHWNJ-UHFFFAOYSA-N 400.136 -0.422 30 10 HBEE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1CCSCCCO 1692806532 WHZVQEUWQCYCPC-CHWSQXEVSA-N 418.545 -0.267 30 10 HBEE C#C[C@H](C)N(C)c1nnc(C(=O)Nc2ccccn2)n1C[C@]1(O)CCS(=O)(=O)C1 1722285223 UVUZALACOWFUMK-SCLBCKFNSA-N 418.479 -0.067 30 10 HBEE Cc1nc(NS(=O)(=O)C2CS(=O)(=O)C2)ncc1B1OC(C)(C)C(C)(C)O1 2189857319 AXLDPHCJVGFQAQ-UHFFFAOYSA-N 403.291 -0.377 30 10 HBEE CC1(C)OB(c2cscc2S(=O)(=O)N2CC(OCC(N)=O)C2)OC1(C)C 2282882049 GRBYEJPHJIYTIN-UHFFFAOYSA-N 402.303 -0.078 30 10 HBEE C=CCN1C(=O)c2ccc(C(=O)N[C@@H](C)C(=O)N3CCS(=O)(=O)CC3)cc2C1=O 596982174 UYAMRNOITCKRNX-LBPRGKRZSA-N 419.459 -0.156 30 10 HBEE 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C#CCN(CCOC)c1nnc(-c2cnn(C)c2)n1CC1(O)CCS(=O)(=O)CC1 1690099953 RTYLDBWDFRUDAN-UHFFFAOYSA-N 422.511 -0.296 30 10 HBEE C#CCNC(=O)C1CCN(c2nnc(-c3ccc[nH]3)n2CCS(=O)(=O)NC)CC1 1690142308 LEHZFIZXMCZMEI-UHFFFAOYSA-N 419.511 -0.212 30 10 HBEE C#CCSCCn1c(-c2cccnc2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1690170054 XQZCZXMJMFPVNU-OAHLLOKOSA-N 411.491 -0.147 30 10 HBEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1C[C@H]2NC(=O)CC[C@@H]2C1 1690714857 WNAKBVNFTYKXCY-ZIAGYGMSSA-N 424.527 -0.268 30 10 HBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H]2CCN(CC)C2)CC1 1705633599 UGVBTXZTKQUJHD-IRXDYDNUSA-N 423.587 -0.015 30 10 HBEE C#CCN(c1nnc([C@@H]2CCOC2)n1CCC(=O)N(C)C)[C@@H]1CCS(=O)(=O)C1 1740625082 CXQNLSMRTYABCH-HUUCEWRRSA-N 409.512 -0.113 30 10 HBEE C#CCN(c1nnc(-c2cnn(C)c2)n1C[C@]1(O)CCOC1)[C@@H]1CCS(=O)(=O)C1 1748811854 MPDWGFGQYBMQNV-CRAIPNDOSA-N 420.495 -0.543 30 10 HBEE CS(=O)(=O)N1CCC[C@@H]1C(=O)N1CCN([C@H]2CCN(CCCC#N)C2)CC1=O 1857145150 PSPFWUGUGQYMCN-JKSUJKDBSA-N 411.528 -0.541 30 10 HBEE C#CCN(C)C1CN(S(=O)(=O)C[C@@H](NC(=O)OCc2ccccc2)C(=O)O)C1 2258174439 ZQFDYUDECGNZEW-MRXNPFEDSA-N 409.464 -0.055 30 10 HBEE CC1(C)OB(c2csc(S(=O)(=O)N3CC[C@@](O)(C(N)=O)C3)c2)OC1(C)C 2282858301 UZSRFXBDSGRKJZ-HNNXBMFYSA-N 402.303 -0.342 30 10 HBEE CC1(C)OB(c2sncc2C(=O)N[C@H](CS(C)(=O)=O)C(=O)O)OC1(C)C 2362501842 XAMYPVAPLVLEOV-SECBINFHSA-N 404.275 -0.330 30 10 HBEE O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1C(F)(F)C(F)(F)C(F)(F)F 32219849 FAODJOVFCLFVEG-MNCSTQPFSA-N 412.214 -0.563 30 10 HBEE COc1ccc(C=NNc2nc3c(O)ncnc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1 254381439 QUMSVHCSVAWZHA-LRCAOYNASA-N 416.394 -0.402 30 10 HBEE N#C[C@]12CN(C(=O)NCCNS(=O)(=O)c3cccs3)C[C@H]1CS(=O)(=O)C2 1478259072 QHIPWULZHGFUOL-SMDDNHRTSA-N 418.522 -0.394 30 10 HBEE C#CCN(CC#C)c1nnc(C(=O)N2CCCC2)n1CCN1CCN(C(C)=O)CC1 1507638117 ORWMBOXKLWEOAZ-UHFFFAOYSA-N 411.510 -0.249 30 10 HBEE C#CCN1CCN(c2nnc([C@]3(OCC)CCOC3)n2C[C@]2(O)CCN(C)C2)CC1 1588752076 PNNRMNIYCSBBGS-SFTDATJTSA-N 418.542 -0.248 30 10 HBEE 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C#CCN(c1nnc([C@H]2CCOC2)n1Cc1nncn1C)[C@@H]1CCS(=O)(=O)C1 1507631496 DRVYLVBZBJWOQX-UONOGXRCSA-N 405.484 -0.415 30 10 HBEE C#CCSCCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(CC(=O)N(C)C)CC1 1539513259 IAWSZYIKIFQSEZ-OAHLLOKOSA-N 419.555 -0.194 30 10 HBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(CC)[C@H](C)C1 1540863400 VTGVULMBMPCCJG-ZIAGYGMSSA-N 413.548 -0.279 30 10 HBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCn2nc(C)nc2C1 1595788995 MLKDIQQXRXJXDL-ZDUSSCGKSA-N 420.499 -0.250 30 10 HBEE CCCN(C(=O)[C@@H](C)N1C[C@H]2CS(=O)(=O)C[C@@]2(C#N)C1)[C@H]1CCS(=O)(=O)C1 1654974522 DPDJVEZTWGTMFM-WBTNSWJXSA-N 417.553 -0.329 30 10 HBEE C#CCNC(=O)CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 1657733152 SGYCYUPPSRTZPD-UHFFFAOYSA-N 421.523 -0.636 30 10 HBEE C=CCNC(=O)Cn1c(-c2cccc(C)n2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1722696501 ALPJYBKLEYRLKR-AWEZNQCLSA-N 424.465 -0.902 30 10 HBEE Cc1nnc(N2CCN(CC(=O)N(C)C)CC2)n1CCN/C(O)=C1\N=CC=CC1=O 1751932446 XYOQFEKDQZWRSU-ISLYRVAYSA-N 416.486 -0.677 30 10 HBEE 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C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCN2CCOC[C@H]2C1 1508071014 HMOCUDIOAHUPFD-OAHLLOKOSA-N 403.487 -0.663 30 10 HBEE N#C[C@@]1(C(=O)NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)CCCOC1 1526814372 IXCFVEBMXRQNAV-SFHVURJKSA-N 407.496 -0.030 30 10 HBEE C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)N2CC[C@H](N(C)C)C2)C1=O 1556827649 RLMDBWPRIUSMLF-GJZGRUSLSA-N 421.498 -0.343 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2Cc3ccccc3CN2C(C)=O)CC1 1650846058 IGFHOMSALWLXDQ-GOSISDBHSA-N 404.492 -0.428 30 10 HBEE C#C[C@H]1COCCN1CC(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1 1658953153 ZRYUQAKASHLLGY-KRWDZBQOSA-N 407.492 -0.342 30 10 HBEE C#CCN(CCOC)c1nnc(CN2CCCC2=O)n1CC1(C(N)=O)CCOCC1 1690106340 RLJXENYAMRDLFE-UHFFFAOYSA-N 418.498 -0.231 30 10 HBEE C#CCN(CCOC)c1nnc([C@@H]2CCC(=O)N2)n1CCNC(=O)c1cc[nH]n1 1722446209 AUNJQNPJBYZPGA-ZDUSSCGKSA-N 400.443 -0.532 30 10 HBEE C=CCO[C@@H]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC(=O)N(C)C)C1 1749698988 YHURUSNNUJQXLO-QWHCGFSZSA-N 400.505 -0.242 30 10 HBEE 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C#CCNC(=O)CN1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2C)CC1 1634876477 QPDYDNULLHAMGT-UHFFFAOYSA-N 406.508 -0.247 30 10 HBEE O=C(N[C@@H]1CCN(O)C1=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1 1637459675 QMGOBSXVIAITHA-RTXFEEFZSA-N 403.844 -0.430 30 10 HBEE C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CN(CCN(C)C)C(=O)[C@H]1C 1638804639 XTWGJQOJSALEKO-ZIAGYGMSSA-N 407.496 -0.197 30 10 HBEE C=CCCOCC(=O)N[C@H]1CC(=O)N(C2CN(C(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)C2)C1 1685950378 DAAQSTFVRGVKGT-DLHZGZTKSA-N 403.479 -0.070 30 10 HBEE CCc1nnc(N2CCN3C(=O)N(C)C[C@H]3C2)n1CCN/C(O)=C1/N=CC=CC1=O 1709152881 CWJYOLNIBWDNDS-WPCFGXOUSA-N 414.470 -0.077 30 10 HBEE C#CCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@@H](S(C)(=O)=O)C1 1740581518 ZOFVXSDMATZVEH-QWHCGFSZSA-N 403.530 -0.075 30 10 HBEE C#CCN(CC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCNS(=O)(=O)CC 1740671801 OWERCFJAMVFZON-CYBMUJFWSA-N 403.530 -0.421 30 10 HBEE C#CCN(CC#CC)c1nnc(C(=O)N2CCCC2)n1CCNS(=O)(=O)CC 1748875140 KRRCOWBNPSBVCN-UHFFFAOYSA-N 406.512 -0.084 30 10 HBEE C=CCNC(=O)CNS(=O)(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)OC 2258174700 DXGQPDKRGXWXNS-AWEZNQCLSA-N 413.452 -0.324 30 10 HBEE C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)N[C@H]3CCS(=O)(=O)C3)cc2C1=O 52994321 XVJHVSIEWWRZCC-ZDUSSCGKSA-N 419.459 -0.156 30 10 HBEE N#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1 55413370 VKACIBXWQIAFBK-UHFFFAOYSA-N 400.482 -0.558 30 10 HBEE C=CCNC(=O)CN1CCN(C(=O)NCc2ccc(S(N)(=O)=O)c(C)c2)CC1 446989182 LHGIWSXRJBGYCN-UHFFFAOYSA-N 409.512 -0.228 30 10 HBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)NC)CC1 508944156 BPIDBFWCTPNONW-ZDUSSCGKSA-N 413.504 -0.742 30 10 HBEE C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N[C@H]1CCN(S(C)(=O)=O)C1 1144660639 HHTCKVJYOJQHTN-YPMHNXCESA-N 400.482 -0.625 30 10 HBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(OC)CCOC1 1358949320 YPJKZKHXPWFUAY-YOEHRIQHSA-N 413.500 -0.514 30 10 HBEE C#CCN(CC#C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1Cc1ccc(C(N)=O)nc1 1539266612 RALOQNDYZMYMKL-OAHLLOKOSA-N 412.475 -0.205 30 10 HBEE CS(=O)(=O)NC[C@@H]1CCN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)C1 1641844405 YKDBKKWJTAWGQA-ZDUSSCGKSA-N 400.482 -0.766 30 10 HBEE C=CCC(C)(C)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1749363768 HNCHHHGKOLFPIM-ZIAGYGMSSA-N 415.498 -0.022 30 10 HBEE COCC[S@](C)(=O)=NS(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)nnn1C 2282307766 IBFGSADVESSTAF-VWLOTQADSA-N 408.311 -0.453 30 10 HBEE C#CCNC(=O)CN1CCN(CC(=O)N2CCC(C(=O)N3CCCC3)CC2)CC1 1194647653 BIYJJFKKKZXMGG-UHFFFAOYSA-N 403.527 -0.786 30 10 HBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCn1ccnn1 1300631201 NHZKKONPXSIRDS-OAHLLOKOSA-N 422.515 -0.248 30 10 HBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCS(=O)CC1 1359301317 WQSIJTFCVBSLSW-GFCCVEGCSA-N 401.514 -0.949 30 10 HBEE C#CCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N(C)CC(=O)N1CCOCC1 1587807775 IQPKZGYDBXQAKW-AWEZNQCLSA-N 412.516 -0.403 30 10 HBEE C[C@H](CCC#N)N1CC[C@H](N2CCN(C(=O)CN3CCCS3(=O)=O)C(=O)C2)C1 1854967950 SQRNMIDGBDYHFQ-CVEARBPZSA-N 411.528 -0.541 30 10 HBEE COc1cc(C)nc(C=c2sc(=C(C#N)C#N)n(CCN3CCOCC3)c2=O)c1 776752219 HZALWIYQUSMSOQ-UHFFFAOYSA-N 411.487 -0.019 30 10 HBEE C#CCNS(=O)(=O)c1cccc(C(=O)N2CCCC[C@H]2CNS(N)(=O)=O)c1 1140718897 JSEUUAIKNOELTL-AWEZNQCLSA-N 414.509 -0.614 30 10 HBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCC(C(=O)NC)CC1 1301475724 XHHSONQKLNSVTD-UHFFFAOYSA-N 403.487 -0.221 30 10 HBEE C=CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC(CNS(C)(=O)=O)CC1 1705886662 CFSBEJFEMWMQEU-GFCCVEGCSA-N 420.561 -0.160 30 10 HBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CC[C@H]2CCNC(=O)[C@H]2C1 1722692777 WKFSJJHFRYXWIG-CABCVRRESA-N 415.498 -0.221 30 10 HBEE CC1(C)OB(c2nscc2C(=O)N[C@@H]2COC[C@H]2S(C)(=O)=O)OC1(C)C 2282012244 SXBLXDUUGOERJV-GHMZBOCLSA-N 402.303 -0.016 30 10 HBEE C#CCN(c1nnc([C@@H]2CCOC2)n1CCOCCCO)[C@H]1CCS(=O)(=O)C1 1286393224 KXOOXNNZIQZPFX-CVEARBPZSA-N 412.512 -0.192 30 10 HBEE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)NCC#CCO)CC2)cc1 1313192371 ZUQTZAXOUGIUFT-UHFFFAOYSA-N 410.496 -0.558 30 10 HBEE C#CCNC(=O)CN1CCCN(C(=O)[C@H]2CS(=O)(=O)C[C@H]2C(F)(F)F)CC1 1443361972 ZUYCOZPSXDJTSS-QWHCGFSZSA-N 409.430 -0.507 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)C[C@@H](NC(C)=O)c2ccc(OC)cc2)CC1 1455115051 LCEGKLLQEWYSGJ-GOSISDBHSA-N 422.507 -0.126 30 10 HBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCOC2)nnc1N1CCN2C(=O)NC[C@@H]2C1 1540904197 LEUIDTASGJEGJU-ZIAGYGMSSA-N 410.500 -0.403 30 10 HBEE C#CCN(C(=O)[C@H](CC(N)=O)NC(=O)c1ccccc1F)[C@@H]1CCS(=O)(=O)C1 1626434973 PKVFRIOXEDUJCP-DOMZBBRYSA-N 409.439 -0.552 30 10 HBEE C#CCN(c1nnc([C@H]2CCOC2)n1CC(=O)N(C)CC)[C@H]1CCS(=O)(=O)C1 1689990430 OGEYUEFJZHWFSE-GJZGRUSLSA-N 409.512 -0.113 30 10 HBEE C#CCN(CC#CC)c1nnc([C@H]2CCC(=O)N2)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1722398267 VAWPQUCNAVALET-HZPDHXFCSA-N 418.523 -0.026 30 10 HBEE C#C[C@@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCc1n[nH]c(C)n1 1740553351 RCNMJCVPKSGLST-TZMCWYRMSA-N 422.515 -0.262 30 10 HBEE COC(=O)[C@H](O)CNS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282419325 ONWFPCROOXSQNR-SNVBAGLBSA-N 406.291 -0.604 30 10 HBEE Cn1c(=O)c2c(nc(N3CCOCC3)n2CCC/N=C\N2CCOCC2)n(C)c1=O 83295557 NEPZBKWXFNKJMO-ZHZULCJRSA-N 419.486 -0.979 30 10 HBEE OC[C@@H]1O[C@H](n2c(NN=Cc3ccccc3O)nc3c(O)ncnc32)[C@@H](O)[C@H]1O 254443463 HGURKZSDYMOJJD-SDPXSBNPSA-N 402.367 -0.705 30 10 HBEE COc1cc(N2CCN(C(=O)NCCN/C(O)=C3/N=CC=CC3=O)CC2)ncn1 764729904 ZFWAGABWFZJWBZ-MSUUIHNZSA-N 401.427 -0.157 30 10 HBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCCO1 812261020 HFKLBYHYACCTLJ-HZPDHXFCSA-N 407.496 -0.137 30 10 HBEE C#CCN1CCN(C(=O)CS(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)CC1 1189432182 CKNZGPIVZZXOBA-UHFFFAOYSA-N 413.521 -0.512 30 10 HBEE C=CCNC(=O)Cn1c(C(C)C)nnc1N1CCN(C(=O)C(=O)N2CCCC2)CC1 1286781375 REQQLSULBHULDF-UHFFFAOYSA-N 417.514 -0.025 30 10 HBEE C#CCN(c1nnc(CC)n1CCOCCS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1300498643 MJWHNBJNTCIZDE-AWEZNQCLSA-N 418.541 -0.472 30 10 HBEE COC(=O)[C@@]1(N2CCN(CC(=O)N3CCN([C@@H](C#N)C(C)C)CC3)CC2)CCOC1 1307944235 GMDFIMSOVCMJPX-GHTZIAJQSA-N 421.542 -0.372 30 10 HBEE C#CCNC(=O)CN1CCCN(S(=O)(=O)c2cn(C)nc2Br)CC1 1463168233 UQROQFBAPCJEEJ-UHFFFAOYSA-N 418.317 -0.372 30 10 HBEE O=C1CCN(c2nnc([C@H]3CCCO3)n2CCN/C(O)=C2\N=CC=CC2=O)CCN1 1556029058 UWRWSWXALQHFAZ-ZFDMEJTGSA-N 415.454 -0.018 30 10 HBEE C#CCN(CC#C)c1nnc([C@H](C)NS(C)(=O)=O)n1CCCN1CCOC1=O 1588084630 SNAJEANBVBVACS-AWEZNQCLSA-N 408.484 -0.197 30 10 HBEE C#CCN1CCN(c2nnc([C@H]3CCCOC3)n2CCS(=O)(=O)N(C)C)CC1 1588811354 HMRBZGTUUMOQNS-INIZCTEOSA-N 410.544 -0.181 30 10 HBEE C#CCNS(=O)(=O)c1cccc(C(=O)NCC(=O)NCCN2CCCCC2)c1 1627548982 YVMBPMLCKWPJKG-UHFFFAOYSA-N 406.508 -0.070 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)COc2ccc3ccc(=O)oc3c2)CC1 1636475445 IQRKDFADUBLYQV-UHFFFAOYSA-N 405.432 -0.216 30 10 HBEE C=CCS(=O)(=O)CCn1c(-c2cnn(C)c2)nnc1N1CCN(C(=O)NC)CC1 1690722831 WYEGOSLWNNGFQU-UHFFFAOYSA-N 422.515 -0.259 30 10 HBEE C#CCN1CCN(c2nnc(C(=O)N3CCCC3)n2CCCNS(C)(=O)=O)CC1 1705632703 ZJZWVVYDFOYWCP-UHFFFAOYSA-N 423.543 -0.791 30 10 HBEE C#CCN(CC#CC)c1nnc([C@H]2CCC(=O)N2)n1C[C@H]1CCN(S(C)(=O)=O)C1 1722398269 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CRPWNSYSRBMMGB-UHFFFAOYSA-N 418.475 -0.314 30 10 HBEE Cc1nc2[nH]n(C)c(=O)c2c(C)c1CC(=O)N1C[C@H]2CS(=O)(=O)C[C@@]2(C#N)C1 1184393599 NHFMJAZABVYWHE-KPZWWZAWSA-N 403.464 -0.182 30 10 HBEE C#CCNC(=O)C1CCN(c2nnc(-c3cnn(C)c3)n2Cc2ncn(C)n2)CC1 1286490058 KGTXKLHXSGTTSO-UHFFFAOYSA-N 408.470 -0.179 30 10 HBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCN2C(=O)OC[C@@H]2C1 1540873505 ACELJEHHSCSTPH-ZDUSSCGKSA-N 403.443 -0.657 30 10 HBEE CCOC(=O)CON=C(C(=O)N1CCN(C(=O)CN(CC)CC)CC1)c1cc[nH]n1 1585381169 KSZCWERCLNNAEC-UHFFFAOYSA-N 422.486 -0.294 30 10 HBEE C=CCS(=O)(=O)CCn1c(-c2cccn2C)nnc1N1CCO[C@@H](C(=O)NC)C1 1595784433 GBOCSOWNZQILHR-OAHLLOKOSA-N 422.511 -0.164 30 10 HBEE C[C@@H](CC(=O)N1CCN(c2nncn2C)CC1)/N=C1/NS(=O)(=O)c2ccccc21 1640489011 FCWMPQQVNRHJSB-ZDUSSCGKSA-N 417.495 -0.019 30 10 HBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cccc(F)c2C(=O)OC)CC1 1656642178 NRCKWOPYGJCEPX-UHFFFAOYSA-N 419.456 -0.614 30 10 HBEE CNS(=O)(=O)CCn1c([C@@H](C)OCCOC)nnc1N1CC[C@](F)(C#N)C1 1697021024 QDYOXPXDURYGJN-DOMZBBRYSA-N 404.468 -0.007 30 10 HBEE C=CCS(=O)(=O)CCn1c(-c2cnccn2)nnc1N1CCN2CCOC[C@@H]2C1 1740990020 GEJDEXNFIFKFIT-HNNXBMFYSA-N 419.511 -0.143 30 10 HBEE C#CCN(C)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@H]1CCCS(=O)(=O)C1 1760162930 KAULDORJEQAIEK-STQMWFEESA-N 403.530 -0.218 30 10 HBEE CC(=O)NCCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@](F)(C#N)C1 1760675914 XYUHUSPJBVMWLC-ABAIWWIYSA-N 401.468 -0.144 30 10 HBEE CC1(C)OB(c2ccsc2S(=O)(=O)N[C@@H]2C[C@H](O)[C@H](O)[C@H]2O)OC1(C)C 2282852261 MZHQYNUFNBTCQF-RHYQMDGZSA-N 405.303 -0.819 30 10 HBEE COCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(=NO)c3csc(=N)[nH]3)[C@@H]2SC1 2333182459 HOGISBSFFHDTRM-UFBFGSQYSA-N 413.437 -0.881 30 10 HBEE O=C(C/N=C1/NS(=O)(=O)c2ccccc21)NCCCN1CCCS1(=O)=O 725759789 GAYOKMHNHOVYLY-UHFFFAOYSA-N 400.482 -0.733 30 10 HBEE C=CCNS(=O)(=O)c1ccc(CC(=O)N(CC(=O)OC)CC(=O)OC)s1 1292758838 LPAPEOIOCSXTKI-UHFFFAOYSA-N 404.466 -0.071 30 10 HBEE C#CCNS(=O)(=O)N1CCN(Cc2nc3ncc(Br)cn3n2)CC1 1307650622 UMDZIHKTGMNUTJ-UHFFFAOYSA-N 414.289 -0.528 30 10 HBEE C=CCNS(=O)(=O)c1ccc(C(=O)NCc2nnc3c(=O)n(C)ccn23)cc1 1455298216 RBSUQPGKXYJREK-UHFFFAOYSA-N 402.436 -0.178 30 10 HBEE Cc1nc(Cc2nnc(N3CCO[C@H](C#N)C3)n2CCNS(C)(=O)=O)cs1 1511546822 PSNIPBKUDNLSLB-CYBMUJFWSA-N 411.513 -0.088 30 10 HBEE C#CCNC(=O)C1CCN(C(=O)[C@@H](CC(N)=O)NC(=O)Cc2cccc(F)c2)CC1 1556346871 LRKTUFAFMUNLSC-QGZVFWFLSA-N 416.453 -0.284 30 10 HBEE N#Cc1cc(Br)cnc1N1CCN([C@H]2CS(=O)(=O)C[C@H]2O)CC1 1612217471 ALZDPOGWQIVCFW-QWHCGFSZSA-N 401.286 -0.004 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCOC(F)(F)C(F)(F)F)CC1 1638152736 YPXRKNMNCCTSIA-UHFFFAOYSA-N 408.349 -0.047 30 10 HBEE C#CCN(c1nnc(-c2ccc[nH]2)n1C[C@@]1(O)CCN(C)C1)[C@H]1CCS(=O)(=O)C1 1689985980 GLYJUOJFYJDSRZ-HNAYVOBHSA-N 418.523 -0.034 30 10 HBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCc1cn[nH]c1)[C@@H]1CCS(=O)(=O)C1 1748815369 PWJHLCYWPZNDGR-CABCVRRESA-N 417.495 -0.178 30 10 HBEE C#CCN(CC)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCS(=O)(=O)N(C)C 1748929815 PYBCUDCVFKTUMJ-ZDUSSCGKSA-N 403.530 -0.469 30 10 HBEE CCN1CCN(CC#CCOC2CCN(C(=O)Cn3ncccc3=O)CC2)CC1 1889398506 OZVBTCTXKMXDQX-UHFFFAOYSA-N 401.511 -0.108 30 10 HBEE CC1(C)OB(c2csc(S(=O)(=O)NC3CN(S(C)(=O)=O)C3)c2)OC1(C)C 2282855887 KMOCOWZHQQQIRY-UHFFFAOYSA-N 422.359 -0.031 30 10 HBEE CC1(C)OB(c2ccccc2CS(=O)(=O)NCCS(N)(=O)=O)OC1(C)C 2282872295 UPQUPXHMQVYKDD-UHFFFAOYSA-N 404.319 -0.306 30 10 HBEE CC(=O)N[C@@H]1/C(=N/OC(C)=O)O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 100228089 PMNZTSIWBRXCQW-MNRDWRIMSA-N 402.356 -0.807 30 10 HBEE in-vitro C=CCNC(=O)CN1CCN(C(=O)NC2CCN(CCC(=O)N(C)C)CC2)CC1 604194993 MHEJTLKVHAXXKT-UHFFFAOYSA-N 408.547 -0.442 30 10 HBEE N#C[C@@H]1CN(C(=O)C(=O)Nc2cnn(Cc3nnc4n3CCCC4)c2)CCN1C1CC1 773249884 TZBKFLXMOGONDR-MRXNPFEDSA-N 423.481 -0.004 30 10 HBEE Cn1cc(S(=O)(=O)NN=C2CCc3cccc(C(=O)O)c3C2)c(=O)n(C)c1=O 814883352 KREJPWQNSWOYTA-UHFFFAOYSA-N 406.420 -0.395 30 10 HBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@@]2(C)COCCO2)CC1 1286478536 BJGSTKMZVZKQIS-LPHOPBHVSA-N 423.539 -0.259 30 10 HBEE C=CCNC(=O)Cn1c(-c2ccc[nH]2)nnc1N1CCN(CC(=O)N(C)C)CC1 1286785296 IOZUBEVCLOPULO-UHFFFAOYSA-N 400.487 -0.214 30 10 HBEE N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)c(F)c1 1543259957 BQUHCOKRQSQUEN-ZDUSSCGKSA-N 415.468 -0.028 30 10 HBEE N#C[C@@H]1CN(c2nnc(Cc3cccnc3)n2CCC[C@@H]2NC(=O)NC2=O)CCO1 1620356493 ZSYXIHBQZUJGFX-CABCVRRESA-N 410.438 -0.019 30 10 HBEE CNC(=O)CN1CCCN(CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)CC1 1648377448 UDMGVJOUKODGRP-UHFFFAOYSA-N 403.487 -0.743 30 10 HBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc(F)cc(C(=O)OC)c2)CC1 1665750226 JGFOTUQFPOPENH-UHFFFAOYSA-N 419.456 -0.614 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2nncn2-c2ccccc2)CC1 1676379632 BDFHMPSTHDCZKL-UHFFFAOYSA-N 403.468 -0.438 30 10 HBEE C#CCN(c1nnc(CC2CC2)n1CCCn1cnnn1)[C@@H]1CCS(=O)(=O)C1 1689993756 KTEYCAPCQMLCBM-OAHLLOKOSA-N 404.500 -0.066 30 10 HBEE COCCO[C@H](C)c1nnc(N2CCO[C@H](C#N)C2)n1CC(=O)N1CCOCC1 1712568159 ZGMNMCGSUVMBPA-HUUCEWRRSA-N 408.459 -0.410 30 10 HBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCOC2)nnc1N1CCN2C(=O)N(C)C[C@@H]2C1 1722729048 WEATUARNENPVHM-HUUCEWRRSA-N 424.527 -0.061 30 10 HBEE C#CCN1CCN(c2nnc([C@@H]3CCOC3)n2CCOCCS(C)(=O)=O)CC1 1760259946 SIDJZMADKOCQJM-MRXNPFEDSA-N 411.528 -0.402 30 10 HBEE CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4C[C@H]3C[C@H]12 256508727 MTCQOMXDZUULRV-SKVRIPHUSA-N 414.414 -0.036 30 10 HBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCC[C@@H](CC(N)=O)C1 1301475829 ZTYRNTQEUDQRPX-AWEZNQCLSA-N 403.487 -0.092 30 10 HBEE C=C(Cl)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)NC[C@H]2C1 1359142205 CGITXQIAQNNILM-MNOVXSKESA-N 403.896 -0.145 30 10 HBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](N2CCCC2=O)C1 1359287661 PKCMKTYFBBWRME-GJZGRUSLSA-N 424.527 -0.002 30 10 HBEE C#CCN1CCN(C(=O)CN(C)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 1473559437 HIUCBGODEMXWSS-UHFFFAOYSA-N 423.495 -0.418 30 10 HBEE C=CCS(=O)(=O)CCn1c(-c2ccccn2)nnc1N1CCO[C@H](C(=O)NC)C1 1540900638 CBTZZAIVAZUWJZ-HNNXBMFYSA-N 420.495 -0.108 30 10 HBEE C=CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC2(CC1)NC(=O)N(C)C2=O 1595405646 WKAFQSSUOHBLLZ-GFCCVEGCSA-N 408.484 -0.113 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)COCCNC(=O)OC(C)(C)C)CC1 1650845961 CKHCIHXTTQNDSI-UHFFFAOYSA-N 404.489 -0.861 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(Cn3ccccc3=O)o2)CC1 1650846194 MZEOXFPJYJIONV-UHFFFAOYSA-N 404.448 -0.285 30 10 HBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2C)CC1 1671154000 BECAXYRFQFOZOT-UHFFFAOYSA-N 402.454 -0.323 30 10 HBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1COCCO1 1748860152 WZELFARGOCGJLJ-HOTGVXAUSA-N 423.495 -0.901 30 10 HBEE CC1(C)OB(c2cscc2S(=O)(=O)NCC2(C(N)=O)CNC2)OC1(C)C 2282879931 ATSVHYMBAZIJGL-UHFFFAOYSA-N 401.319 -0.600 30 10 HBEE N#Cc1cccnc1N1CCN(CC(=O)NC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1 619510070 JUPAKAZHXUICKM-CQSZACIVSA-N 406.468 -0.912 30 10 HBEE N#C[C@@H]1CN(C(=O)NCCC(=O)N2CCN(c3ncccn3)CC2)CCN1C1CC1 732700169 GIPUNOOHHNYXRW-QGZVFWFLSA-N 412.498 -0.103 30 10 HBEE C=CCNC(=O)NC(C)(C)C(=O)N[C@@H]1CN(C(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@@H]32)C[C@H]1O 1281681634 UAOIHXIIYFEERK-ZAJFYCSQSA-N 406.483 -0.639 30 10 HBEE C#CCN1CCN(c2nnc([C@@H]3CCOC3)n2CCS(=O)(=O)NC(C)C)CC1 1286480377 MQZKDLBYGQJLBA-MRXNPFEDSA-N 410.544 -0.135 30 10 HBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCC[C@@H](S(C)(=O)=O)C1 1286785770 IJXLDLVFIDQKCU-OLZOCXBDSA-N 410.500 -0.455 30 10 HBEE C#CCN(CC#C)c1nnc([C@H]2CCC(=O)N2)n1CCN/C(O)=C1\N=CC=CC1=O 1358977232 HQRXOYPEPCJQMZ-UFOSLELVSA-N 407.434 -0.172 30 10 HBEE O=C(CC/N=C1/NS(=O)(=O)c2ccccc21)N1CCN(CC(F)(F)CO)CC1 1557264344 BXZGREJBNVMXCL-UHFFFAOYSA-N 416.450 -0.113 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2CCN(C(=O)OC(C)(C)C)C2)CC1 1636769837 AUYFDIJZJIWQKL-AWEZNQCLSA-N 415.516 -0.209 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(C)c(-n3cnnn3)c2)CC1 1657940762 RIPBQOSFFKNOLK-UHFFFAOYSA-N 404.456 -0.412 30 10 HBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCS(C)(=O)=O 1690644606 XCMQMNOKIAULFV-GFCCVEGCSA-N 407.518 -0.722 30 10 HBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCN(C(=O)NC)CC1 1760527503 YWHQPDOLNZTWAY-UHFFFAOYSA-N 404.475 -0.836 30 10 HBEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N1CC[C@@H](C2OCCO2)C1 2267365612 SAWYZDPQJGVZMS-LLVKDONJSA-N 414.293 -0.502 30 10 HBEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)NCC2CS(=O)(=O)C2)n1 2282832227 LSWLMJNKAQRIMJ-UHFFFAOYSA-N 405.307 -0.958 30 10 HBEE CN(C[C@@H]1CCCN1C(=O)[C@H](O)CO)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 204989422 ITHZDIFQOAAGTO-LSDHHAIUSA-N 406.292 -0.444 30 10 HBEE COCCNC(=O)C(C#N)=c1sc(=Cc2ccncc2)c(=O)n1C[C@H]1CCCO1 504996422 ODXCHRXNZWNVOG-OAHLLOKOSA-N 414.487 -0.251 30 10 HBEE N#Cc1cccc(N2CCN(C(=O)[C@H]3CC(=O)N([C@H]4CCS(=O)(=O)C4)C3)CC2)n1 544862873 BHUKBJSFDDXQCF-HOCLYGCPSA-N 417.491 -0.363 30 10 HBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1NC(=O)CC1(C)C 1286376884 PPYJBNSLVVPKCU-KBPBESRZSA-N 424.527 -0.405 30 10 HBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCN2C(=O)N(C)C[C@H]2C1 1359291075 DBUDGBMXOSUQDH-AWEZNQCLSA-N 416.486 -0.628 30 10 HBEE O=C(N[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCCC[C@H]1C(=O)N[C@@H]1CCCN(O)C1=O 1468451632 CBROTPFRIKMPMT-AAVRWANBSA-N 401.485 -0.408 30 10 HBEE C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCO[C@H](CN2CCOCC2)C1 1648036834 ICKLUUYOVWNCOL-DOTOQJQBSA-N 422.507 -0.215 30 10 HBEE C#CCNC(=O)CN1CCCN(S(=O)(=O)c2ccc(C#N)cc2C(=O)OC)CC1 1662386301 ZABYQGNGNHBDDJ-UHFFFAOYSA-N 418.475 -0.209 30 10 HBEE C=CCN(CCOC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@]1(O)CCOC1 1760505611 ZTMYHFFKKQWJBX-RHSMWYFYSA-N 400.501 -0.030 30 10 HBEE N#CCS(=O)(=O)N1CC[C@H](N2CCN(C(=O)COc3ccccc3F)C(=O)C2)C1 1856871502 XPWKNWDGWMHRFO-AWEZNQCLSA-N 424.454 -0.197 30 10 HBEE COc1ccc(S(N)(=O)=O)cc1C(=O)N(C)C1CN(c2nccnc2C#N)C1 1891224001 FFMHTMCSUBFLHC-UHFFFAOYSA-N 402.436 -0.035 30 10 HBEE CN(CC1CCN(C(=O)[C@H](O)CO)CC1)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 204991662 GGSHHUUWLKLDRT-MRXNPFEDSA-N 420.319 -0.196 30 10 HBEE C#CCN(CC(=O)N(CC(C)C)[C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 744399195 ZEYZQOACXNFMFP-HOTGVXAUSA-N 404.554 -0.220 30 10 HBEE 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C#CCN(CCOC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@]1(O)CCO[C@@H]1C 1359024783 VVVGKAIBACDNOJ-RKVPGOIHSA-N 412.512 -0.194 30 10 HBEE COC[C@@]1(CN(C)C)COCCN1C(=O)C/N=C1/NS(=O)(=O)c2ccccc21 1438821365 OIVNKKFYFINNHT-SFHVURJKSA-N 410.496 -0.469 30 10 HBEE C=CCNS(=O)(=O)c1cccc(C(=O)NCc2cn(CCOC)c(=O)nc2O)c1 1455127382 JFQHEVIWGNIWAE-UHFFFAOYSA-N 422.463 -0.010 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cnn(Cc3ccccc3)c2N)CC1 1471451159 OVOQJDWPXHTGHE-UHFFFAOYSA-N 402.480 -0.261 30 10 HBEE CNC(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C[C@H](C)C#N 1554486116 FZWZMMSFOUSBRH-OLZOCXBDSA-N 413.504 -0.657 30 10 HBEE Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(=O)CSCCC#N 1652879252 JHWOORJAPCKKRF-UHFFFAOYSA-N 400.482 -0.051 30 10 HBEE C#CCN(CCOC)c1nnc(Cc2cccnc2)n1C[C@]1(O)CCS(=O)(=O)C1 1740686000 CPIRWUDPQJFPKS-LJQANCHMSA-N 419.507 -0.101 30 10 HBEE C#C[C@@H](C)N(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCNS(=O)(=O)CC 1760118141 YVQIWOIWWMOZOL-CHWSQXEVSA-N 403.530 -0.423 30 10 HBEE C=CCN([C@@H]1CCN(C)C1=O)[C@@H]1CCN(C(=O)c2cn(C)c(=O)cc2OC)C1=O 1854174307 CTOYWPRTPVAZLY-HUUCEWRRSA-N 402.451 -0.146 30 10 HBEE CN(CCS(N)(=O)=O)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2267375691 KRNDWLQFHZSNHB-UHFFFAOYSA-N 410.348 -0.044 30 10 HBEE COC[C@H](NS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1)C(=O)O 2284398602 ZTTAFMUKCMWPOV-VIFPVBQESA-N 406.291 -0.039 30 10 HBEE COc1ccc(/C=N/Nc2nc3c(N)ncnc3n2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)cc1 1753482 FKUNDSQGUUSYPH-SLYZKRDOSA-N 415.410 -0.525 30 10 HBEE CCN1C(=O)[C@@H]2CN(C(=O)c3ccc(C)c(S(=O)(=O)NCC#N)c3)CCN2C1=O 610636588 IFIZWKCEJRNUBK-AWEZNQCLSA-N 419.463 -0.095 30 10 HBEE C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N(C)CCN1CCCS1(=O)=O 610810734 BFRMWKYGAIOCRJ-ZDUSSCGKSA-N 414.509 -0.281 30 10 HBEE N#CC(C#N)=c1sc(=Cc2cnn3ccccc23)c(=O)n1CCN1CCOCC1 729671295 FQJAVZHZHXBNHJ-UHFFFAOYSA-N 406.471 -0.084 30 10 HBEE COCC#CC(=O)N1CCN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2C)CC1 1136285114 QGFOHRSGGPIWSX-UHFFFAOYSA-N 414.505 -0.119 30 10 HBEE C=CCN1C(=O)C(=O)N(CC(=O)NCCNc2ccc(C(=O)OCC)cn2)C1=O 1457159908 FEFLGVXUKPPANA-UHFFFAOYSA-N 403.395 -0.237 30 10 HBEE C=CCS(=O)(=O)CCn1c(-c2cnn(C)c2)nnc1N1CCC(C(N)=O)CC1 1508139754 JGYXYLHLSSIUTG-UHFFFAOYSA-N 407.500 -0.019 30 10 HBEE C=CCN1C(=O)C(=O)N(CC(=O)Nc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)C1=O 1544694363 RNIHREZGIOGXOM-GFCCVEGCSA-N 423.451 -0.225 30 10 HBEE C#CCN(CC(=O)OC(C)(C)C)S(=O)(=O)c1cnc2c(c1)c(O)nc(=O)n2C 1561725389 WAHCLLHILUXXDZ-UHFFFAOYSA-N 408.436 0.000 30 10 HBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CCCNC(C)=O)[C@H]1CCS(=O)(=O)C1 1588029974 NKFWPZOLWUYSBE-HNNXBMFYSA-N 424.527 -0.431 30 10 HBEE C#CCNS(=O)(=O)c1ccc(C(=O)NN2C(=O)[C@H]3[C@H]4C=C[C@@H](O4)[C@@H]3C2=O)cc1 1644213322 FAWFFEUEUKYDSJ-KBXIAJHMSA-N 401.400 -0.819 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCC(=O)N(C)Cc2ccccc2)CC1 1682701549 YPRDZZZQPNXFNL-UHFFFAOYSA-N 407.496 -0.560 30 10 HBEE C=CCNC(=O)Cn1c(N2CCN(C(=O)C(=O)NC3CC3)CC2)nnc1C(C)(C)C 1722704658 WHQZCCIOUHTLDV-UHFFFAOYSA-N 417.514 -0.195 30 10 HBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCOCC(F)F 1740610958 PNDFZRGZTQVMOA-LBPRGKRZSA-N 407.443 -0.038 30 10 HBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1Cc1cnn(C)c1)[C@@H]1CCS(=O)(=O)C1 1760188614 PPCSMHOANWPVJM-CABCVRRESA-N 417.495 -0.362 30 10 HBEE N#CCS(=O)(=O)N1CC[C@H](N2CCN(C(=O)[C@H]3Cc4ccccc43)C(=O)C2)C1 1856845741 KOZCCCYSZGSIIU-RDJZCZTQSA-N 402.476 -0.075 30 10 HBEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)N=[S@]2(=O)CC[C@H](N)C2)n1 2282842858 DWWUZGGHVHPLGS-FORDYWAESA-N 404.323 -0.393 30 10 HBEE CC(=O)Nc1ccc(C#CCNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 96350251 AXWTWWTXDPXJDI-UHFFFAOYSA-N 408.418 -0.440 30 10 HBEE N#Cc1ccc(CNC(=O)CN2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1 520173047 GQZHUCHYVUHLAO-UHFFFAOYSA-N 407.496 -0.631 30 10 HBEE C=CC[C@H](CO)CNC(=O)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1 538170026 LZSQGRANXXQRLB-HNNXBMFYSA-N 424.523 -0.138 30 10 HBEE O=C(CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1)NCCN/C(O)=C1/N=CC=CC1=O 1136671322 FBINSEZTIVSTEM-DPVDZEFZSA-N 402.407 -0.819 30 10 HBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCOCCN(C)C 1358949055 RPTQOFSYAVQHMG-OAHLLOKOSA-N 414.532 -0.741 30 10 HBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(C)COC1 1358978979 ZNDWJFCDJKQDHC-HNNXBMFYSA-N 407.496 -0.280 30 10 HBEE C#CCN1CCN(c2nnc(CN3CCCC3=O)n2CC(=O)N2CCOCC2)CC1 1588865332 TZMOSOKNDZGCMF-UHFFFAOYSA-N 415.498 -0.986 30 10 HBEE C#CCNS(=O)(=O)c1ccc(C(=O)NC[C@@]2(CO)COCC3(CCC3)N2C)cc1 1633187618 LXPMTCZJYOWKDI-HXUWFJFHSA-N 421.519 -0.056 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H]2CCN(C)C[C@@H]2c2cnn(C)c2)CC1 1636479608 CIXQKIGGXICVRK-IAGOWNOFSA-N 408.528 -0.933 30 10 HBEE C=CCN(c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)NC)C1CC1 1705854817 OQNIROLFULJYSH-CQSZACIVSA-N 412.516 -0.098 30 10 HBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H](F)COC)CC1 1722430856 BUXWOIMABWWCEU-KBPBESRZSA-N 402.496 -0.372 30 10 HBEE C#CCN1CCN(c2nnc(Cc3ccncc3)n2CCS(=O)(=O)NC)CC1 1748994249 WCGAZDVBMNVXHI-UHFFFAOYSA-N 403.512 -0.432 30 10 HBEE C=CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1749625914 CWVKGWFGWPELBE-HNNXBMFYSA-N 403.487 -0.604 30 10 HBEE C=CCN1C[C@@H](C(=O)N2CCN(C[C@@H]3CCS(=O)(=O)C3)C(C)(C)C2=O)CC1=O 1854381150 QZUJXXZSZAMUJK-GJZGRUSLSA-N 411.524 -0.095 30 10 HBEE CC1(C)OB(c2scnc2CS(=O)(=O)N2CCO[C@H](CN)C2)OC1(C)C 2282498911 LBDVRWYMJGBSHL-LLVKDONJSA-N 403.335 -0.068 30 10 HBEE Nc1nc(O)c2nc(NN=Cc3ccccc3)n([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1 254498886 HELOVHZIIJLKJA-ADGXKJENSA-N 401.383 -0.828 30 10 HBEE C=CCNC(=O)CN1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1 560866893 NCYQBLXEINSPEW-UHFFFAOYSA-N 405.480 -0.717 30 10 HBEE C=CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2cnn(CCC)c2)c1=O 735068981 KGMOMGQLLDQCNA-UHFFFAOYSA-N 401.492 -0.032 30 10 HBEE C=CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](C(N)=O)C1 1286701088 VDSIIJIXAWZPTG-KBPBESRZSA-N 412.516 -0.111 30 10 HBEE C=CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@@H](S(=O)(=O)NCC)C1 1301429227 LALBZBISOSLHHO-VXGBXAGGSA-N 406.534 -0.408 30 10 HBEE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCOCC3)n2Cc2ccc(C#N)o2)C1 1302487712 ZRVZDLMHDCPJFR-OAHLLOKOSA-N 422.467 -0.039 30 10 HBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1C[C@@H]2CCC(=O)N[C@H]2C1 1359331713 GNVWCYYIAVDRNN-IHRRRGAJSA-N 422.511 -0.455 30 10 HBEE C[C@@H](CC(=O)N(C)N1CCS(=O)(=O)CC1)/N=C1/NS(=O)(=O)c2ccccc21 1455777289 AUVAUYYJHNXCDF-LBPRGKRZSA-N 414.509 -0.393 30 10 HBEE C#CC[C@H](CCOC)NC(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1 1479062415 UPJSDIKPYMHZKQ-MRXNPFEDSA-N 401.533 -0.766 30 10 HBEE C#CCN(CCOC)c1nnc(COCC)n1CC1(O)CCS(=O)(=O)CC1 1507714283 LRMYXHYWNRKWDQ-UHFFFAOYSA-N 400.501 -0.160 30 10 HBEE N#C[C@]12CN(C(=O)C/N=C3/NS(=O)(=O)c4ccccc43)C[C@H]1CS(=O)(=O)C2 1636512634 NLYXPZUOXAAJRZ-MEDUHNTESA-N 408.461 -0.878 30 10 HBEE C#CCN(c1nnc(-c2cnn(C)c2)n1C[C@@H](COC)OC)[C@@H]1CCS(=O)(=O)C1 1689988563 RTBHFWXGJPNIDF-CVEARBPZSA-N 422.511 -0.033 30 10 HBEE C[C@@H](NS(C)(=O)=O)c1nnc(N2C[C@@H]3OCO[C@@H]3C2)n1Cc1ccc(C#N)o1 1723964749 SXOMYIFVQUWWMP-HONMWMINSA-N 408.440 -0.037 30 10 HBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CC(=O)NC(C)C)[C@@H]1CCS(=O)(=O)C1 1740615467 FJAQJJSYHQNRBA-CQSZACIVSA-N 424.527 -0.432 30 10 HBEE C#CCN(CC#C)c1nnc([C@H]2OCC[C@H]2COC)n1C[C@]1(O)CCS(=O)(=O)C1 1748874805 FFCJORFCMMLKGJ-TXPKVOOTSA-N 422.507 -0.376 30 10 HBEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CCN2C(=O)CC[C@H]2C1 1749721946 XLPZJSCDPJYDSN-AWEZNQCLSA-N 424.527 -0.172 30 10 HBEE C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@@H](O)C4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO 1848439807 JMLVUNXTZIEEPY-BGGFACFZSA-N 410.438 -0.409 30 10 HBEE C=C[C@@]1(CO)COCCN1C(=O)[C@@]1(NC(=O)OC(C)(C)C)CCS(=O)(=O)C1 2199861287 OVPWZXGIOVOGGE-IAGOWNOFSA-N 404.485 -0.156 30 10 HBEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)NC2CCS(=O)CC2)n1 2282419615 QHKFUWCREGJWMN-UHFFFAOYSA-N 403.335 -0.091 30 10 HBEE CC(=O)N[C@H]1/C(=N/OC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 103645581 PMNZTSIWBRXCQW-HSEVXNGXSA-N 402.356 -0.807 30 10 HBEE C[C@@H]1OC(=O)C2=C1CS[C@@H]([C@H](NC(=O)/C(=N/O)c1csc(N)n1)C(=O)O)N2 221971554 DKFLDACXFQGVEO-RDGFXADJSA-N 413.437 -0.665 30 10 HBEE in-vitro Cc1nc(CN2CCN(C(=O)C/N=C3/NS(=O)(=O)c4ccccc43)CC2)n[nH]1 736151175 VYYZUWVIARQSGQ-UHFFFAOYSA-N 403.468 -0.504 30 10 HBEE C=CCNS(=O)(=O)c1cc(C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2OC)ccc1F 1131003216 HCAPENITWSOXLN-OLZOCXBDSA-N 406.457 -0.168 30 10 HBEE CS(=O)(=O)NC[C@@H]1COCCN1C(=O)[C@@H]1CC(=O)N(c2ccc(C#N)cc2)C1 1132004773 QMVFNFCDDLOBIQ-GDBMZVCRSA-N 406.464 -0.312 30 10 HBEE CS(C)(=O)=NS(=O)(=O)N1CCN(CC(=O)NCc2cccc(C#N)c2)CC1 1460103793 BAHQRJAIRAMTMD-UHFFFAOYSA-N 413.525 -0.236 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H](F)C2CN(C(=O)OC(C)(C)C)C2)CC1 1471450468 AHWTXZADNODOMI-AWEZNQCLSA-N 418.491 -0.197 30 10 HBEE COC(=O)[C@H]1CCCN(CC(=O)N2CCN(c3c(C#N)c(C)nn3C)CC2)C1=O 1537403362 UEBPHEHXYARGKW-AWEZNQCLSA-N 402.455 -0.340 30 10 HBEE C#CCN(CC#C)c1nnc([C@H](C)NS(C)(=O)=O)n1Cc1cn(C2COC2)nn1 1539239607 NHMIQYCVOPOFAZ-ZDUSSCGKSA-N 418.483 -0.828 30 10 HBEE CNS(=O)(=O)N1CCN(C(=O)Nc2ccc(S(=O)(=O)[C@@H](C)C#N)cc2)CC1 1562623171 ADLWERCVPZSKIQ-LBPRGKRZSA-N 415.497 -0.014 30 10 HBEE N#Cc1cccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)N4CCOCC4)[C@@H]32)c1 1616175357 VXBRXFHTKIRNDF-UHDSXZAQSA-N 402.476 -0.410 30 10 HBEE C=CCNS(=O)(=O)c1ccc(C(=O)NCc2nnc3n2CCN(C)C3=O)cc1 1651252237 UZUNLVZGBFLFAX-UHFFFAOYSA-N 404.452 -0.242 30 10 HBEE C#CCN(CC#CC)c1nnc(C(=O)N2CCCC2)n1C[C@@]1(O)CCS(=O)(=O)C1 1690030509 WMOYJFZTKXJURG-IBGZPJMESA-N 419.507 -0.473 30 10 HBEE C#CCN(CC#CC)c1nnc(-c2cnn(C)c2)n1C[C@]1(O)CCS(=O)(=O)C1 1705595542 XBHXUGUJMWJHCI-GOSISDBHSA-N 402.480 -0.309 30 10 HBEE C#CCN(c1nnc(C2CCC2)n1CCNS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1740623091 NYNNANRLXYLQEN-AWEZNQCLSA-N 415.541 -0.279 30 10 HBEE C=CCNC(=O)Cn1c(CNC(=O)c2cccs2)nnc1N1CCNC(=O)C1 1740963729 VQQIVGQXADANAM-UHFFFAOYSA-N 403.468 -0.492 30 10 HBEE C#CCSCCn1c(C(=O)NC(C)C)nnc1N1CCN(S(C)(=O)=O)CC1 1749020630 YZVPQCBUFPUTLG-UHFFFAOYSA-N 414.557 -0.136 30 10 HBEE CC1(C)OB(c2cnc(N3CCC(CNC(=O)[C@H](O)CO)CC3)nc2)OC1(C)C 204877310 NUSYHGGTKIHYNR-OAHLLOKOSA-N 406.292 -0.538 30 10 HBEE N#C[C@@H]1CN(S(=O)(=O)NC[C@@H]2CN(C(=O)c3ccccc3)[C@H]3CCN2C3)CCO1 409491540 ADFVSAYGWJKWLC-RCCFBDPRSA-N 419.507 -0.356 30 10 HBEE N#Cc1cc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)ccc1Cl 508147707 LMRAIXCIBHFITN-CABCVRRESA-N 419.912 -0.012 30 10 HBEE C#CCN(CC#C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCC[C@@H]1NC(=O)NC1=O 1300538061 MUWTYTIVEQNLGO-KGLIPLIRSA-N 418.479 -0.759 30 10 HBEE C#CCN(CC#CC)c1nnc(C(=O)N2CCCC2)n1CCS(=O)(=O)N(C)C 1300553595 LLLZJGYCJNJDMI-UHFFFAOYSA-N 406.512 -0.132 30 10 HBEE N#Cc1ccc(N2CCN(C(=O)NC[C@@]34COCCN3C(=O)COC4)CC2)nc1 1313168370 UCSZBZCCLGXTMG-IBGZPJMESA-N 400.439 -0.587 30 10 HBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(CCOC)cc2)CC1 1464365373 QSLUBRKVVZZNAG-UHFFFAOYSA-N 401.510 -0.351 30 10 HBEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCO[C@H](C#N)C3)n2[C@@H]2C[C@H]2CF)C1 1505138319 NAKAPGFIRALOPL-DGAVXFQQSA-N 414.463 -0.130 30 10 HBEE C#CCN(c1nnc([C@@H]2CCOC2)n1CCNC(=O)C1CC1)[C@@H]1CCS(=O)(=O)C1 1539219726 DROCKMDVZVYHBE-HZPDHXFCSA-N 421.523 -0.065 30 10 HBEE CO[C@]1(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCO[C@H](C#N)C2)CCOC1 1619057032 CTQUWTIQLBOADQ-VBQJREDUSA-N 411.484 -0.286 30 10 HBEE C#CCSCCn1c([C@@H]2CCC(=O)N2)nnc1N(C)CCNS(C)(=O)=O 1690170262 CZCXKJZEWJQDTH-LBPRGKRZSA-N 400.530 -0.419 30 10 HBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CC(=O)NCC=C)CC1 1749010454 RYRTZTDDEKVZOD-HNNXBMFYSA-N 413.482 -0.503 30 10 HBEE C[C@@H]1C(=O)N(C(=O)C2CN(S(C)(=O)=O)C2)CCN1CCOc1ccc(C#N)cc1 1855879718 OGLPHMDYGDRPIA-CQSZACIVSA-N 420.491 -0.112 30 10 HBEE COC[C@](C)(CCO)NCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 430991568 GKMCXYIVIIZNSL-IBGZPJMESA-N 424.523 -0.232 30 10 HBEE [O][S@@+]1(=O)CC[C@H](N2CCN(C(=O)CCC[n+]3n[nH]c4ccccc4c3=O)CC2)C1 617523792 LLPVZZVFLMBADR-HNNXBMFYSA-O 420.515 -0.248 30 10 HBEE COCCN(C(=O)CN1CCN(c2ncccc2C#N)CC1)[C@H]1CCS(=O)(=O)C1 619510042 FOZUCEIPKVKING-KRWDZBQOSA-N 421.523 -0.263 30 10 HBEE C#CCN(C(=O)C1CCN(c2ccc3nncn3n2)CC1)[C@H]1CCS(=O)(=O)C1 1318530830 GMHMKTDVGDNINC-HNNXBMFYSA-N 402.480 -0.010 30 10 HBEE 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C#CCN(CCOC)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@]1(O)CCN(C)C1 1588574838 UIZFTZLCWSOKFY-PBHICJAKSA-N 414.532 -0.959 30 10 HBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N(CC)[C@H]1CCS(=O)(=O)C1 1595536449 AEXGFIUEPZQDOH-QWHCGFSZSA-N 410.500 -0.455 30 10 HBEE N#Cc1cccc(NC(=O)N[C@@H]2[C@H]3CO[C@@H](O3)[C@@H](N3CCC(C(N)=O)CC3)[C@H]2O)c1 1616151118 CUEFDEDNWARIDO-GJGATLCTSA-N 415.450 -0.270 30 10 HBEE Cn1ncc(I)c1C(=O)NCCn1cc(C#N)c(O)nc1=O 1646147461 ICXBMTCWYOUEKF-UHFFFAOYSA-N 414.163 -0.411 30 10 HBEE N#Cc1cn(CCNC(=O)NC[C@H](N2CCOCC2)C(F)(F)F)c(=O)nc1O 1682353332 FTUWLMUOCNPVCF-NSHDSACASA-N 404.349 -0.617 30 10 HBEE CNS(=O)(=O)N1CCN(C(=O)NC2CCN(c3ccc(C#N)cn3)CC2)CC1 1683842904 DAORBNOGZKRCPH-UHFFFAOYSA-N 407.500 -0.287 30 10 HBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@H]1C 1705904638 UCNLHEKLWLHMEO-UONOGXRCSA-N 412.516 -0.098 30 10 HBEE C=CCO[C@@H]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2nncn2C)C1 1722710233 FSRKEBARGDLXRM-QWHCGFSZSA-N 410.504 -0.154 30 10 HBEE COCCN1CCN(c2nnc(C)n2CCN/C(O)=C2/N=CC=CC2=O)CC1=O 1749872817 OCGCDCFNLVZYOK-MSUUIHNZSA-N 403.443 -0.592 30 10 HBEE C=CCN1C[C@@H](C(=O)N2CCN([C@H]3CCN(S(=O)(=O)C4CC4)C3)CC2=O)CC1=O 1855024752 AGBRSCKSKKIBFB-GJZGRUSLSA-N 424.523 -0.742 30 10 HBEE C[C@H](CNS(=O)(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1)S(N)(=O)=O 2282424946 IXZZVXXAYUCUMI-LLVKDONJSA-N 404.319 -0.059 30 10 HBEE C#CCn1ccc(CN(CCOC)C(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)n1 790103991 GDPRXVRQDZZUCC-UHFFFAOYSA-N 403.464 -0.011 30 10 HBEE COC(=O)[C@H](NC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21)c1ccnn1C 1163046632 LGFYQHZAKZBJKA-OAHLLOKOSA-N 405.436 -0.121 30 10 HBEE CN1C(=O)CO[C@H](C(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)[C@H]1c1cccnc1 1463162852 HSGDHABSILGNNT-JXSMBQFASA-N 404.448 -0.623 30 10 HBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@](C)(C(=O)NC)C1 1508092503 QEXYABUEHFTVDN-FZKQIMNGSA-N 424.527 -0.555 30 10 HBEE CC(C)c1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)NCC(=O)NCC#N)cc1 1636040107 BNFOXVHBIYOMIA-GDBMZVCRSA-N 408.480 -0.310 30 10 HBEE 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C=CCCn1cc(C(=O)N2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)nn1 1291777999 PTRIDGGOSVSNOW-CYBMUJFWSA-N 417.513 -0.871 30 10 HBEE C#CCN(C(=O)NC1C[C@@H]2CC[C@H](C1)N2CC(=O)N(C)C)[C@H]1CCS(=O)(=O)C1 1342569612 PEQCYKDPPCLUKG-HMQMGEFJSA-N 410.540 -0.098 30 10 HBEE C#CC1(O)CN(CCS(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)C1 1460900322 IVBNZCOZGRJQAM-UHFFFAOYSA-N 407.492 -0.050 30 10 HBEE C#CCN1CCN(c2nnc(C(=O)NC(C)C)n2C[C@H]2CCCS(=O)(=O)C2)CC1 1539427376 CNVDSUVEGAGPMH-MRXNPFEDSA-N 422.555 -0.004 30 10 HBEE N#CCCNS(=O)(=O)c1ccc(C(=O)NCC23COCCN2CCOC3)cc1 1586223872 JBIUEVAAGIAHNO-UHFFFAOYSA-N 408.480 -0.290 30 10 HBEE CN1C(=O)C[C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1=O 1635084627 WMAYVXBTFNUUKD-OAHLLOKOSA-N 404.448 -0.168 30 10 HBEE C#CCSCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC(=O)N(C)[C@@H](C)C1 1690155032 CXRLUHYOCPHNKH-QWHCGFSZSA-N 414.557 -0.078 30 10 HBEE C=CCNC(=O)Cn1c([C@@H]2CCOC2)nnc1N1CCCN(S(C)(=O)=O)CC1 1690670739 HYHHGDCGZVSDFQ-CQSZACIVSA-N 412.516 -0.444 30 10 HBEE C#CCN(CC#C)c1nnc(Cn2nc(C)cc2C)n1C[C@]1(O)CCS(=O)(=O)C1 1705585102 KQWRDASMFZBJPX-LJQANCHMSA-N 416.507 -0.238 30 10 HBEE C=CCN1CC[C@H](N2CCN(C(=O)COc3ccc(-n4cnnn4)cc3)C(=O)C2)C1 1853729321 MMPUUPKHURFMOD-KRWDZBQOSA-N 411.466 -0.028 30 10 HBEE C[C@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)nn2C)CC[S@]1=O 2282851705 GBJPOLQLTNIFHR-JPQMIFPKSA-N 403.335 -0.139 30 10 HBEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC(=C)C)CC1 802559723 WDIRSMFRGDKESN-INIZCTEOSA-N 408.528 -0.058 30 10 HBEE Cn1nc(I)cc1C(=O)NCCn1cc(C#N)c(O)nc1=O 1148393268 UWKHGEYKZHRJHR-UHFFFAOYSA-N 414.163 -0.411 30 10 HBEE C#CCN(CC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCOCCS(C)(=O)=O 1507689149 HMFBALVHIJFABU-CQSZACIVSA-N 418.541 -0.299 30 10 HBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC(=O)N(C)CC)CC1 1507733013 ZZXMECIOHNCERD-OAHLLOKOSA-N 408.528 -0.586 30 10 HBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@H](COC)OC)CC1 1588923959 RSOXJROWJNVOPD-HOTGVXAUSA-N 418.498 -0.144 30 10 HBEE C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCO[C@H](CS(C)(=O)=O)C1 1598194215 OBDXOEBGMDVVCZ-OCCSQVGLSA-N 415.493 -0.503 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H](C(C)C)N2C[C@H](C)O[C@H](C)C2)CC1 1636475754 WDTAKWILXOFYIV-IXDOHACOSA-N 400.545 -0.268 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)CNC(=O)c2c(F)cccc2Cl)CC1 1644284666 BKKRFVCWGPSCQK-UHFFFAOYSA-N 416.862 -0.179 30 10 HBEE C#CCN1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@@]2(O)CCO[C@@H]2C)CC1 1690109060 FGCGPVZFMQNYDV-UZLBHIALSA-N 402.499 -0.191 30 10 HBEE C=CC1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCNS(C)(=O)=O)CC1 1705781103 PMCWKGZIRUOKAM-GFCCVEGCSA-N 420.561 -0.160 30 10 HBEE C#C[C@]1(C)CCCN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)NC 1749066181 HMYORWPIJNZJQR-KBXCAEBGSA-N 424.527 -0.261 30 10 HBEE C[C@H]1C[S@@](=O)CCN1S(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)cnn1C 2282860056 VAHHZTLOCQJMCD-FTJNGKRUSA-N 403.335 -0.139 30 10 HBEE C#CCNC(=O)CN1CCCN(C(=O)[C@H](C)NS(=O)(=O)c2ccccc2F)CC1 733150773 UDEBEXZJSIVQIS-HNNXBMFYSA-N 424.498 -0.224 30 10 HBEE 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C#CCSCCn1c([C@@H]2CCC(=O)N2)nnc1N1C[C@@H](O)[C@H](CC(=O)OC)C1 1749033888 PYQYHPJFMPFXCX-HZSPNIEDSA-N 407.496 -0.044 30 10 HBEE C#CCOc1cn(CCCN2CCCC2=O)c(CN2CCN(CCO)CC2)cc1=O 1870558983 PYNNRWCQRRHOFX-UHFFFAOYSA-N 416.522 -0.017 30 10 HBEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)N2CC(C#N)C2)[C@H]2CS(=O)(=O)C[C@H]21 2174785423 YXASNIWNHVSFIQ-OLZOCXBDSA-N 420.513 -0.595 30 10 HBEE COCC1(NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)CNC1 2282841007 RLKCSCRGFSYLOE-UHFFFAOYSA-N 403.335 -0.150 30 10 HBEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N=[S@](C)(=O)C1CNC1 2282857916 OQEZBNXHMQPKJH-RUZDIDTESA-N 404.323 -0.522 30 10 HBEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)s2)OC1(C)C 2284414925 KQUWIRUPIOIHRP-MRVPVSSYSA-N 404.275 -0.346 30 10 HBEE C=CCNC(=O)CN1CCN(C(=O)Nc2ccc(C[C@@H]3NC(=O)NC3=O)cc2)CC1 481088243 GRMQRDVNFVDSDT-INIZCTEOSA-N 414.466 -0.111 30 10 HBEE C=CCNC(=O)CN1CCN(C(=O)NCc2cccc(S(=O)(=O)NC)c2)CC1 604171956 YYGBIAPXGYLZRM-UHFFFAOYSA-N 409.512 -0.276 30 10 HBEE N#Cc1cccc(CC(=O)OCC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c1 750430544 OFMQGAAISZWOEW-QGZVFWFLSA-N 405.476 -0.025 30 10 HBEE C#CC1(O)CCN(CC(=O)N(CCOC)c2c(O)nc(=O)n(CCCC)c2N)CC1 1460514812 NCDJQHGMJPYGCO-UHFFFAOYSA-N 421.498 -0.229 30 10 HBEE CS(C)(=O)=NS(=O)(=O)N1CCN(C(=O)[C@@H](O)c2ccc(C#N)cc2)CC1 1627513898 OFJWDKRZYDJYDZ-AWEZNQCLSA-N 400.482 -0.292 30 10 HBEE Cn1c(N2CCn3ncc(I)c3C2)c(C#N)c(=O)n(C)c1=O 1651446839 LEAGCKAHBUFZSS-UHFFFAOYSA-N 412.191 -0.223 30 10 HBEE C#CCN(CC#C)c1nnc([C@H]2CCC(=O)N2)n1C[C@H]1CCN(S(C)(=O)=O)C1 1748844533 UWRVESGWJFXYIH-LSDHHAIUSA-N 404.496 -0.417 30 10 HBEE C=CCN(C(=O)c1cc2c(=O)n(C)c(=O)n(C)c2n1CCOC)[C@H]1CCN(C)C1=O 1849240096 WCAWXDFCUIMKRU-AWEZNQCLSA-N 417.466 -0.456 30 10 HBEE C=CCN(C(=O)c1cc2c(=O)n(C)c(=O)n(C)c2n1CCOC)[C@@H]1CCN(C)C1=O 1849240097 WCAWXDFCUIMKRU-CQSZACIVSA-N 417.466 -0.456 30 10 HBEE C=CCN(C[C@@H]1CC(=O)N(C(=O)Cn2nc(C)ccc2=O)C1)[C@H]1CCN(C)C1=O 1857236738 LOVQVYLHYAAXHN-HOTGVXAUSA-N 401.467 -0.354 30 10 HBEE CC1(C)OB(c2scnc2CS(=O)(=O)N2C[C@H](O)[C@@H](CO)C2)OC1(C)C 2282499279 OHONETQCYBIPSB-PWSUYJOCSA-N 404.319 -0.443 30 10 HBEE CC1(C)OB(c2scnc2CS(=O)(=O)N2CCO[C@H](CO)C2)OC1(C)C 2282842350 XCABUBOWEMXGKU-NSHDSACASA-N 404.319 -0.035 30 10 HBEE CC1(C)OB(c2cnc(N3CCC(CNC(=O)[C@@H](O)CO)CC3)nc2)OC1(C)C 204877325 NUSYHGGTKIHYNR-HNNXBMFYSA-N 406.292 -0.538 30 10 HBEE C=CCNC(=O)CN1CCN(C(=O)CCN2CCN(C(=O)[C@H]3CCCO3)CC2)CC1 520335092 CKSXDZHBDXGWLW-GOSISDBHSA-N 421.542 -0.854 30 10 HBEE CN(C)C(=O)CCN1CCN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1 562165168 VDTRILZLSQQYIU-UHFFFAOYSA-N 407.496 -0.541 30 10 HBEE N#C[C@@H]1CN([C@@H]2CC(=O)N(c3cccc(S(N)(=O)=O)c3)C2=O)CCN1C1CC1 742267543 SEPNSRUTRJSTGG-GDBMZVCRSA-N 403.464 -0.362 30 10 HBEE C#CCN(CC#C)CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 752302156 CFCXIXNJVKUAMQ-UHFFFAOYSA-N 417.487 -0.141 30 10 HBEE C#CCNS(=O)(=O)c1cccc(C(=O)N2CCCN(C(=O)CNC(C)=O)CC2)c1 1170722018 DSRCMHAJVXFBFV-UHFFFAOYSA-N 420.491 -0.591 30 10 HBEE C[C@H](C(=O)N(CCCN1CCOCC1)[C@H]1CCS(=O)(=O)C1)n1cnc(C#N)n1 1322576156 SADLTTOZNYDVPL-CABCVRRESA-N 410.500 -0.551 30 10 HBEE CC(C)CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N1C[C@H]2CS(=O)(=O)C[C@]2(C#N)C1 1456203809 COWPLJIUFAYACX-JOQOYGCGSA-N 407.496 -0.120 30 10 HBEE C#CCN(c1nnc([C@H]2CCOC2)n1Cc1nncn1C)[C@H]1CCS(=O)(=O)C1 1507631492 DRVYLVBZBJWOQX-KBPBESRZSA-N 405.484 -0.415 30 10 HBEE C=CCN1C(=O)C(=O)N(CC(=O)NC[C@H]2CS(=O)(=O)c3ccccc3O2)C1=O 1585719107 ZFXVSHCYOBRLQD-NSHDSACASA-N 407.404 -0.686 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)C2CCN([C@@H]3CCSC3)CC2)CC1 1644285148 JOPVUEFMSLDXQO-MRXNPFEDSA-N 400.570 -0.184 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cccc(N3CCNC3=O)c2)CC1 1665935453 GHDMKWSJDIAXGD-UHFFFAOYSA-N 406.468 -0.167 30 10 HBEE C=C(C)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1760345117 IKGGYQWVNKYZJS-INIZCTEOSA-N 417.514 -0.214 30 10 HBEE C=CCN1CCN(C(=O)c2cc3c(=O)n(C)c(=O)n(C)c3n2CCOC)C(=O)C1 1855278810 GXSNQRBSIVJKHZ-UHFFFAOYSA-N 403.439 -0.845 30 10 HBEE C=CCn1cc(OCC(=O)NCCOC)c(=O)cc1CN1CCC(C(N)=O)CC1 1870521084 GACAEMVBSOCPFH-UHFFFAOYSA-N 406.483 -0.127 30 10 HBEE C#CCN1CC[C@@H](NS(=O)(=O)C[C@H](NC(=O)OCc2ccccc2)C(=O)O)C1 2258186122 YVWMVMASFCCZJM-CVEARBPZSA-N 409.464 -0.007 30 10 HBEE CC1(C)OB(c2sc(S(=O)(=O)NC[C@H](O)C(N)=O)cc2Cl)OC1(C)C 2267353506 LKUSAPIPEVTWSW-QMMMGPOBSA-N 410.710 -0.175 30 10 HBEE C[C@@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)nn2C)CC[S@]1=O 2282851707 GBJPOLQLTNIFHR-SSINHNECSA-N 403.335 -0.139 30 10 HBEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NCCCC[S@@](C)=O 2282864344 DVXTUYDFYCVREJ-RUZDIDTESA-N 406.339 -0.449 30 10 HBEE Cc1cc(C#N)ccc1C(=O)N1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1 438825138 HLIGJCIJNOODNE-INIZCTEOSA-N 404.492 -0.072 30 10 HBEE C=CCNC(=O)CN1CCN(C(=O)N[C@@H]2CCN(c3ccccc3C(N)=O)C2)CC1 604198597 XFCLXHWPLTVPOR-MRXNPFEDSA-N 414.510 -0.006 30 10 HBEE C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)OCC)c1 785431099 DRMWNOPBDXMTQK-QWHCGFSZSA-N 409.464 -0.216 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccccc2SCC(N)=O)CC1 1196415622 XSGQLIGAFWLFMD-UHFFFAOYSA-N 411.509 -0.119 30 10 HBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CC(=O)N(C)CC)[C@H]1CCS(=O)(=O)C1 1300480121 YAEBYKVRUKSFJQ-AWEZNQCLSA-N 424.527 -0.479 30 10 HBEE C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)NCC1(S(=O)(=O)N(C)C)CC1 1479333572 ZILQDCFDPMNZOG-CYBMUJFWSA-N 407.500 -0.008 30 10 HBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCOC3)n2CCS(C)(=O)=O)CC1 1588929488 BDRDWLOKSCZRRQ-HNNXBMFYSA-N 409.512 -0.208 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cccn2CCN2CCOCC2)CC1 1650846238 OMNKDCBOGPJGJZ-UHFFFAOYSA-N 409.512 -0.954 30 10 HBEE CNC(=O)COc1cccc(CNC(=O)N2C[C@H]3CS(=O)(=O)C[C@]3(C#N)C2)c1 1682358398 QGDMISLVBVOGKY-KSSFIOAISA-N 406.464 -0.109 30 10 HBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CC[C@@H]2OC(=O)O[C@@H]2C1 1740951188 SDRGQWDMRYRLEP-QWHCGFSZSA-N 404.427 -0.070 30 10 HBEE Cn1ccc(CCn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCO[C@@H](C#N)C2)n1 1748023605 GGAGROYGNXRDHH-ZFWWWQNUSA-N 405.484 -0.115 30 10 HBEE CC1(C)OB(c2ccsc2S(=O)(=O)NC[C@@H]2NC[C@H](O)[C@H]2O)OC1(C)C 2282329120 IDWCMQDBHOLCKM-SRVKXCTJSA-N 404.319 -0.981 30 10 HBEE CC(C)[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)n1nnc2ccccc2c1=O 33540038 XVBIFBXVSZPFNL-UONOGXRCSA-N 403.443 -0.388 30 10 HBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 1213521797 DARVWCUFYNOJSJ-UHFFFAOYSA-N 401.495 -0.535 30 10 HBEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)NC 1286432046 WDQGADWDLHWZHG-OAHLLOKOSA-N 422.511 -0.790 30 10 HBEE C#CCN(CC)c1nnc(-c2ccc(-n3cnnn3)cc2)n1CCNS(C)(=O)=O 1286440556 DARFMTUNSKWPLN-UHFFFAOYSA-N 415.483 -0.071 30 10 HBEE C#CCN(CC#C)c1nnc([C@H](C)NS(C)(=O)=O)n1Cc1nnc2n1CCC2 1300509362 KEZWAZYWZNDFBN-ZDUSSCGKSA-N 402.484 -0.453 30 10 HBEE CNS(=O)(=O)CCn1c([C@H]2CCCOC2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1 1315067191 PWIHTKUWBDXGNH-HOCLYGCPSA-N 423.543 -0.102 30 10 HBEE C#CCN1CCN(c2nnc(C(=O)NC(C)C)n2CC2(S(C)(=O)=O)CC2)CC1 1359028600 XQZKRGDWJPRLEO-UHFFFAOYSA-N 408.528 -0.251 30 10 HBEE C#CCN1CCN(c2nnc([C@]3(OCC)CCOC3)n2C[C@@]2(O)CCOC2)CC1 1359031188 SXEGYHFADIXAND-PMACEKPBSA-N 405.499 -0.163 30 10 HBEE C#CCNC(=O)CN1CCN(C(=O)[C@H](CC(=O)OC)NC(=O)OC(C)(C)C)CC1 1623499018 MUMAHNQYSPSVOR-AWEZNQCLSA-N 410.471 -0.664 30 10 HBEE N#Cc1cn(CCNC(=O)Cn2nc(C(F)(F)F)c3c2CCOC3)c(=O)nc1O 1633550714 YLGMISVMKZENQG-UHFFFAOYSA-N 412.328 -0.075 30 10 HBEE Cc1nc(CS(C)(=O)=O)sc1CC(=O)N1C[C@H]2CS(=O)(=O)C[C@]2(C#N)C1 1645270562 SXGAEPHZLWTIRS-NHYWBVRUSA-N 417.534 -0.065 30 10 HBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@@H](C)N(C)C)[C@H]1CCS(=O)(=O)C1 1689978035 KDMBFOPEGXNHIO-CABCVRRESA-N 410.544 -0.007 30 10 HBEE C#CCN(c1nnc(C(C)C)n1CC(=O)N1CCOCC1)[C@@H]1CCS(=O)(=O)C1 1689979883 IVSOQNARDORUOI-OAHLLOKOSA-N 409.512 -0.113 30 10 HBEE C#CCN(c1nnc(CC2CC2)n1C[C@]1(O)CCN(C)C1)[C@@H]1CCS(=O)(=O)C1 1748821008 LGSDBQLYFYVNRL-APWZRJJASA-N 407.540 -0.076 30 10 HBEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N1CC(C[S@](C)=O)C1 2282850748 SNZDNRWKUBQYSH-VWLOTQADSA-N 403.335 -0.282 30 10 HBEE CC(C)(C)OC(=O)N1C[C@@H]2[C@H](CC(=O)N[C@@H]3CCN(O)C3=O)CS(=O)(=O)[C@@H]2C1 1159331301 CBVHHAFAIZEEIH-FDYHWXHSSA-N 417.484 -0.237 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2C[C@H](NC(=O)OC(C)(C)C)C2)CC1 1175514766 HZULGHTXGHTUJH-HDJSIYSDSA-N 400.501 -0.099 30 10 HBEE C#CCNC(=O)c1ccccc1NC(=O)CCS(=O)(=O)NCC(=O)NC(C)C 1464642580 TVFCJSAYQCEBAM-UHFFFAOYSA-N 408.480 -0.178 30 10 HBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCSC1 1507615694 AMGRIQYQSWZQIF-XJKSGUPXSA-N 415.541 -0.452 30 10 HBEE C#CCN(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCCN(CC)S(C)(=O)=O 1507616676 LTFUNHPFMMASHE-AWEZNQCLSA-N 417.557 -0.079 30 10 HBEE C=C(C)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC(OCC(N)=O)CC1 1507823979 OIVBJOXMMLBPQT-GFCCVEGCSA-N 400.505 -0.065 30 10 HBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(C)COCCO1 1539179199 NQWZPTKHBXQIGN-RHSMWYFYSA-N 413.500 -0.514 30 10 HBEE CN(C)S(=O)(=O)N1CC(NC(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1 1564689122 CYYJRCMWCIOZFL-INIZCTEOSA-N 420.495 -0.551 30 10 HBEE C=CCS(=O)(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@H](OC)C1 1595759965 HZLFXWPAXZHCNO-STQMWFEESA-N 421.545 -0.286 30 10 HBEE C#CCN(c1nnc(CN2CCCC2=O)n1CC(C)(C)O)[C@H]1CCS(=O)(=O)C1 1689993813 MBKQPTWUZFHXIM-AWEZNQCLSA-N 409.512 -0.202 30 10 HBEE CS(=O)(=O)NCCn1c([C@H]2CCCOC2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1 1731018943 GGUAFRWSPQCLGW-HOCLYGCPSA-N 423.543 -0.102 30 10 HBEE CC1(C)OB(c2ccsc2S(=O)(=O)NC[C@@H]2NC[C@@H](O)[C@@H]2O)OC1(C)C 2282329118 IDWCMQDBHOLCKM-QJPTWQEYSA-N 404.319 -0.981 30 10 HBEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N=S1(=O)CCOCC1 2282856521 UGXIPTIGSCWWGG-UHFFFAOYSA-N 405.307 -0.094 30 10 HBEE C[C@H]1O[C@H]1[P@](=O)(O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 2333257255 NANUFZGUCHJDPD-KFSMSGCUSA-N 406.324 -0.688 30 10 HBEE CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1cnsc1B1OC(C)(C)C(C)(C)O1 2362572078 WJBFWVRUPFGVRN-GHMZBOCLSA-N 402.303 -0.016 30 10 HBEE OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C(C=NNc1ccccc1)=NNc1ccccc1 254907469 JERMDAVQYBUDDH-FSGKZVOOSA-N 418.450 -0.651 30 10 HBEE N#CCOc1cccc(CC(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)c1 760328588 ZKIYSEJVIFRSNA-UHFFFAOYSA-N 408.480 -0.147 30 10 HBEE C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCN(c3ncccc3C#N)CC2)c1=O 798229317 UASXSZJAAWOCNR-UHFFFAOYSA-N 409.450 -0.410 30 10 HBEE C=CCS(=O)(=O)CCn1c(COCC)nnc1N1CCO[C@@H](C(=O)NC)C1 1286824482 YWAICLLUPYMLCH-CYBMUJFWSA-N 401.489 -0.633 30 10 HBEE C#CCN(CC#C)c1nnc([C@@H]2CCC(=O)N2)n1CCN/C(O)=C1/N=CC=CC1=O 1358977231 HQRXOYPEPCJQMZ-STGLLQLASA-N 407.434 -0.172 30 10 HBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC2(O)CC2)CC1 1359045649 OTGUOTJHKANCNL-HNNXBMFYSA-N 421.523 -0.329 30 10 HBEE C#C[C@H](CO)NC(=O)[C@@H](CCS(C)(=O)=O)NS(=O)(=O)/C=C/c1ccccc1 1468476768 ABKPMERGQULAQV-IEWAYXNBSA-N 414.505 -0.510 30 10 HBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cccc3c2CCN(C)C3)CC1 1475623109 RCMFGQMYIQWJRN-UHFFFAOYSA-N 412.537 -0.552 30 10 HBEE CNC(=O)[C@H]1CN(c2nnc(C(C)C)n2CCN/C(O)=C2/N=CC=CC2=O)CCO1 1503778765 VMMLIWGCDMBDDH-QFVIEVDGSA-N 417.470 -0.121 30 10 HBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCC(=O)N(C)C)CC1 1539447276 PXSXPEZAZVMSNZ-MRXNPFEDSA-N 422.555 -0.196 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCCNC(=O)c2ccccc2)CC1 1681609715 OBTMPBVXRWWHCM-UHFFFAOYSA-N 407.496 -0.399 30 10 HBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@](C)(O)CCOC 1689966093 KVDCRBGFWBPJHE-WMLDXEAASA-N 415.516 -0.532 30 10 HBEE C=CCO[C@H]1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCC[C@@H]2NC(=O)NC2=O)C1 1690696633 GNYFJJJZGVMRCX-MJBXVCDLSA-N 417.470 -0.001 30 10 HBEE C#CCN(c1nnc(-c2cnn(C)c2)n1CC(=O)NCC=C)[C@H]1CCS(=O)(=O)C1 1722362586 VBSFOSMCSKVVDT-HNNXBMFYSA-N 417.495 -0.393 30 10 HBEE C#CCN(c1nnc([C@H]2CCCOC2)n1Cc1ncn(C)n1)[C@@H]1CCS(=O)(=O)C1 1722367962 PEEHQNLIFRIFAA-LSDHHAIUSA-N 419.511 -0.024 30 10 HBEE C#CCN1CCN(c2nnc(Cn3nc(C)cc3C)n2CCS(=O)(=O)NC)CC1 1722442261 XSTVIKRCJKEPBY-UHFFFAOYSA-N 420.543 -0.556 30 10 HBEE C#CCN(C)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H]1CCCS(=O)(=O)C1 1760162929 KAULDORJEQAIEK-QWHCGFSZSA-N 403.530 -0.218 30 10 HBEE CC(=O)NCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@@](F)(C#N)C1 1760675917 XYUHUSPJBVMWLC-XHDPSFHLSA-N 401.468 -0.144 30 10 HBEE C=CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccccc1[N+](=O)[O-] 1865721986 HDXMKBNUGKXNOH-GFCCVEGCSA-N 413.390 -0.011 30 10 HBEE CC1(C)OB(c2csc(S(=O)(=O)NCC3(O)CS(=O)(=O)C3)c2)OC1(C)C 2283080527 DJRPFXZKJGSKQE-UHFFFAOYSA-N 423.343 -0.515 30 10 HBEE C=CCNC(=O)CN1CCN(C(=O)Nc2cccc(C(=O)NCCC(N)=O)c2)CC1 605415698 IGPBDMAHFQGUBG-UHFFFAOYSA-N 416.482 -0.257 30 10 HBEE CCN1CCN(C(=O)CNC(=O)[C@H](C)NS(=O)(=O)c2ccc(C#N)cc2)CC1 1306851487 FGFRJICPUXNEQU-AWEZNQCLSA-N 407.496 -0.495 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCC2(S(C)(=O)=O)CCCCC2)CC1 1313018469 GIXXGMDTTKTHCP-UHFFFAOYSA-N 420.557 -0.471 30 10 HBEE C#CCN(c1nnc(-c2cnccn2)n1CC(=O)N(C)CC)[C@@H]1CCS(=O)(=O)C1 1358961273 VOMPNZGQFANMGQ-CQSZACIVSA-N 417.495 -0.160 30 10 HBEE C#CCNC(=O)C1CCN(C(=O)[C@H](NS(=O)(=O)c2cccs2)[C@@H](C)O)CC1 1448357855 REBAWPHXSACCNU-IUODEOHRSA-N 413.521 -0.236 30 10 HBEE 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CC1(C)OB(c2ccc(S(=O)(=O)NCCNS(N)(=O)=O)s2)OC1(C)C 2267712916 IKYUIIMTRUQCPU-UHFFFAOYSA-N 411.336 -0.881 30 10 HBEE CC1(C)OB(c2sccc2CS(=O)(=O)N[C@@H]2CC(=O)NC2=O)OC1(C)C 2282419511 VRDQEGPLENEXBF-SNVBAGLBSA-N 400.287 -0.118 30 10 HBEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)N2CSC[C@H]2C(=O)O)n1 2284413083 GNYQSJVQCIFLJL-JTQLQIEISA-N 403.291 -0.133 30 10 HBEE C#CCNC(=O)C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O 8643529 WLSVSFUMZSXJTP-LQKXBSAESA-N 402.856 -0.753 30 10 HBEE biogenic CC1(C)OB(c2cnc(N(C3CC3)[C@H]3CCN(C(=O)[C@H](O)CO)C3)nc2)OC1(C)C 204873749 CJWQYNCJEYHNFH-JKSUJKDBSA-N 418.303 -0.301 30 10 HBEE CN(C(=O)CNS(=O)(=O)c1cccc(C#N)c1)[C@@H]1CCN(S(C)(=O)=O)C1 1161376813 AIMQRIRZKQUWAK-CYBMUJFWSA-N 400.482 -0.671 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)CCCNC(=O)c2ccc(F)cc2)CC1 1175515041 PKTBGISIWBCOJS-UHFFFAOYSA-N 410.471 -0.053 30 10 HBEE C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2OC)s1 1453109711 LQVGLFQQPAIQBD-VXGBXAGGSA-N 408.523 -0.317 30 10 HBEE C[C@@H]1CN(c2nccnc2C#N)CCN1S(=O)(=O)CCCN1CCN(C)CC1 1463329432 CTOZDBXQBGNJAH-MRXNPFEDSA-N 407.544 -0.174 30 10 HBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cccc(C#N)c2Cl)CC1 1464368159 MATFOSCKLHQWQK-UHFFFAOYSA-N 402.885 -0.014 30 10 HBEE C#CCN(C(=O)Nc1cccn(CCS(C)(=O)=O)c1=O)[C@H]1CCS(=O)(=O)C1 1562569057 MIZOFZTUPNVOMZ-ZDUSSCGKSA-N 415.493 -0.453 30 10 HBEE C#CCN(c1nnc(C2CC2)n1CCNS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1588049427 GIZXUJAAMHLHTR-CYBMUJFWSA-N 401.514 -0.669 30 10 HBEE C#CCN1CCN(c2nnc([C@@H]3CCCCO3)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1588811472 JYYIGRNSXNZIKX-QFBILLFUSA-N 423.539 -0.176 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccc(OCCOC)nc2)CC1 1675833926 WQUCIWBLQHYOOF-UHFFFAOYSA-N 411.484 -0.598 30 10 HBEE Cc1nnc(N2CCN(c3nccnc3C#N)C[C@H]2C)n1CCS(=O)(=O)N(C)C 1707911028 APCJNIKSACDSNP-CYBMUJFWSA-N 419.515 -0.145 30 10 HBEE C=C(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCS(=O)(=O)CC1 1722523138 CJHVSNRVKNSLGJ-CYBMUJFWSA-N 419.529 -0.578 30 10 HBEE C#CCN(CCOC)c1nnc([C@@]2(OCC)CCOC2)n1CC(=O)N1CCOCC1 1740679872 LSDPAIUQHKHIMK-HXUWFJFHSA-N 421.498 -0.125 30 10 HBEE Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H]1C(=O)NCC#CCN1CCOCC1 1850077618 BZOBLZANBCURPR-MRXNPFEDSA-N 410.496 -0.104 30 10 HBEE CC1(C)OB(c2csnc2C(=O)N2CCN(S(N)(=O)=O)CC2)OC1(C)C 2281796868 ORTTVTMULVBQHE-UHFFFAOYSA-N 402.307 -0.596 30 10 HBEE Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@H]3CCC(=O)NC34CCC4)CC2)c1C#N 431227933 CMTPKZWFSBVFHR-HNNXBMFYSA-N 413.482 -0.434 30 10 HBEE C=CCNC(=O)CN1CCN(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1 682804912 ROXMJNPWPNVNHZ-UHFFFAOYSA-N 409.512 -0.494 30 10 HBEE C#CCNC(=O)CC(=O)N1CCC(=O)NCCN(c2nc([C@H](C)OC)ns2)CC1 952879072 GBJHYNFMGOKZNV-ZDUSSCGKSA-N 422.511 -0.460 30 10 HBEE C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@@H](CO)CN2CCOCC2)s1 1155210488 QPAJXWJZZRCJNS-CYBMUJFWSA-N 403.526 -0.436 30 10 HBEE C=C(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCS(C)(=O)=O 1593636873 UEIJEDLPTINIMP-CYBMUJFWSA-N 421.545 -0.332 30 10 HBEE N#C[C@@H]1CN(c2nnc(Cc3ccccn3)n2CCC[C@@H]2NC(=O)NC2=O)CCO1 1620355997 QBQGKQIVRVNHIK-CABCVRRESA-N 410.438 -0.019 30 10 HBEE C=CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCNC(C)=O 1740900609 UBXJVKQLXMVICN-CQSZACIVSA-N 400.505 -0.241 30 10 HBEE C#CCN(c1nnc(C(=O)NC(C)C)n1Cc1cnnn1C)[C@H]1CCS(=O)(=O)C1 1748801890 IRVQCGWDZNJFMP-ZDUSSCGKSA-N 420.499 -0.780 30 10 HBEE C=CCNC(=O)Cn1c(-c2cccn2C)nnc1N1CCN(C(=O)COC)CC1 1749664662 WCAMEUCQDYLVPA-UHFFFAOYSA-N 401.471 -0.119 30 10 HBEE CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](O)[C@@H]1CNS(=O)(=O)N1CCC[C@H](C#N)C1 2358557536 RDEQBPTWWPHIAU-RQJABVFESA-N 404.489 -0.603 30 10 HBEE C#CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)CC)cc2)CC1 728589396 DPPWOKCHQVFREU-UHFFFAOYSA-N 413.521 -0.464 30 10 HBEE C#CCNC(=O)CN1CCCN(C(=O)C2=NO[C@@H](CNC(=O)OC(C)(C)C)C2)CC1 789975707 HLJMAZKWTRUNEZ-OAHLLOKOSA-N 421.498 -0.060 30 10 HBEE C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN2CCOC[C@]2(CO)C1 1156865942 AHSSBRSAIKMMPC-KBXCAEBGSA-N 408.480 -0.869 30 10 HBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cccc3c2OCCO3)CC1 1194097914 UBCNIPPGQDSBFA-UHFFFAOYSA-N 401.466 -0.768 30 10 HBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC[S@](=O)CC 1300465426 MHSHRLKGQANSQC-YMXBGEKHSA-N 403.530 -0.551 30 10 HBEE COC(=O)CN(CCN1CCN(C)CC1)C(=O)CCN/C(O)=C1/N=CC=CC1=O 1321324449 APSAAKLLYLKGFA-HNENSFHCSA-N 407.471 -0.848 30 10 HBEE C#CCN1CCN(c2nnc(CN3CCCC3=O)n2C[C@]2(C)COCCO2)CC1 1507726183 HEQATSZATBYHFT-HXUWFJFHSA-N 402.499 -0.039 30 10 HBEE C#CCN(C(=O)[C@@H](CC(N)=O)NC(=O)c1ccccc1F)[C@@H]1CCS(=O)(=O)C1 1626434974 PKVFRIOXEDUJCP-IUODEOHRSA-N 409.439 -0.552 30 10 HBEE C#C[C@@H]1COCCN1CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 1658953103 VXARQASCVXLRHW-OAHLLOKOSA-N 422.463 -0.238 30 10 HBEE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1CC[C@H]1COCCO1 1723954538 DBIYQJXAKQKRDI-MELADBBJSA-N 414.488 -0.577 30 10 HBEE C#C[C@@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCOCCCO 1740550959 JYAKWARYWHIORO-CABCVRRESA-N 415.516 -0.532 30 10 HBEE C#CCN(CC#CC)c1nnc(CN2CCCC2=O)n1CCCNS(C)(=O)=O 1740658352 LGZNIDRLMCFFCG-UHFFFAOYSA-N 406.512 -0.197 30 10 HBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](C(N)=O)C1 1748751019 AMFGLENLDQPHGV-KGLIPLIRSA-N 410.500 -0.664 30 10 HBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCCN(CC)C(=O)C1 1749731867 MONFRCCMHBTJBD-AWEZNQCLSA-N 424.527 -0.111 30 10 HBEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CCS(=O)(=O)C1 2282340193 CJZIBFTWRNUULI-JTQLQIEISA-N 405.307 -0.815 30 10 HBEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N1CSC[C@@H]1C(=O)O 2284413745 NDODLDOHBQTQHI-MRVPVSSYSA-N 404.279 -0.738 30 10 HBEE C[C@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)CC3(C#N)CCC3)CC2)C[C@@H](C)O1 563483569 VXGSCFHKUCBJDB-GASCZTMLSA-N 420.557 -0.018 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccccc2CN2CCOCC2)CC1 1152967500 JKBAVVKPIURYHR-UHFFFAOYSA-N 406.508 -0.256 30 10 HBEE CN(CC(=O)N1C[C@H]2CS(=O)(=O)C[C@@]2(C#N)C1)C1=NS(=O)(=O)c2ccccc21 1179650779 IKLOWXFJESYIGL-YVEFUNNKSA-N 422.488 -0.536 30 10 HBEE C=CCNC(=O)Cn1c(N2CCC(C(N)=O)CC2)nnc1[C@@]1(OCC)CCOC1 1286792985 OCULKDSGCVIZDP-LJQANCHMSA-N 406.487 -0.066 30 10 HBEE C[C@]1(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCO[C@@H](C#N)C2)COCCO1 1510353116 PFVLOWJGWPZIJK-KEYYUXOJSA-N 411.484 -0.286 30 10 HBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCC(OCC(N)=O)CC1 1595466424 IVGVLHMMBPTIAJ-UHFFFAOYSA-N 419.486 -0.713 30 10 HBEE C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCS(=O)(=O)C[C@H]2CCO)s1 1652286410 OEOBHOZDBGTVBX-GFCCVEGCSA-N 422.550 -0.237 30 10 HBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1COCCO1 1690020018 WZELFARGOCGJLJ-HZPDHXFCSA-N 423.495 -0.901 30 10 HBEE C#CCN(CC#CC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCNS(C)(=O)=O 1690047696 XDRMWWQTEBRKJK-CQSZACIVSA-N 413.525 -0.808 30 10 HBEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CC(=O)N[C@H]2CCCC[C@H]21 1690659198 MLVPVCICDJWZCM-UONOGXRCSA-N 403.487 -0.034 30 10 HBEE COc1ccc(C(=O)N2CCN([C@H]3CCN(S(=O)(=O)CC#N)C3)CC2=O)cc1 1856829288 AAPUCATZIPGNHT-HNNXBMFYSA-N 406.464 -0.093 30 10 HBEE COc1ccccc1C=NNc1nc2c(O)ncnc2n1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 254290900 LZAHGSLOYOAQKB-ABYLEIOUSA-N 416.394 -0.402 30 10 HBEE CC(C)(NS(C)(=O)=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 460760134 SRZMXSCOOAAFFR-UHFFFAOYSA-N 414.509 -0.281 30 10 HBEE CC(C)(CNC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)N1CCS(=O)CC1 571725291 DYKFREZVJJJKFH-UHFFFAOYSA-N 412.537 -0.204 30 10 HBEE C#CCN(c1nnc([C@@H]2CCOC2)n1CC(=O)NCC=C)[C@@H]1CCS(=O)(=O)C1 1539220019 GTLDNWIMXSCTGB-HUUCEWRRSA-N 407.496 -0.289 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)C(C)(C)N2C(=O)c3ccccc3C2=O)CC1 1558072765 CIVINVDHHBQYFS-UHFFFAOYSA-N 418.475 -0.327 30 10 HBEE N#C[C@@]1(F)CCN(c2nnc(C(=O)N3CCCC3)n2CCC[C@@H]2NC(=O)NC2=O)C1 1620346007 PQIOKWMUGOHKOF-SGTLLEGYSA-N 418.433 -0.056 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H]2[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)CC1 1636479682 CTOYXOCGJDGJBM-FICVDOATSA-N 412.512 -0.289 30 10 HBEE C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)C(OC)OC)CC2)c1 1640220772 XAEJGSKXKRGHHW-UHFFFAOYSA-N 409.464 -0.499 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H](CC(C)C)NC(=O)OCC)CC1 1681885144 BLTUVQJKLAJIAK-OAHLLOKOSA-N 417.532 -0.058 30 10 HBEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1C[C@H]2CCC(=O)N[C@H]2C1 1690714855 WNAKBVNFTYKXCY-KGLIPLIRSA-N 424.527 -0.268 30 10 HBEE CC(C)(C)OC(=O)N1C[C@H](O)[C@H](O)[C@@H]1CNS(=O)(=O)N1CCC[C@@H](C#N)C1 2233978144 RDEQBPTWWPHIAU-XDQVBPFNSA-N 404.489 -0.603 30 10 HBEE CCS(=O)(=O)CCNS(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)cnn1C 2282854003 MBQUBLHMTQEJER-UHFFFAOYSA-N 407.323 -0.568 30 10 HBEE C=CCNC(=O)CN1CCN(C(=O)N[C@H]2C[C@@H](C)N(c3cnn(C)c3)C2=O)CC1 608733517 VRSBCZQPAWZDNQ-ZBFHGGJFSA-N 403.487 -0.457 30 10 HBEE CCCn1c(=C(C#N)C(=O)NCCN2CCOCC2)sc(=Cc2ccoc2)c1=O 727415175 JWHNXAXUWABPSJ-UHFFFAOYSA-N 416.503 -0.136 30 10 HBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)C[C@H]2CCCC3(CCC3)O2)CC1 1194098663 XMFLXODELSISNV-OAHLLOKOSA-N 405.542 -0.107 30 10 HBEE COC[C@H](Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@@](F)(C#N)C1)OC 1300995949 ADSNDXMFVZYARF-TYNCELHUSA-N 404.468 -0.008 30 10 HBEE C#CCNC(=O)CN1CCN(C(=O)[C@]2(C)CN(C(=O)OC(C)(C)C)CCO2)CC1 1467813992 HMVBFHNVPSLEOL-FQEVSTJZSA-N 408.499 -0.094 30 10 HBEE 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C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H]2CCC3(CCOCC3)O2)CC1 1565421424 WTAGXOADCCMMBF-HNNXBMFYSA-N 400.501 -0.491 30 10 HBEE C#CCN1CCN(c2nnc(-c3ccccn3)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1690119817 TUPRVMRLSMROSF-LJQANCHMSA-N 416.507 -0.355 30 10 HBEE C=CCNC(=O)Cn1c(N2C[C@@H]3CCC(=O)N[C@@H]3C2)nnc1[C@@]1(OCC)CCOC1 1722704678 WJHHSVAWHGIISD-BXTJHSDWSA-N 418.498 -0.053 30 10 HBEE C=CCCOCCn1c([C@H]2CCCOC2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1760450591 NYWRRANEBHUBKE-HOTGVXAUSA-N 418.498 -0.088 30 10 HBEE CCN1C(=O)CN(CC(=O)N2CCC(OCC#CCN3CCN(C)CC3)CC2)C1=O 1889341943 LCMOZSSCHHPEGB-UHFFFAOYSA-N 419.526 -0.471 30 10 HBEE CS[C@@H]1CNC[C@H]1NS(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)cnn1C 2282334309 ZRBAYELYNVRGGA-VXGBXAGGSA-N 402.351 -0.299 30 10 HBEE C[C@@H](O)[C@@H](NC(=O)C1CC1)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 499563824 QUFGIGQZHAPFLZ-CXAGYDPISA-N 420.491 -0.333 30 10 HBEE C#CCNC(=O)CN1CCCN(S(=O)(=O)c2cc(C(=O)N(C)C)n(C)c2)CC1 774764932 GOGDMBNUNSPTOW-UHFFFAOYSA-N 409.512 -0.827 30 10 HBEE 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CC1(C)OB(c2cncc(S(=O)(=O)NC[C@H]3CCS3(=O)=O)c2)OC1(C)C 2282867927 GEAUDXUWKXOKQO-GFCCVEGCSA-N 402.303 -0.154 30 10 HBEE C=CCNC(=O)CN1CCN(C(=O)NCCNS(=O)(=O)c2ccc(C)cc2)CC1 524495199 DOFAVZSMVVOVDB-UHFFFAOYSA-N 423.539 -0.097 30 10 HBEE CSc1nc(O)c(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1C#N 538684774 MKNCJIRAWANMMA-UHFFFAOYSA-N 405.480 -0.003 30 10 HBEE C=C1[C@H](C(=O)N(C)[C@H]2CCS(=O)(=O)C2)[C@H]1C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 864280382 LESZGRZNODOWFS-CRWXNKLISA-N 404.510 -0.920 30 10 HBEE N#Cc1nc(N2CCNC(=O)CCN(C(=O)Cn3cnnc3O)CC2)sc1Cl 952882000 SVCXAEKGRWJYPJ-UHFFFAOYSA-N 424.874 -0.180 30 10 HBEE C=CCNS(=O)(=O)c1cccc(C(=O)N2CCCC[C@H]2CNS(N)(=O)=O)c1 1140718509 FPELVHPOAFHODK-AWEZNQCLSA-N 416.525 -0.061 30 10 HBEE C#CCCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCS(=O)(=O)CC1 1587707167 XPUHLFRQUXSJNV-ZDUSSCGKSA-N 403.530 -0.073 30 10 HBEE C#CCN(CC#C)c1nnc(CN2CCCC2=O)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1588158618 IEHRUSAPGJVGED-MRXNPFEDSA-N 418.523 -0.245 30 10 HBEE 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CC(C)NC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1C[C@H]1CCCO1 837850988 ZAWQXTJNBDJKNQ-CQSZACIVSA-N 401.492 -0.150 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCc2nnc(S)n2C2CC2)CC1 1230479032 UWKHPLCUXCEYBW-UHFFFAOYSA-N 413.529 -0.761 30 10 HBEE C#CCNC(=O)C1CCN(c2nnc(C(C)C)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1 1286486862 QKLRDLKZLGINME-IBGZPJMESA-N 423.539 -0.083 30 10 HBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@](C)(C(=O)NC)C1 1508092505 QEXYABUEHFTVDN-SCLBCKFNSA-N 424.527 -0.555 30 10 HBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)CCOC 1508144575 GDANUIIAUZYFCF-CYBMUJFWSA-N 406.530 -0.136 30 10 HBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCC(=O)N(C)C)CC1 1539447529 UKFURLNUOVUAJD-HNNXBMFYSA-N 408.528 -0.586 30 10 HBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(Br)o2)CC1 1561869618 XNYYOHYRHVCFSN-UHFFFAOYSA-N 412.287 -0.184 30 10 HBEE C#CCC1(O)CCN(C(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)CC1 1650951684 NNDSCLZUPIIBLN-UHFFFAOYSA-N 405.476 -0.203 30 10 HBEE C=CCN(CC=C)[C@H]1CCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C1=O 1854477881 PCHSEVKCICSNPC-ZDUSSCGKSA-N 400.439 -0.765 30 10 HBEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NCC1([S@@](C)=O)CC1 2282330253 XENSRRPPCYYZEF-RUZDIDTESA-N 403.335 -0.091 30 10 HBEE CC(C)(C)OC(=O)N1CC2(C1)CN(S(=O)(=O)N1CCO[C@@H](C#N)C1)CCO2 814397808 BPZNBFFURVBLRV-ZDUSSCGKSA-N 402.473 -0.223 30 10 HBEE C#CCN(CCOC)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@]1(O)CCO[C@@H]1C 1286457137 HFSWTYXRKOKAFV-VBQJREDUSA-N 415.516 -0.486 30 10 HBEE C=CCNC(=O)c1cccc(S(=O)(=O)N2CCC(NS(N)(=O)=O)CC2)c1 1475564082 LSVLCIICTWXBCS-UHFFFAOYSA-N 402.498 -0.451 30 10 HBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC=CCC1 1595551875 XROZFLXYNPSJLF-AWEZNQCLSA-N 410.500 -0.321 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)Cn2cccc(C(F)(F)F)c2=O)CC1 1632960498 HZVHTFDLDJVIFP-UHFFFAOYSA-N 406.386 -0.521 30 10 HBEE CNC(=O)C1(NC(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)CCOCC1 1634920584 IRDSICXWISMICH-UHFFFAOYSA-N 408.480 -0.083 30 10 HBEE C=CCNS(=O)(=O)c1cc(C(=O)N[C@@H](Cn2cncn2)C(=O)OC)ccc1F 1647891132 JEZYLPJGIZOCGC-ZDUSSCGKSA-N 411.415 -0.147 30 10 HBEE N#Cc1cn(C2CN(C(=O)N[C@H]3CCCN(CC(F)(F)F)C3=O)C2)c(=O)nc1O 1679231335 IHZYEXMVSJFQQI-NSHDSACASA-N 414.344 -0.060 30 10 HBEE C=CCNC(=O)Cn1c(CC2CCCC2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1690674301 WCSWDKRTKSXADK-OAHLLOKOSA-N 415.498 -0.540 30 10 HBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCn1ccnn1 1705495845 WPIBDCGHYJOMIJ-GJZGRUSLSA-N 422.515 -0.249 30 10 HBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCCN(C(C)=O)CC1 1705904394 NZHQSRBWBZWPGO-OAHLLOKOSA-N 424.527 -0.459 30 10 HBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CC[C@@](C)(C(=O)NC)C1 1722692863 ZFZUZJVSOJTNTF-LJQANCHMSA-N 403.487 -0.221 30 10 HBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCOCCN(C)C)CC1 1760260851 CQSQZEWQEPYJFO-KRWDZBQOSA-N 424.571 -0.486 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)C(=O)c2cnn(-c3ccccc3)c2)CC1 1175514654 CFNQNEMLPOYEOX-UHFFFAOYSA-N 401.448 -0.333 30 10 HBEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CCN(C2CC2)C(=O)C1 1359326666 HHQSPZQDMLXHJR-UHFFFAOYSA-N 424.527 -0.172 30 10 HBEE C=CCN1C(=O)C(=O)N(CC(=O)N2Cc3cc(C(=O)OCC)nn3C[C@@H]2C)C1=O 1439364936 FBPOOIMWSIULLW-NSHDSACASA-N 403.395 -0.233 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(N3C(=O)CCC3=O)cc2)CC1 1467526241 DGTZWGGTVMAKKZ-UHFFFAOYSA-N 419.463 -0.043 30 10 HBEE C#CCN(CCOC)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@H]1COCCO1 1507703293 UCOSMFCIZMNQFH-UONOGXRCSA-N 401.489 -0.610 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)C(F)F)c2)CC1 1558075371 VINBZUBXNQGUFY-UHFFFAOYSA-N 421.447 -0.092 30 10 HBEE C#CCN(c1nnc(CC)n1CC1(C(N)=O)CCOCC1)[C@@H]1CCS(=O)(=O)C1 1689993202 XONOZIMLDSMPPQ-CQSZACIVSA-N 409.512 -0.251 30 10 HBEE Cc1nc(C(=O)NCCCNS(N)(=O)=O)c(B2OC(C)(C)C(C)(C)O2)s1 2282027281 OFWMOWJFYPRJQN-UHFFFAOYSA-N 404.323 -0.336 30 10 HBEE C[C@@H](CC[C@H]1C(C(=O)O)=CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 100070233 HFYDDOQMBZTGBR-CXTSZHCKSA-N 402.440 -0.402 30 10 HBEE biogenic C=CCN1C(=O)c2ccc(C(=O)N3CCS(=O)(=O)C[C@@H]3C(=O)OC)cc2C1=O 485686571 UHAZCKFFLTTYRH-CQSZACIVSA-N 406.416 -0.119 30 10 HBEE N#C[C@@H]1CN(C(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)CCN1C1CC1 732652272 TZALGICGKMXZQY-MRXNPFEDSA-N 417.491 -0.381 30 10 HBEE C=CCNS(=O)(=O)c1ccc(CC(=O)N2CC[C@H](S(=O)(=O)NC)C2)s1 1137705120 GAIQRXRFKQUXHC-LBPRGKRZSA-N 407.539 -0.095 30 10 HBEE C#CCN1CCCN(C(=O)CNS(=O)(=O)c2ccc(CNC(C)=O)s2)CC1 1293716317 WRIDZJBDMAPMDQ-UHFFFAOYSA-N 412.537 -0.170 30 10 HBEE N#Cc1cc(=O)n(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cn1 1307360296 GIXFNEZICIKAAF-UHFFFAOYSA-N 403.420 -0.225 30 10 HBEE CC(C)NC(=O)c1nnc(N2CCO[C@@H](C#N)C2)n1C[C@@H]1CCCS(=O)(=O)C1 1360247538 BDVHQFRLGCLDRM-KBPBESRZSA-N 410.500 -0.030 30 10 HBEE Cc1nnc2n1C[C@@H](C(=O)N(C)C)N(CC(=O)N1CCN([C@H](C#N)C(C)C)CC1)C2 1656451233 QUQPNHDHURVTCZ-SJORKVTESA-N 416.530 -0.449 30 10 HBEE C=CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1nncn1CC 1690528009 WJFPMXTWTDZPJT-ZDUSSCGKSA-N 410.504 -0.107 30 10 HBEE C=CCn1c([C@@H]2CCCOC2)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1 1705890371 LXQHQXLEGFUHKV-CQSZACIVSA-N 416.486 -0.175 30 10 HBEE C#CCN(CC#C)c1nnc([C@@H]2CCOC2)n1CCNS(=O)(=O)Cc1ccon1 1748845962 CJQFDOWBIIFMBC-OAHLLOKOSA-N 418.479 -0.038 30 10 HBEE O=C1C=CC=N/C1=C(/O)NCCn1c(CN2CCCC2=O)nnc1N1CCOCC1 1750420364 WEEKHQCEZDLFDX-ISLYRVAYSA-N 415.454 -0.237 30 10 HBEE CC1(C)OB(c2sccc2CS(=O)(=O)N2CC(=O)NC(=O)C2)OC1(C)C 2282414188 PGVDHRCEQVRCEU-UHFFFAOYSA-N 400.287 -0.165 30 10 HBEE CC1(C)OB(c2ccc(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(N)=O)s2)OC1(C)C 2282849315 ZMMRLGXSFQFBHJ-UWVGGRQHSA-N 402.303 -0.344 30 10 HBEE CC1(C)OB(c2cscc2S(=O)(=O)N2C[C@@H](O)[C@@H](O)[C@H]2CO)OC1(C)C 2359283068 FPLRWCKZBBXGTQ-WZRBSPASSA-N 405.303 -0.866 30 10 HBEE COCCOCCS(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 443686082 OOXHYNCUJLPKIK-UHFFFAOYSA-N 417.509 -0.143 30 10 HBEE CCOC(=O)N1CCN(C(=O)COC(=O)CCN/C(O)=C2/N=CC=CC2=O)CC1 741339724 ANWATPWKCVNLAH-MSUUIHNZSA-N 408.411 -0.253 30 10 HBEE CN(C)S(=O)(=O)n1ccnc1C=NNC(=S)NCCCN1CCOCC1 814728334 SWBBJNHHUMHMIY-UHFFFAOYSA-N 403.534 -0.942 30 10 HBEE C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CN(CCN(C)C)C(=O)[C@@H]1C 1142979812 KRBJNYONNAZLCJ-KBPBESRZSA-N 407.496 -0.197 30 10 HBEE CN(C)CCN(CC(=O)N(C)C)C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1 1146794093 LUNIUMPNAZTQSO-UHFFFAOYSA-N 409.512 -0.029 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H](C)c2noc(COC(C)C)n2)CC1 1312795815 XXBZYCINWCTUMI-CYBMUJFWSA-N 414.488 -0.150 30 10 HBEE C#CCNC(=O)CN1CCCN(C(=O)c2cn(CCO)nc2C2CCOCC2)CC1 1334603600 QWDFXPPNCZPDEK-UHFFFAOYSA-N 417.510 -0.333 30 10 HBEE C=C(C)COCCn1c([C@H]2CCCO2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1507848208 HYHHYFHTAODNDZ-HUUCEWRRSA-N 404.471 -0.131 30 10 HBEE C#CCN1CCN(c2nnc(-c3cnccn3)n2CCCNS(C)(=O)=O)CC1 1539445781 FVRFHKUAXXISLZ-UHFFFAOYSA-N 404.500 -0.570 30 10 HBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NCC(F)F 1587988918 DRXUHUCRCUAJTH-LLVKDONJSA-N 420.442 -0.938 30 10 HBEE C=CCN1CC[C@@H](N(C)C(=O)[C@@H](CC(N)=O)NC(=O)Cc2cccc(F)c2)C1=O 1635209772 MVVWPWAVGXIZBK-HZPDHXFCSA-N 404.442 -0.026 30 10 HBEE CNC(=O)CN1CCCN(C(=O)[C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1 1646050882 JDWRRHIKULYONF-CQSZACIVSA-N 407.496 -0.495 30 10 HBEE C#CCN(CC#CC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@]1(O)CCN(C)C1 1705598862 RSYXOVQEXGTRCN-VQIMIIECSA-N 405.524 -0.290 30 10 HBEE CNC(=O)C(C)(C)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](C#N)C1 1769104761 DPAHDKFOQKOSHW-STQMWFEESA-N 410.500 -0.319 30 10 HBEE Cc1nc(S(=O)(=O)NCCS(C)(=O)=O)c(B2OC(C)(C)C(C)(C)O2)n1C 2282512827 VZYSJIHRAAYBEY-UHFFFAOYSA-N 407.323 -0.649 30 10 HBEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCNC(=O)[C@H]1CC 1286822438 DJHURFXXCGWDTP-CQSZACIVSA-N 424.527 -0.284 30 10 HBEE C#CCCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCc2nn(C)c(=O)cc2C1 1300380636 DLJXCXXINQNOER-CYBMUJFWSA-N 419.511 -0.042 30 10 HBEE C#CCNC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CN(C(C)=O)C3)CC1 1309598952 ZBQNSXIVSGHGQZ-UHFFFAOYSA-N 404.492 -0.396 30 10 HBEE C#CCN(C(=O)C1CCN(c2ccc3nncn3n2)CC1)[C@@H]1CCS(=O)(=O)C1 1318530832 GMHMKTDVGDNINC-OAHLLOKOSA-N 402.480 -0.010 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc(C(=O)OC(C)(C)C)nn2C)CC1 1558074502 BGPRIHAHAKKVSQ-UHFFFAOYSA-N 411.484 -0.399 30 10 HBEE N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@]3(CO)COCCN3)CC2)cc1 1587408928 HWFJADATLZVVRR-LJQANCHMSA-N 422.507 -0.574 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)COC2CN(C(=O)OC(C)(C)C)C2)CC1 1650845911 AVWVPRIIBNMZTP-UHFFFAOYSA-N 416.500 -0.766 30 10 HBEE C=CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCN(C)C1 1690526644 AVVWYTOXYGUPHW-PBHICJAKSA-N 414.532 -0.700 30 10 HBEE C#CCN1CCN(c2nnc([C@@H](C)OCCOC)n2C[C@@]2(O)CCN(C)C2)CC1 1740689752 CPHNCBXEOBKMPN-YLJYHZDGSA-N 406.531 -0.176 30 10 HBEE C#CCN(c1nnc([C@H]2CCOC2)n1Cc1cnnn1C)[C@@H]1CCS(=O)(=O)C1 1748817754 PTFJVSUVBPRMBW-UONOGXRCSA-N 405.484 -0.415 30 10 HBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCOCCN(C)C)CC1 1760260852 CQSQZEWQEPYJFO-QGZVFWFLSA-N 424.571 -0.486 30 10 HBEE CN(CCS(N)(=O)=O)S(=O)(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1 2282861411 NSGXIWCIULCFJR-UHFFFAOYSA-N 404.319 -0.105 30 10 HBEE COc1ccc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)cc1OC 254705062 MKXZBCYVHJHQQO-UHFFFAOYSA-N 402.411 -0.111 30 10 HBEE N#Cc1cc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)ccc1F 522893257 FJGQXYILNOFDBW-GJZGRUSLSA-N 403.457 -0.527 30 10 HBEE Cn1c(=O)c2c(ncn2CC(=O)N2CCN(c3cccc(C#N)n3)CC2)n(C)c1=O 544831633 HTJIYUFCOQGITL-UHFFFAOYSA-N 408.422 -0.951 30 10 HBEE CNS(=O)(=O)C[C@H]1CCCN1CC#CCN1CCC[C@@H]1CS(=O)(=O)NC 560161580 AHZKOAAWJSRAOS-HZPDHXFCSA-N 406.574 -0.983 30 10 HBEE C#CCn1c(=C(C#N)C(=O)N[C@@H](C)COC)sc(=Cc2cnn3ccccc23)c1=O 758075844 ACIFKOKQLOQEPM-AWEZNQCLSA-N 421.482 -0.155 30 10 HBEE C#CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc2c(c1)S(=O)(=O)CC2 763327382 XBJISRDRJOYKMR-CYBMUJFWSA-N 403.503 -0.173 30 10 HBEE C=C(C)C[C@H](NC(C)=O)C(=O)N1CCN(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)CC1 1136206678 NIRBFVSIDHWBMH-INMHGKMJSA-N 416.544 -0.045 30 10 HBEE C=C(C)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)Cn2cnnn2)CC1 1300948849 DIVVNRCFFNASAP-ZDUSSCGKSA-N 400.447 -0.859 30 10 HBEE C=CCN1C(=O)C(=O)N(CC(=O)N(CCNC(C)=O)[C@@H](C)C(=O)OC(C)(C)C)C1=O 1466786267 OQROHVVWDVQUPQ-LBPRGKRZSA-N 424.454 -0.342 30 10 HBEE CNS(=O)(=O)c1cc(C(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)ccc1OC 1472191622 HLXLFXOOOMFGAO-BLLLJJGKSA-N 413.477 -0.386 30 10 HBEE C#CCN(CC#CC)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@@]1(O)CCN(C)C1 1539295983 IWNVWCHGIVVJOD-CRAIPNDOSA-N 408.528 -0.582 30 10 HBEE CN(C)CC(C)(C)CNC(=O)C1CCN(C(=O)Cn2cc(C#N)c(O)nc2=O)CC1 1583564039 DYJYSNMQTAXDNN-UHFFFAOYSA-N 418.498 -0.237 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H](c2ccccc2)N2CCN(C)CC2)CC1 1588198978 DBENTFCYFIPCLR-LJQANCHMSA-N 419.551 -0.413 30 10 HBEE C=CCCOCCn1c(C)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 1594787933 CHLKTOQSXKPWLZ-UHFFFAOYSA-N 406.487 -0.313 30 10 HBEE CS(=O)(=O)CC[C@@H](NC(=O)c1ccccc1Cl)C(=O)N[C@H]1CCN(O)C1=O 1628370306 OEBNSVHGRYODSL-OLZOCXBDSA-N 417.871 -0.021 30 10 HBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C)C(=O)[C@@H]1C 1690722999 DQNSYNHDSXYQAZ-STQMWFEESA-N 410.500 -0.503 30 10 HBEE C#CCN1CCN(c2nnc([C@H]3CCC(=O)N3)n2CC2(S(C)(=O)=O)CC2)CC1 1740694400 ISWMTMRBEDICIB-CQSZACIVSA-N 406.512 -0.438 30 10 HBEE C#CCN(c1nnc([C@H]2CCOC2)n1C[C@H]1COCCO1)[C@@H]1CCS(=O)(=O)C1 1748816969 BPEOYXNNPHCKJV-XHSDSOJGSA-N 410.496 -0.176 30 10 HBEE CC1(C)OB(c2scnc2CS(=O)(=O)NC[C@@H]2COCCN2)OC1(C)C 2282506348 QXOZXKRQGGSOLG-LLVKDONJSA-N 403.335 -0.150 30 10 HBEE CC(C)(C)OC(=O)NC(CO)(CO)CNS(=O)(=O)CC1(C#N)CCOCC1 2286170033 FYEOLKLVUJJEDP-UHFFFAOYSA-N 407.489 -0.526 30 10 HBEE C=CCn1c(-c2ccncc2)nn([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2NC(C)=O)c1=S 254396204 JJHZDSDBHZTDEF-LFYQSXPISA-N 421.479 -0.222 30 10 HBEE O=C(C/N=C1/NS(=O)(=O)c2ccccc21)N[C@H]1CCN(C2CCOCC2)C1=O 747347170 WIXQHKOXVLGNID-AWEZNQCLSA-N 406.464 -0.379 30 10 HBEE C#CCCCn1c(-c2cnn(C)c2)nnc1N1CCN(CC(=O)NCCOC)CC1 1286347008 HCQNCJJAZKJIOU-UHFFFAOYSA-N 414.514 -0.023 30 10 HBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@]2(C)COCCO2)CC1 1286478539 BJGSTKMZVZKQIS-QFBILLFUSA-N 423.539 -0.259 30 10 HBEE 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C=CCCn1cc(CN2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)nn1 1204523974 MWTKMGFMCQMPES-HNNXBMFYSA-N 403.530 -0.511 30 10 HBEE C#CCN(c1nnc([C@@H]2CCOC2)n1C[C@@H]1COCCO1)[C@@H]1CCS(=O)(=O)C1 1539219232 BPEOYXNNPHCKJV-BZUAXINKSA-N 410.496 -0.176 30 10 HBEE C#CCN(C(=O)c1ccc(S(=O)(=O)NC[C@@H](C)O)cc1)[C@@H]1CCS(=O)(=O)C1 1545063359 ZYDCMUJBKSOINN-UKRRQHHQSA-N 414.505 -0.392 30 10 HBEE C=CCN1C(=O)C(=O)N(CC(=O)N2Cc3cc(O)ccc3C[C@@H]2C(=O)OC)C1=O 1637622287 WGOWMLPFQBBYNG-CQSZACIVSA-N 401.375 -0.205 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2CCC[C@H](S(C)(=O)=O)C2)CC1 1679106004 MTDZOVCKSQOODX-KBPBESRZSA-N 406.530 -0.863 30 10 HBEE C#CCN1CCN(c2nnc(-c3cnn(C)c3)n2CCCNS(C)(=O)=O)CC1 1705637773 KZNQAYBOXMXMCH-UHFFFAOYSA-N 406.516 -0.627 30 10 HBEE C#CCCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(S(C)(=O)=O)CC1 1740590118 FMXSHBKFGDMALB-AWEZNQCLSA-N 415.541 -0.325 30 10 HBEE C=CCNC(=O)Cn1c(Cn2nc(C)cc2C)nnc1N1CCO[C@H](C(=O)NC)C1 1740963553 OHNGZGATVZXPQE-HNNXBMFYSA-N 416.486 -0.607 30 10 HBEE 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C#CCNS(=O)(=O)c1cccc(C(=O)NC[C@]2(OC)CCS(=O)(=O)C2)c1 1303808614 IZVBAFUGSSNNCP-MRXNPFEDSA-N 400.478 -0.468 30 10 HBEE C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@@](F)(C#N)C2)n1CCOCCCO 1303836238 KDLRWPRUMZSPRP-IUODEOHRSA-N 404.468 -0.271 30 10 HBEE N#Cc1ccc(S(=O)(=O)NCC(=O)N2CCS(=O)(=O)[C@@H]3COCC[C@H]32)cc1 1468847033 CLIJUUUMKMTILE-HUUCEWRRSA-N 413.477 -0.749 30 10 HBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@H]1CCC(=O)N1)[C@H]1CCS(=O)(=O)C1 1507633913 VNJOTGBONGXXMU-RDBSUJKOSA-N 420.495 -0.866 30 10 HBEE C#CCN1CCN(c2nnc([C@@]3(OCC)CCOC3)n2C[C@H]2CCC(=O)N2)CC1 1507720586 UWYZWQRPYWSYPN-OXQOHEQNSA-N 402.499 -0.036 30 10 HBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@]2(CCOC2)C1 1508071966 CHWGTRIPOCNNOA-GUYCJALGSA-N 412.516 -0.193 30 10 HBEE C#CCSCCn1c([C@H]2CCOC2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1539517976 UTFOFQQKNUIGSC-KBPBESRZSA-N 404.496 -0.705 30 10 HBEE N#C[C@]12CN(C(=O)c3nc4ncc(Br)cn4n3)C[C@H]1CS(=O)(=O)C2 1627137366 WRXGMIXMGYBCNX-ISVAXAHUSA-N 411.241 -0.103 30 10 HBEE 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C=CCNC(=O)Cn1c(-c2cccc(C)n2)nnc1N(C)CCNS(C)(=O)=O 1749666043 FENYOGDJJPYKLL-UHFFFAOYSA-N 407.500 -0.064 30 10 HBEE CC1(CCC(=O)NCCCCC(=O)ON2C(=O)C[C@H](S(=O)(=O)O)C2=O)N=N1 2060423568 CLCNPCFJDCAFIE-VIFPVBQESA-N 404.401 -0.291 30 10 HBEE CC1(C)OB(c2scnc2CS(=O)(=O)N2C[C@@H](O)C[C@H]2CO)OC1(C)C 2282495212 JHSZYPPRTAUIFG-QWRGUYRKSA-N 404.319 -0.300 30 10 HBEE Cc1nc(CN2CCN(C(=O)[C@H](C)NS(=O)(=O)c3ccc(C#N)cc3)CC2)n[nH]1 531709943 BUSDLPOLXZZZDU-ZDUSSCGKSA-N 417.495 -0.004 30 10 HBEE N#C[C@]12CN(C(=O)C3(O)CN(C(=O)OCc4ccccc4)C3)C[C@H]1CS(=O)(=O)C2 1456613876 OXHQTLLJFZKATJ-MAUKXSAKSA-N 419.459 -0.233 30 10 HBEE C[C@@]12CN(C(=O)CC/N=C3/NS(=O)(=O)c4ccccc43)C[C@]1(C)C(=O)NC2=O 1557897449 RQCSLGMFXMKZAG-HDICACEKSA-N 404.448 -0.374 30 10 HBEE N#Cc1ccc(CN2CC[C@H](NC(=O)N3CCS(=O)(=O)C[C@@H]3CCO)C2=O)cc1 1564690577 UHLBGNMZPCQVIJ-IRXDYDNUSA-N 420.491 -0.150 30 10 HBEE C#CCNC(=O)CN1CCCN(C(=O)c2nnc(C(C)(C)S(C)(=O)=O)o2)CC1 1565590132 OCTJQPPVVHOJIF-UHFFFAOYSA-N 411.484 -0.753 30 10 HBEE 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C[C@@H]1C[S@@](=O)CCN1S(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)nnn1C 2282832391 OICHUIYLKKLVIS-JUTIIYIPSA-N 404.323 -0.744 30 10 HBEE CN(C)C=NS(=O)(=O)c1ccc(NC(=O)CSc2nnc3n(N)cnn23)cc1 2296737741 HMRWNZXVNQXOMJ-UHFFFAOYSA-N 423.484 -0.351 30 10 HBEE C[C@@H](C(=O)N1CCCC1)N1CCN(C(=O)NCCN/C(O)=C2\N=CC=CC2=O)CC1 756021496 AMZNQWPXFYRFOL-HEWTWTGNSA-N 418.498 -0.149 30 10 HBEE Cn1cc(C[C@@H](CO)NC(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)cn1 1299618538 QVGSTCFKKDWUPT-AWEZNQCLSA-N 405.480 -0.041 30 10 HBEE C=CCS(=O)(=O)CCn1c(C2CCC2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1301585273 KEIQUYIYSIYFNV-CQSZACIVSA-N 422.511 -0.707 30 10 HBEE C#CCN(CC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1)C(=O)OC(C)(C)C 1464724395 YRQRFNSOCHVCGK-CABCVRRESA-N 415.512 -0.529 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cccc(N3C(=O)CNC3=O)c2)CC1 1465292628 SCXDVNVFIWBXRO-UHFFFAOYSA-N 420.451 -0.640 30 10 HBEE C#CCNS(=O)(=O)c1ccc(C(=O)NCCc2nnc3n2CCN(C)C3=O)cc1 1471670763 BJNHIORBMMFCEA-UHFFFAOYSA-N 416.463 -0.752 30 10 HBEE C=CCN1C(=O)C(=O)N(CC(=O)NCC2(S(=O)(=O)NC(C)(C)C)CC2)C1=O 1583525482 CCNJCTRXWLEDBE-UHFFFAOYSA-N 400.457 -0.670 30 10 HBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C)C(=O)[C@@H]1C 1740592409 XEPPIRNXLBJEPI-LSDHHAIUSA-N 424.527 -0.309 30 10 HBEE C=CCN1C[C@@H](C(=O)N2CCCN(S(=O)(=O)NCC(F)(F)F)CC2)CC1=O 1849633923 KMWJKOXMQKQLMS-LBPRGKRZSA-N 412.434 -0.048 30 10 HBEE CC1(C)OB(c2ccc(S(=O)(=O)N3CCS(=O)(=O)CCN3)s2)OC1(C)C 2282850171 LUKXESHGLLLGML-UHFFFAOYSA-N 422.359 -0.029 30 10 HBEE C=C(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@H](C(N)=O)C1 555240839 URIOKVYPOICYHP-KGLIPLIRSA-N 412.516 -0.111 30 10 HBEE N#C[C@@]12CN(C(=O)CC/N=C3/NS(=O)(=O)c4ccccc43)C[C@H]1CS(=O)(=O)C2 1156670821 ZBEPOMJTFJFEOF-SJCJKPOMSA-N 422.488 -0.488 30 10 HBEE Cc1nn(C)c(N2CCN(c3nnc(C)n3CCNC(=O)c3cc[nH]n3)CC2)c1C#N 1290576211 BVNYAPNUVBSBSW-UHFFFAOYSA-N 423.485 -0.020 30 10 HBEE N#Cc1ccnc(N2CCN(C(=O)NC[C@]34COCCN3C(=O)COC4)CC2)c1 1313165588 CGEZCDRQSMHJTG-LJQANCHMSA-N 400.439 -0.587 30 10 HBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCOC2(CCOCC2)C1 1359299483 GONPHETZGJPSHZ-AWEZNQCLSA-N 404.471 -0.083 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccc(C[S@@](C)=O)cc2)CC1 1478609660 ALLDCBGUQRFINP-AREMUKBSSA-N 412.537 -0.140 30 10 HBEE C=CCNC(=O)Cn1c(-c2ccc[nH]2)nnc1N1CCN(CC(=O)NCC)CC1 1540868343 BBCOFWJIBAJISV-UHFFFAOYSA-N 400.487 -0.167 30 10 HBEE C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@@](F)(C#N)C2)n1CCS(C)(=O)=O 1541927288 HQPIJLBQGOWYEH-ZWNOBZJWSA-N 408.481 -0.625 30 10 HBEE COC(=O)CCN1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C[C@H]1C 1566977263 CZUBRJOLWRAQMS-CQSZACIVSA-N 408.480 -0.068 30 10 HBEE C=CCS(=O)(=O)CCn1c(C(C)C)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1595760252 LTSQVUAQWIBQIT-ZDUSSCGKSA-N 410.500 -0.851 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCc3ccccc3NC2=O)CC1 1686928389 SQIZDMLNIOJXRR-MRXNPFEDSA-N 405.480 -0.265 30 10 HBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@H]1C 1705904639 UCNLHEKLWLHMEO-ZIAGYGMSSA-N 412.516 -0.098 30 10 HBEE 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C#CCN(CC#C)c1nnc([C@@]2(OCC)CCOC2)n1C[C@@]1(O)CCS(=O)(=O)C1 1722374120 QZYQEVBFUYTWNA-RBUKOAKNSA-N 422.507 -0.447 30 10 HBEE C=C(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)CC[C@@H]2C1 1722523584 ZMAYJMQUIHFETG-HUUCEWRRSA-N 424.527 -0.002 30 10 HBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@]1(O)CCS(=O)(=O)C1 1760116729 JJHMXLCWDGWBFJ-WOSRLPQWSA-N 416.525 -0.812 30 10 HBEE C#CCN(c1nnc([C@@H]2CCOC2)n1Cc1ncn(C)n1)[C@H]1CCS(=O)(=O)C1 1760188376 OXULPQWYBBINCH-KGLIPLIRSA-N 405.484 -0.415 30 10 HBEE C=C(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC(=O)N(C)[C@@H](C)C1 549692934 YASURHHSTPQONK-KBPBESRZSA-N 412.516 -0.146 30 10 HBEE COCCNC(=O)CS(=O)(=O)C1CN(S(=O)(=O)c2ccccc2C#N)C1 585329368 UCDZNHVPLYKBHF-UHFFFAOYSA-N 401.466 -0.891 30 10 HBEE C=CCNC(=O)Cn1c(C(=O)Nc2ccccn2)nnc1N1CC(=O)N(C)C[C@H]1C 1540861757 FLYRXMJPDLZUGU-CYBMUJFWSA-N 412.454 -0.106 30 10 HBEE CS(=O)(=O)NC[C@H]1CCCCN1C(=O)CNS(=O)(=O)c1ccc(C#N)cc1 1543173218 CMYTWBKZGUYWSP-CQSZACIVSA-N 414.509 -0.233 30 10 HBEE CO[C@]1(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCO[C@H](C#N)C2)CCOC1 1619057030 CTQUWTIQLBOADQ-CPUCHLNUSA-N 411.484 -0.286 30 10 HBEE C=CCNS(=O)(=O)c1cccc(C(=O)NCCc2nnc3n2CCN(C)C3=O)c1 1633656038 YRPBZIFAHACWKO-UHFFFAOYSA-N 418.479 -0.200 30 10 HBEE Cn1c(=O)[nH]c(N2CCN(S(=O)(=O)NCc3ccccc3)CC2)c(C#N)c1=O 1655643981 BXUXXLXJORTZJI-UHFFFAOYSA-N 404.452 -0.898 30 10 HBEE C#CCN(CC#C)c1nnc([C@@]2(OCC)CCOC2)n1CCC[C@@H]1NC(=O)NC1=O 1705574463 DWBGNYCOXVNGPY-MGPUTAFESA-N 414.466 -0.009 30 10 HBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCC(C)(C)O 1748858567 PYBPPAVOTIWHPU-OAHLLOKOSA-N 409.512 -0.155 30 10 HBEE C#CCNC(=O)C1CCN(c2nnc(C3CC3)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1 1760268084 CAZWCLNSVAWYCO-IBGZPJMESA-N 421.523 -0.329 30 10 HBEE N#CCC(=O)N1CCN([C@H]2CCN(Cc3nnnn3-c3ccc(F)cc3)C2)CC1=O 1857491637 BQNJHHKJGSSGGL-INIZCTEOSA-N 412.429 -0.040 30 10 HBEE CC(C)(C)OC(=O)N1CCS(=O)(=O)[C@H]([C@H](O)C#CC2(S(C)(=O)=O)CC2)C1 2342041208 XCNOLCJNLOGZDQ-OLZOCXBDSA-N 407.510 -0.038 30 10 HBEE 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N#C[C@]12CN(C(=O)Cc3ccc(S(=O)(=O)CCO)cc3)C[C@H]1CS(=O)(=O)C2 1558643596 ZSKVDLXAEWTMQV-WMLDXEAASA-N 412.489 -0.608 30 10 HBEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCC(NS(C)(=O)=O)CC1 1595529604 ANRPLTMWCLWWPR-UHFFFAOYSA-N 422.515 -0.501 30 10 HBEE CN(C)CCN(CC(=O)N(C)C)C(=O)CC/N=C1/NS(=O)(=O)c2ccccc21 1632530967 BKFXURJMHGKKEK-UHFFFAOYSA-N 409.512 -0.406 30 10 HBEE C#CCNC(=O)CN1CCN(C(=O)C2(CNC(=O)OC(C)(C)C)CC(O)C2)CC1 1635993447 NXIOTVRXUGUMBN-UHFFFAOYSA-N 408.499 -0.454 30 10 HBEE C=CCN(c1nnc([C@H]2CCS(=O)(=O)C2)n1CCNS(C)(=O)=O)C1CC1 1705853472 BIJBGDSTQVAOEQ-LBPRGKRZSA-N 403.530 -0.116 30 10 HBEE C#CCSCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCO[C@@H](CNC(C)=O)C1 1722458653 PUWFFQJTSZQGMQ-GJZGRUSLSA-N 406.512 -0.063 30 10 HBEE C[C@H](O)CN(CCO)S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282504215 LPQSCRPFZJCKJK-NSHDSACASA-N 406.335 -0.053 30 10 HBEE C#CCN(CC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)[C@@H]1CCS(=O)(=O)C1 111192523 KAMGIQDETPYSKN-OAHLLOKOSA-N 413.521 -0.002 30 10 HBEE C#CCNC(=O)CN1CCCN(C(=O)CCOc2ccc(S(N)(=O)=O)cc2)CC1 1144025432 DGHJCHWSSNMHGA-UHFFFAOYSA-N 422.507 -0.613 30 10 HBEE C=CCONC(=O)N1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1 1228428537 GETGWULORNFBJO-UHFFFAOYSA-N 404.470 -0.533 30 10 HBEE CNC(=O)[C@@H]1CN(c2nnc(C(=O)N3CCCC3)n2Cc2ccc(C#N)o2)CCO1 1299127370 DASMNDAKVOPRQO-HNNXBMFYSA-N 413.438 -0.022 30 10 HBEE CN(C)S(=O)(=O)N1CC(NC(=O)N[C@H]2CCCN(c3ccc(C#N)cc3)C2=O)C1 1564547487 PEWNKYBSICDYHD-INIZCTEOSA-N 420.495 -0.157 30 10 HBEE C#CCNS(=O)(=O)N1CCN(C[C@]2(O)CCCC[C@H]2CC(=O)OCC)CC1 1658100008 IZULEUBNTOLPIG-FUHWJXTLSA-N 401.529 -0.054 30 10 HBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC(=O)N(C)C[C@H]1C 1722332437 KZIKJTGBSPDFJQ-CABCVRRESA-N 424.527 -0.309 30 10 HBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(O)CCOCC1 1740610763 KSWLNDAYTNTKFU-AWEZNQCLSA-N 413.500 -0.778 30 10 HBEE Cn1c(N2CCN([C@H]3CCCCN(C(=O)CC#N)C3=O)CC2)cc(=O)n(C)c1=O 1854804683 VDCUHAIGULEVPR-AWEZNQCLSA-N 402.455 -0.973 30 10 HBEE C=CCN1C[C@H](C(=O)N2CCN(CCN3CCOCCC3=O)C(C)(C)C2=O)CC1=O 1856945420 ATTVPFMHXKSNGR-MRXNPFEDSA-N 420.510 -0.281 30 10 HBEE N#Cc1cccc(C(=O)Nc2nc(N3CC(O)C3)nn2[C@H]2CCS(=O)(=O)C2)c1 1870003563 MRBLDNGPARSQGK-ZDUSSCGKSA-N 402.436 -0.057 30 10 HBEE C=CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)O)c(OC)c1 2069682406 LQPJSSVCJFQQDO-IBEHDNSVSA-N 406.409 -0.571 30 10 HBEE CC1(C)OB(c2cc(C(=O)N[C@@H]3CNC[C@@H]3S(C)(=O)=O)ns2)OC1(C)C 2282007610 DSCHBQJIWDRUOK-MNOVXSKESA-N 401.319 -0.443 30 10 HBEE CC1(C)OB(c2ccsc2S(=O)(=O)N2CCNC[C@H]2C(N)=O)OC1(C)C 2282335293 NPBOCNGWGKDCRN-NSHDSACASA-N 401.319 -0.505 30 10 HBEE COC[C@H](NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)C(N)=O 2282846080 CZJIXCUHXBGCJQ-NSHDSACASA-N 404.319 -0.033 30 10 HBEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)N2CC[C@@H](C#N)C2)[C@H](CC(N)=O)C1 2369318227 QIBKTQAJBZSDBZ-QWHCGFSZSA-N 401.489 -0.127 30 10 HBEE COc1cc(/C=C/C(=O)c2ccnn2C)ccc1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 504348402 WVLVJNLKKCZBSY-LQBCNOONSA-N 420.418 -0.497 30 10 HBEE C=CCNC(=O)CN1CCN(C(=O)NCC2CCN(S(C)(=O)=O)CC2)CC1 533134706 LASUKPZBHRWRPU-UHFFFAOYSA-N 401.533 -0.713 30 10 HBEE C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(CCC(=O)N(C)C)CC2)c1 761537323 IAXVNUQKVJRDPO-UHFFFAOYSA-N 406.508 -0.166 30 10 HBEE C#CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc2c(c(C(=O)O)c1)OCCO2 919727892 BUSXNPHYGFRHFK-NSHDSACASA-N 415.445 -0.033 30 10 HBEE C[C@@]1(c2cccc(C(=O)N3C[C@H]4CS(=O)(=O)C[C@]4(C#N)C3)c2)NC(=O)NC1=O 1156669638 FQNALSDQPUJGGM-KKXDTOCCSA-N 402.432 -0.248 30 10 HBEE C#C[C@@H](C)N(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCN1CCCS1(=O)=O 1286294302 CTDWXBUAFZIFFW-ZIAGYGMSSA-N 415.541 -0.326 30 10 HBEE C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(CC(F)(F)CO)CC2)c1 1300074437 XDTGPONXVPRGLW-UHFFFAOYSA-N 401.435 -0.017 30 10 HBEE C#CCNC(=O)C1CCN(C(=O)[C@H]2CC(=O)N(c3cnn(CCOC)c3)C2)CC1 1524010423 GWPGUDKRACATPV-INIZCTEOSA-N 401.467 -0.130 30 10 HBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN2C(=O)CC[C@@H]2C1 1595550687 HHMOIZQXCUBRBX-UONOGXRCSA-N 422.511 -0.707 30 10 HBEE C#CCN1CCN(c2nnc(C(=O)NC(C)C)n2CCC[C@@H]2NC(=O)NC2=O)CC1 1690110434 MGKBRBPLYGVXSA-AWEZNQCLSA-N 416.486 -0.840 30 10 HBEE C#CCCCn1c(N2CCN3C(=O)C(=O)NC[C@@H]3C2)nnc1[C@]1(OCC)CCOC1 1705539421 QLFCFBOEPKIYGQ-QRWLVFNGSA-N 416.482 -0.509 30 10 HBEE COCCO[C@@H](C)c1nnc(N2CCO[C@H](C#N)C2)n1CCNS(C)(=O)=O 1730871515 BDXMBBFJAISTOU-QWHCGFSZSA-N 402.477 -0.720 30 10 HBEE