smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CN(C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)C(=O)C(C)(C)Oc1ccc(Cl)cc1 247990174 LGQMAXMPMGBXNE-XGUBFFRZSA-N 391.848 -0.608 0 50 GBAA C[C@H](CC(N)=O)N(C)S(=O)(=O)c1ccc(NS(=O)(=O)N(C)C)cc1 952989300 VWNMHXUYYHYSJM-SNVBAGLBSA-N 378.476 -0.211 0 50 GBAA CC[C@H](C)C(=O)NCC(=O)N1CCN(C(=O)CCNS(C)(=O)=O)[C@H](C)C1 2325804755 NYUVRKUHENJFHO-QWHCGFSZSA-N 390.506 -0.853 0 50 GBAA CCOC(=O)C1CCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1 3215654 FQRDQMRLKOYPNU-UHFFFAOYSA-N 377.401 -0.765 0 50 GBAA Cc1c(S(=O)(=O)N2CCN(S(=O)(=O)c3cnn(C)c3)CC2)cnn1C 2803353 XCRODUXXQZVQHK-UHFFFAOYSA-N 388.475 -0.843 0 50 GBAA CS(=O)(=O)N1CCN(C(=O)c2ccccc2F)[C@H]2CS(=O)(=O)C[C@H]21 77423572 NRMLFMMNHCKGRB-QWHCGFSZSA-N 376.431 -0.291 0 50 GBAA COc1cn(C)c(C(=O)N=c2cc(C)[nH]n2[C@@H]2CCS(=O)(=O)C2)cc1=O 334159182 WEJZSTYPQKSNDO-LLVKDONJSA-N 380.426 -0.067 0 50 GBAA CC1(C)CC[C@H](CC(=O)N2CC(O)(CNC(=O)CSCC(N)=O)C2)OC1 1875346906 DIDICNPAQWSNQD-GFCCVEGCSA-N 387.502 -0.510 0 50 GBAA COCCN(C)C[C@@H]1CN(C(=O)c2ccc(-n3cnnn3)cc2O)C[C@@H]1CO 91603281 RKDAUWHLNBSFTL-ZIAGYGMSSA-N 390.444 -0.373 0 50 GBAA NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CN1CCO[C@@H]2CCOC[C@@H]21 367835818 REOSQXOTAKIDTH-JKSUJKDBSA-N 381.454 -0.287 0 50 GBAA Cn1c(CN2CCOCC2)nnc1[C@@H]1CCCN(C(=O)Cn2cnnn2)C1 426667354 IXSIZKZEKLSSIB-CYBMUJFWSA-N 375.437 -0.960 0 50 GBAA COc1ccnc(N2CCC3(CC2)CN(C(=O)Cn2cnnc2O)CCO3)n1 1775993399 ZWVZIPZEPUABKU-UHFFFAOYSA-N 389.416 -0.320 0 50 GBAA Cc1nonc1CNC(=O)[C@@H]1C[C@H](O)[C@@H](NC(=O)c2nn(C)cc2Cl)C1 1875243111 QNJABIOQNXKEDN-PEXQALLHSA-N 382.808 -0.049 0 50 GBAA CO[C@@H]1CN(c2ccnc(N(C)C)n2)C[C@@H]1NC(=O)COCc1nccn1C 1875402000 YCETZCNKOQHLBG-UONOGXRCSA-N 389.460 -0.187 0 50 GBAA NCCn1cc(C(=O)N[C@@H]2C3CN4CCN(C3)CC2(c2ccccc2)C4)nn1 107114728 YMBCMGVSBJDGBK-RVSXGSNBSA-N 381.484 -0.466 0 50 GBAA O=C(O)CN1C[C@@H]2COC[C@H](C1)N(C(=O)Cn1c(=O)oc3ccccc31)C2 1704328701 NIIZEUUMAFMTPS-STQMWFEESA-N 375.381 -0.162 0 50 GBAA CCNc1ncc(CN2CCN(S(C)(=O)=O)[C@@H]3CS(=O)(=O)C[C@@H]32)cn1 72435141 WQQWCGGXEQTLFH-QWHCGFSZSA-N 389.503 -0.849 0 50 GBAA O=C(O)CN1CCN(C(=O)c2cnn3c2CCCC3)[C@H]2CS(=O)(=O)C[C@H]21 77538016 NDYQXXVYCJRCMO-KGLIPLIRSA-N 382.442 -0.773 0 50 GBAA CNCCNC(=O)c1cccc(S(=O)(=O)NC[C@@H]2CCS(=O)(=O)C2)c1 97674101 PTLUERWECWLDJM-LBPRGKRZSA-N 389.499 -0.651 0 50 GBAA COCCn1nnc([C@@H]2CN(C(=O)Cc3ccc(-n4cnnn4)cc3)CCO2)n1 2100482550 HXCKYEBSPQPZAK-HNNXBMFYSA-N 399.415 -0.562 0 50 GBAA N[C@@H]1C[C@H](C(=O)N2CCN(C(=O)CCCc3ccccc3)CC2)[C@@H](O)[C@H]1O 2325879611 ATLFEQCBUJDTMT-ISARSNTHSA-N 375.469 -0.251 0 50 GBAA O=S1(=O)C[C@@H]2[C@H](C1)N(S(=O)(=O)c1cn[nH]c1)CCN2Cc1cccnc1 95511868 UFPQUGOODWSJNT-CABCVRRESA-N 397.482 -0.523 0 50 GBAA C[C@@H](C(=O)NC1CC1)N1CCN(C(=O)NC[C@H]2CC(=O)N(C3CC3)C2)CC1 332882888 NOGLRBLIFZBZAB-UONOGXRCSA-N 377.489 -0.008 0 50 GBAA COc1ccnc(N2CCC3(CC2)CN(C(=O)[C@@H]2CCC(=O)N2)CCO3)n1 952990124 VUABZWWICSSLSJ-ZDUSSCGKSA-N 375.429 -0.038 0 50 GBAA NC(=O)CN1CCC[C@H](C(=O)NCC2CCN(C(=O)c3cnc[nH]3)CC2)C1 1506408831 XUUFKCWCFOAMTO-AWEZNQCLSA-N 376.461 -0.425 0 50 GBAA Cc1cc(C[C@@H]2CN(c3cncc(C(=O)N4CCN(C)CC4)n3)C[C@H]2O)n[nH]1 1704340762 UATKAHDIMBIOCC-RHSMWYFYSA-N 385.472 -0.064 0 50 GBAA CCN1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccccc2)CC1 23116761 NPYPLTOSBXAZJH-QGZVFWFLSA-N 387.484 -0.020 0 50 GBAA O=C1CC[C@H](c2nc(CN3CCOCC3)no2)CN1CCN1CCOCC1 91602829 GZQDISPLUGMPTP-HNNXBMFYSA-N 379.461 -0.060 0 50 GBAA COCC(=O)N1CC[C@@]2(O)CCN(CC(=O)Nc3cn(C)nc3C)C[C@H]2C1 1565516355 GJHBSUDKNUTPGO-KSSFIOAISA-N 379.461 -0.401 0 50 GBAA COCCn1nnc([C@H]2CN(C(=O)C3CCN(C(=O)N(C)C)CC3)CCO2)n1 1857739617 XRBVRMCBKNKARR-CQSZACIVSA-N 395.464 -0.387 0 50 GBAA COCC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1C(=O)N(C)CC[C@H]1CCCCN1C 2332237826 NKOZZJXFSIWDLY-RBSFLKMASA-N 389.518 -0.505 0 50 GBAA CO[C@@H]1C[C@@H](C(=O)NCCn2cccn2)CC[C@H]1NC(=O)c1cncc(=O)[nH]1 2356169951 NTWUFSUSFMCEAW-GZBFAFLISA-N 388.428 -0.304 0 50 GBAA COc1cccc(CN2CCC[C@@](O)(CN3CCN(CC(N)=O)CC3)C2=O)c1 67713947 FBWHTXVTABZMLL-HXUWFJFHSA-N 390.484 -0.348 0 50 GBAA COCCN1CCN(S(=O)(=O)c2cccnc2)[C@H]2CS(=O)(=O)C[C@H]21 91745487 UDBOWRLUJAJWEY-KGLIPLIRSA-N 375.472 -0.800 0 50 GBAA Cc1ccn(CC(=O)N2CCN(Cc3[nH]cnc3C)[C@@H]3CS(=O)(=O)C[C@@H]32)n1 95517253 QZLSRBAWKYYZGB-CVEARBPZSA-N 392.485 -0.267 0 50 GBAA CS(=O)(=O)N(CC(=O)N1CC[C@@]2(CNC(=O)CO2)C1)c1cccc(F)c1 1772814084 JHOKIUSSQZNMJQ-MRXNPFEDSA-N 385.417 -0.291 0 50 GBAA CN(CCO)C(=O)[C@H]1CC[C@H](NC(=O)c2cccc(S(C)(=O)=O)c2)[C@@H](O)C1 1857692751 SDAGUNYSVCAKGM-BPUTZDHNSA-N 398.481 -0.200 0 50 GBAA Cc1nc(CC(=O)N2CCN(C(=O)C3(C(N)=O)CCC3)C[C@H](O)C2)cs1 1875345818 JSWCPACOMLUFOI-CYBMUJFWSA-N 380.470 -0.319 0 50 GBAA Cc1nc(C(=O)N2CC(C(N)=O)(N(C)C)C2)nc(N2CC[C@@H](N(C)C)C2)c1C 1875404049 RRNFFZZXKDGSRX-CQSZACIVSA-N 389.504 -0.525 0 50 GBAA CC(C)N1CCC(N2CCN(C(=O)c3cc(=O)[nH]c(O)n3)C[C@@H]2CCO)CC1 72419832 WKZLGQVSBFYZCU-HNNXBMFYSA-N 393.488 -0.143 0 50 GBAA Cn1ncnc1CCNS(=O)(=O)c1cccc(C(=O)N[C@H]2CCNC2)c1 215256973 GDEAYVNDCIDJLC-ZDUSSCGKSA-N 378.458 -0.572 0 50 GBAA Cc1cc(C)n(CC(=O)N2CCO[C@@H](CN(CC(=O)O)S(C)(=O)=O)C2)n1 435703591 HJOUQNZZIFIKKE-CYBMUJFWSA-N 388.446 -0.926 0 50 GBAA CN(C)c1ccc(C(=O)NC[C@H](O)CNC(=O)[C@@H]2CCCN2C(N)=O)cc1 2325861656 WLNSJNWGHCTURL-GJZGRUSLSA-N 377.445 -0.497 0 50 GBAA Cn1ncc2c(N3CCN4C(=O)CNC(=O)[C@@H]4C3)nc(-c3cccnc3)nc21 72145302 XLKPGIVFDCVQQA-ZDUSSCGKSA-N 378.396 -0.428 0 50 GBAA Cc1cn(CCNC(=O)[C@@]23CCCN(S(C)(=O)=O)[C@H]2CN(C)CC3)nn1 1857684548 SCVZKVROYLBMFE-GOEBONIOSA-N 384.506 -0.551 0 50 GBAA Cn1c(CO)nnc1[C@H]1C[C@H](NC(=O)CN2CCN(c3ncccn3)CC2)C1 244817223 SWMNEEQGKVMRDX-HDJSIYSDSA-N 386.460 -0.718 0 50 GBAA C[C@H](O)[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12 253383231 KUMWGWASVPOGJW-QVKAANJLSA-N 385.420 -0.033 0 50 GBAA CS(=O)(=O)N(CC(=O)O)C[C@H]1CN(C(=O)c2cccc3[nH]ncc23)CCO1 262675130 ADFPFCVMGXQEMQ-LLVKDONJSA-N 396.425 -0.250 0 50 GBAA Cn1ncc2c(=O)n(CC(=O)NCC3(N4CCOCC4)CCCCC3)nnc21 269136952 SODJWASZRLUOTG-UHFFFAOYSA-N 389.460 -0.324 0 50 GBAA O=C(Cn1cnnc1)NC[C@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1 299780574 AVVAUXXYHFUIER-KRWDZBQOSA-N 390.488 -0.256 0 50 GBAA COCCn1nnc([C@H]2CN(S(=O)(=O)c3cccc(C(=O)O)c3)CCO2)n1 1857713818 SZKYYWOXMBLRSM-CYBMUJFWSA-N 397.413 -0.220 0 50 GBAA CNC(=O)Cc1nc([C@H]2CC[C@@H](OC)[C@H](N)C2)n(-c2ccc3nncn3n2)n1 1857714736 JRAXMKBEKVNDHH-QJPTWQEYSA-N 385.432 -0.397 0 50 GBAA COc1ccccc1-n1cc(CN2CCN3C(=O)[C@@H](CO)NC(=O)[C@H]3C2)cn1 14531548 ITTPHOSXBKZECC-GDBMZVCRSA-N 385.424 -0.616 0 50 GBAA COCc1noc(C[C@@H]2CN(C(=O)CCc3cc4n(n3)CCNC4)CCO2)n1 72417804 QQRMAZNPBLXQLC-OAHLLOKOSA-N 390.444 -0.082 0 50 GBAA NS(=O)(=O)CCCC(=O)N[C@@H]1C2CN3CCN(C2)CC1(c1ccccc1)C3 952868664 RGGGNGTVXLHILN-ZCDLSOSASA-N 392.525 -0.261 0 50 GBAA CN(C)C[C@@H]1OCCN(C(=O)c2cn3c(n2)CCNCC3)[C@H]1c1cnn(C)c1 1857719946 ZSBIAXLUEWMCTE-WMZOPIPTSA-N 387.488 -0.094 0 50 GBAA CN1C(=O)N[C@@H]2CN(c3ncnc4c3ncn4C[C@H](O)[C@H]3CCCO3)CC[C@@H]21 1875269200 MJDKCTTUSYEUDC-ZOBORPQBSA-N 387.444 -0.032 0 50 GBAA Cc1nnc(N2CCc3nc(C(=O)N[C@@H]4COCC[C@@H]4O)cn3CC2)s1 1940195842 QJOBJDQCOSCKNJ-OLZOCXBDSA-N 378.458 -0.015 0 50 GBAA Cc1nn(C)cc1C(=O)N[C@@H]1C[C@H](C(=O)NCCN2CCN(C)C2=O)C[C@H]1O 2356138599 OXDAATIJGQWURN-NWANDNLSSA-N 392.460 -0.919 0 50 GBAA O=C(C[C@H]1COCCN1C(=O)C(=O)N1CCCCC1)NCCc1cn[nH]c1 72433859 LMTWBNPSTLDPST-HNNXBMFYSA-N 377.445 -0.302 0 50 GBAA CC(=O)NCCC(=O)N1CCN(Cc2ccc(C)o2)[C@@H]2CS(=O)(=O)C[C@@H]21 77470243 FPVDUQACYHOSBX-CVEARBPZSA-N 383.470 -0.076 0 50 GBAA O=C(O)COCCOCCOCCOCCOCCOCCOCC(=O)O 139460448 RFYAZDYSJVSCDL-UHFFFAOYSA-N 398.405 -0.728 0 50 GBAA Cc1cc(C(=O)N2C[C@]3(C(=O)O)C[C@]3(C(=O)O)C2)cc(S(N)(=O)=O)c1C 1772705559 XTWBHZZQHWZZSF-IYBDPMFKSA-N 382.394 -0.048 0 50 GBAA Cc1cc(=O)cc(C(=O)N[C@@H]2CC[C@H](C(=O)NCCn3cncn3)C[C@H]2O)o1 2100483629 CLJJZZYTVRBRDC-NWANDNLSSA-N 389.412 -0.384 0 50 GBAA CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O 39832114 MQGGXGKQSVEQHR-KKUMJFAQSA-N 381.429 -0.645 0 50 GBAA NC(=O)NCC(=O)N1CC[C@@H](N2CCN(c3ccccc3F)CC2)[C@H](O)C1 71760219 MKVQXBIUVCIYTG-HZPDHXFCSA-N 379.436 -0.422 0 50 GBAA O=C1NCCN1CCNCc1cccc(OC[C@H](O)CN2CCOCC2)c1 12049421 GENFNAUYNXYUAL-QGZVFWFLSA-N 378.473 -0.127 0 50 GBAA O=C(c1ccccn1)N1CCN(C(=O)c2cnccn2)[C@H]2CS(=O)(=O)C[C@H]21 77406470 ZTCQHTVXNHYPSF-CABCVRRESA-N 387.421 -0.365 0 50 GBAA COc1ccc(CN2CCNC(=O)C2)cc1OC[C@H](O)CN1CCN(C)CC1 95517898 BCBWZQXGOUEBAN-QGZVFWFLSA-N 392.500 -0.386 0 50 GBAA CCCn1cnnc1CNc1nccc(N2CCN[C@H]3CS(=O)(=O)C[C@H]32)n1 97713716 VXNHWFRWQNCICR-QWHCGFSZSA-N 392.489 -0.335 0 50 GBAA CS(=O)(=O)NCCC(=O)N[C@@H]1C2CN3CCN(C2)CC1(c1ccccc1)C3 670437247 CIVVLRQLGPJOTL-ZCDLSOSASA-N 392.525 -0.391 0 50 GBAA O=C1NC(=O)[C@H](CC(=O)N2CCCN(C(=O)COc3ccc(F)cc3)CC2)N1 1529127025 XWLPMZQVTBLNOH-AWEZNQCLSA-N 392.387 -0.137 0 50 GBAA C[C@]1(NC(=O)c2cncc(F)c2)CC2(CCN(CC(N)=O)CC2)OC[C@@H]1O 1772709265 KEUZFWQXEXHRDA-YOEHRIQHSA-N 380.420 -0.190 0 50 GBAA O=C(c1ccc2c[nH]nc2n1)N1CCC[C@@](O)(CN2CCS(=O)(=O)CC2)C1 1857722912 PFTGBQWIWKTDSW-QGZVFWFLSA-N 393.469 -0.345 0 50 GBAA COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)[C@H](C)NC(C)=O)CC2 92003024 SSRFOVSPRUQEMZ-LBPRGKRZSA-N 377.445 -0.217 0 50 GBAA CN1CC[C@H](NC(=O)c2cccc(S(=O)(=O)NC3CCNCC3)c2)C1=O 216297393 QAALUMGYBOPZKG-HNNXBMFYSA-N 380.470 -0.323 0 50 GBAA Cc1noc(C)c1CN1C[C@@H]2CN(C(=O)CCn3cnnn3)C[C@]2(CO)C1 1772711766 JXZWZNGPMLJWLC-PBHICJAKSA-N 375.433 -0.379 0 50 GBAA COCC(=O)N1CC[C@H]2[C@@H](C1)CN2C(=O)CN1CCN(c2ncccn2)CC1 1775983645 PZQBTBHDRZQAPM-HOTGVXAUSA-N 388.472 -0.696 0 50 GBAA CC(C)c1nccn1[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)CN1C(=O)CN(C)C1=O 1857726531 WAHCTYGETKFTBU-VXGBXAGGSA-N 397.457 -0.645 0 50 GBAA COC[C@H](O)C(=O)N1CC[C@H](N(C)c2cc(C3CC3)nc(S(C)(=O)=O)n2)C1 1875330565 TWYDUBBBWCKPPO-JSGCOSHPSA-N 398.485 -0.198 0 50 GBAA NC(=O)c1ccc(CN2CCN(CCC(=O)O)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 91808007 ZQRXEVDFQFLIPJ-CABCVRRESA-N 381.454 -0.457 0 50 GBAA O=C(CCCn1cncn1)N1CCN(C(=O)C2CC2)[C@H]2CS(=O)(=O)C[C@H]21 212922225 IVGDIZBCEGGHQK-KGLIPLIRSA-N 381.458 -0.695 0 50 GBAA COCC(=O)N1CC[C@H](NC(=O)COCc2nc3ccccc3[nH]2)[C@@H](O)C1 1565529298 NPLVGQYDRYZPCX-GJZGRUSLSA-N 376.413 -0.196 0 50 GBAA CNC(=O)[C@@H]1C[C@H](n2cc(CNS(=O)(=O)c3cc(C)ccc3F)nn2)CN1 67515397 MWASPSWJWRCLEI-JSGCOSHPSA-N 396.448 -0.147 0 50 GBAA O=C(CCn1cncn1)N1CCN(Cc2ccoc2)[C@@H]2CS(=O)(=O)C[C@@H]21 82147353 RZAZJJAJWGQAFK-CABCVRRESA-N 379.442 -0.229 0 50 GBAA Cn1c(Cn2cccn2)nnc1[C@H]1C[C@H](NC(=O)CCNS(C)(=O)=O)C1 244748506 OIZGIOWQVQTILO-HAQNSBGRSA-N 381.462 -0.639 0 50 GBAA NC(=O)[C@@H]1C[C@@H](F)CN1c1ncnc2c1ncn2C[C@@H](CO)[C@@H]1CCOC1 888097105 ARJMAHMKGCGBSR-XQHKEYJVSA-N 378.408 -0.127 0 50 GBAA CNC(=O)c1cc(S(=O)(=O)N2CC[C@@]34OCCN3C(=O)C[C@@H]24)ccc1OC 1857741317 NKKXSVMHVKPBFY-PBHICJAKSA-N 395.437 -0.223 0 50 GBAA NC(=O)[C@H]1CCS(=O)(=O)C12CN(C(=O)Cn1ccc3ccccc3c1=O)C2 1875395642 HMXAKPGKTHNISK-CQSZACIVSA-N 389.433 -0.498 0 50 GBAA C[C@H](NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)c1nncn1C 825647748 MUCLPEGZDBBXCB-VIFPVBQESA-N 378.414 -0.595 0 50 GBAA Cc1cc(C)n2c(C(=O)N[C@@H]3[C@@H]4CCO[C@@H]4[C@H]3NS(C)(=O)=O)nnc2n1 1565525721 MNPQWECVJUJWNL-USZNOCQGSA-N 380.430 -0.824 0 50 GBAA CCn1ncc(S(=O)(=O)N[C@@H]2COC[C@H]2CS(=O)(=O)N(C)C)c1C 1704339299 QHYYMYSMCZKHHQ-NWDGAFQWSA-N 380.492 -0.604 0 50 GBAA CN1CCn2nc(C(=O)N[C@@H]3CCC[C@@H]3N3CCNCC3)cc2S1(=O)=O 1875392427 BEFQRRNVUKMJTQ-OCCSQVGLSA-N 382.490 -0.927 0 50 GBAA O=C(CN1CCOC1=O)N[C@@H]1C[C@H](C(=O)N2CCc3n[nH]cc3C2)C[C@H]1O 2356160331 NCYGQWIVEYOVRJ-ZLKJLUDKSA-N 377.401 -0.998 0 50 GBAA CS(=O)(=O)N1CCC[C@H](CNC(=O)c2cnc3c(O)cccn3c2=O)C1 97742594 KVWQERROJSTQMI-LLVKDONJSA-N 380.426 -0.199 0 50 GBAA Cn1c(=O)c2cc(C(=O)N3CCC[C@H]3CN3CCOCC3)cnc2n(C)c1=O 266319406 IJMFEKJIAIIFHP-AWEZNQCLSA-N 387.440 -0.431 0 50 GBAA CC[C@H]1C(=O)NCCN1C(=O)c1ccc2c(c1)CN([C@@H]1CCC(=O)NC1=O)C2=O 2325886873 MIUHJZVYVWNAGK-LSDHHAIUSA-N 398.419 -0.202 0 50 GBAA COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N2CCNC(=O)C2)cc1OC 12588107 CQIVRYRSVLZHPA-CQSZACIVSA-N 390.440 -0.647 0 50 GBAA CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 13425099 LPTITAGPBXDDGR-OWYFMNJBSA-N 390.341 -0.367 0 50 GBAA biogenic,in-vitro O=C(Cn1ccc2ccccc21)N1CCN(CCO)[C@@H]2CS(=O)(=O)C[C@@H]21 95355513 ONHBQWKKTMYOMU-SJORKVTESA-N 377.466 -0.057 0 50 GBAA COc1c[nH]c(C(=O)N2CCC[C@@]3(C(=O)NCCO)CCN(C)C[C@H]23)cc1=O 1857689500 RDPKBDFJTZZSSV-QFBILLFUSA-N 392.456 -0.582 0 50 GBAA COCc1nc(CNC(=O)Cn2nnnc2CN2C[C@H](C)O[C@H](C)C2)no1 95499254 CJILDKWKUJPGPA-PHIMTYICSA-N 380.409 -0.872 0 50 GBAA O=C(Cn1cccnc1=O)N1CCCN(c2nccc(N3CC[C@@H](O)C3)n2)CC1 1772812981 SNJGXSRONGVQDP-OAHLLOKOSA-N 399.455 -0.657 0 50 GBAA CSCC[C@H](O)CC(=O)N1C[C@@H]2CCN(C(=O)C3CS(=O)(=O)C3)[C@@H]2C1 2325878277 JVOUVOFOAMDBTD-FPMFFAJLSA-N 390.527 -0.406 0 50 GBAA Cc1nn[nH]c1C(=O)N[C@H]1CC[C@H](C(=O)NCCCn2ccnc2)C[C@@H]1O 2356138596 OSXCSTRGOCTPGL-IHRRRGAJSA-N 375.433 -0.224 0 50 GBAA O=C1[C@H]2CN(Cc3cnn(-c4cccc(F)c4)c3)CCN2C(=O)[C@@H]2C[C@@H](O)CN12 14751612 LNMZBWZDUXJZAN-FGTMMUONSA-N 399.426 0.000 0 50 GBAA CCn1c([C@@H]2CCCN(C(=O)c3cc(N)[nH]n3)C2)nn(CCN(C)C)c1=O 67726625 DKCAXZOWJDPIBW-GFCCVEGCSA-N 376.465 -0.049 0 50 GBAA CCCn1cc(CNC(=O)c2cccc(S(=O)(=O)NCC(N)=O)c2)cn1 97546545 ADHUQDVSQCNEJF-UHFFFAOYSA-N 379.442 -0.013 0 50 GBAA CNC(=O)c1cc(S(=O)(=O)N[C@@H]2COCC[C@@H]2OCC(=O)O)cs1 223095709 DQJXKICNLLBWKG-ZJUUUORDSA-N 378.428 -0.355 0 50 GBAA Cc1c2ccc(=O)cc-2oc(O)c1CCC(=O)N[C@H]1CS(=O)(=O)C[C@H]1O 334157945 ZYNBCNSONYXYBT-UONOGXRCSA-N 381.406 -0.035 0 50 GBAA COCC(=O)N1C[C@@H]2CN(C(=O)c3cn(-c4ccccc4)nn3)C[C@]2(C(=O)O)C1 426510087 JPZAXQXYBCGNLT-BFUOFWGJSA-N 399.407 -0.101 0 50 GBAA Cc1cnc(CN(C)c2nccc(N3CCN[C@@H]4CS(=O)(=O)C[C@@H]43)n2)[nH]1 1073312026 UNSCDTLWZFEWJG-OLZOCXBDSA-N 377.474 -0.280 0 50 GBAA O=C([C@H]1CCn2nccc2C1)N1CCCN(S(=O)(=O)N2CCOCC2)CC1 1857727189 MRTLCXCWCXGEEH-HNNXBMFYSA-N 397.501 -0.443 0 50 GBAA CN(C)C(=O)[C@H]1CCS(=O)(=O)C12CN(C(=O)c1ccc(N(C)C)nc1)C2 1875396239 ZSIXFEBMFRKNTP-CYBMUJFWSA-N 380.470 -0.135 0 50 GBAA CCN1CCC[C@H]1CNS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C 12275068 PEPLAHRABJBNNJ-LBPRGKRZSA-N 380.470 0.000 0 50 GBAA CN1C[C@H](C(=O)NCc2c3c(c(O)c4c2OCO4)C(=O)N(C)CC3)CC1=O 823755632 VUISKCYKDQEPOR-SECBINFHSA-N 375.381 -0.157 0 50 GBAA biogenic CNC(=O)C[C@@]1(O)CCCN(c2ncnc3c2ncn3CC2(CO)COC2)C1 888098071 YVDBZKQATHMQMJ-SFHVURJKSA-N 390.444 -0.697 0 50 GBAA O=C(CCc1cccnc1)N1C[C@@H]2CN(C(=O)CCn3cnnn3)C[C@@]2(CO)C1 1772709525 KTCDNRUHMQNTFY-VQIMIIECSA-N 399.455 -0.630 0 50 GBAA CN(C)S(=O)(=O)CCCN1C[C@@H]2CN(Cc3nccn3C)C[C@@]2(CO)C1 1772805818 TTZSOYBKFPRZRT-NVXWUHKLSA-N 385.534 -0.572 0 50 GBAA Cn1cc(S(=O)(=O)NCC(=O)N=c2ccn(-c3ncccc3Cl)[nH]2)cn1 1875254110 IRDPXEOKYUBNHT-UHFFFAOYSA-N 395.832 -0.007 0 50 GBAA CC[C@@H](C)C(=O)NCC(=O)N1CCN(C(=O)CCNS(C)(=O)=O)[C@H](C)C1 2325804754 NYUVRKUHENJFHO-CHWSQXEVSA-N 390.506 -0.853 0 50 GBAA O=C(CN1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21)N1CCCCC1 77519469 RIYGMGVWDKFHAI-LSDHHAIUSA-N 379.486 -0.223 0 50 GBAA NC1CCN(S(=O)(=O)c2cccc(C(=O)NC[C@@H]3COCCO3)c2)CC1 95362038 LKKFUCXXEHZKQA-OAHLLOKOSA-N 383.470 -0.056 0 50 GBAA Cn1nccc1CCNC(=O)c1cccc(S(=O)(=O)N2CCNCC2)c1 97729640 MXIYNYOBHBSRJD-UHFFFAOYSA-N 377.470 -0.014 0 50 GBAA O=C1CN(C[C@H]2COCCN(C(=O)Cn3nc4ccccc4n3)C2)CCCN1 1857695304 DEABABJHOINRFJ-OAHLLOKOSA-N 386.456 -0.272 0 50 GBAA CC(=O)OCCn1c(=O)c2cc3c(=O)n(CCOC(C)=O)c(=O)c3cc2c1=O 873023 OPAJQKMVBUYCES-UHFFFAOYSA-N 388.332 -0.961 0 50 GBAA CNC(=O)C[C@H]1C(=O)NCCN1C(=O)Nc1ccc(CN2CCOCC2)cc1 95531671 AATBQFIGUQBDRB-INIZCTEOSA-N 389.456 -0.013 0 50 GBAA NCCN1C[C@]23CC[C@H](O2)[C@H](C(=O)NCc2ccc4nc(O)[nH]c4c2)[C@@H]3C1=O 827397959 HMXTZSMHLGUHKK-ZTENYAIWSA-N 385.424 -0.151 0 50 GBAA N=c1nn[nH]n1CC(=O)N1CCCN(C(=O)c2cnc3c(c2)CCCC3)CC1 1529196811 HVKOHKHQYHNIMP-UHFFFAOYSA-N 384.444 -0.266 0 50 GBAA CC(C)CN1CCNC(=O)[C@@H]1CC(=O)N1CCN(CC(=O)NC(C)C)CC1 14968941 UPEZUIGWTMNGJQ-INIZCTEOSA-N 381.521 -0.498 0 50 GBAA Cn1c(N2CC[C@H](NC(=O)c3ncc4c(F)cccn34)C2)cc(=O)n(C)c1=O 1875401155 RSAKRQJZRHUHMG-NSHDSACASA-N 386.387 -0.121 0 50 GBAA CCN(C)C[C@@H]1CN(C(=O)CN2CCN(c3ncccn3)CC2)C[C@@H]1CO 91650376 NEIDCTRQWKHNEC-IAGOWNOFSA-N 376.505 -0.383 0 50 GBAA C[C@@H](O)C(=O)N1CCN(c2ncnc3c2ncn3CC2(O)CCOCC2)CC1 1875269263 PRRLFCAHLGZWCV-CYBMUJFWSA-N 390.444 -0.603 0 50 GBAA CO[C@H]1COC[C@@H]1NS(=O)(=O)c1ccc(NS(=O)(=O)N(C)C)cc1 824506520 HABUGOKDVYDYCO-STQMWFEESA-N 379.460 -0.403 0 50 GBAA COCCNC(=O)c1ccc2c(c1)N(C)[C@H](CC(=O)N1CCNC(=O)C1)CO2 71747226 JZFRNVSYPQNXDZ-CQSZACIVSA-N 390.440 -0.392 0 50 GBAA CN(C)c1nccc(N2C[C@@H](F)C[C@H]2CNC(=O)c2ccc(=O)n(C)n2)n1 328639889 PUBDCAQAOGSAGM-RYUDHWBXSA-N 375.408 -0.017 0 50 GBAA COC(=O)[C@]1(CO)N[C@H](c2ccc(C(F)(F)F)nc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 65490036 BMVWTHCCPCPMGK-UYUMYWFVSA-N 387.314 -0.120 0 50 GBAA O=C(c1ccc(=O)[nH]c1)N1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21 77424266 RZOAWXHWCDSYPP-QWHCGFSZSA-N 375.410 -0.707 0 50 GBAA NS(=O)(=O)C1CCN(C[C@]2(O)CCCN(C(=O)Cc3cccnc3)C2)CC1 1857740461 OPLXMWPKKQSIPA-GOSISDBHSA-N 396.513 -0.270 0 50 GBAA O=S(=O)(C[C@H]1COCCO1)N1CCc2nc(C3CCOCC3)nn2CC1 2356164400 RJAFPJANADOGQD-CQSZACIVSA-N 386.474 -0.225 0 50 GBAA CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 8602526 LPTITAGPBXDDGR-GVRJEKJASA-N 390.341 -0.367 0 50 GBAA CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 16889823 LPTITAGPBXDDGR-QMHWVQJVSA-N 390.341 -0.367 0 50 GBAA biogenic,in-vitro O=C1CN(C(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(CCOc5ccccc5)C(=O)[C@H]24)O3)CCN1 77485696 VFSLGWOCWPYILT-DBSRCYSRSA-N 397.431 -0.194 0 50 GBAA CN(Cc1nc(-c2ccccn2)no1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O 952985485 WBYBAGMLZOAZNS-UHFFFAOYSA-N 392.397 -0.650 0 50 GBAA CCN1CCNC(=O)[C@@H]1CC(=O)N1CCCN(CCn2ccc(C)n2)CC1 1800410816 BGFGKKHXCHDNMX-KRWDZBQOSA-N 376.505 -0.064 0 50 GBAA O=C1CCN(C(=O)[C@H]2CC[C@@H](O)[C@H](NC(=O)c3cn4ccccc4n3)C2)CCN1 1857684099 YYXQXEBIIJVLFK-SQWLQELKSA-N 399.451 -0.058 0 50 GBAA Nc1cccc(C(=O)N2C[C@H](O)[C@]3(C2)[C@H](c2ccccc2)[C@H]3CNC(=O)CO)n1 2100483169 WKHHXAFDVFFESZ-JNRLJJHESA-N 396.447 -0.011 0 50 GBAA Cc1cc(C)n(CC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2NC(=O)c2cc(C)on2)n1 1772809415 AMLUKCSNUYGENE-KGLIPLIRSA-N 395.441 -0.492 0 50 GBAA NC(=O)[C@@H]1CCS(=O)(=O)C12CN(C(=O)c1ccc(O[C@H]3CCOC3)cc1)C2 2325775923 GSLGBGFTFQZZPH-GJZGRUSLSA-N 394.449 -0.031 0 50 GBAA Cc1nnc(CN2CCN(C(=O)c3ccccn3)[C@@H]3CS(=O)(=O)C[C@@H]32)o1 95519539 MKLZRJZEFXJALJ-UONOGXRCSA-N 377.426 -0.103 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)c1ccccc1-n1cncn1 1704358223 GTHMCUYQOCMJOG-GXTWGEPZSA-N 379.442 -0.097 0 50 GBAA Cn1ccnc1[C@]1(CNC(=O)c2cnc(OCC3CC3)cn2)NC(=O)NC1=O 1875273498 CPHBONBWHJSCCF-KRWDZBQOSA-N 385.384 -0.536 0 50 GBAA COc1ccc(CCN2C[C@@H](C(=O)NC[C@H](O)C(=O)O)CC2=O)cc1OC 2325731137 JAFRXOYRMNVVID-STQMWFEESA-N 380.397 -0.344 0 50 GBAA COCc1nn(C)cc1C(=O)N[C@@H]1COC[C@@H]1NC(=O)c1[nH]nnc1C1CC1 2325839643 ZZARSBZKRZTEHV-OLZOCXBDSA-N 389.416 -0.511 0 50 GBAA CN(C)[C@H]1C[C@H]2C[C@@H](N(C)S(=O)(=O)c3cn(C)c(=O)n(C)c3=O)C[C@H]2C1 2356165342 DAJQVBXYWDYQBB-KPWCQOOUSA-N 384.502 -0.177 0 50 GBAA CS(=O)(=O)N1CCCn2nc(CNC(=O)CCc3cc(O)no3)cc2C1 82138285 OGAUDKLBNSERFM-UHFFFAOYSA-N 383.430 -0.009 0 50 GBAA Cc1onc(N)c1S(=O)(=O)N1CCC(S(=O)(=O)N2CCCC2)CC1 377839726 LYLLEBJHJPWJHW-UHFFFAOYSA-N 378.476 0.144 0 50 GBAA Cc1cccc(-c2noc(CNC(=O)N3CCN4C(=O)CNC(=O)[C@H]4C3)n2)c1 584888532 RZPGYHJHBUNVHX-CYBMUJFWSA-N 384.396 -0.103 0 50 GBAA CC(=O)N[C@@H]1[C@@H](OC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 5249466 OVPIZHVSWNOZMN-RBZJEDDUSA-N 389.357 -0.794 0 50 GBAA Cc1cnn(CCC(=O)N2CCN(C(=O)N(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)c1 77375697 HQFMLGSYLRXSMC-UONOGXRCSA-N 383.474 -0.427 0 50 GBAA CCOC(=O)c1cnccc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 170603389 UTOHQDRDVFIICS-UHFFFAOYSA-N 376.413 -0.234 0 50 GBAA COc1cccc(N2CCN(C(=O)NCCN(C)S(C)(=O)=O)CC2=O)c1 584894100 LQYSAXKKVNFHOH-UHFFFAOYSA-N 384.458 -0.055 0 50 GBAA O=C1C[C@H](C(=O)N2CCOC[C@@H]2CNC(=O)c2cnn(CCF)c2)CCN1 1775990392 GJQBUKWFOXLPGC-OCCSQVGLSA-N 381.408 -0.664 0 50 GBAA CCc1nnc(N2C[C@H](C(=O)N3CCN(CC(=O)OC)C(=O)C3)CC2=O)s1 1875241833 WQKIBFLCNVWBFI-SNVBAGLBSA-N 395.441 -0.703 0 50 GBAA CCOC(=O)[C@H]1CCCN(Cc2c(C(=O)OC)nnn2-c2nonc2N)C1 20500807 NWSHMGANOHGNMM-VIFPVBQESA-N 379.377 -0.206 0 50 GBAA O=C(c1ccc(=O)[nH]c1)N1CCN(Cc2ccccn2)[C@@H]2CS(=O)(=O)C[C@@H]21 72419204 HKBCCBBXRONDHE-CVEARBPZSA-N 388.449 -0.107 0 50 GBAA NC(=O)C1(C(=O)N2CCN(Cc3ccccn3)[C@@H]3CS(=O)(=O)C[C@@H]32)CC1 72423516 ATOKCDMYPLRFBF-KGLIPLIRSA-N 378.454 -0.843 0 50 GBAA C[C@H](O)CN1CCN(c2ncnc3c2ncn3C[C@@]2(O)CCOC2)C[C@@H]1C 888097186 DKKFHOSQPAPBKJ-DEYYWGMASA-N 376.461 -0.131 0 50 GBAA COCCc1noc(CN2CCN(C(=O)C3CC3)[C@H]3CS(=O)(=O)C[C@H]32)n1 1565510665 VWRNFEZXRCAKAM-OLZOCXBDSA-N 384.458 -0.522 0 50 GBAA O=C(CCc1cccnc1)N1C[C@H]2CN(C(=O)CCn3cnnn3)C[C@@]2(CO)C1 1772709522 KTCDNRUHMQNTFY-QFBILLFUSA-N 399.455 -0.630 0 50 GBAA Cn1cc(-c2nn(C)cc2CN[C@@H]2CCN(c3cc(=O)n(C)c(=O)n3C)C2)cn1 1875397625 HTDXCXHWZYISRR-OAHLLOKOSA-N 398.471 -0.414 0 50 GBAA CCOCCN1C[C@]23C=C[C@H](O2)[C@@H](C(=O)N2CCN(C(N)=O)CC2)[C@H]3C1=O 77457622 SEVFQRHUOQYIRO-AHXJXLJNSA-N 378.429 -0.972 0 50 GBAA NC(=O)CN1CCC[C@H](C(=O)N2CCCN(C(=O)c3n[nH]cc3Cl)CC2)C1 1529127011 XHEGXTJOZRISQD-LBPRGKRZSA-N 396.879 -0.065 0 50 GBAA O=C1C[C@H](C(=O)N2CC[C@H]([C@@H]3CCN(C(=O)c4nnc5ccccn45)C3)C2)N1 1875389634 WARQHXKAMKAGAG-BFHYXJOUSA-N 382.424 -0.072 0 50 GBAA COC(=O)[C@@H]1CCCCN1C(=O)CCCn1nnnc1CN1CCOCC1 23130153 OAWPKBLXSRYRNF-AWEZNQCLSA-N 380.449 -0.160 0 50 GBAA Nc1nc(C2CC(O)C2)cc(N2CCC(N3CCN(CCO)CC3)CC2)n1 219843800 MIDSTEVKUAEHNI-UHFFFAOYSA-N 376.505 -0.124 0 50 GBAA CCOC(=O)C(Cl)(C(=O)OCC)c1nc2c(c(=O)n(C)c(=O)n2C)n1C 71767481 DUFZXXNXXPGDBW-UHFFFAOYSA-N 386.792 -0.469 0 50 GBAA C[C@@H]1CC[C@@H](CCC(=O)N2CCO[C@@H](CN(CC(=O)O)S(C)(=O)=O)C2)O1 328602965 DMGSSVGIFJPQEM-HZSPNIEDSA-N 392.474 -0.092 0 50 GBAA NC(=O)[C@H]1CCS(=O)(=O)C12CN(C(=O)c1ccc(O[C@@H]3CCOC3)cc1)C2 2325775924 GSLGBGFTFQZZPH-HUUCEWRRSA-N 394.449 -0.031 0 50 GBAA COCCN1C[C@]23C=C[C@H](O2)[C@@H](C(=O)N(C)CCc2noc(C)n2)[C@H]3C1=O 77436666 ARQLUDNDOYUSRT-OGIUKLMXSA-N 376.413 -0.193 0 50 GBAA COC1CCN(S(=O)(=O)N2CCC[C@@H]2CNC(=O)c2cnn(C)c2)CC1 919437770 TVZIERTUNGPLES-CQSZACIVSA-N 385.490 -0.030 0 50 GBAA CCNC(=O)CN1CCN(c2cc([C@@H]3CCOC3)nc(NCCO)n2)CC1 426486043 VDAYRDAUZCPRLX-CQSZACIVSA-N 378.477 -0.357 0 50 GBAA Cc1cccc(N(CC(=O)N(C)[C@H]2CS(=O)(=O)C[C@@H]2O)S(C)(=O)=O)c1 1615698142 SVEQIBUJEHTRBH-KBPBESRZSA-N 390.483 -0.623 0 50 GBAA CN1C[C@H](NC(=O)c2cc(-n3cnnn3)n[nH]2)c2sccc2S1(=O)=O 1857679237 ZQUKIMYXMKTPDF-QMMMGPOBSA-N 380.415 -0.448 0 50 GBAA O=C([C@H]1[C@@H]2CC[C@H]1CN2C(=O)CCc1cc(O)no1)N1CCS(=O)(=O)CC1 1857708134 HFYCHLDCAGEHGO-DETPVDSQSA-N 397.453 -0.193 0 50 GBAA CN(C)c1ccc(C(=O)NC[C@@H](O)CNC(=O)[C@@H]2CCCN2C(N)=O)cc1 2325861655 WLNSJNWGHCTURL-CABCVRRESA-N 377.445 -0.497 0 50 GBAA CCC(=O)N1CCN(C(=O)c2ccn(CC)c(=O)c2)[C@H]2CS(=O)(=O)C[C@H]21 72439412 VXDFBGWJTRBCKS-KGLIPLIRSA-N 381.454 -0.272 0 50 GBAA COC(=O)c1cc(NC(=O)N2CCNC(=O)[C@H]2CCO)cc(C(=O)OC)c1 299759003 GNWXARWWHLIJHM-CYBMUJFWSA-N 379.369 -0.026 0 50 GBAA Nc1nc(CCC(=O)N2CCC(CNC(=O)Cn3cnnn3)CC2)cs1 952860299 LJLBZLQGYPLOGJ-UHFFFAOYSA-N 378.462 -0.301 0 50 GBAA Cc1cn(CC(=O)N2CCCN(C(=O)Cc3cccnc3)CC2)c(=O)nc1O 1529184744 GOPYDRXBSFXKTM-UHFFFAOYSA-N 385.424 -0.044 0 50 GBAA COCc1cc(CNC(=O)[C@@]23CCCN(S(C)(=O)=O)[C@H]2CN(C)CC3)[nH]n1 1857689225 JVNWWXDCQIUJLU-DOTOQJQBSA-N 399.517 -0.082 0 50 GBAA N=c1[nH]c(=N[C@H]2C[C@H]3COc4ccccc4S(=O)(=O)N3C2)c2nc[nH]c2[nH]1 1857710540 CFZLRZHGMDCLFZ-UWVGGRQHSA-N 387.425 -0.177 0 50 GBAA CN(C)C(=O)N1CCn2nc(CNC(=O)CN3CC[C@@H](N(C)C)C3)cc2C1 91793350 ONFXNZXLEKLHIX-OAHLLOKOSA-N 377.493 -0.368 0 50 GBAA Cc1[nH]c2ccnn2c(=O)c1CC(=O)N[C@@H]1CCN(CCN2CCOCC2)C1 1322901815 ADSCOBYWBHTNDU-OAHLLOKOSA-N 388.472 -0.604 0 50 GBAA O=C1NC(=O)/C(=C/C(=O)N2CCN(C(=O)/C=C3\SC(=O)NC3=O)CC2)S1 12343595 FTJDEVYIOVPHCJ-SFECMWDFSA-N 396.406 -0.609 0 50 GBAA CCCN1C[C@H](NC(=O)CCn2ccc(=O)[nH]c2=O)C[C@H]1C(=O)NC(C)C 95517752 RVRGBXFQXSLXIO-KGLIPLIRSA-N 379.461 -0.580 0 50 GBAA CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)c1cnn(-c3ccccc3)n1)C2 170604627 NBCDXIKABOYFLT-UHFFFAOYSA-N 396.411 -0.630 0 50 GBAA Cn1ncc2c(N)nc(N3C[C@@H]4CN(CCCn5cccn5)C[C@@]4(CO)C3)nc21 1772808912 FJIWXVCJYIGMEC-LIRRHRJNSA-N 397.487 -0.037 0 50 GBAA CCN(C)CC(=O)N1CCN(C(=O)c2ccccn2)[C@@H]2CS(=O)(=O)C[C@@H]21 77487128 NTUCVOLULRZCJB-LSDHHAIUSA-N 380.470 -0.517 0 50 GBAA CS(=O)(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)[C@@H]2C[C@H]2c2cccnc2)CCO1 328607760 WZAPWKRGNYIJLU-SOUVJXGZSA-N 397.453 -0.241 0 50 GBAA COCCN1CCC[C@@]2(CCN(C(=O)Cn3cc(C)c(O)nc3=O)C2)C1=O 426544663 HCVRRYCSVPZIPJ-SFHVURJKSA-N 378.429 -0.255 0 50 GBAA CC[C@H](NC(C)=O)C(=O)N1CC[C@H](n2cc(CN3C[C@@H](O)CCC3=O)nn2)C1 1875315416 UHWKYBMUZFLLCY-JYJNAYRXSA-N 392.460 -0.551 0 50 GBAA Cn1nnnc1[C@@H]1CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)CCO1 2356158187 YXXTVILPJPARPF-ZDUSSCGKSA-N 398.420 -0.285 0 50 GBAA CN1CC(=O)N2CCN(Cc3nc(-c4ccc(C(=O)O)cc4)no3)C[C@H]2C1=O 67975029 AGNOFCMKFGKRDQ-ZDUSSCGKSA-N 385.380 -0.080 0 50 GBAA CC(=O)N1CCC(C(=O)N2CC[C@@H](NC(=O)c3cc(C)on3)[C@H](O)C2)CC1 299755574 FTLYZKNYJVFINF-GDBMZVCRSA-N 378.429 -0.067 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)Cn1ncc2ccccc2c1=O 1704300429 VHAUOVDXHIJNTA-DZGCQCFKSA-N 394.453 -0.581 0 50 GBAA CN(C)CC(=O)NCC[C@@H]1COCCN1C(=O)Cn1c(=O)oc2ccccc21 1857672141 MDBXJVHPAHRNRV-CQSZACIVSA-N 390.440 -0.110 0 50 GBAA CNC(=O)c1cc(S(=O)(=O)N2C[C@H]3COC[C@@H](C2)C(=O)N3C)ccc1OC 1875250907 AIGOQUGMQUBRFX-NEPJUHHUSA-N 397.453 -0.468 0 50 GBAA CCN1CC[C@@H](NC(=O)C[C@@H]2CN(Cc3nnn(C)n3)C3(CCC3)CO2)C1=O 2325785176 HHLUIURAQCMPNG-ZIAGYGMSSA-N 391.476 -0.539 0 50 GBAA CN1CCN(C(=O)[C@H]2CCCN(C3CCN(C(=O)CCC(N)=O)CC3)C2)CC1 71771481 CYKAFCNARCQIAL-INIZCTEOSA-N 393.532 -0.271 0 50 GBAA O=C(Cn1cnnn1)N1CCC2(CCC[C@H]2NS(=O)(=O)N2CCCC2)CC1 1857728447 BPTMUGVCGZFAQF-CQSZACIVSA-N 397.505 -0.235 0 50 GBAA COc1ccc(CN2C(=O)N[C@H](CC(=O)N[C@H]3CCS(=O)(=O)C3)C2=O)cc1 223222865 CJPQMPGPWYVDJM-GXTWGEPZSA-N 395.437 -0.191 0 50 GBAA CS(=O)(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)Cc2ccccc2F)CCO1 262990985 VNNUKCQIIPNUST-ZDUSSCGKSA-N 388.417 -0.058 0 50 GBAA NS(=O)(=O)c1cc(Br)cc(C(=O)N[C@@H]2COC[C@H]2O)c1F 888097024 VXLALCUGUBBVAI-HTQZYQBOSA-N 383.195 -0.275 0 50 GBAA Cc1cc(S(=O)(=O)N[C@H]2C[C@H]3CO[C@@H](CC(=O)N(C)C)CN3C2)n(C)n1 1857720517 XWHTZOWSJQZPNY-IHRRRGAJSA-N 385.490 -0.673 0 50 GBAA CNS(=O)(=O)CCNC(=O)C[C@@H]1COc2ccc(C(=O)N(C)C)cc2N1C 71753798 ACJAQMAGKBUTRG-CYBMUJFWSA-N 398.485 -0.359 0 50 GBAA Cc1noc(C)c1CC(=O)N1CCO[C@@H](CN(CC(=O)O)S(C)(=O)=O)C1 435706919 UKDLNSTVSDFUGY-GFCCVEGCSA-N 389.430 -0.592 0 50 GBAA CNC(=O)c1noc(CN2C[C@@H]3CN(C(=O)C4CCOCC4)C[C@]3(CO)C2)n1 1772707253 MLJMAFQATWOKCG-ACJLOTCBSA-N 393.444 -0.892 0 50 GBAA O=C(N[C@@H]1C[C@H](C(=O)NCCc2cnc[nH]2)C[C@H]1O)c1cccn2cnnc12 1940196108 LDGFWRRDIIVHSV-NILFDRSVSA-N 383.412 -0.319 0 50 GBAA COCCN1CCC[C@@]2(CCN(C(=O)Cc3c(C)[nH]c(=O)[nH]c3=O)C2)C1=O 91270423 RQNOZKBSEHFTQV-SFHVURJKSA-N 378.429 -0.598 0 50 GBAA CS(=O)(=O)C[C@H](O)c1cc2n(n1)CCN(Cc1nc3ncccn3n1)C2 220156840 AISQOKXWIBZXIF-ZDUSSCGKSA-N 377.430 -0.585 0 50 GBAA O=S(=O)(CCCF)NCCN1CCN(S(=O)(=O)CCCF)CC1 225436263 RDFLFMQJVPWIQV-UHFFFAOYSA-N 377.479 -0.428 0 50 GBAA NC(=O)Cn1cc(C[C@H]2NC(=O)N(CCCOc3ccc(F)cc3)C2=O)nn1 275349512 SWTWJJGPNKNAIF-CQSZACIVSA-N 390.375 -0.166 0 50 GBAA O=C(C[C@@H]1NC(=O)N(c2ccc(F)cc2)C1=O)N1CCNS(=O)(=O)CC1 1875317999 JGFZESHQIQUHCZ-LBPRGKRZSA-N 384.389 -0.598 0 50 GBAA CN1CCN(CCNC(=O)[C@@H]2C[C@@H](O)[C@H](NC(=O)c3cccn3C)C2)C1=O 1940195642 UNYNJPLPIZJPMC-GZBFAFLISA-N 377.445 -0.622 0 50 GBAA COc1ccc(CNC(=O)N2CC[C@@H]3OCCN(C)[C@@H]3C2)cc1S(N)(=O)=O 461681450 MBCMUSQZMGWQSW-KGLIPLIRSA-N 398.485 -0.043 0 50 GBAA Cn1nc2n(c1=O)C[C@@H](C(=O)N1[C@H]3CC[C@@H]1[C@@H]1CN(S(C)(=O)=O)C[C@@H]13)CC2 1857699685 ZONMMUBDQWZJPS-PDWCTOEPSA-N 395.485 -0.975 0 50 GBAA COCC(=O)N[C@@H]1CN(C(=O)CCc2c(C)nc3ncnn3c2C)CC[C@@H]1O 1857700281 QJFDFYDBQKPXTG-CABCVRRESA-N 390.444 -0.602 0 50 GBAA COc1nc(C(=O)N[C@H]2C[C@H]3COc4ccccc4S(=O)(=O)N3C2)nn1C 2100539475 KBUYUKPKFSKPMO-QWRGUYRKSA-N 393.425 -0.222 0 50 GBAA CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OC)[C@H](C)CC 36378545 XGWSRLSPWIEMLQ-QTVXIADOSA-N 397.472 -0.025 0 50 GBAA Cn1c(=O)[nH]cc(CC(=O)N2C[C@H]3CC[C@@H]2CN(C2CCOCC2)C3)c1=O 91781721 BPYYYHVMPJIOOM-XJKSGUPXSA-N 376.457 -0.282 0 50 GBAA COc1ccc2c(c1)OCCNC(=O)CN(S(C)(=O)=O)CCCNC2=O 1857713732 LPHTYNSFZYXCCN-UHFFFAOYSA-N 385.442 -0.415 0 50 GBAA Cc1noc(C2CCC(NC(=O)C(=O)NCCN3CCCS3(=O)=O)CC2)n1 2325733645 BXTLTMDKGWQJCM-UHFFFAOYSA-N 399.473 -0.328 0 50 GBAA CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCO[C@H](c4nn[nH]n4)C3)cc21 2356140008 QAVRFXJPPLPHHY-AWEZNQCLSA-N 394.413 -0.293 0 50 GBAA CN1CCN(c2nccc(N3CCN[C@@H]4CS(=O)(=O)C[C@@H]43)n2)CC1(C)C 248149745 SVUJCFALZFGVRE-KGLIPLIRSA-N 380.518 -0.418 0 50 GBAA CCCNC(=O)CN(C)C(=O)Cn1cnc2c(nnn2-c2ccccc2)c1=O 299627041 KOIYGCVXSLRXLX-UHFFFAOYSA-N 383.412 -0.038 0 50 GBAA CC(C)C1=NO[C@@H](C(=O)N2CCCN(S(=O)(=O)N3CCOCC3)CC2)C1 952991075 ZQSPSYDZVWPWFT-OAHLLOKOSA-N 388.490 -0.101 0 50 GBAA COC(=O)[C@]1(CO)N[C@H](c2ccc(-n3cccn3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 65463569 GTFBPTGDOKBKCI-DEXNDLTESA-N 384.392 -0.348 0 50 GBAA Cn1ccc(C(=O)N2CCN(C(=O)c3ccccn3)[C@@H]3CS(=O)(=O)C[C@@H]32)n1 77423848 VNCMCUDBDCXUSW-CABCVRRESA-N 389.437 -0.421 0 50 GBAA COC(=O)CNC(=O)CNC(=O)[C@H]1CSCCN1C(=O)OC(C)(C)C 238881686 AYRFYVPTEAZWEX-SNVBAGLBSA-N 375.447 -0.256 0 50 GBAA CNC(=O)c1cccc(S(=O)(=O)N[C@H]2C[C@H](c3nnc(CO)n3C)C2)c1 244673540 HQWKEUXDFZCTFV-HAQNSBGRSA-N 379.442 -0.109 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(CCCOc2ccc(C(N)=O)cc2)C[C@@H]1O 1529172030 DFFRRNKMBOJXNC-HOCLYGCPSA-N 385.486 -0.262 0 50 GBAA Cc1cc(S(=O)(=O)NCCNC(=O)CSc2n[nH]c(=O)[nH]2)c(C)s1 288380789 YBNPOLLOWGQVME-UHFFFAOYSA-N 391.500 -0.037 0 50 GBAA CN(CC(=O)NCCc1nc(-c2cccnc2)no1)[C@@H]1CCS(=O)(=O)C1 670449206 FWMSSYHCBLBTHC-CYBMUJFWSA-N 379.442 -0.091 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2cn(-c3ccccc3)nn2)C[C@H]1O 1529172289 CCIFZLTZDWFDJU-SWLSCSKDSA-N 379.442 -0.408 0 50 GBAA CN1CCn2nc(C(=O)N3CCN(c4ncccc4C(N)=O)CC3)cc2C1=O 1857675279 QOAGPBVJSUGMJR-UHFFFAOYSA-N 383.412 -0.575 0 50 GBAA CS(=O)(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)[C@H]2C[C@H]2c2cccnc2)CCO1 328607758 WZAPWKRGNYIJLU-KKUMJFAQSA-N 397.453 -0.241 0 50 GBAA O=C1C[C@@H](C(=O)N2CCOC[C@H]2CNC(=O)c2cnn(CCF)c2)CCN1 1775990388 GJQBUKWFOXLPGC-GXTWGEPZSA-N 381.408 -0.664 0 50 GBAA CC1=NC(=O)C2(CCN(S(=O)(=O)CC[C@H]3CCS(=O)(=O)C3)CC2)N1 1857702969 KQVMPLMDKDNJFG-GFCCVEGCSA-N 377.488 -0.476 0 50 GBAA Cc1cn(CC(=O)N[C@@H]2COCC[C@@H]2OCc2cscn2)c(=O)[nH]c1=O 223583273 RJAOQLQZUZQLMG-OLZOCXBDSA-N 380.426 -0.208 0 50 GBAA CS(=O)(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)[C@@H](O)c2ccccc2)CCO1 263413884 JLUCMHCAGKCLSP-ZFWWWQNUSA-N 386.426 -0.706 0 50 GBAA Cn1nnnc1SCCNc1cc([C@H]2CCOC2)nc(N2CC(O)C2)n1 426380300 FGGGCJPVBMPYSW-JTQLQIEISA-N 378.462 -0.111 0 50 GBAA CC(C)(C(=O)O)c1cnc(N2C[C@H](CO)[C@@H](CO)C2)nc1N1CCOCC1 1565506596 IXLBMCUVOHTEDP-CHWSQXEVSA-N 380.445 -0.288 0 50 GBAA CC(=O)NCC(=O)N[C@]1(C)CCOC2(CCN(Cc3cnn(C)c3)CC2)[C@H]1O 1772708986 LDJXIOZCYYLKDJ-ZWKOTPCHSA-N 393.488 -0.453 0 50 GBAA CNS(=O)(=O)CCN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)COCc1ccccc1 1857683024 PLJILCUDGHDVFN-HOTGVXAUSA-N 395.481 -0.046 0 50 GBAA Cn1c(=O)[nH]c(=O)c2c1nc(NCCO)n2C[C@@H](O)COc1ccccc1 8585654 QKEPJQSOFJAIEG-LLVKDONJSA-N 375.385 -0.733 0 50 GBAA biogenic O=S1(=O)C[C@@H]2[C@H](C1)NCCN2c1ccnc(N2C[C@@H]3CC[C@H](C2)[C@@H]3O)n1 102573230 RWIHXTRCYXESIC-OJKRMQCYSA-N 379.486 -0.741 0 50 GBAA O=C(O)CNc1ncc(CN2C[C@H]3COCC[C@@]3(O)[C@@H]3COCC[C@@H]32)cn1 299769753 PRWMAWWNHHXEAX-KRXQYRFLSA-N 378.429 -0.039 0 50 GBAA O=C1CCCc2cn(nn2)CCOc2ccc(cc2)CC(=O)N2C[C@@H](O)[C@@H](C2)N1 1704344452 NVYUZCAYKAVPRT-QZTJIDSGSA-N 399.451 -0.076 0 50 GBAA O=C(Cn1nnnc1CN1CCOCC1)NCC[C@H]1COc2ccccc2O1 20776633 IYUJSPMOLXLCRU-AWEZNQCLSA-N 388.428 -0.148 0 50 GBAA COc1cccc(CN2CCC[C@](O)(CN3CCNC(=O)C3)C2=O)c1OC 67983110 CZIACFCITFOXAU-IBGZPJMESA-N 377.441 -0.011 0 50 GBAA COc1ccc(C(=O)NCCNC(=O)N2CC[C@@]3(C2)NC(=O)N(C)C3=O)cc1 269684599 NMPQLTPBYAQCAY-SFHVURJKSA-N 389.412 -0.239 0 50 GBAA CN(C)[C@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3ccc(-n4cnnn4)cc3)C[C@@H]12 1857701890 WXTOQQDHHSLLNM-KKUMJFAQSA-N 376.442 -0.539 0 50 GBAA COCCc1noc(CNC(=O)[C@@H]2CC(=O)N(c3nnc(COC)s3)C2)n1 1857716886 FQDKLTVEEOMCCN-SECBINFHSA-N 396.429 -0.074 0 50 GBAA O=C(CN1CCOCC1)N[C@@H]1C[C@H](C(=O)NC2Cc3ccccc3C2)C[C@H]1O 1940197189 XYLVVYSYOOACTG-QXAKKESOSA-N 387.480 -0.142 0 50 GBAA Cn1c(N2CC[C@H](O)C2)nc2cc(C(=O)NCc3noc(C(N)=O)n3)ccc21 95381394 RRRHEIOTIPARBN-JTQLQIEISA-N 385.384 -0.444 0 50 GBAA CCCn1cnnc1CNc1nccc(N2CCN[C@@H]3CS(=O)(=O)C[C@@H]32)n1 1073301056 VXNHWFRWQNCICR-OLZOCXBDSA-N 392.489 -0.335 0 50 GBAA COCCn1nnc([C@@H]2CN(C(=O)Cn3c(C)cc(C)nc3=O)CCO2)n1 1875243619 PDBQFMXMQZVUPK-ZDUSSCGKSA-N 377.405 -0.907 0 50 GBAA CC(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 22046468 OVPIZHVSWNOZMN-LYYZXLFJSA-N 389.357 -0.794 0 50 GBAA biogenic COc1ccccc1C(=O)N1CCO[C@H](CN(CC(=O)O)S(C)(=O)=O)C1 262957046 PNCJVBHRBWALMX-LBPRGKRZSA-N 386.426 -0.118 0 50 GBAA Cn1c(N2CC[C@H](O)C2)nc2cc(C(=O)N[C@H]3CO[C@@H]4[C@@H](O)CO[C@H]34)ccc21 1940195056 KHDQOKPVMVMJLB-LKPRIIMKSA-N 388.424 -0.599 0 50 GBAA Cc1[nH]cnc1C(=O)N1CCN(C(=O)c2ccccn2)[C@H]2CS(=O)(=O)C[C@H]21 222453761 CPKXMLUKYDULIW-UONOGXRCSA-N 389.437 -0.123 0 50 GBAA CS(=O)(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)[C@@H]2CC2(Cl)Cl)CCO1 780127258 ZEZGNYOBFNSKLY-IUCAKERBSA-N 389.257 -0.246 0 50 GBAA CC1(C(=O)N2CCC3(CC2)CN(C(=O)C[C@H]2NC(=O)NC2=O)CCO3)CC1 828297425 DVFJVAXJVDXBIU-GFCCVEGCSA-N 378.429 -0.395 0 50 GBAA CS(=O)(=O)N(CC(=O)N1CC[C@]2(CNC(=O)CO2)C1)c1cccc(F)c1 1772814083 JHOKIUSSQZNMJQ-INIZCTEOSA-N 385.417 -0.291 0 50 GBAA O=C(c1ccc(F)c(C(=O)N2CCOC[C@H](O)C2)c1)N1CCOC[C@H](O)C1 2325762908 YJZHMZQDSNHJIY-ZIAGYGMSSA-N 382.388 -0.508 0 50 GBAA COCC(=O)N1CC[C@@H](NC(=O)COCc2nc3ccccc3[nH]2)[C@H](O)C1 299796833 NPLVGQYDRYZPCX-HUUCEWRRSA-N 376.413 -0.196 0 50 GBAA CS(=O)(=O)NCC(=O)N1CC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)C[C@@H]13 1857730778 XBKVGTGUNLBABC-VBQJREDUSA-N 379.438 -0.163 0 50 GBAA CN=c1[nH]c(C(=O)N[C@@H]2C[C@@H](C(=O)NCc3cnn(C)c3)CC[C@H]2O)cs1 2100483680 JUJPWYPLDLPZDJ-OUCADQQQSA-N 392.485 -0.084 0 50 GBAA CS(=O)(=O)N[C@@H]1[C@H]2OCC[C@H]2[C@H]1NC(=O)CN1CCc2ccccc2C1 1074606173 GBRZIXFMTSCQOC-RANZSIQMSA-N 379.482 -0.134 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2ccccc2-n2cncn2)C[C@@H]1O 1704353333 NFMXSXWERPCDQT-WFASDCNBSA-N 379.442 -0.408 0 50 GBAA Cn1cc(N2CCN(CC(=O)N3CCC[C@H]4CNCC[C@@H]43)S2(=O)=O)cn1 2325787489 CBWPUUABJZHQIL-ZFWWWQNUSA-N 382.490 -0.613 0 50 GBAA CC(C)CC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1C(=O)N(C)C[C@H]1CN(C)CCO1 2332238030 VWXSXDUILWODEU-RBSFLKMASA-N 389.518 -0.649 0 50 GBAA Nc1nc(Cn2nnc(-c3ccc4c(c3)OCO4)n2)nc(N2CCOCC2)n1 1446246 CUEWTYCEMBWKIX-UHFFFAOYSA-N 383.372 -0.279 0 50 GBAA Cn1c(N2CCOCC2)nc2cc(C(=O)NCCNS(C)(=O)=O)ccc21 95370934 FACXLMQWBLSSKA-UHFFFAOYSA-N 381.458 -0.311 0 50 GBAA NCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCN)C(=O)NCc1ccccc1 201394582 CTUFKZFWHRPQEC-HOTGVXAUSA-N 375.473 -0.524 0 50 GBAA O=S1(=O)CC[C@H]2CN(c3ncnc4c3ncn4C[C@H](O)[C@H]3CCCO3)C[C@H]21 888097810 POCOLBPILMNKFH-IGQOVBAYSA-N 393.469 -0.011 0 50 GBAA Cn1c(O)nnc1CCNC(=O)[C@@]12CCCCN1C[C@@H](NC(=O)C1CC1)C2 1857689655 JAMLJXQIZIZXPD-UGSOOPFHSA-N 376.461 -0.297 0 50 GBAA COc1ccc([C@H]2NC(=O)CO[C@@H]2C(=O)NCCc2nncn2C)cc1OC 2356150833 BIWCEAOOHYZFHD-SJORKVTESA-N 389.412 -0.253 0 50 GBAA CN1CCN([C@@H]2CCN(c3nccc(N4CCC(O)CC4)n3)C[C@H]2O)CC1 71774442 LCVGIPKPYUEHGA-IAGOWNOFSA-N 376.505 -0.375 0 50 GBAA Cn1nc2n(c1=O)C[C@@H](C(=O)N1CCC3(CC1)NCC(C)(C)CNC3=O)CC2 1800410324 PLNPNPVBAQZKHU-ZDUSSCGKSA-N 390.488 -0.749 0 50 GBAA CNC(=O)[C@@H]1CCS(=O)(=O)C12CN(C(=O)c1ccc(-n3ccnn3)cc1)C2 1875395531 DCQOERADGAERJI-AWEZNQCLSA-N 389.437 -0.357 0 50 GBAA Cn1cc(N2CCN(CC(=O)N3CCC[C@@H]4CNCC[C@@H]43)S2(=O)=O)cn1 2325787487 CBWPUUABJZHQIL-HIFRSBDPSA-N 382.490 -0.613 0 50 GBAA CCN1Cc2nc(OC)c(CNC(=O)C3CC4(C3)NC(=O)NC4=O)cc2C1=O 71479631 DUYFBIYBKCIXLV-UHFFFAOYSA-N 387.396 -0.330 0 50 GBAA Cc1cc2[nH]cc(C(=O)N3C[C@@H](NS(C)(=O)=O)[C@H](C(C)C)C3)c(=O)n2n1 102843993 TZBMHBCDBHJSNQ-QWHCGFSZSA-N 381.458 -0.023 0 50 GBAA Cc1nc(S(=O)(=O)NCC(=O)N2CCO[C@](C)(c3cnn(C)c3)C2)cn1C 329971717 VSOVUPKZVRAPPC-INIZCTEOSA-N 396.473 -0.485 0 50 GBAA O=C(Cn1cnnn1)N1CCN(C(=O)NCc2ccnc(-n3ccnc3)c2)CC1 363208477 UNAAYCVVFWQUDA-UHFFFAOYSA-N 396.415 -0.692 0 50 GBAA Cn1cc(S(=O)(=O)N2CCC[C@H](OCc3ccccn3)C2)c(=O)n(C)c1=O 952972095 WJDCIBUTZUJUHX-AWEZNQCLSA-N 394.453 -0.151 0 50 GBAA CN(CC(=O)N1C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C1)Cc1ccc(F)cc1 1529141987 VQJRGZXLQYWVEP-GOEBONIOSA-N 387.477 -0.032 0 50 GBAA CC(C)Cc1cc(C(=O)N2C[C@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)nc(O)n1 1616076092 YLMOROFPGKXAEF-RISCZKNCSA-N 386.474 -0.295 0 50 GBAA CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N(C)C)CC2)cc1 2709723 IFLMJJBQMNOMKE-UHFFFAOYSA-N 390.487 -0.242 0 50 GBAA COCCNS(=O)(=O)c1ccc(NC(=O)CCn2ccc(=O)[nH]c2=O)cc1 170576303 BPXUYMVPZQYHFZ-UHFFFAOYSA-N 396.425 -0.510 0 50 GBAA O=C(NCC(=O)N1CCC[C@H](CNC(=O)[C@@H]2CCCN2)C1)c1ncccc1O 495576825 KBUGKWVSPSFDJE-KGLIPLIRSA-N 389.456 -0.376 0 50 GBAA CC(C)C1=NO[C@H](C(=O)N2CCCN(S(=O)(=O)N3CCOCC3)CC2)C1 952991073 ZQSPSYDZVWPWFT-HNNXBMFYSA-N 388.490 -0.101 0 50 GBAA O=C(Cn1nnnc1CN1CCOCC1)N1CCN(c2ccccc2)C(=O)C1 14959616 YFLTUMRJNRZYMN-UHFFFAOYSA-N 385.428 -0.619 0 50 GBAA COCCNC(=O)c1ccc2c(c1)N(C)[C@H](CC(=O)N(C)CC(N)=O)CO2 71661932 TXDCGIKGEJPGFV-CYBMUJFWSA-N 378.429 -0.406 0 50 GBAA COCCCN1CC2(CCN(C(=O)[C@H](C)NS(C)(=O)=O)CC2)CC1=O 95375031 AJVYPSMZPUUAQJ-ZDUSSCGKSA-N 375.491 -0.198 0 50 GBAA COC(=O)C[C@@H](NC(=O)CNS(=O)(=O)c1ccc(C)cc1C)C(=O)OC 55253337 LDDWOXAAVNMYRL-GFCCVEGCSA-N 386.426 -0.197 0 50 GBAA Cc1cn(CC(=O)N2C[C@@H]3c4ccccc4OC[C@]3(C(=O)O)C2)c(=O)[nH]c1=O 95521652 XPFQVKPLMWFNEP-BFUOFWGJSA-N 385.376 -0.066 0 50 GBAA CNC(=O)[C@@H]1C[C@@H](NC(=O)CO)CN1C(=O)CCC(=O)c1ccc(F)cc1 96149291 KNUYSHGXLLTOMX-KGLIPLIRSA-N 379.388 -0.387 0 50 GBAA NC(=O)c1cn(C2CN(C(=O)[C@H]3CCCN3C(=O)Cc3ccccc3)C2)nn1 378547888 JKTAMOVQXSNTKD-MRXNPFEDSA-N 382.424 -0.006 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)Cn2c(=O)oc3ccccc32)C[C@@H]1O 1704356578 ZUUAFELIKWGJIZ-AAEUAGOBSA-N 383.426 -0.695 0 50 GBAA Cc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CCNC(=O)[C@@H](C)O 77406634 LRCMMIPAKABHOO-GFCCVEGCSA-N 396.469 -0.137 0 50 GBAA CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O 5224501 POOQFLLMEIHRRF-OXGONZEZSA-N 375.374 -0.321 0 50 GBAA in-vitro Cn1c(C(=O)N[C@@H]2CCOC[C@H]2OCc2cscn2)cc(=O)n(C)c1=O 218880273 DEKUKZPBDLLSFO-DGCLKSJQSA-N 380.426 -0.355 0 50 GBAA O=C(C[C@H]1NC(=O)N(CCc2cccc(F)c2)C1=O)N[C@H]1CCS(=O)(=O)C1 223239698 LHGFTVAFCHPNKU-UONOGXRCSA-N 397.428 -0.018 0 50 GBAA CN(C)S(=O)(=O)C[C@H]1CN(C(=O)c2cccc(S(C)(=O)=O)c2)C[C@@H]1O 1616070762 XLKNZEDZWFRLBZ-OCCSQVGLSA-N 390.483 -0.586 0 50 GBAA Cc1cc(N2CCCN(C(=O)C[C@@H]3C(=O)N(C)C(=O)N3C)CC2)nc(N)n1 1772804032 DCZOEYRYYKFUHJ-GFCCVEGCSA-N 375.433 -0.312 0 50 GBAA Cc1c(C(=O)N[C@H]2C[C@H](C(=O)NC3CCS(=O)(=O)CC3)C[C@@H]2O)cnn1C 2100483968 VOAHFSDRSDKIGC-CQDKDKBSSA-N 398.485 -0.709 0 50 GBAA Cc1cc(C(=O)N2C[C@H](O)[C@H](CS(=O)(=O)N(C)C)C2)c2c(C)nn(C)c2n1 2100539791 YTSQWBMHJOXHRK-JSGCOSHPSA-N 395.485 -0.091 0 50 GBAA O=C(C1CC1)N1C[C@H]2CNC[C@@]2(C(=O)N2CCN(C3CCOCC3)CC2)C1 65403782 SKSHRKZGTAOYOF-OXQOHEQNSA-N 376.501 -0.232 0 50 GBAA O=C1C[C@@H](C(=O)N2CCCN(C(=O)Cn3cnnn3)CC2)C2(CCCC2)O1 1772710901 XEXZMKSHTOGUQE-ZDUSSCGKSA-N 376.417 -0.390 0 50 GBAA CCC(=O)N[C@H]1CS(=O)(=O)C[C@H]1NC(=O)c1cn(-c2ccccc2)nn1 1772817652 SWXHBXRUCBBBQQ-UONOGXRCSA-N 377.426 -0.311 0 50 GBAA COc1ccc(S(N)(=O)=O)cc1C(=O)N1C[C@@H](O)[C@H](Cc2cnccn2)C1 1875251179 POYJPSBHZVMPTF-IAQYHMDHSA-N 392.437 -0.192 0 50 GBAA Cn1nnnc1SCCNc1cc([C@@H]2CCOC2)nc(N2CC(O)C2)n1 426380310 FGGGCJPVBMPYSW-SNVBAGLBSA-N 378.462 -0.111 0 50 GBAA CC(C)NS(=O)(=O)N1CCN(C(=O)c2ccc3[nH]c(=O)n(C)c3c2)CC1 297322717 JBHJJETYPMRMCV-UHFFFAOYSA-N 381.458 -0.133 0 50 GBAA Cn1ncnc1CCNC(=O)[C@H]1CC[C@@H](O)[C@H](NC(=O)Cc2cc[nH]n2)C1 2100473748 XHVGQAISOSWXPO-IACUBPJLSA-N 375.433 -0.915 0 50 GBAA Cc1oc(C(=O)N[C@@H]2CCCN(C(=O)[C@H](O)C3CC3)C2)cc1S(N)(=O)=O 2325826823 NHKNZRKGVRZZEM-BXUZGUMPSA-N 385.442 -0.273 0 50 GBAA COCCCN1CC2(CCN(C(=O)Cn3nc(O)ccc3=O)CC2)CC1=O 95391203 FRLBWEZKXBJBON-UHFFFAOYSA-N 378.429 -0.174 0 50 GBAA COCCn1cc2c(n1)[C@H](NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)CCC2 371648025 VZEMIBSAZVXHFM-GFCCVEGCSA-N 397.457 -0.717 0 50 GBAA COc1ccc(CNC(=O)N2CC[C@@H]3OCCN(C)[C@H]3C2)cc1S(N)(=O)=O 461681449 MBCMUSQZMGWQSW-KBPBESRZSA-N 398.485 -0.043 0 50 GBAA O=C(Nc1ccc(-n2cncn2)nc1)C(=O)N1C[C@H]2CS(=O)(=O)C[C@H]2C1 1875321284 BRJJUKRHWLFCQY-PHIMTYICSA-N 376.398 -0.896 0 50 GBAA COc1ccccc1-n1cc(CN2CCN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]3C2)cn1 14746689 VUDCJQZFDLUSKZ-QBIMZIAESA-N 399.451 -0.227 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(C2CCN(C(=O)c3ccncc3)CC2)C[C@@H]1O 1857710339 RVMUDJIUUUZWDZ-RDJZCZTQSA-N 396.513 -0.130 0 50 GBAA COc1ccc([C@H]2[C@H](CO)OCCN2C(=O)CN2CCNC(=O)C2)cc1OC 2356158392 ZZWYVZSUJRHKFR-LPHOPBHVSA-N 393.440 -0.604 0 50 GBAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCNC(=O)C2)c(OC)c1 72154015 ZOUDSRORNXFYOB-HNNXBMFYSA-N 390.440 -0.647 0 50 GBAA CCCSCC(=O)N1CCN(C(=O)CN(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21 82125357 WTLGOANTWJLIKV-OLZOCXBDSA-N 377.532 -0.472 0 50 GBAA C[C@H](O)[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@H]12 253383230 KUMWGWASVPOGJW-JXOVZIGASA-N 385.420 -0.033 0 50 GBAA CCC(CO)(CO)NC(=O)C[C@H]1C(=O)NCCN1C1Cc2ccccc2C1 72151230 XFBUVQZENDBHBG-KRWDZBQOSA-N 375.469 -0.406 0 50 GBAA Cn1nc(C(=O)N2CCCN(S(=O)(=O)N3CCOCC3)CC2)nc1Cl 1857686673 BPBCEHGDTLSEER-UHFFFAOYSA-N 392.869 -0.807 0 50 GBAA CCNC(=O)[C@@H]1C[C@H](NC(=O)c2cccn(C)c2=O)CN1C1CCOCC1 97323874 PERORIPGOYEDOF-BBRMVZONSA-N 376.457 -0.127 0 50 GBAA CCc1nccn1CCC(=O)N1C[C@@H]2CN(C(=O)CNC(C)=O)C[C@]2(CO)C1 1772710299 UFQRWQMREKUTQR-BEFAXECRSA-N 391.472 -0.749 0 50 GBAA COCCc1nc(CNC(=O)[C@@H]2CC(=O)N(c3nnc(COC)s3)C2)no1 1857722388 UQWRYVVZOXROBR-SECBINFHSA-N 396.429 -0.074 0 50 GBAA COCC(=O)N1CCN(C(=O)CCn2cc(C)cn2)[C@H]2CS(=O)(=O)C[C@H]21 77440971 IAOPYPUXQBRIKL-UONOGXRCSA-N 384.458 -0.936 0 50 GBAA O=C(Cn1ccc(O)nc1=O)N[C@H]1C2CN3CCN(C2)CC1(c1ccccc1)C3 827861041 XXVXECLLGHCDCH-RNFHDMOYSA-N 395.463 -0.367 0 50 GBAA Cc1[nH]nc(CN2C[C@H]3[C@H](NC(=O)CN(C)C)CS(=O)(=O)[C@H]3C2)c1Cl 1857687101 KRVUJEWBDUFHTG-UHTWSYAYSA-N 389.909 -0.353 0 50 GBAA CCNC(=O)[C@@H]1C[C@H](NC(=O)c2cn(C)c(=O)[nH]c2=O)CN1CC=C(C)C 95511109 HEMJNAYPKLPFAE-JSGCOSHPSA-N 377.445 -0.651 0 50 GBAA CN1C[C@@H](NC(=O)c2cc(-n3cnnn3)n[nH]2)c2sccc2S1(=O)=O 1857679236 ZQUKIMYXMKTPDF-MRVPVSSYSA-N 380.415 -0.448 0 50 GBAA CN(CCc1cn[nH]c1)c1nccc(N2CCN[C@H]3CS(=O)(=O)C[C@H]32)n1 77341040 ZIYJVNKLCOBCOM-UONOGXRCSA-N 377.474 -0.546 0 50 GBAA CCN1CCN(C(=O)c2ccc3c(c2)NC(=O)CN3)[C@H]2CS(=O)(=O)C[C@H]21 77487797 BOIUSUZHNKPMKW-CABCVRRESA-N 378.454 -0.006 0 50 GBAA Cc1ccc(Cn2c(N(CCO)CCO)nc3c2c(=O)n(C)c(=O)n3C)cc1 170624315 HCDZZXWUISIUMS-UHFFFAOYSA-N 387.440 -0.419 0 50 GBAA O=C(CN1CCN(c2ncccn2)CC1)N1C[C@@H](O)[C@H](Cc2cnccn2)C1 1704356213 DJZYHDNFOZZSOF-NVXWUHKLSA-N 383.456 -0.549 0 50 GBAA OC[C@]12CN(Cc3cnc(N4CCOCC4)nc3)C[C@H]1CN(Cc1cc[nH]n1)C2 1772712396 MBHKVINBXKWZDN-FXAWDEMLSA-N 399.499 -0.037 0 50 GBAA O=C1CC[C@@H](N2C(=O)c3cccc(NCC(=O)N4CCCCN4)c3C2=O)C(=O)N1 2325896673 DGRQAERZPJCPHL-CYBMUJFWSA-N 399.407 -0.373 0 50 GBAA C[C@H](NC(=O)COc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O)C(=O)O 2325897497 YBIRMIUPZMDLND-JOYOIKCWSA-N 389.364 -0.584 0 50 GBAA COCCCN1C(=O)CC[C@H]2CN(C(=O)c3cn(C)c(=O)[nH]c3=O)CC[C@H]21 72421606 VEYBQALJHJILRG-GXTWGEPZSA-N 378.429 -0.437 0 50 GBAA Cc1n[nH]c(SCC(=O)N2C[C@H]3CC[C@@H]2CN(S(=O)(=O)N(C)C)C3)n1 95361232 IQSSQQKQRVVFBY-NWDGAFQWSA-N 388.519 -0.066 0 50 GBAA Cn1cc(CN[C@@H]2CCN(c3cc(=O)n(C)c(=O)n3C)C2)c(-c2ccnn2C)n1 1875398055 ZCEXAKPYSKDNEN-CQSZACIVSA-N 398.471 -0.414 0 50 GBAA NS(=O)(=O)c1cccc(NC(=O)NCCS(=O)(=O)N2CCCC2)c1 95502397 CJXQEYYBYZWRME-UHFFFAOYSA-N 376.460 -0.119 0 50 GBAA NCCN1C[C@]23CC[C@H](O2)[C@H](C(=O)NCCCc2csc(N)n2)[C@@H]3C1=O 670449442 XEPWYODQOLBOPR-JRATXPSKSA-N 379.486 -0.261 0 50 GBAA CC(C)(C)C(=O)NCCC(=O)NC[C@@]1(C)CN(C(=O)C2(C(N)=O)CC2)CCO1 1775990986 GXFIJKOYBCHHTP-SFHVURJKSA-N 396.488 -0.462 0 50 GBAA Cc1nc2c(c(=NCCN(C)C)[nH]1)CC[C@@]21CCCN(C(=O)Cn2cnnn2)C1 1875249379 ZWKHFZZTNKLRPS-LJQANCHMSA-N 399.503 -0.326 0 50 GBAA COCCN1C[C@@H](C(=O)NCCN2CCN(c3ncccn3)CC2)CC1=O 496598879 LFUVYUIUJMGCAD-HNNXBMFYSA-N 376.461 -0.790 0 50 GBAA COc1ccc(N2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)cn1 1857675129 LMXQUJGJHYIBCK-ZDUSSCGKSA-N 375.472 -0.271 0 50 GBAA Cc1cnc(N2CCCN(S(=O)(=O)N3CCOCC3)CC2)nc1N(C)C 1704300020 XLGPWGSXGFAPKG-UHFFFAOYSA-N 384.506 -0.060 0 50 GBAA O=C(c1cnn[nH]1)N1CC[C@]2(C1)CN(S(=O)(=O)C1CCOCC1)CCO2 1857691707 AAPRMBXKRLQASE-HNNXBMFYSA-N 385.446 -0.770 0 50 GBAA COCCn1nnc([C@H]2CN(C(=O)Cn3c(=O)oc4ccccc43)CCO2)n1 1857719958 XPNALIOAWJNVLV-CQSZACIVSA-N 388.384 -0.173 0 50 GBAA CCS(=O)(=O)N1CCN(C(=O)[C@H]2CC(=O)N(c3nnc(C)s3)C2)CC1 1857735657 FTXWTGODZREDBG-NSHDSACASA-N 387.487 -0.307 0 50 GBAA O=C1CC(C(=O)NC[C@@H](O)CNC(=O)c2cc(F)cc(Cl)c2)CC(=O)N1 2325850531 ASXQIZWHHMZPQI-LBPRGKRZSA-N 385.779 -0.261 0 50 GBAA Cc1nc(CCC(=O)N2CCN(C(=O)N(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)n[nH]1 77355668 AOZVXBNNZAVNCE-NWDGAFQWSA-N 384.462 -0.963 0 50 GBAA CN(C[C@@H]1C[C@H](F)CN1Cc1cnn(C)c1)S(=O)(=O)N1CCOCC1 329040585 DJAWCXAPWIOECQ-GJZGRUSLSA-N 375.470 -0.159 0 50 GBAA CO[C@H]1C[C@@H](CN(C)C)N(c2cc(N(C)CC(=O)N3CCOCC3)ncn2)C1 864697076 JWJMPVOMHVVDSU-HOTGVXAUSA-N 392.504 -0.073 0 50 GBAA COC(=O)c1sccc1S(=O)(=O)N1CCN2C(=O)CN(C)C(=O)[C@@H]2C1 65393651 PIEABNMHAPRZJP-VIFPVBQESA-N 387.439 -0.792 0 50 GBAA CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)O 95535614 KQRHTCDQWJLLME-FQUUOJAGSA-N 386.493 -0.015 0 50 GBAA CC(=O)O[C@@H]1C(=O)O[C@@H]2[C@@H]1O[C@@H](n1cnc3ncnc(O)c31)[C@H]2OC(C)=O 253529582 LQPLXQGQINRMSB-ADADXYTCSA-N 378.297 -0.782 0 50 GBAA NS(=O)(=O)CCCC(=O)N1CC[C@](Cc2ccccc2)(C(=O)O)[C@H](O)C1 1704342839 FPZHGQNTLTVJPY-RHSMWYFYSA-N 384.454 -0.038 0 50 GBAA CS(=O)(=O)NCC(=O)N[C@H]1CC[C@H](C(=O)NCc2ccccc2)C[C@@H]1O 1875247272 IJGDWTJQMAKMLA-KKUMJFAQSA-N 383.470 -0.502 0 50 GBAA CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)COc1ccc3nncn3n1)C2 95509582 ANOFXSHAPGRVKD-NWDGAFQWSA-N 380.430 -0.615 0 50 GBAA CC(=O)OCCCS(=O)(=O)N1CCN(CC(=O)N2CCCCC2)CC1 225658799 AZTDHIFUURIQIV-UHFFFAOYSA-N 375.491 -0.101 0 50 GBAA CN(C)S(=O)(=O)C[C@H]1CN(C(=O)c2ccc(-n3cnnc3)cc2)C[C@@H]1O 1616084903 UYVVKOKXOJAIKL-HIFRSBDPSA-N 379.442 -0.408 0 50 GBAA CCn1cccc1C(=O)N1CCC(O)(CNC(=O)[C@@H]2CC(=O)NC(=O)N2)CC1 1775992677 UMHUTQYWJJODRZ-LBPRGKRZSA-N 391.428 -0.811 0 50 GBAA O=C(Cc1cccc(O)c1)N[C@@H]1C[C@H](C(=O)N2CCS(=O)(=O)CC2)C[C@H]1O 2100483868 VDAPOWKSVGCRKP-NUEKZKHPSA-N 396.465 -0.553 0 50 GBAA Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NC[C@H](c1ccccc1)N1CCOCC1 19933361 OXFDNXLOTSDTAL-CQSZACIVSA-N 394.453 -0.277 0 50 GBAA Cn1c(C(=O)N2CCN(Cc3ccoc3)[C@H](CCO)C2)cc(=O)n(C)c1=O 95499703 GZOKMOYVPKPXBH-CQSZACIVSA-N 376.413 -0.614 0 50 GBAA CC(C)C[C@@H](NC(=O)CCc1nc2c(O)nc(=O)n(C)c2nc1O)C(=O)O 253630356 QDMIMIOOSYQZEK-SECBINFHSA-N 379.373 -0.317 0 50 GBAA Cc1ccc(N(CC(=O)N[C@H]2CS(=O)(=O)C[C@@H]2O)S(C)(=O)=O)cc1 1565531435 RBBUQRBZKQUTSQ-STQMWFEESA-N 376.456 -0.965 0 50 GBAA CCC(=O)N1CCN(S(=O)(=O)c2c(C)noc2C)[C@H]2CS(=O)(=O)C[C@H]21 95501582 SNGSTHOCPMEKIY-NEPJUHHUSA-N 391.471 -0.300 0 50 GBAA CS(=O)(=O)N1CCC(NC(=O)[C@@H]2CC(=O)N(Cc3ccncc3)C2)CC1 95510110 DJJHLWIRJBDXHU-CQSZACIVSA-N 380.470 -0.030 0 50 GBAA O=C(c1ccccn1)N1CCN(C(=O)Cn2cccn2)[C@H]2CS(=O)(=O)C[C@H]21 97570885 ASWCJJCXWQEATR-LSDHHAIUSA-N 389.437 -0.572 0 50 GBAA C[C@@H](NC(=O)c1cc2ccccc2c(=O)n1C)C(=O)N1CCS(=O)(=O)CC1 285414476 VEWXAOJDEMWZAL-GFCCVEGCSA-N 391.449 -0.086 0 50 GBAA O=C1CC[C@@H](C(=O)N[C@@H]2CCN(C(=O)CSc3ccccc3O)C[C@H]2O)N1 2325878676 YAXJPKAXDOQSSL-MBNYWOFBSA-N 393.465 -0.159 0 50 GBAA CN1C(=O)C[C@@H](NS(=O)(=O)c2ccc(NS(C)(=O)=O)cc2F)C1=O 225830366 CNIHBXBBKHRBKB-SECBINFHSA-N 379.391 -0.767 0 50 GBAA Cc1ccc(N2CCN(C(=O)NCc3cc(=O)n(C)c(=O)n3C)CC2=O)cc1 1875365096 FVGCKOZLWJSPMI-UHFFFAOYSA-N 385.424 -0.049 0 50 GBAA C[C@H](C(=O)N(C)C)S(=O)(=O)N1CCNC(=O)[C@H]1Cc1nc2ccccc2o1 225548728 YHTZMRUNZIMPFP-DGCLKSJQSA-N 394.453 -0.023 0 50 GBAA NCCOCCC(=O)Nc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 2325898886 BPIOJEJPTHUJLY-CYBMUJFWSA-N 388.380 -0.608 0 50 GBAA CN1C[C@@H](C(=O)N[C@@H]2CC3(CN(C(=O)C4=CCOCC4)C3)n3ccnc32)CC1=O 2332237805 MGQACSFMSUHSHU-LSDHHAIUSA-N 399.451 -0.193 0 50 GBAA CC(C)c1nc(CCN(C)C(=O)Cn2nnnc2CN2CCOCC2)no1 95508761 ZYJNYILRMJDNLS-UHFFFAOYSA-N 378.437 -0.287 0 50 GBAA COCC(=O)N1C[C@H]2CN(C(=O)c3cn(-c4ccccc4)nn3)C[C@@]2(C(=O)O)C1 1565514188 JPZAXQXYBCGNLT-DJJJIMSYSA-N 399.407 -0.101 0 50 GBAA CCn1nc(CO)c2c1CCN(S(=O)(=O)CC[C@H]1CCS(=O)(=O)C1)C2 1857684969 LXFKCNZLGYKAEJ-GFCCVEGCSA-N 391.515 -0.092 0 50 GBAA O=S(=O)(N1CCC(N2CCOCC2)CC1)N1CCN(CC(F)F)CC1 1875290425 DWJOYEVBXNTKDE-UHFFFAOYSA-N 382.477 -0.090 0 50 GBAA CC(=O)O[C@@H]1[C@@H](n2ncc(=O)[nH]c2=S)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O 1800210 WWNGRXMBPRJWRM-XEZLXBQYSA-N 387.370 -0.375 0 50 GBAA biogenic NC(=O)[C@H]1CCCN(CCCNC(=O)c2cc(S(N)(=O)=O)ccc2F)C1 798323311 VFMOSQUISKOSHV-NSHDSACASA-N 386.449 -0.210 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(CC(=O)N2CCOc3ccccc32)C[C@@H]1O 1529167291 IHFSEZXCNKNMJK-ZFWWWQNUSA-N 383.470 -0.404 0 50 GBAA CCc1nnc(N2C[C@H](C(=O)N3CCC(O)(C(=O)OC)CC3)CC2=O)s1 1857717084 JJRORIPEUYPUNU-SNVBAGLBSA-N 382.442 -0.020 0 50 GBAA COC(=O)[C@]1(C)N[C@H](c2cccnc2N2CCOCC2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 65407592 NEHSQHKKDCXNRB-QGDIXAPHSA-N 388.424 -0.275 0 50 GBAA CS(=O)(=O)N1CC[C@H]1c1nnc(N2CCNC(=O)C2)n1Cc1ccccc1 952895635 ZBSGJUHBPYAYTN-AWEZNQCLSA-N 390.469 -0.031 0 50 GBAA O=C(N[C@H]1CCN(c2cnccn2)C[C@@H]1O)c1ccc(Cn2cnnn2)cc1 1565515521 SCIGNMKWAVXRTK-HOTGVXAUSA-N 380.412 -0.119 0 50 GBAA CCn1cnnc1CCNC(=O)[C@H]1CC[C@H](N=c2cc[nH]c(=N)[nH]2)[C@@H](OC)C1 1857690377 JKEQJYGSLPVNNU-IHRRRGAJSA-N 388.476 -0.123 0 50 GBAA COCCNC(=O)c1ccc2c(c1)N(C)[C@H](CC(=O)NCC(=O)N(C)C)CO2 71753638 FNUKSKQLNXBLEG-CQSZACIVSA-N 392.456 -0.146 0 50 GBAA O=C(N[C@H]1CCCN(C(=O)C2CC2)C1)c1cn(CCN2CCNCC2)nn1 77406790 DXSRYHVGYGABLR-HNNXBMFYSA-N 375.477 -0.686 0 50 GBAA COCC(=O)N1CCN(C(=O)CN(C)c2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21 95510611 LYWWAKBXXTVEFX-JKSUJKDBSA-N 395.481 -0.394 0 50 GBAA O=C(N[C@@H]1CCN(c2cnccn2)C[C@H]1O)c1ccc(Cn2cnnn2)cc1 244811421 SCIGNMKWAVXRTK-HZPDHXFCSA-N 380.412 -0.119 0 50 GBAA CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)N)C(=O)O 4533808 KQRHTCDQWJLLME-RQJABVFESA-N 386.493 -0.015 0 50 GBAA COCCNC(=O)[C@@H]1CCCN(C2CCN(C(=O)Cn3cncn3)CC2)C1 71479668 OTTKGEYAKYAOGU-OAHLLOKOSA-N 378.477 -0.256 0 50 GBAA COCCN1CCN(C(=O)c2ncc(F)cc2F)[C@H]2CS(=O)(=O)C[C@H]21 82097575 DOQWZAWDDMCKJP-OLZOCXBDSA-N 375.397 -0.070 0 50 GBAA CS(=O)(=O)N1CCN(C(=O)CCc2cccnc2)[C@@H]2CS(=O)(=O)C[C@@H]21 212480151 UWZLKCBLDCQILD-KGLIPLIRSA-N 387.483 -0.716 0 50 GBAA O=C(c1ccon1)N1CCN(C(=O)c2ccccn2)[C@H]2CS(=O)(=O)C[C@H]21 220307484 QNQPOBFHSAYBBA-UONOGXRCSA-N 376.394 -0.167 0 50 GBAA CCN1CCC[C@H](N2CC(NC(=O)c3cccn(CCOC)c3=O)C2)C1=O 2325783289 KWLUZHCJKFMKMK-INIZCTEOSA-N 376.457 -0.080 0 50 GBAA CC(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 12359960 OVPIZHVSWNOZMN-DGADGQDISA-N 389.357 -0.794 0 50 GBAA biogenic O=C(Cn1ncnn1)N1CCC(N2CCC[C@@H](C(=O)N3CCCC3)C2)CC1 71479717 AOSRZKGXPMBZBS-OAHLLOKOSA-N 375.477 -0.002 0 50 GBAA NCCN1C[C@]23CC[C@H](O2)[C@H](C(=O)NCc2nc(-c4ccccn4)no2)[C@@H]3C1=O 670453397 JLCVNBQDQHWGKM-FIIQBIKZSA-N 398.423 -0.288 0 50 GBAA Cn1ccnc1[C@]1(CNC(=O)c2ccc(-c3cn[nH]c3)cn2)NC(=O)NC1=O 1775985564 VTUFBELFOGKXMO-KRWDZBQOSA-N 380.368 -0.330 0 50 GBAA O=C(COc1ccccc1)N[C@@H]1C[C@H](C(=O)N2CC3(CNC(=O)N3)C2)C[C@H]1O 1875241920 HLJQGGPVFKITFR-NWANDNLSSA-N 388.424 -0.785 0 50 GBAA Cc1noc(C)c1CN1C[C@@H]2CN(C(=O)CN3CC(=O)NC3=O)C[C@]2(CO)C1 1772815857 AFQQIMXFSGWGBL-ACJLOTCBSA-N 391.428 -0.904 0 50 GBAA CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 3861047 LPTITAGPBXDDGR-LYYZXLFJSA-N 390.341 -0.367 0 50 GBAA biogenic,in-vitro CCn1cnnc1CN(C)C(=O)[C@H]1[C@@H]2C=C[C@@]3(CN(CCOC)C(=O)[C@H]13)O2 77356540 UCBUAWNKPLNWQO-OWCBBSPXSA-N 375.429 -0.315 0 50 GBAA CNC(=O)c1ccc(S(=O)(=O)N2CCN(C[C@@H](O)CN(C)C)CC2)cc1 1506401524 SNJIPLKOBGQCQH-HNNXBMFYSA-N 384.502 -0.725 0 50 GBAA O=C(c1n[nH]c(-n2cnnc2)n1)N1CC[C@@H](O)[C@@](CO)(Cc2ccccc2)C1 2100537752 UAPUCZGCSIFUJW-KDOFPFPSSA-N 383.412 -0.186 0 50 GBAA CC(=O)N1CCOC2(CCS(=O)(=NC(=O)c3cncn(C)c3=O)CC2)C1 2325785181 IKLIQXDFTZJSFD-UHFFFAOYSA-N 382.442 -0.200 0 50 GBAA CN(C)CC(=O)N1CCN(C(=O)Cc2ccncc2)[C@H]2CS(=O)(=O)C[C@H]21 82106657 VFRFVKGNBBVTIU-LSDHHAIUSA-N 380.470 -0.978 0 50 GBAA COc1ccc(C(=O)OC[C@@H]2O[C@H](n3ccc(N)nc3=O)[C@H](O)[C@H]2O)cc1 257357086 LYHXESJFGZDRJV-MHEUCROKSA-N 377.353 -0.690 0 50 GBAA COCCC(=O)N[C@@H]1CC[C@H](NC(=O)CN2CCN(c3ncccn3)CC2)C1 1857692469 GCNMSMZZZOLOKP-CVEARBPZSA-N 390.488 -0.211 0 50 GBAA CC1(C)NC(=O)N(CC(=O)N2C[C@@H](O)[C@]3(C2)[C@H](c2ccccc2)[C@H]3CO)C1=O 1857723965 FFEDRADXQQWFFE-NOAAKOMESA-N 387.436 -0.088 0 50 GBAA NC(=O)CCNC(=O)Nc1cccc(NC(=O)c2cnn3c2C(=O)NCC3)c1 2325862660 BVMMMCMXWLASQO-UHFFFAOYSA-N 385.384 -0.124 0 50 GBAA O=C(CCCn1ccnc1)N1CCN(c2ncccn2)[C@H]2CS(=O)(=O)C[C@H]21 1565528304 YWJDRRRVNKBZIG-CABCVRRESA-N 390.469 -0.032 0 50 GBAA Cc1ccc(S(N)(=O)=O)cc1C(=O)N[C@H]1C[C@H]2CO[C@@H](CCO)CN2C1 1857715044 YSMWYIIJTHPODQ-IHRRRGAJSA-N 383.470 -0.404 0 50 GBAA Cn1cnnc1CCNS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCNC2)cc1 92097624 BFBRRRPNJJUCEB-CYBMUJFWSA-N 378.458 -0.572 0 50 GBAA COCCn1nnnc1[C@@H]1CN(C(=O)CCn2c(C)cccc2=O)CCO1 97217369 GVQGPFFOGLVSHW-AWEZNQCLSA-N 376.417 -0.220 0 50 GBAA COc1cccc(C(=O)N2CCN3C(=O)[C@@H](Cc4cnc[nH]4)NC(=O)[C@@H]3C2)c1 216313521 RSDVFFRLQHXVRN-CVEARBPZSA-N 383.408 -0.188 0 50 GBAA CS(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1cccc(-n2cccn2)c1 1775982676 NTLSOTVIPQWRHU-ZIAGYGMSSA-N 398.466 -0.683 0 50 GBAA Cn1ncnc1CCNS(=O)(=O)c1cccc(C(=O)N[C@@H]2CCNC2)c1 215256927 GDEAYVNDCIDJLC-CYBMUJFWSA-N 378.458 -0.572 0 50 GBAA Cc1cc(=NC(=O)COc2cn(C)c(C)cc2=O)n([C@H]2CCS(=O)(=O)C2)[nH]1 334159214 FUMBGJCDJNHKTC-ZDUSSCGKSA-N 394.453 -0.002 0 50 GBAA Cc1nn(CCO)c(C)c1CN[C@@H]1CCN(c2cc(=O)n(C)c(=O)n2C)C1 1875397614 HFLFLODOECSULE-CQSZACIVSA-N 376.461 -0.742 0 50 GBAA COc1cc(C(=O)N2CCN(C(=O)N(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)ccn1 77470441 WIZYDRUTHFFOLN-QWHCGFSZSA-N 382.442 -0.305 0 50 GBAA Cc1cc(=NC(=O)COc2cn(C)c(C)cc2=O)n([C@@H]2CCS(=O)(=O)C2)[nH]1 334159213 FUMBGJCDJNHKTC-CYBMUJFWSA-N 394.453 -0.002 0 50 GBAA CCC(=O)NCc1cc2n(n1)CCN(C(=O)C[C@@H]1C(=O)N(C)C(=O)N1C)C2 426563236 INSOLYIOZAPOFC-CYBMUJFWSA-N 376.417 -0.466 0 50 GBAA CCc1nnc(N2C[C@@H](C(=O)N3CCN(CC(=O)OC)C(=O)C3)CC2=O)s1 1875241830 WQKIBFLCNVWBFI-JTQLQIEISA-N 395.441 -0.703 0 50 GBAA Cc1nc(N2CCc3nc(C(=O)N4C[C@@H]5OCCN(C)[C@H]5C4)cn3CC2)no1 2100556157 FVQYFAHMXVOKGQ-GJZGRUSLSA-N 387.444 -0.208 0 50 GBAA COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NC(CO)CO)c(C)c1C 72143462 OIYYYGBZAKOHHC-MRXNPFEDSA-N 379.457 -0.528 0 50 GBAA Cn1c(=O)n(C)c2cc(S(=O)(=O)N3C[C@@H]4CCOC[C@]4(C(=O)O)C3)ccc21 1857669145 MOFVPTCRPXAZLV-APPDUMDISA-N 395.437 -0.011 0 50 GBAA COCCn1nnc([C@@H]2CN(C(=O)CCc3c(C)nc(O)nc3C)CCO2)n1 1857722693 NXSBJSIXFFDWDD-AWEZNQCLSA-N 391.432 -0.035 0 50 GBAA CO[C@H](Cc1ccc(F)cc1)CS(=O)(=O)N1CCNS(=O)(=O)CC1 1875297848 FYQQLFIEJFKMHE-CQSZACIVSA-N 380.463 -0.052 0 50 GBAA Cc1ccn(CC(=O)N[C@@H]2C[C@H](C(=O)NCc3cn4ccncc4n3)C[C@H]2O)n1 2100556495 BVSNUVMJVMHUPI-NUEKZKHPSA-N 397.439 -0.194 0 50 GBAA CC(=O)O[C@@H]1CN(C(=O)[C@@H]2CCC(=O)N2)C[C@@H]1n1cc(-c2cnn(C)c2)nn1 2325872895 QZARIWNOOATGQV-AEGPPILISA-N 387.400 -0.728 0 50 GBAA O=C1NCCN(Cc2ccc(F)c(F)c2)[C@H]1CC(=O)N1CCN(CCO)CC1 11661282 AEZICPWQKBIRRS-KRWDZBQOSA-N 396.438 -0.208 0 50 GBAA CC(C)c1cc(C(=O)NC[C@H]2CN(S(C)(=O)=O)CCO2)nc2ncnn12 215720901 DBOGWBOJZDCBFI-NSHDSACASA-N 382.446 -0.362 0 50 GBAA Cn1nc(Br)c2c(=O)n(CC(=O)N3CC[C@@H](C(=O)O)C3)cnc21 269207974 UUSXLGUVYYARHV-SSDOTTSWSA-N 384.190 -0.174 0 50 GBAA O=C(CN1CCCCCC1)N1CCCN(S(=O)(=O)N2CCOCC2)CC1 952983726 VMMLHMQDARDNCY-UHFFFAOYSA-N 388.534 -0.026 0 50 GBAA CN(C)S(=O)(=O)N1CC[C@@]2(O)CCN(c3ncnc4[nH]cnc34)C[C@H]2C1 1073389334 CRMHMKUQISFQPO-NHYWBVRUSA-N 381.462 -0.578 0 50 GBAA CS(=O)(=O)N1CC[C@]2(O)CCN(C(=O)c3cn4cccnc4n3)C[C@@H]2C1 95384266 XTOYTTKCPNHJDJ-MLGOLLRUSA-N 379.442 -0.412 0 50 GBAA CS(=O)(=O)N[C@@H]1[C@@H](NC(=O)c2cc(=O)[nH]c3ccccc23)[C@H]2CCO[C@H]21 220607835 STNFNYPZBZPTTH-CXOGBFNASA-N 377.422 -0.037 0 50 GBAA CCCCNc1cc(N2CCN(C(=O)C(=O)N3CCOCC3)CC2)nc(N)n1 225537549 WSHVCPDZTRZDTK-UHFFFAOYSA-N 391.476 -0.222 0 50 GBAA Cc1cnccc1N1CCCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC1 952970267 KEJDHSNXBYJFEL-UHFFFAOYSA-N 393.469 -0.312 0 50 GBAA CN(C)C1=NC2(CCN(C(=O)Cn3cnc4ccsc4c3=O)CC2)C(=O)N1 426730304 DNQQGRFCXQCHRX-UHFFFAOYSA-N 388.453 -0.133 0 50 GBAA CN(CC(=O)N1CCCN(C(=O)c2ncc[nH]c2=O)CC1)Cc1ccncc1 1529196707 DZLOXTJUFBFLGX-UHFFFAOYSA-N 384.440 -0.029 0 50 GBAA NCC(=O)N1CCC2(CC1)OCCc1cc(C(=O)N[C@H]3CCNC3=O)sc12 1857689357 OBSBLERMGPYDMG-LBPRGKRZSA-N 392.481 -0.285 0 50 GBAA CNC(=O)c1noc(CNC(=O)[C@H]2OCC(=O)N[C@@H]2c2ccccc2Cl)n1 2356146475 IAHXLMSPNRUIAV-OLZOCXBDSA-N 393.787 -0.045 0 50 GBAA C[C@@H]1CN(C(=O)[C@@H]2CC(=O)N(c3cccc(S(N)(=O)=O)c3)C2)C[C@@H](C)N1 299740148 WHHWESDWKJTJQH-JHJVBQTASA-N 380.470 -0.104 0 50 GBAA COC(=O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)[C@H](C)O 239038417 DDKHWCHYMJONPA-VHRBIJSZSA-N 381.385 -0.805 0 50 GBAA COCc1nc(O)cc([C@H]2C[C@H](NC(=O)Cc3cnc(O)n(C)c3=O)C2)n1 253535302 QYMZLHKOGHIBNT-HOMQSWHASA-N 375.385 -0.267 0 50 GBAA CN1C(=O)N(C)C(=O)C2(Oc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccccc2)C1=O 263584791 ARYOTFKSFUYFEY-LBPRGKRZSA-N 398.375 -0.603 0 50 GBAA biogenic COC(=O)c1cc(O)cc(C(=O)N2C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C2)c1 1529172815 ISFFEISEJWQFLV-GXTWGEPZSA-N 386.426 -0.497 0 50 GBAA CSCC[C@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)O)[C@@H](C)O)CC1 252460197 CMQGJWCUDPASHH-XGFWRYKXSA-N 389.518 -0.060 0 50 GBAA biogenic COCCN1CC[C@H](NC(=O)C(=O)NC[C@@]2(c3cnn(C)c3)CCCO2)C1 930010413 SZEWQQAADNFGCA-MAUKXSAKSA-N 379.461 -0.621 0 50 GBAA COC[C@H](C)OC[C@H](O)CN1CCc2nnc(N3CCN(C)CC3)cc2C1 952895601 XYXKCJYWSDIMMH-DOTOQJQBSA-N 379.505 -0.001 0 50 GBAA CN1CCN(C[C@@H](O)COc2ccc(CN3CCC(O)(CO)CC3)cc2)CC1 95522713 CFAKGZVVJGOMCC-LJQANCHMSA-N 393.528 -0.007 0 50 GBAA COCCOCC(=O)N1C[C@H]2CN(C(=O)c3cncc(F)c3)C[C@]2(CO)C1 1772708861 LFYWJFHVNWKBRS-KSSFIOAISA-N 381.404 -0.223 0 50 GBAA O=C(O)CCNC(=O)COc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O 2325896847 IQNQDIBBQYOBAO-GFCCVEGCSA-N 389.364 -0.583 0 50 GBAA C[C@@H]1OCC[C@@]1(O)Cn1cnc2c(N3CC(OCC(=O)N(C)C)C3)ncnc21 888097759 OFPNPNVDOYUZFR-KPZWWZAWSA-N 390.444 -0.340 0 50 GBAA CCn1ncnc1CN1CCC2(CC1)OCC[C@@](C)(NC(=O)COC)[C@@H]2O 1704309011 VEAJEFWCLJVHEE-DLBZAZTESA-N 381.477 -0.065 0 50 GBAA COc1ccccc1S(=O)(=O)N[C@@H]1COC[C@H]1CS(=O)(=O)N(C)C 1704339959 RULRSNMVSSCHER-NWDGAFQWSA-N 378.472 -0.120 0 50 GBAA O=C(N[C@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3cc4ncccn4n3)C[C@@H]12)C1CC1 1857692165 QZWABDPREVRHMW-UBHSHLNASA-N 389.437 -0.507 0 50 GBAA Cn1ccnc1CN1CC[C@@]2(C1)CN(C(=O)c1cc(-n3cnnn3)n[nH]1)CCO2 1857694442 OQZJJESUFAHNML-QGZVFWFLSA-N 398.431 -0.764 0 50 GBAA CN1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 22683778 RJPDUSOHVVLOFL-UHFFFAOYSA-N 383.470 -0.140 0 50 GBAA NC(=O)Cc1nc([C@@H]2CCS(=O)(=O)C2)n(-c2ccc3c(c2)OCCO3)n1 96180727 HTGXNYMHSSYJRJ-SNVBAGLBSA-N 378.410 -0.032 0 50 GBAA Cc1nn[nH]c1C(=O)N1CCC[C@@]2(C(=O)N3CCOCC3)CCN(C)C[C@H]12 1857694984 OBOOJJDVCISDLF-KBXCAEBGSA-N 376.461 -0.102 0 50 GBAA COCCn1nnc([C@H]2CN(C(=O)c3nc4nc(C)cc(C)n4n3)CCO2)n1 2100482566 IUEOCGYMNYCLLT-GFCCVEGCSA-N 387.404 -0.412 0 50 GBAA O=C1[C@H]2CN(Cc3cnn(-c4ccc(F)cc4)c3)CCN2C(=O)[C@@H]2C[C@@H](O)CN12 14750217 WDLWZMUPDZOHPR-FGTMMUONSA-N 399.426 0.000 0 50 GBAA COCCN1CCN(c2ncnc3c2ncn3CC2(CO)COC2)CC1=O 888097932 UNMFPYUUQPUAQC-UHFFFAOYSA-N 376.417 -0.870 0 50 GBAA O=C(Cn1ccc(=O)cc1)N1C[C@H]2CN(CCCn3cccn3)C[C@@]2(CO)C1 1772809985 BPSNOLGMANILNC-XLIONFOSSA-N 385.468 -0.112 0 50 GBAA Cc1c(C(=O)N2C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C2)cnn1-c1ccccn1 1857721062 XTPCXUASSUTKKK-DZGCQCFKSA-N 393.469 -0.100 0 50 GBAA CCn1cnnc1CN(C)C(=O)[C@@H]1[C@@H]2C=C[C@@]3(CN(CCOC)C(=O)[C@H]13)O2 77356538 UCBUAWNKPLNWQO-OGIUKLMXSA-N 375.429 -0.315 0 50 GBAA COCCN(C)CC(=O)N1CCC2(CC1)c1nc[nH]c1CCN2C(=O)COC 95498318 RNORBYPMVJALRT-UHFFFAOYSA-N 393.488 -0.163 0 50 GBAA Cc1nc(S(=O)(=O)N2CCC[C@H](CNC(=O)CN3CCOC3=O)C2)cn1C 952861809 KWTGNSUDAJIZAK-CYBMUJFWSA-N 399.473 -0.302 0 50 GBAA CC(C)(O)CCc1cccc(C(=O)N(CCO)[C@@H]2CS(=O)(=O)C[C@H]2O)c1 72473845 QDYOAOCJFAFCJD-HZPDHXFCSA-N 385.482 -0.018 0 50 GBAA CN1CCN(C[C@@H]2CN(C(=O)c3nc(N)nc4c3CCCC4)C[C@@H]2CO)CC1 95376991 HLHSYBQYKDRVQJ-HUUCEWRRSA-N 388.516 -0.135 0 50 GBAA CCn1cnnc1CCNC(=O)[C@@H]1C[C@H](O)[C@@H](NC(=O)Cn2cccn2)C1 2356144122 KDFIPZCDAYLVJW-IHRRRGAJSA-N 375.433 -0.891 0 50 GBAA Cc1n[nH]c(SCC(=O)N2CC[C@@H](NC(=O)c3ccccn3)[C@H](O)C2)n1 77521017 UXGTWAJWGZFNON-DGCLKSJQSA-N 376.442 -0.008 0 50 GBAA O=c1oc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc2c2c1CCCC2 254854704 SJHMOBODHQGXRF-YUAHOQAQSA-N 378.377 -0.150 0 50 GBAA Cc1noc([C@@]2(O)CCN(S(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)C2)n1 275254627 HDRHQILWTISVFZ-MRXNPFEDSA-N 393.425 -0.149 0 50 GBAA C[C@H](C(=O)NC1CC1)N1CCN(C(=O)NC[C@H]2CC(=O)N(C3CC3)C2)CC1 332882890 NOGLRBLIFZBZAB-ZIAGYGMSSA-N 377.489 -0.008 0 50 GBAA Cc1ccc(CN2C[C@@H]3CN(C(=O)CN4C(=O)CNC4=O)C[C@]3(CO)C2)s1 1772805191 HLXLMPRIKIIKMS-ACJLOTCBSA-N 392.481 -0.139 0 50 GBAA COCC(=O)N[C@@H]1CS(=O)(=O)[C@H]2CN(Cc3ccc4c(c3)CCO4)C[C@@H]12 1857682346 VUYMDKFYMAYLSH-UXLLHSPISA-N 380.466 -0.019 0 50 GBAA CN1CCN(C(=O)[C@H]2CC[C@@H](O)[C@H](NC(=O)c3ccc(=O)n(C)c3)C2)CC1 1875249911 JGSDUMPYFUCFCI-NUEKZKHPSA-N 376.457 -0.581 0 50 GBAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3cnn(C)c3)[C@H]2SC1 13640338 GPRUKQBORSAWMP-QMTHXVAHSA-N 380.382 -0.665 0 50 GBAA Cc1cc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c3c(c(=O)oc2c1)CCC3 254512570 AAAACIDXVXFWLZ-QKRVRJICSA-N 378.377 -0.231 0 50 GBAA Cn1ncc2c(N)nc(N3C[C@@H]4CN(CCCn5cccn5)C[C@]4(CO)C3)nc21 1772808910 FJIWXVCJYIGMEC-IFXJQAMLSA-N 397.487 -0.037 0 50 GBAA CCN=c1ccnc(N2C[C@@H]3[C@H](CNS(=O)(=O)N(C)C)[C@H]4CC[C@]3(C2)O4)[nH]1 1857726614 ZVKLPEFNDNDGIB-ZOMKSWQUSA-N 396.517 -0.290 0 50 GBAA NCCN1C[C@]23CC[C@H](O2)[C@H](C(=O)Nc2ccc(Oc4nn[nH]n4)cc2)[C@@H]3C1=O 952976504 KSPUPNFBEVHHHW-FLTUCWPJSA-N 399.411 -0.105 0 50 GBAA CN1CCn2nc(C(=O)NCC[C@H]3CCCCN3S(C)(=O)=O)cc2C1=O 1857670311 HAVDRCQODVLQNG-GFCCVEGCSA-N 383.474 -0.097 0 50 GBAA CN(C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C(=O)C(C)(C)Oc1ccc(Cl)cc1 15773403 LGQMAXMPMGBXNE-AJNGGQMLSA-N 391.848 -0.608 0 50 GBAA Cc1cccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(C)CC2)c1 20555897 OXHDEBMCHUOMLZ-QGZVFWFLSA-N 387.484 -0.102 0 50 GBAA CCC(=O)N1CCN(C(=O)c2cn3cccnc3n2)[C@H]2CS(=O)(=O)C[C@H]21 72475207 XYYLJPLQSDJARZ-OLZOCXBDSA-N 377.426 -0.411 0 50 GBAA Cn1cnnc1C1CCN(C(=O)[C@H]2CNC[C@@H](C(=O)N3CCOCC3)C2)CC1 96138211 XDFLRDVKQJWGCT-CVEARBPZSA-N 390.488 -0.394 0 50 GBAA CS(=O)(=O)N(CC(=O)O)C[C@H]1CN(C(=O)[C@@H](O)c2ccccc2)CCO1 263413859 JLUCMHCAGKCLSP-HIFRSBDPSA-N 386.426 -0.706 0 50 GBAA Cn1cnc2c1c(=O)n(CC(=O)N1[C@H](C(=O)O)C[C@@H]3CCCC[C@H]31)c(=O)n2C 299753126 WXMYRLZZGNJOGF-TUAOUCFPSA-N 389.412 -0.322 0 50 GBAA CCN(C(=O)[C@H]1CCN(C)C(=O)C1)C1CN(C(=O)[C@H]2CCN(C)C(=O)C2)C1 330080803 JPBHPBNFJHOWQZ-KBPBESRZSA-N 378.473 -0.218 0 50 GBAA Cc1ccccc1OCC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1NS(C)(=O)=O 1772814062 HQTIGASQAONDTR-NEPJUHHUSA-N 376.456 -0.795 0 50 GBAA COC(=O)C[C@@]1(C(=O)OC)N[C@H](c2cccc(C)n2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 65417667 MZPYIJHKWCAVQG-UHQDVWGKSA-N 375.381 -0.260 0 50 GBAA COc1ccc(OC[C@H](O)CN2CCC(O)CC2)c(CN2CCNC(=O)C2)c1 95507187 HQNKNRPCPMQDKU-QGZVFWFLSA-N 393.484 -0.177 0 50 GBAA Cc1ncsc1C(=O)N1CCO[C@H](CN(CC(=O)O)S(C)(=O)=O)C1 435703678 BWRWJZJPULJRTR-JTQLQIEISA-N 377.444 -0.361 0 50 GBAA CCOC(=O)Cc1nc([C@@H](C)NC(=O)c2cc3n(n2)CCN(C)C3=O)n[nH]1 1857668283 ABTXWHFNDVXLPS-SECBINFHSA-N 375.389 -0.317 0 50 GBAA CN(C)S(=O)(=O)N1CCOC[C@H](CN2CCCN(c3ncccn3)CC2)C1 1857721943 NMYKUEIKXJMLNE-MRXNPFEDSA-N 398.533 -0.257 0 50 GBAA CNS(=O)(=O)CCNC(=O)Cn1nc(C)n(CCc2ccccc2)c1=O 77422471 NJNRFONXSGTLJE-UHFFFAOYSA-N 381.458 -0.739 0 50 GBAA COC(=O)[C@H]1C[C@]2(C(=O)OC)C[C@](C(=O)OC)(C[C@@H](C(=O)OC)C2=O)C1=O 101813007 JSXRWQPMFIVIQA-WZMYFHHUSA-N 384.337 -0.781 0 50 GBAA C[C@@H]1OCCC[C@@H]1C(=O)N(C)C[C@H](O)CN(C)C(=O)c1cccn2nnnc12 1775989568 PVDOKHAHXSFEGP-IHRRRGAJSA-N 390.444 -0.169 0 50 GBAA Cc1nc(C(=O)N2CCN(C(=O)[C@@H]3CC(=O)N[C@H](C)C3)C[C@H](O)C2)c(C)o1 2325878099 DNSMAJRWSOKQBE-SWHYSGLUSA-N 378.429 -0.149 0 50 GBAA CN1C[C@H]2CN(C(=O)[C@@H]3CS(=O)(=O)C[C@H]3NC(=O)Cc3ccoc3)C[C@H]2C1 2332237941 RNKYDUNKUAJNSD-QKPAOTATSA-N 395.481 -0.629 0 50 GBAA CSCc1noc(CNC(=O)[C@H]2CNC[C@H](C(=O)N3CCOCC3)C2)n1 91391047 BKUBVNZEDTXPBS-VXGBXAGGSA-N 383.474 -0.367 0 50 GBAA CN(C)S(=O)(=O)N1CCC(Oc2ccc(C(=O)NCC(N)=O)cc2)CC1 95506079 QYXGBBBERFCMSY-UHFFFAOYSA-N 384.458 -0.449 0 50 GBAA CNC(=O)c1cccc(CNC(=O)c2cnn(-c3cncc4nnnn34)c2)c1 1875252236 HMUFRBUECAJYFN-UHFFFAOYSA-N 377.368 -0.005 0 50 GBAA COc1ccc(CCN2C[C@@H](C(=O)NC[C@@H](O)C(=O)O)CC2=O)cc1OC 2325731136 JAFRXOYRMNVVID-QWHCGFSZSA-N 380.397 -0.344 0 50 GBAA CN(CCCc1nccn1C)C(=O)[C@H]1CNC[C@@H](C(=O)N2CCOCC2)C1 92099334 WQHYCLQYWHVRTH-CVEARBPZSA-N 377.489 -0.104 0 50 GBAA NC(=O)NCC(=O)N1CC[C@H](N2CCN(c3ccccc3F)CC2)[C@@H](O)C1 214874110 MKVQXBIUVCIYTG-HOTGVXAUSA-N 379.436 -0.422 0 50 GBAA Cc1ccn2c(C(=O)N3C[C@H]4CN(Cc5cc[nH]n5)C[C@@]4(CO)C3)nnc2n1 1857692339 ZVFGPPSFEMEOAO-ACJLOTCBSA-N 382.428 -0.278 0 50 GBAA NC(=O)CNC(=O)[C@@H]1C[C@@H](O)[C@H](NC(=O)CCc2ccc3c(c2)OCO3)C1 1940197509 VQGZVZSFBKYDJV-YNEHKIRRSA-N 377.397 -0.795 0 50 GBAA CC[C@H]1C(=O)NCCN1C(=O)c1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O 2325886871 MIUHJZVYVWNAGK-GJZGRUSLSA-N 398.419 -0.202 0 50 GBAA COCCCN1C(=O)[C@@H]2[C@H]([C@@H](C)O)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 229891479 BGYYNXORXNANIB-FVMVMODRSA-N 391.399 -0.037 0 50 GBAA COc1ccc(S(=O)(=O)N2C[C@@H](C)[C@H](CO)C2)cc1[C@@]1(C)NC(=O)NC1=O 275361819 VRJNDLUNNRURJM-VGTOOOLASA-N 397.453 -0.001 0 50 GBAA Cc1nc[nH]c1CN1CCN(C(=O)c2ncccc2O)[C@H]2CS(=O)(=O)C[C@H]21 77471284 WGOFDXHYBZZJPR-KGLIPLIRSA-N 391.453 -0.058 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)c1ccc2c(c1)OCC(=O)N2 1704300365 SIUPCKADSRGNJM-WCQYABFASA-N 383.426 -0.346 0 50 GBAA CN(C)S(=O)(=O)N1CCc2ncc(CNC(=O)c3cncn3C)cc2C1 1875250627 SMMKBMDNQMBVGK-UHFFFAOYSA-N 378.458 -0.090 0 50 GBAA CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 22059847 LPTITAGPBXDDGR-ARKGTOAJSA-N 390.341 -0.367 0 50 GBAA biogenic,in-vitro CCCCc1nc(CN2CCN(S(C)(=O)=O)[C@@H]3CS(=O)(=O)C[C@@H]32)c[nH]1 72425888 ZESXGYDONIUVJA-UONOGXRCSA-N 390.531 -0.005 0 50 GBAA CN(C)[C@@H]1CCN(CCN2CC3(CCN(C(=O)C4(N)CC4)CC3)OC2=O)C1 77319620 ULRKHZYJUKCQEG-OAHLLOKOSA-N 379.505 -0.073 0 50 GBAA CS(=O)(=O)N(CC(=O)O)C[C@H]1CN(C(=O)COCC(F)(F)F)CCO1 262931515 MEAATFQISWOASQ-SECBINFHSA-N 392.352 -0.861 0 50 GBAA CN(C)CC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)CCOc1ccccc1 1772813352 XYSWMTIBGZRLGS-HUUCEWRRSA-N 383.470 -0.585 0 50 GBAA CCc1nn(CC(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c(=O)o1 1875345815 JOETYXOQOVCWPI-UHFFFAOYSA-N 399.429 -0.463 0 50 GBAA CN(C)CCNC(=O)NCc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2 2325896429 YJPGWLDVDMXIQE-OAHLLOKOSA-N 387.440 -0.192 0 50 GBAA O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 4276239 AXLCIWWCHWWZTQ-CYBMUJFWSA-N 388.467 -0.376 0 50 GBAA COCc1cc(CN2CCN3C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]3C2)ccc1OC 14745748 LPUKETGEBMDCDY-XGWLTEMNSA-N 377.441 -0.266 0 50 GBAA CN1CCOC2(CCN(S(=O)(=O)CC[C@H]3CCS(=O)(=O)C3)CC2)C1 1772816235 LDVQVDUGHRNCOB-CQSZACIVSA-N 380.532 -0.062 0 50 GBAA CC(=O)CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@@H](N)C(=O)O)[C@@H]2SC1 1848350526 UUHQWAHKRVTDCV-UDZFHETQSA-N 399.425 -0.714 0 50 GBAA CNC(=O)[C@H]1CN(C(=O)C(=O)Nc2cc([C@H]3CCCOC3)nn2C)CCO1 1322339987 UDUMNKXBLHCQPJ-WCQYABFASA-N 379.417 -0.774 0 50 GBAA O=C1C[C@H]2[C@H](CCN2C(=O)Cn2nc3ccccc3n2)N1CCN1CCOCC1 1857692173 RIPAPKGIXNCHFS-ROUUACIJSA-N 398.467 -0.035 0 50 GBAA O=C(Cn1cccnc1=O)N1CCO[C@@H](CN2CCOCC2)[C@@H]1c1cccnc1 1857710090 HEOAJEDSKRDYTR-HKUYNNGSSA-N 399.451 -0.061 0 50 GBAA Cc1cc(-c2nc(=O)o[nH]2)cc(C(=O)NCCOCCOCCOCCO)n1 2325822237 LGBMXDPKIPJXNX-UHFFFAOYSA-N 396.400 -0.495 0 50 GBAA O[C@@H](COc1cccc(OC[C@H](O)CN2CCOCC2)c1)CN1CCOCC1 19882328 HEKXJKVSWLBHQG-QZTJIDSGSA-N 396.484 -0.170 0 50 GBAA Cn1cnc(S(=O)(=O)NC2(C(N)=O)CN(C(=O)OC(C)(C)C)C2)c1Cl 225656504 XCUWUEGZZKRHQP-UHFFFAOYSA-N 393.853 -0.173 0 50 GBAA COCCn1c(CO)nnc1[C@H]1C[C@@H](NC(=O)CN2C(=O)NC(C)(C)C2=O)C1 244601875 DTHUQYONTQQBBH-PHIMTYICSA-N 394.432 -0.891 0 50 GBAA CC(=O)NCc1cc(O[C@@H]2CCN(CC(=O)N3CCN(C)CC3)C2)ccn1 886068770 QJNXNUBGMCZTIS-GOSISDBHSA-N 375.473 -0.055 0 50 GBAA COC1(C(=O)NCCc2cnn[nH]2)CCN(C(=O)CCc2ccnn2C)CC1 1857700242 FJKBMAMTVLZHKB-UHFFFAOYSA-N 389.460 -0.163 0 50 GBAA COC(=O)CNC(=O)[C@@H]1C[C@@H](O)[C@H](NC(=O)CCc2ccc3c(c2)OCO3)C1 2100537751 TZIWGJUHWGAATI-BFHYXJOUSA-N 392.408 -0.107 0 50 GBAA O=C(Cn1cncn1)N1CCN(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]21 72410044 HMOKVLNNXKWMQE-CVEARBPZSA-N 375.454 -0.212 0 50 GBAA O=C(c1cnc2c(c1)CCCC2)N1CCN(CCO)[C@@H]2CS(=O)(=O)C[C@@H]21 95359436 CNNFMIPAQNKQIH-SJORKVTESA-N 379.482 -0.124 0 50 GBAA Cc1cc(C(=O)N2CCCN(C(=O)Cc3cnc(O)n(C)c3=O)CC2)n(C)n1 1529089987 DKMHVNQURSDXPS-UHFFFAOYSA-N 388.428 -0.555 0 50 GBAA COc1ncccc1C(=O)N1CCN(C(=O)N(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21 77375949 XLGNKDBEXCMMDE-QWHCGFSZSA-N 382.442 -0.305 0 50 GBAA COc1ccc(C(=O)N2CCN(S(C)(=O)=O)[C@@H]3CS(=O)(=O)C[C@@H]32)o1 77459337 YFMVBJTVXJGPRB-VHSXEESVSA-N 378.428 -0.829 0 50 GBAA Cn1nc2n(c1=O)C[C@H](C(=O)N1[C@H]3CC[C@@H]1[C@@H]1CN(S(C)(=O)=O)C[C@@H]13)CC2 1857699686 ZONMMUBDQWZJPS-RGDJUOJXSA-N 395.485 -0.975 0 50 GBAA Cn1cc([C@H]2OCCC[C@@H]2NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cn1 275318932 OVFDRKHPXSHHIM-WCQYABFASA-N 383.430 -0.984 0 50 GBAA O=C(O)c1ccc(O[C@@H]2COCC[C@H]2NC(=O)c2c[nH]c(=O)[nH]c2=O)cc1 222393513 HOKUDZHEZHKFGF-CHWSQXEVSA-N 375.337 -0.272 0 50 GBAA O=C(Cn1nnnc1[C@@H](c1ccccc1)N1CCOCC1)NCCc1cnn[nH]1 426498814 ZYLHWEZLVALFAF-QGZVFWFLSA-N 397.443 -0.428 0 50 GBAA O=C(N[C@@H]1CS(=O)(=O)[C@H]2CN(C3CCOCC3)C[C@@H]12)c1ccc(O)nc1 1857696298 VGKOFCYXHCXPIX-ZNMIVQPWSA-N 381.454 -0.207 0 50 GBAA CC(C)C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)O 4899610 IBMVEYRWAWIOTN-AVGNSLFASA-N 384.481 -0.817 0 50 GBAA biogenic CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3ccc(C)n3)[C@@H]2SC1 17080552 STUBRIDAXDFXEX-DOMZBBRYSA-N 394.409 -0.507 0 50 GBAA COCCCN1CC2(CCN(C(=O)Cc3c[nH]c(=O)[nH]c3=O)CC2)CC1=O 95382967 QOVNSNIKIQOQOO-UHFFFAOYSA-N 378.429 -0.517 0 50 GBAA CC(=O)N[C@H]1[C@@H](OC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 34635587 OVPIZHVSWNOZMN-LJIZCISZSA-N 389.357 -0.794 0 50 GBAA in-vitro CN1CCN(c2ncccc2CNC(=O)[C@@H]2CCc3nn(C)c(=O)n3C2)CC1 67867648 YOPFAVCMPPIJDM-OAHLLOKOSA-N 385.472 -0.393 0 50 GBAA CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](N(C)C)[C@H](OC(C)=O)[C@H]1OC(C)=O 71782971 XNVREYOKHFADTF-RBGFHDKUSA-N 375.374 -0.369 0 50 GBAA Cc1cc(C(=O)N2CCN(C(=O)C3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)nc(C)n1 77408216 XEJVPCKBUGUADA-CABCVRRESA-N 378.454 -0.047 0 50 GBAA CCn1ccc(C(=O)N2CCN(c3ncccn3)[C@@H]3CS(=O)(=O)C[C@@H]32)n1 77469849 UJGGFYHIAFJCSI-UONOGXRCSA-N 376.442 -0.179 0 50 GBAA Nc1nc(N2CCN(C(=O)Cn3ncc4ccccc4c3=O)CC2)cc(=O)[nH]1 91305496 QCEFMNUCATXUSK-UHFFFAOYSA-N 381.396 -0.589 0 50 GBAA COC[C@@H]1[C@@H](NC(=O)c2c(OC)cc(=O)n3c2CCNCC3)[C@@H]2CCO[C@@H]21 222990007 UWWCCIIKCIQVSM-CMKMFDCUSA-N 377.441 -0.218 0 50 GBAA O=C(NCc1cccc(-c2nn[nH]n2)c1)[C@@H]1CNC[C@@H](C(=O)N2CCOCC2)C1 1565526564 DYCOVBQVAIZFCX-HOTGVXAUSA-N 399.455 -0.433 0 50 GBAA Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)CN(C)C3=O)CC2)cc1 6617574 RJGAMUCVKOORTA-UHFFFAOYSA-N 394.453 -0.278 0 50 GBAA O=C(c1ccc[nH]c1=O)N1CCN(Cc2ccccn2)[C@@H]2CS(=O)(=O)C[C@@H]21 72479693 RYLVOVQTUXRERH-CVEARBPZSA-N 388.449 -0.107 0 50 GBAA CN(C)S(=O)(=O)NCc1ccnc(CNC(=O)CCCn2cncn2)c1 2100473575 FCBDOGKIKSXUGJ-UHFFFAOYSA-N 381.462 -0.334 0 50 GBAA O=C(NCc1cccnc1)[C@H]1CC[C@H]2OCCN(C(=O)Cn3cnnn3)[C@@H]2C1 2100539628 QPOZHNNVRRCIIX-ARFHVFGLSA-N 385.428 -0.219 0 50 GBAA NCC(=O)N1CCC2(CC1)OCCc1cc(C(=O)NC[C@H](O)CO)sc12 1857685139 PHTCNPPRTRPIPE-LBPRGKRZSA-N 383.470 -0.820 0 50 GBAA CN(C)C(=O)N1CCN(C(=O)Cc2ccc(O)cc2)[C@H]2CS(=O)(=O)C[C@H]21 77298815 PPZYAILAXPJFPL-LSDHHAIUSA-N 381.454 -0.074 0 50 GBAA O=C(N[C@@H]1CCNC1)c1cccc(S(=O)(=O)NCCCn2ccnn2)c1 216441781 XLBPNIZFAFTVOY-CQSZACIVSA-N 378.458 -0.262 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NS(=O)(=O)c1ccc2nc[nH]c2c1 1704306969 ZSRFRIAVJZEDFK-IINYFYTJSA-N 388.471 -0.252 0 50 GBAA COCC(=O)N1CCCNC(=O)c2ccc(OC)cc2OCCNC(=O)C1 1857711796 MRPDOOZZUWTEIJ-UHFFFAOYSA-N 379.413 -0.201 0 50 GBAA Nc1ccc(C(=O)N2CCN(C(=O)C3CCC3)[C@@H]3CS(=O)(=O)C[C@@H]32)cn1 72429053 JQPQWXWRFKMHPT-KGLIPLIRSA-N 378.454 -0.086 0 50 GBAA CN(Cc1cnccn1)c1nccc(N2CCN[C@H]3CS(=O)(=O)C[C@H]32)n1 77286918 DKIMLRCPFYQNGZ-UONOGXRCSA-N 375.458 -0.522 0 50 GBAA CO[C@H]1C[C@@H](C(N)=O)N(c2ncnc3c2ncn3C[C@H](O)[C@H]2CCCO2)C1 888097289 GVJLGDRNBOYYCO-ZDEQEGDKSA-N 376.417 -0.555 0 50 GBAA O=C([C@H]1CN2CCCN1CC2)N1CCc2nnc(N3CCCOCC3)cc2C1 952891059 UTLANRKGFYWYMD-GOSISDBHSA-N 386.500 -0.022 0 50 GBAA OC[C@@]12CN(Cc3cnc(N4CCOCC4)nc3)C[C@@H]1CN(Cc1cc[nH]n1)C2 1772712402 MBHKVINBXKWZDN-XLIONFOSSA-N 399.499 -0.037 0 50 GBAA O=C(CN1C(=O)NC2(CCOCC2)C1=O)NC[C@H](O)COc1ccc(F)cc1 1875347121 HXWVLNQBSDJMMC-ZDUSSCGKSA-N 395.387 -0.217 0 50 GBAA CCOC(=O)c1c(C)[nH]c(C(=O)N2CCN3C(=O)CN(C)C(=O)[C@@H]3C2)c1C 67769498 ICTFPDRVHQUWNB-LBPRGKRZSA-N 376.413 -0.067 0 50 GBAA O=C1CN(CC(=O)N2CCC(c3n[nH]c(=O)n3-c3ccccc3)CC2)C(=O)N1 67851117 CCIRIYJLPGWIBF-UHFFFAOYSA-N 384.396 -0.182 0 50 GBAA CS(=O)(=O)NCCNS(=O)(=O)c1cccc(C(=O)NC2CCC2)c1 95377973 ALWIQANLAGGRJU-UHFFFAOYSA-N 375.472 -0.204 0 50 GBAA CNC(=O)c1cc(S(=O)(=O)N[C@H]2CCOC[C@@H]2OCC(=O)O)cs1 1565526340 MDJUXRFIQSKEHG-UWVGGRQHSA-N 378.428 -0.355 0 50 GBAA COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3C[C@H](N)[C@@H](O)C3)CC2)cc1 1857738983 HNZRYOBPKIYLQF-RCBQFDQVSA-N 383.470 -0.374 0 50 GBAA CN1CCN(C(=O)Cn2ccc(=NC(=O)c3cccc4ncnc(O)c34)[nH]2)CC1 2325781525 BLVHDHZLOSMHJT-UHFFFAOYSA-N 395.423 -0.020 0 50 GBAA CCn1cc(S(=O)(=O)N[C@H]2COC[C@H]2CS(=O)(=O)N(C)C)c(C)n1 1704337742 DDAXLODJOFBOLP-RYUDHWBXSA-N 380.492 -0.604 0 50 GBAA O=C(Cn1ccc(=O)cc1)N1C[C@@H]2CN(CCCn3cccn3)C[C@]2(CO)C1 1772809983 BPSNOLGMANILNC-FXAWDEMLSA-N 385.468 -0.112 0 50 GBAA O=C(CN1CCN([C@@H]2CCN(C(=O)c3cc4ncccn4n3)C2)CC1)N1CCC1 1875362305 ZJCVVPOQRHUZEN-MRXNPFEDSA-N 397.483 -0.206 0 50 GBAA CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 4204377 GCVZNVTXNUTBFB-XNIJJKJLSA-N 393.356 -0.268 0 50 GBAA biogenic,in-vitro O=C1[C@H](N2CCN(S(=O)(=O)c3cc[nH]n3)CC2)CCN1C1CCOCC1 329811626 CTYWMMNLIWRNAS-CQSZACIVSA-N 383.474 -0.504 0 50 GBAA CS(=O)(=O)NCCNC(=O)[C@@H]1CCc2sc(N3CCOCC3)nc2C1 1772809051 KTKFHGACZWMMIU-LLVKDONJSA-N 388.515 -0.250 0 50 GBAA NC(=O)CCNC(=O)Nc1cccc(NC(=O)c2cc3n(n2)CCNC3=O)c1 2325862623 ADTRUAFQPIAJTK-UHFFFAOYSA-N 385.384 -0.124 0 50 GBAA CSCC[C@@H](O)C(=O)NCc1cc2n(n1)CCCN(S(C)(=O)=O)C2 82087790 ZMKKKYPCCUDLGD-CYBMUJFWSA-N 376.504 -0.221 0 50 GBAA CN(C)S(=O)(=O)NCc1cc(CNC(=O)CCc2ccnn2C)ccn1 2356154892 OLFYHTWXLQXZEZ-UHFFFAOYSA-N 380.474 -0.040 0 50 GBAA Cc1cn(CC(=O)N[C@H](c2nnc3n2CCNCC3)C(C)C)c(=O)[nH]c1=O 67850222 QYKFIDMBFLAYQC-AWEZNQCLSA-N 375.433 -0.904 0 50 GBAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NC(CO)CO)c(C)c1C 72143461 OIYYYGBZAKOHHC-INIZCTEOSA-N 379.457 -0.528 0 50 GBAA Cn1cncc1[C@@H]1CN(C(=O)CN2CCOCC2=O)C[C@H]1CNC(=O)C1CC1 1775962878 RSQVWVABPDRZFT-HUUCEWRRSA-N 389.456 -0.653 0 50 GBAA COC1(CS(=O)(=O)N2CCC[C@H](N3CCNCC3=O)C2)CCOCC1 864097750 SQFJSDRYAMZQTJ-AWEZNQCLSA-N 375.491 -0.592 0 50 GBAA O=C(CCc1ccccn1)NCC1(O)CCN(C(=O)[C@@H]2COCCO2)CC1 1775992566 SDNHQCSRKZXVRM-INIZCTEOSA-N 377.441 -0.101 0 50 GBAA CN(C)C(=O)N1CCN(C(=O)Cc2cccc(O)c2)[C@@H]2CS(=O)(=O)C[C@@H]21 216478619 ZQXSMTXTQBPRHX-CABCVRRESA-N 381.454 -0.074 0 50 GBAA CC1(C)CN(c2ncnc3c2ncn3CC2(CO)COC2)CCN1CCO 888097308 HEXLYOFXDRRLPP-UHFFFAOYSA-N 376.461 -0.272 0 50 GBAA Cc1cc(C[C@@H]2CN(C(=O)CN3CCN(c4ncccn4)CC3)C[C@H]2O)on1 1704349494 IFSDUVRJWWUBOR-NVXWUHKLSA-N 386.456 -0.043 0 50 GBAA Cc1nc(N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)c2[nH]ccc2n1 1857686544 AWQWZAJSWUJSCY-UHFFFAOYSA-N 379.490 -0.119 0 50 GBAA CN1C(=O)NCC12CN(C(=O)[C@H]1OCC(=O)N(C3CC3)[C@@H]1c1cccnc1)C2 2100482308 PZURYNSNNWTTIG-CVEARBPZSA-N 385.424 -0.252 0 50 GBAA O=C([C@@H]1CNCCN1C(=O)Cn1cnc2ccsc2c1=O)N1CCCC1 72159287 QPWYHMPAMXGROD-ZDUSSCGKSA-N 375.454 -0.119 0 50 GBAA C[C@H]1CN(CC(=O)NCc2cc3n(n2)CCCN(S(C)(=O)=O)C3)C[C@@H](C)O1 91726204 SXUYORPEWKNJKJ-OKILXGFUSA-N 399.517 -0.226 0 50 GBAA COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)C[C@@H]1CNCCO1)CC2 95505764 WLECVAYHTVLZPQ-CQSZACIVSA-N 391.472 -0.363 0 50 GBAA Cc1ccccc1CCNC(=O)[C@H]1CC[C@@H](O)[C@H](NC(=O)CNC(N)=O)C1 2356151150 URCYHIJQJGZYFM-ARFHVFGLSA-N 376.457 -0.032 0 50 GBAA COC(=O)c1ccc(NC(=O)CCN2CCN[C@H]3CS(=O)(=O)C[C@H]32)cc1 65397677 SLDPSPUBEVJZDJ-LSDHHAIUSA-N 381.454 -0.127 0 50 GBAA Cn1nc(C2CCN(C(=O)Cn3nnnc3N)CC2)n(-c2ccccc2)c1=O 67587459 YNZSGCAVKWEQJO-UHFFFAOYSA-N 383.416 -0.454 0 50 GBAA CC(C)(C(=O)O)c1cnc(N2CC[C@@H](CO)[C@@H](O)C2)nc1N1CCOCC1 1565525516 QEGRWFOBTVQCFK-JSGCOSHPSA-N 380.445 -0.145 0 50 GBAA CS(=O)(=O)CCN1CCCN(C(=O)c2cnc3ccccn3c2=O)CC1 1772815537 NRBHYFPKNYCBEI-UHFFFAOYSA-N 378.454 -0.113 0 50 GBAA O=C(CCCn1cncn1)N[C@H]1CS(=O)(=O)[C@H]2CN(C(=O)C3CC3)C[C@@H]12 1857681253 FUKGHQRQNQLZOD-IHRRRGAJSA-N 381.458 -0.792 0 50 GBAA CCc1[nH]nc(C(=O)N[C@@H]2C[C@@H](C(=O)NCCNC(C)=O)CC[C@H]2O)c1C 2100483154 VLNJSDDWPVJZPW-NWANDNLSSA-N 379.461 -0.208 0 50 GBAA NS(=O)(=O)c1ccc(CNC(=O)Cn2nnnc2CN2CCCC2)cc1 95497682 YDSAACJGCOFZBR-UHFFFAOYSA-N 379.446 -0.767 0 50 GBAA O=C(Cn1cnnn1)N1CCC2(CCN(C3CCOCC3)CC2)[C@@H](CO)C1 97696173 UPLCLXGAQFXQJF-OAHLLOKOSA-N 378.477 -0.225 0 50 GBAA CS(=O)(=O)N1CCN(C(=O)c2cccc(F)c2)[C@@H]2CS(=O)(=O)C[C@@H]21 212546472 BFTPWJOYJSRRJB-OLZOCXBDSA-N 376.431 -0.291 0 50 GBAA O=C(COc1ccccc1-n1cnnc1)N1CCN[C@@H]2CS(=O)(=O)C[C@@H]21 222551744 NCWDTKKCIKMQDT-OCCSQVGLSA-N 377.426 -0.757 0 50 GBAA O=C(CN1CC[C@@]2(C1)NC(=O)NC2=O)NCC1(N2CCOCC2)CCCCC1 363637724 CUUBOQHGAPHGFE-IBGZPJMESA-N 393.488 -0.578 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(Cc2ccc(S(C)(=O)=O)cc2)C[C@@H]1O 1529189283 KBKPJKPOFXXUQF-ZFWWWQNUSA-N 376.500 -0.226 0 50 GBAA CNC(=O)[C@H]1CCS(=O)(=O)C12CN(C(=O)c1cccc3c1OCCO3)C2 1875395938 QIIJHFVKSPKCBT-GFCCVEGCSA-N 380.422 -0.167 0 50 GBAA C[C@@]1(C(=O)N2CC(O)(CNC(=O)c3ccc(CO)c(Cl)c3)C2)CNC(=O)C1 2325828873 UMSSPBHSFUKSPD-KRWDZBQOSA-N 395.843 -0.338 0 50 GBAA CN1CCCC[C@H](C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)Cn2cnnc2O)C1=O 2325876947 FQJGCUREHMCUMV-AVGNSLFASA-N 376.417 -0.946 0 50 GBAA O=C(N1CCOCC1)N1CCN(Cc2ccccn2)[C@@H]2CS(=O)(=O)C[C@@H]21 72411732 ZJRDQQCNKPAFFQ-CVEARBPZSA-N 380.470 -0.183 0 50 GBAA CCN(CC)C(=O)N1C[C@H](C2CC2)[C@@H](NC(=O)c2cn(C)c(=O)[nH]c2=O)C1 95369855 OMQWXWPSWQLYGS-OCCSQVGLSA-N 377.445 -0.024 0 50 GBAA COc1cccc2c1OC[C@H](NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)C2 368979675 SAYUCTJFYWGWOL-LLVKDONJSA-N 381.410 -0.625 0 50 GBAA CN(C)CC(=O)NCC[C@H]1COCCN1C(=O)Cn1c(=O)oc2ccccc21 1857672140 MDBXJVHPAHRNRV-AWEZNQCLSA-N 390.440 -0.110 0 50 GBAA Cn1c(=O)[nH]c(=O)c2c1nc(NCCO)n2C[C@H](O)COc1ccccc1 8585652 QKEPJQSOFJAIEG-NSHDSACASA-N 375.385 -0.733 0 50 GBAA biogenic CCOCCN1C[C@]23C=C[C@H](O2)[C@H](C(=O)N2CCN(C(N)=O)CC2)[C@@H]3C1=O 77457611 SEVFQRHUOQYIRO-FLTUCWPJSA-N 378.429 -0.972 0 50 GBAA COCC(=O)N1CCN(C(=O)c2ccc(C)c(O)c2)[C@H]2CS(=O)(=O)C[C@H]21 77470517 FCQROPJMUSVBEB-KGLIPLIRSA-N 382.438 -0.203 0 50 GBAA O=C(CCn1nnnc1CN1CCOCC1)N1CCN(c2ccncc2)CC1 95517385 LCWWBQIQFFQSGP-UHFFFAOYSA-N 386.460 -0.361 0 50 GBAA CCN(CC)C(=O)[C@@H]1C[C@@H](NC(=O)c2cnc(C)cn2)CN1C(=O)CCO 96148713 VVFJKHORGTUAIE-HIFRSBDPSA-N 377.445 -0.265 0 50 GBAA O=C(CCc1nc(-c2cccnc2)no1)N1CCN[C@@H]2CS(=O)(=O)C[C@@H]21 97425567 FUMLAFOUWOJUFT-OLZOCXBDSA-N 377.426 -0.338 0 50 GBAA NS(=O)(=O)NC[C@H]1CCCCN1C(=O)Cc1cnn(-c2ccccc2)n1 854842167 SUUUYHQKMBCSGP-OAHLLOKOSA-N 378.458 -0.016 0 50 GBAA Cc1nc(SCC(=O)N2C[C@@H]3CC[C@H]2CN(S(=O)(=O)N(C)C)C3)n[nH]1 1073373865 IQSSQQKQRVVFBY-NEPJUHHUSA-N 388.519 -0.066 0 50 GBAA COc1ccc(-n2cccn2)cc1S(=O)(=O)N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12 1857673996 WNYHJLWYVICCSB-CZPYZCIJSA-N 381.410 -0.314 0 50 GBAA O=C(CN1CCOCC1)N1CCC[C@@H]2CN(c3ccc4nnnn4n3)CC[C@H]21 1875280485 NGPIGPRNKDMGIH-HUUCEWRRSA-N 386.460 -0.331 0 50 GBAA Cn1c(N2CC[C@@H](NC(=O)Cc3cn4ccccc4n3)C2)cc(=O)n(C)c1=O 1875401436 YASAWKZPACAFNL-CYBMUJFWSA-N 382.424 -0.331 0 50 GBAA COc1ccc([C@H]2NC(=O)CO[C@@H]2C(=O)NCCc2ncnn2C)cc1OC 2100545230 KNBKZWNVVQNGKA-SJORKVTESA-N 389.412 -0.253 0 50 GBAA Cn1c(=O)[nH]c(=O)c2c1nc(N(CCO)CCO)n2Cc1ccc(Cl)cc1 627168 IPUSVQGKHPBKQX-UHFFFAOYSA-N 393.831 -0.084 0 50 GBAA CCn1c([C@@H]2CCCN(C(=O)c3c[nH]c(=O)cn3)C2)nn(CCN(C)C)c1=O 67724830 VRSYQWSLYDATBC-CYBMUJFWSA-N 389.460 -0.271 0 50 GBAA O=C(Cn1cnc2ccccc2c1=O)N1C[C@H](CO)[C@H](CN2CCOCC2)C1 91745723 CISGSGGJVFNCIF-HZPDHXFCSA-N 386.452 -0.204 0 50 GBAA O=C(NCc1ccon1)c1cccc(S(=O)(=O)N2CCOC[C@@H]2CO)c1 215548421 PDFOAATYLAHWMU-AWEZNQCLSA-N 381.410 -0.014 0 50 GBAA COCC(=O)N1CCN(C(=O)CCn2cc(C)cn2)[C@@H]2CS(=O)(=O)C[C@@H]21 216363451 IAOPYPUXQBRIKL-KGLIPLIRSA-N 384.458 -0.936 0 50 GBAA CN1CCOC[C@@H]1C(=O)NC[C@@H](NC(=O)[C@H]1COCCN1C)C1CCCCC1 332774198 PTJHSTPHOFUWRM-KZNAEPCWSA-N 396.532 -0.171 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2cc(=O)n(-c3ccccc3)[nH]2)C[C@@H]1O 1529172863 JPEVLGZPQVUJPC-WFASDCNBSA-N 394.453 -0.510 0 50 GBAA COc1ccccc1S(=O)(=O)N[C@H]1COC[C@H]1CS(=O)(=O)N(C)C 1704301261 RULRSNMVSSCHER-RYUDHWBXSA-N 378.472 -0.120 0 50 GBAA Cc1nn(C)c(C)c1[C@H]1COCCN1S(=O)(=O)c1cn(C)c(=O)nc1O 1875345805 JJTXJQNLHFAQQY-LLVKDONJSA-N 383.430 -0.402 0 50 GBAA CN(C)S(=O)(=O)c1cccc(NC(=O)C(=O)N2[C@H]3CC[C@H]2C(=O)NC3)c1 2325819040 OTTAMPAVMIRGFU-AAEUAGOBSA-N 380.426 -0.635 0 50 GBAA O=C(Cn1nnnc1CN1CCOCC1)N1CCC(Oc2ncccn2)CC1 95519596 NUPDYXLYKGIMQG-UHFFFAOYSA-N 388.432 -0.635 0 50 GBAA Cn1c(C(=O)N2CCC(C(=O)NCc3ccccn3)CC2)cc(=O)n(C)c1=O 97076784 ABABOSLBTNCBGJ-UHFFFAOYSA-N 385.424 -0.352 0 50 GBAA C[C@@]1(NC(=O)[C@H]2CC[C@@H](O)CC2)CCOC2(CCN(CC(N)=O)CC2)[C@H]1O 1772700604 CZTMCUXOLPHBFK-IHETXDGRSA-N 383.489 -0.487 0 50 GBAA NCC(=O)N1CCC2(CC1)OCCc1cc(C(=O)NC[C@@H](O)CO)sc12 1857685137 PHTCNPPRTRPIPE-GFCCVEGCSA-N 383.470 -0.820 0 50 GBAA CCCNC(=O)[C@@H]1C[C@@H](O)[C@H](NC(=O)c2cnc(N3CCOCC3)nc2)C1 1875243041 MTVHIKDOBMSAPB-NWANDNLSSA-N 377.445 -0.291 0 50 GBAA Cn1[nH]c(C(=O)N2C[C@@H]3CN(C(=O)c4cn5c(n4)CCC5)C[C@]3(C)C2)nc1=O 1875330870 GHROTGSXUWGODN-BBATYDOGSA-N 385.428 -0.515 0 50 GBAA CS(=O)(=O)N1CCN(CC(=O)Nc2nnc([C@@H]3CCCO3)s2)CC1 244659773 HIMFTZBXEKHVKL-JTQLQIEISA-N 375.476 -0.095 0 50 GBAA O=C(NCc1ncc[nH]1)[C@H]1C[C@H]2CN(C(=O)CO)CC(=O)N2[C@H]1c1ccccc1 1857727279 OWNXIMYAJAXTFE-DOXZYTNZSA-N 397.435 -0.181 0 50 GBAA Cn1nc(C(F)(F)F)nc1-n1nc(CC(N)=O)nc1[C@@H]1CCc2ncnn2C1 1857730953 DYTYSZMODWPJNB-SSDOTTSWSA-N 396.337 -0.236 0 50 GBAA O=C(c1cc(O)n[nH]1)N1CCN(Cc2ccccn2)[C@@H]2CS(=O)(=O)C[C@@H]21 72474363 DVVNHQYNUIKFLE-KGLIPLIRSA-N 377.426 -0.366 0 50 GBAA COCC(=O)N1CCN(C(=O)c2ccc(O)c(OC)c2)[C@H]2CS(=O)(=O)C[C@H]21 77505035 NEFHFSCKSKVOJT-OLZOCXBDSA-N 398.437 -0.503 0 50 GBAA Cn1cnnc1CCNS(=O)(=O)c1ccc(C(=O)N[C@H]2CCNC2)cc1 92097626 BFBRRRPNJJUCEB-ZDUSSCGKSA-N 378.458 -0.572 0 50 GBAA Cc1nn(CCCNC(=O)Cn2nnnc2CN2CCOCC2)c(C)c1C 95504674 OESYFECPCGEPQA-UHFFFAOYSA-N 376.465 -0.166 0 50 GBAA CC(C)NC(=O)C(=O)N1CCN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C)CC1 170596511 KKBVKLXVQQSIEP-NSHDSACASA-N 394.394 -0.115 0 50 GBAA Cn1nccc1N1CCC[C@@H](NS(=O)(=O)c2ccc(C(N)=O)cc2)C1=O 328608656 AWSGOROUMNRXIY-CYBMUJFWSA-N 377.426 -0.007 0 50 GBAA CCn1ncnc1CN1C[C@@H]2COC[C@]2(C(=O)NCCc2csc(=N)[nH]2)C1 1857686321 QQHFAIIJVOWXJX-SJKOYZFVSA-N 391.501 -0.026 0 50 GBAA CN1CC[C@H](C(=O)NC[C@]2(C)CN(C(=O)c3cc(C(N)=O)ccn3)CCO2)C1 1875280635 FOKLQOOILTTWMT-IFXJQAMLSA-N 389.456 -0.521 0 50 GBAA NCCn1cc(C(=O)N2CCC(N3CCC[C@@H](C(=O)NC4CC4)C3)CC2)nn1 71589645 ONZBICZVNJDWPC-CQSZACIVSA-N 389.504 -0.168 0 50 GBAA COc1ccc(S(N)(=O)=O)cc1C(=O)N1CCc2c(nc(C)[nH]c2=O)C1 72159041 LNUFURNISADTPR-UHFFFAOYSA-N 378.410 -0.067 0 50 GBAA CN=c1ncc(C(=O)N[C@H]2CC[C@H](C(=O)NCCN3CCCC3)C[C@@H]2O)c[nH]1 2100557689 ZRERGSAQBYBJER-BPUTZDHNSA-N 390.488 -0.588 0 50 GBAA O=C(N1CCOCC1)N1CCN(Cc2cccnc2)[C@@H]2CS(=O)(=O)C[C@@H]21 72411202 IQRQTSCGJDRKIR-CVEARBPZSA-N 380.470 -0.183 0 50 GBAA O=C(N[C@@H]1CCN(C(=O)CCCN2CCOCC2)C[C@H]1O)c1ccccn1 77554764 PKLRZJKEUXDJTA-NVXWUHKLSA-N 376.457 -0.114 0 50 GBAA COCC(=O)N1C[C@@H]2CN(C(=O)Cn3nc4ccccc4n3)C[C@]2(C(=O)O)C1 426471351 LCOUDWRFZSXXOZ-SGTLLEGYSA-N 387.396 -0.551 0 50 GBAA O=C(NC1CCN(S(=O)(=O)C(F)(F)F)CC1)N1CCn2c(O)nnc2C1 853845700 UWZRCDOTRBBAKP-UHFFFAOYSA-N 398.367 -0.177 0 50 GBAA Cc1noc(C)c1CN1C[C@@H]2CN(C(=O)CN3CC(=O)NC3=O)C[C@@]2(CO)C1 1772815858 AFQQIMXFSGWGBL-FZKQIMNGSA-N 391.428 -0.904 0 50 GBAA NS(=O)(=O)C1CCN(C(=O)[C@H]2CC[C@H](NC3CCOCC3)[C@@H](O)C2)CC1 1857704723 CRGQXSGSEUVRQW-RCBQFDQVSA-N 389.518 -0.436 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2ccc(N3CCOCC3)nc2)C[C@@H]1O 1857720554 ZMKDHGRHJGWJOF-GJZGRUSLSA-N 398.485 -0.758 0 50 GBAA Cn1nc(C(=O)Nc2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)ccc1=O 1857797879 CDRDVVPJNJYANE-CQSZACIVSA-N 395.375 -0.206 0 50 GBAA O=C1CCN(C(=O)[C@@H]2C[C@@H](O)[C@H](NC(=O)c3ncc(F)cc3F)C2)CCN1 1875249774 ADKSGFIFTDBDHJ-ZWKOPEQDSA-N 382.367 -0.422 0 50 GBAA CC(C)(C(=O)N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1)S(C)(=O)=O 408153057 HZDZHSPEGJBZIN-GFCCVEGCSA-N 382.504 -0.537 0 50 GBAA CN(CCN(C)S(=O)(=O)c1nncn1C)c1ccc(S(N)(=O)=O)cc1 1463787962 UVYIVUVPMABNJW-UHFFFAOYSA-N 388.475 -0.781 0 50 GBAA CC[C@@H]1[C@H](C(=O)NCc2cnc(C)cn2)C[C@@H]2CN(S(C)(=O)=O)CC(=O)N21 1857682696 LTPZTOAIWDUQHX-RBSFLKMASA-N 395.485 -0.328 0 50 GBAA NC(=O)c1cc(C(=O)N[C@]23CCC[C@H]2CN(C(=O)[C@@H]2CC[C@@H](O)C2)C3)n[nH]1 1875330814 CZSNEHIUZDRQMQ-FLMCSSBNSA-N 375.429 -0.220 0 50 GBAA COc1ccc(-n2nnnc2SCC(=O)Nc2nonc2C(N)=O)cc1 2847941 FAWROCHCLXEFFB-UHFFFAOYSA-N 376.358 -0.116 0 50 GBAA COc1cccc(CCC(=O)N2CCN(CCO)[C@@H]3CS(=O)(=O)C[C@@H]32)c1 95377843 KDRCDRRDXDTKGK-SJORKVTESA-N 382.482 -0.070 0 50 GBAA COCCN1CCC[C@@](O)(CN2CCN(c3cc(C)nc(N)n3)CC2)C1=O 67514112 NGVXSPFUTADRLZ-GOSISDBHSA-N 378.477 -0.511 0 50 GBAA COCCN1CCN(C(=O)c2cnc3ccccn23)[C@H]2CS(=O)(=O)C[C@H]21 82107694 QJGJBJCKJJNFJR-CABCVRRESA-N 378.454 -0.096 0 50 GBAA CC(C)(C)NC(=O)CCN1CCN(CCC(=O)O)[C@@H]2CS(=O)(=O)C[C@@H]21 91966535 PEFRBHYBSBUVBO-QWHCGFSZSA-N 375.491 -0.451 0 50 GBAA O=C(Cn1nccn1)NC[C@@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1 299776495 CECOVBXUBKIDPD-QGZVFWFLSA-N 390.488 -0.256 0 50 GBAA Cc1nc(CNC(=O)[C@@]23CCCN(C(=O)c4cnn[nH]4)[C@H]2CN(C)CC3)no1 1857685968 BVUBFJKVYRDJOT-SUMWQHHRSA-N 388.432 -0.261 0 50 GBAA O=C(CN1CCCC1)N1CCN(Cc2ccccn2)[C@@H]2CS(=O)(=O)C[C@@H]21 77440418 MGQOALIFKHLCLP-SJORKVTESA-N 378.498 -0.013 0 50 GBAA CCc1cc(C(=O)N2CCN(c3ncccn3)[C@H]3CS(=O)(=O)C[C@H]32)n[nH]1 1565511384 LTXCNQUSWJRXCW-KGLIPLIRSA-N 376.442 -0.110 0 50 GBAA COC(=O)CCCN1CC[C@H]2[C@@H]1CCN2C(=O)Cn1cc(C)c(O)nc1=O 2100548166 WMKZOVUJIGUMFC-KBPBESRZSA-N 378.429 -0.114 0 50 GBAA CN1C[C@@H](NC(=O)Cn2nnnc2[C@@H](c2ccccc2)N2CCOCC2)CC1=O 19842339 ATJJBFJCHAVDOW-MAUKXSAKSA-N 399.455 -0.558 0 50 GBAA O=C(CN1CCN(C(=O)c2nc[nH]n2)CC1)Nc1nnc([C@@H]2CCCO2)s1 67847490 PHIWVXWKQPYRLR-JTQLQIEISA-N 392.445 -0.096 0 50 GBAA O=C(COc1ccc2nncn2n1)N1CCOC[C@](O)(CN2CCCC2)C1 77453959 LPUWTQNDNBOLKS-KRWDZBQOSA-N 376.417 -0.811 0 50 GBAA CN(C)C(=O)NCC(=O)N1CCC(c2nnc(CN3CCOCC3)n2C)CC1 96150638 YCHTWCSTQGWLHL-UHFFFAOYSA-N 393.492 -0.376 0 50 GBAA Cc1noc(C)c1CN1CC[C@@H](NC(=O)c2cn(C)c(O)nc2=O)[C@H](O)C1 299766857 SYAKDPJJZDCIOG-ZIAGYGMSSA-N 377.401 -0.544 0 50 GBAA CC[C@@H](C(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1)N(C)CC 952977078 JELJRJPLOPPOME-HNNXBMFYSA-N 375.539 -0.647 0 50 GBAA CN(C)CCCNC(=O)[C@H]1CC[C@H](NC(=O)CCc2ccc(O)nn2)[C@@H](O)C1 1857691106 ZBUBOVDRAAOIKE-BPUTZDHNSA-N 393.488 -0.172 0 50 GBAA COc1ccc(C(=O)Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)n2)cc1 38933922 UAHIASPEJUIQKN-XKVFNRALSA-N 377.353 -0.884 0 50 GBAA COCc1noc(CN2CCN(C(=O)C3CCC3)[C@@H]3CS(=O)(=O)C[C@@H]32)n1 95521059 AEZBHJQIYSESCW-QWHCGFSZSA-N 384.458 -0.174 0 50 GBAA COc1ccc(CNC(=O)N2CC[C@H]3OCCN(C)[C@H]3C2)cc1S(N)(=O)=O 461681451 MBCMUSQZMGWQSW-UONOGXRCSA-N 398.485 -0.043 0 50 GBAA CN1CC2(CCN(C(=O)CN3CCN(c4ncccn4)CC3)CC2)OCC1=O 1772809134 NFEMISONFJFUTR-UHFFFAOYSA-N 388.472 -0.552 0 50 GBAA CC[C@@H]1[C@H](C(=O)NCCCn2ccnc2)C[C@@H]2CN(S(C)(=O)=O)CC(=O)N21 1857689556 HAHZTZXDNFDHRI-RBSFLKMASA-N 397.501 -0.340 0 50 GBAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3cn(C)nc3C)[C@@H]2SC1 17080544 KOIJQMYNQDDVJK-ABAIWWIYSA-N 394.409 -0.356 0 50 GBAA COc1cccc(CN2CCNC(=O)C2)c1OC[C@H](O)CN1CCOCC1 39447285 LXTQGGMUSSHFKF-MRXNPFEDSA-N 379.457 -0.301 0 50 GBAA O=C(O)[C@H]1CN(C(=O)CN2CCN(c3ncccn3)CC2)CC12CCOCC2 1800411106 FOQWPLQMPZMYAZ-OAHLLOKOSA-N 389.456 -0.062 0 50 GBAA CN1C(=O)COc2ccc(C(=O)N3C[C@H]4[C@H](N(C)C)CS(=O)(=O)[C@H]4C3)cc21 1857703304 YNVGMHXIIBAJHN-BJJXKVORSA-N 393.465 -0.159 0 50 GBAA COCCN1C(=O)c2ccc(C(=O)N[C@H]3CC[C@@H](C)NC3=O)cc2S1(=O)=O 1875303229 FZUDGRZBAXIPGZ-MFKMUULPSA-N 395.437 -0.126 0 50 GBAA CCCO[C@@H]1CC[C@H](C(=O)NCCOc2nonc2C)C[C@H]1NC(=O)CO 2100541084 VBUDGJZMSAOVMC-BFHYXJOUSA-N 384.433 -0.055 0 50 GBAA COc1ccc(C(=O)NCCNC(=O)N2CC[C@]3(C2)NC(=O)N(C)C3=O)cc1 269684596 NMPQLTPBYAQCAY-GOSISDBHSA-N 389.412 -0.239 0 50 GBAA CN1CCN(c2cc3c(nn2)CCN(C(=O)C2=NN4CCCN=C4N2)C3)CC1 952891808 CJOOUCJRAVYECN-UHFFFAOYSA-N 383.460 -0.909 0 50 GBAA O=C(N[C@H]1CCN(c2cnccn2)C[C@@H]1O)c1cnn2cc(CCO)cnc12 1565512492 VMOAWLCUFDIXGM-GJZGRUSLSA-N 383.412 -0.576 0 50 GBAA CC(=O)NCC(=O)N[C@]1(C)CCOC2(CCN(c3ccnc(N)n3)CC2)[C@H]1O 1772707144 SXILOOQYCYMIHR-DOTOQJQBSA-N 392.460 -0.810 0 50 GBAA CC[C@@H]1[C@H](C(=O)NCc2cnn(CC)c2)C[C@@H]2CN(S(C)(=O)=O)CC(=O)N21 1857705807 WRUNQMVSVMVXFG-RBSFLKMASA-N 397.501 -0.210 0 50 GBAA CN(CCO)C[C@@H]1[C@@H](c2ccccc2)[C@]12CN(C(=O)c1c[nH]c(=O)cn1)C[C@H]2O 2356162680 IGCSIQYIYLRSQC-STQYRHOTSA-N 398.463 -0.089 0 50 GBAA COc1cc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2NC(=O)C2CCOCC2)ccn1 1772812445 JFKHMLLHXYZBKX-ZIAGYGMSSA-N 397.453 -0.472 0 50 GBAA O=C(COc1ncccn1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1 72441322 LFNBSJVJJCDYOO-UHFFFAOYSA-N 385.428 -0.169 0 50 GBAA CN(Cc1cc(-c2ccccn2)no1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O 952989410 VFUGZJCIZDLJNW-UHFFFAOYSA-N 391.409 -0.045 0 50 GBAA O=C(CCc1cn[nH]c1)N[C@@H]1C[C@H](C(=O)NCCCN2CCOCC2)C[C@H]1O 2100483800 PUYURIFZYNSLIL-GVDBMIGSSA-N 393.488 -0.564 0 50 GBAA CO[C@@H]1C[C@@H](C(=O)NCCn2cc(C)nn2)CC[C@H]1N=c1[nH][nH]c(=N)s1 2100542604 AMSUURWGFXGBEA-QJPTWQEYSA-N 380.478 -0.316 0 50 GBAA O=C(Cc1cc(=O)[nH]nc1O)N1CC[C@H](N2CCOCC2)[C@H](CCCO)C1 95388281 PVRPBGDOAFZKJZ-HIFRSBDPSA-N 380.445 -0.660 0 50 GBAA Cn1ncnc1CCNC(=O)c1cccc(S(=O)(=O)N2CC[C@@H](N)C2)c1 216336600 DCHOOIANFUCZDU-CYBMUJFWSA-N 378.458 -0.491 0 50 GBAA COC(=O)[C@@H]1CNC(=O)CN1C(=O)c1nn(-c2ccccc2F)c(C)cc1=O 253432306 YSVQPDVDPNJOTA-ZDUSSCGKSA-N 388.355 -0.206 0 50 GBAA Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccoc3)CC2)c(=O)n(C)c1=O 1775977554 JWXKUNPSQJUCSU-UHFFFAOYSA-N 396.425 -0.786 0 50 GBAA O=C(c1ccc2c[nH]nc2n1)N1CCCN(S(=O)(=O)N2CCOCC2)CC1 1775980437 XOFNQRQOGCWMMQ-UHFFFAOYSA-N 394.457 -0.317 0 50 GBAA Cn1c(N2CC[C@H](NC(=O)Cc3cnn4ccccc34)C2)cc(=O)n(C)c1=O 1857527271 KAQZFRXUJGUUSY-AWEZNQCLSA-N 382.424 -0.331 0 50 GBAA COCC(=O)N1CC(=O)N2[C@H](c3ccccc3)[C@H](C(=O)NCCO)C[C@@H]2C1 1857707761 ZRVXAGCLDZZGHC-IIDMSEBBSA-N 375.425 -0.458 0 50 GBAA O=C(N[C@@H]1CCOC2(CCOCC2)C1)c1cn(CCN2CCNCC2)nn1 77323040 IFEWOYIGTIHTER-OAHLLOKOSA-N 378.477 -0.359 0 50 GBAA COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)C[C@@H]1COCCN1)CC2 95520633 UJEKCQLBLHGBSO-CQSZACIVSA-N 391.472 -0.363 0 50 GBAA Cc1nnnn1-c1ccc(CC(=O)N[C@@H]2C[C@H]3CO[C@@H](CCO)CN3C2)cc1 1857721324 KCVNQVYZRSUQOP-NJAFHUGGSA-N 386.456 -0.146 0 50 GBAA COC(=O)CNC(=O)[C@@H]1C[C@H](O)[C@@H](NC(=O)CCc2c(C)nn(C)c2C)C1 2100478140 UZCCYDVDQQBQMY-QEJZJMRPSA-N 380.445 -0.486 0 50 GBAA O=C1CC[C@@H](c2nc(CN3CCOCC3)no2)CN1CCN1CCOCC1 91602826 GZQDISPLUGMPTP-OAHLLOKOSA-N 379.461 -0.060 0 50 GBAA O=C(C[C@@H]1NC(=O)N(CCc2cccc(F)c2)C1=O)N[C@H]1CCS(=O)(=O)C1 170625177 LHGFTVAFCHPNKU-KBPBESRZSA-N 397.428 -0.018 0 50 GBAA O=C(C1CC1)N1C[C@@H]2CNC[C@]2(C(=O)N2CCN(C3CCOCC3)CC2)C1 210049935 SKSHRKZGTAOYOF-JXFKEZNVSA-N 376.501 -0.232 0 50 GBAA Cc1cc(=O)c(OCC(=O)N=c2cc(C)[nH]n2[C@H]2CCS(=O)(=O)C2)c[nH]1 334159312 ZQXKSYZGTXXSPE-LBPRGKRZSA-N 380.426 -0.013 0 50 GBAA CN(C)[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3ccc(S(N)(=O)=O)cc3)C[C@@H]12 1857672878 LCJVRKNCMVKOFV-MJBXVCDLSA-N 387.483 -0.867 0 50 GBAA O=C(COc1ccc(-n2cnnn2)cc1)N1CC[C@H](O)[C@@]2(CCCNC2=O)C1 1857682103 HZWYTBGXGFEIGE-MAUKXSAKSA-N 386.412 -0.469 0 50 GBAA Cc1nc(N(C)C)nc(N2CCO[C@@](C)(CNC(=O)C[C@@H]3CCNC3=O)C2)n1 1775991401 KFBSIRRYFUTETN-UGSOOPFHSA-N 391.476 -0.516 0 50 GBAA O=c1oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(O)cc2c2c1CCCC2 71775079 HDJJDRXZHJRVGA-DIKXUDHVSA-N 394.376 -0.444 0 50 GBAA COc1cccc(N2CCN(C(=O)[C@H](CCC(N)=O)NC(C)=O)CC2=O)c1 91325482 RJTJRHFDNIGQBE-HNNXBMFYSA-N 376.413 -0.359 0 50 GBAA COCC(=O)N[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3ccc4c(c3)OCO4)C[C@@H]12 1857683735 WNERMKODJABPPM-ZOWXZIJZSA-N 396.421 -0.585 0 50 GBAA CC[C@@H]1C(=O)NCCN1C(=O)c1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O 2325886870 MIUHJZVYVWNAGK-CABCVRRESA-N 398.419 -0.202 0 50 GBAA CC(=O)N[C@H]1[C@@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4204382 OVPIZHVSWNOZMN-QCODTGAPSA-N 389.357 -0.794 0 50 GBAA in-vitro COc1ccccc1CN1CCNC(=O)[C@H]1CC(=O)NCCc1n[nH]c(=O)[nH]1 72137327 CZNLWHIBYXRRFE-CYBMUJFWSA-N 388.428 -0.844 0 50 GBAA O=C1CC[C@H](NC(=O)CN2C(=O)c3ccc(Br)cc3C2=O)C(=O)N1 492611669 GTZFHMMYRZBLDF-JTQLQIEISA-N 394.181 -0.034 0 50 GBAA Cn1nc(C(F)F)cc1C(=O)N[C@@H]1C[C@@H](C(=O)N2CCNC(=O)C2)CC[C@H]1O 1940197172 WWJJLZGFYRTLPS-OPQQBVKSSA-N 399.398 -0.425 0 50 GBAA Cc1cc(=O)cc(C(=O)N[C@@H]2CC[C@H](C(=O)N3CCNC(=O)C3)C[C@H]2O)o1 2100542846 IYHVYNZUKMYUHT-IACUBPJLSA-N 377.397 -0.834 0 50 GBAA CC(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 9013130 SFEQTFDQPJQUJM-XNIJJKJLSA-N 394.340 -0.557 0 50 GBAA biogenic,in-vitro CC(=O)N[C@H](C(=O)N1CCn2nc(CCC(=O)NCCO)cc2C1)C(C)C 91452124 BBIIXYWLHSAKJG-KRWDZBQOSA-N 379.461 -0.573 0 50 GBAA CN(C)C(=O)CN1CCC(NC(=O)[C@H]2CC(=O)N(C)[C@H]2c2ccnn2C)CC1 367780102 PKPUZTLUTZEMCT-KBXCAEBGSA-N 390.488 -0.392 0 50 GBAA C[C@H](O)CN1CCN(c2ncnc3c2ncn3C[C@]2(O)CCOC2)C[C@@H]1C 888097189 DKKFHOSQPAPBKJ-SUNYJGFJSA-N 376.461 -0.131 0 50 GBAA CN1C(=O)[C@@H](CC(=O)N2CCCN(c3ccc(C(N)=O)cn3)CC2)N(C)C1=O 1775980556 CTXHUIUFMIKZLB-CYBMUJFWSA-N 388.428 -0.498 0 50 GBAA Cc1nc(CN2C[C@@H]3COC[C@]3(C(=O)N3CCS(=O)(=O)CC3)C2)n(C)c1C 1857694141 BXZDAZRCVOLRQY-CRAIPNDOSA-N 396.513 -0.258 0 50 GBAA CCNC(=O)[C@@H]1C[C@H](NC(=O)CNC(N)=O)CN1Cc1ccc(C)cc1F 95528365 VCEDRDBWPSJSEP-ZFWWWQNUSA-N 379.436 -0.002 0 50 GBAA CCCCc1nc(CN2CCN(S(C)(=O)=O)[C@H]3CS(=O)(=O)C[C@H]32)c[nH]1 247562483 ZESXGYDONIUVJA-KGLIPLIRSA-N 390.531 -0.005 0 50 GBAA CN(CCCc1cnn(C)c1)C(=O)[C@@H]1CNC[C@@H](C(=O)N2CCOCC2)C1 248117967 MCLXCDPIODJDRP-IRXDYDNUSA-N 377.489 -0.104 0 50 GBAA O=C1CN(S(=O)(=O)c2cccc(C(=O)NC[C@H](O)c3ccco3)c2)CCN1 915074201 MRPWGKRTQZLBSG-AWEZNQCLSA-N 393.421 -0.137 0 50 GBAA C[C@H]1CN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CCN1c1ccc(F)cn1 1857666928 GPCXHQXDKGVALF-NSHDSACASA-N 397.432 -0.483 0 50 GBAA COc1cc(CN2C[C@@H](N)C[C@@H](O)C2)ccc1OCC(=O)N1CCOCC1 1875249639 LSZGTZCDVALNHT-JKSUJKDBSA-N 379.457 -0.173 0 50 GBAA CN1CCN(C(=O)[C@@H]2CN(Cc3ccccc3OCC(=O)O)CCN2)CC1 72166432 CHBUYGOCSVNXJP-INIZCTEOSA-N 376.457 -0.302 0 50 GBAA COC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1S(=O)(=O)c1cn(C)c(=O)n(C)c1=O 242197030 XHFINSHSTSEMTN-UTUOFQBUSA-N 385.442 -0.421 0 50 GBAA CN(C)CCc1nnc(NC(=O)[C@H]2[C@@H]3CC[C@@]4(CN(CCN)C(=O)[C@@H]24)O3)s1 1529190124 FFTXQQWJKPSPEA-AKENFEQQSA-N 394.501 -0.455 0 50 GBAA CO[C@@H]1CC[C@H](C(=O)N2C[C@H]3COC[C@H]3C2)C[C@H]1NC(=O)Cn1ncnn1 1857692477 GOJHPSVYUOMJBB-VQJWOFKYSA-N 378.433 -0.922 0 50 GBAA O=C(NCCS(=O)(=O)N1CCOCC1)[C@@H]1CC(=O)N(c2nccs2)C1 1857711617 AQIYRNSJRXMRDY-LLVKDONJSA-N 388.471 -0.726 0 50 GBAA CNC(=O)c1cc(S(=O)(=O)N[C@@H]2CCOC[C@H]2OCC(=O)O)cs1 222881152 MDJUXRFIQSKEHG-NXEZZACHSA-N 378.428 -0.355 0 50 GBAA CS(=O)(=O)N1CCN(CC(=O)Nc2nnc([C@H]3CCCO3)s2)CC1 244659774 HIMFTZBXEKHVKL-SNVBAGLBSA-N 375.476 -0.095 0 50 GBAA CN(C)C(=O)NCC(=O)N1CCOC2(CCN(C(=O)[C@@H]3CCOC3)CC2)C1 827869413 XSOSNGNMMITHAH-CQSZACIVSA-N 382.461 -0.486 0 50 GBAA CS(=O)(=O)N[C@@H]1[C@H]2OCC[C@H]2[C@H]1NC(=O)c1nnc(O)c2ccccc12 1565505985 DCHSVMPERCSSPT-XCCSTKFXSA-N 378.410 -0.230 0 50 GBAA COCCn1cc(C(=O)N2CCc3nnc(N4CCN(C)CC4)cc3C2)nn1 1775960641 XNQZKYMURKMORK-UHFFFAOYSA-N 386.460 -0.335 0 50 GBAA COc1ccc(S(N)(=O)=O)cc1C(=O)N1CC[C@@]23OCCN2C(=O)C[C@@H]13 1857738017 NTIIHQKNORWNPU-CJNGLKHVSA-N 381.410 -0.484 0 50 GBAA COc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3nc(O)n[nH]3)CC2)cc1 1940197547 YGUNVHKLPBJSAW-UHFFFAOYSA-N 395.441 -0.015 0 50 GBAA COCC(=O)N1CCN(C(=O)c2cc(C3CC3)no2)[C@H]2CS(=O)(=O)C[C@H]21 77517722 GJCKNVGPZGQWIV-OLZOCXBDSA-N 383.426 -0.352 0 50 GBAA Cc1c(Br)cc(C(=O)N2CCN3C(=O)NC(=O)[C@@H]3C2)c(=O)n1C 333030218 LYOKGRHLMJRMRM-JTQLQIEISA-N 383.202 -0.168 0 50 GBAA COCCOC[C@@H](O)CN1C[C@H]2[C@H](NC(=O)[C@@H](C)Cc3cnn(C)c3)[C@H]2C1 1775986892 OMYNCGBZMOJTMP-OGCZYDBJSA-N 380.489 -0.331 0 50 GBAA Cc1c(C(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)nc2ccccn12 1857741209 IULWEFUCVHMSHC-UHFFFAOYSA-N 393.469 -0.022 0 50 GBAA NCCCN1CCN(c2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)CC1 2325899271 YFLZMIUKKAFRBQ-OAHLLOKOSA-N 399.451 -0.441 0 50 GBAA Cc1ccc(S(=O)(=O)N2CCN(C(=O)CC[C@@H]3NC(=O)NC3=O)CC2)cc1 13070612 FUTNNTXGKZFDTI-AWEZNQCLSA-N 394.453 -0.184 0 50 GBAA O=C(O)c1c(S(=O)(=O)NCCN2CCOCC2)sc2c1CCNC2 67642413 FIYOUJWNMIOYKC-UHFFFAOYSA-N 375.472 -0.298 0 50 GBAA CC(=O)N[C@@H]1[C@H](Oc2ccc(Br)cc2)O[C@H](CO)[C@H](O)[C@@H]1O 245255274 GXARGJWDSNIGDI-MBJXGIAVSA-N 376.203 -0.228 0 50 GBAA CCS(=O)(=O)N1CCC(C(=O)N2CC[C@@H](S(=O)(=O)NC(C)C)C2)CC1 408394150 HYGAJUFWPUDDNO-CQSZACIVSA-N 395.547 -0.023 0 50 GBAA COC[C@@H]1CCCN(S(=O)(=O)N2CCN(CC(=O)NC(C)C)CC2)C1 1506397422 SZTPSXDAVFISPW-OAHLLOKOSA-N 376.523 -0.268 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2ccccc2-c2nn[nH]n2)C[C@H]1O 1529134347 YBKBBOIOTCRLJG-GXFFZTMASA-N 380.430 -0.809 0 50 GBAA CC(C)C[C@H]1[C@@H](C(=O)NCCn2cccn2)C[C@H]2CN(C(=O)CO)CC(=O)N21 1857731807 PGSBWZQBCYQPBE-JYJNAYRXSA-N 391.472 -0.534 0 50 GBAA CC[C@H](O)CNC(=O)c1cn2c(n1)CCN(C(=O)Cc1c(O)n[nH]c1C)CC2 1875242106 NSCYMOHOBXTMIE-LBPRGKRZSA-N 390.444 -0.252 0 50 GBAA COC(=O)C1(C(=O)N2CC(O)(CNC(=O)CSc3nncs3)C2)CC1 1875345906 MJZJDGFSWLIAKM-UHFFFAOYSA-N 386.455 -0.727 0 50 GBAA Cn1ccc(C(=O)N[C@H]2C[C@H](C(=O)NCCCn3ccnc3)C[C@@H]2O)cc1=O 2356134419 LZZXGJDLXIKKKQ-JYJNAYRXSA-N 387.440 -0.342 0 50 GBAA Nc1nc(SCC(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)n[nH]1 2890933 DIRCRUCMKRGTBE-UHFFFAOYSA-N 386.445 -0.197 0 50 GBAA COCC(=O)N1CCN(C(=O)c2ccnc(OC)c2)[C@H]2CS(=O)(=O)C[C@H]21 77428804 YEHMBNGGQSMBRA-OLZOCXBDSA-N 383.426 -0.813 0 50 GBAA Cc1cc(CN(C)c2nccc(N3CCN[C@H]4CS(=O)(=O)C[C@H]43)n2)on1 77470073 WKNAJDKUGMHGSM-UONOGXRCSA-N 378.458 -0.015 0 50 GBAA CCNC(=O)[C@@H]1C[C@H](NC(=O)Cn2ccccc2=O)CN1C1CCOCC1 97575153 IOBBAFQFAZXZKI-HOCLYGCPSA-N 376.457 -0.278 0 50 GBAA Cc1ncccc1O[C@@H]1CCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1 328626715 LZTLVHOLXRYOQA-GFCCVEGCSA-N 380.426 -0.371 0 50 GBAA COCCN1CCC(C(=O)N2CCC(N3CCN(CCO)CC3)CC2)CC1 952870009 TXVINFBSYUCSIC-UHFFFAOYSA-N 382.549 -0.054 0 50 GBAA CN(C)[C@@H]1[C@H]2OCC[C@H]2[C@H]1NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 1565527230 ZYRWYUJTADLYPD-VZLIPTOUSA-N 380.426 -0.788 0 50 GBAA Cn1c(C(=O)N2C[C@@H]3[C@H](C2)[C@@H]2CC[C@H]3N2C2CCOCC2)cc(=O)n(C)c1=O 1857731547 VBPNPZMTLKPYAS-GEEKYZPCSA-N 388.468 -0.202 0 50 GBAA COCCN1C[C@]23C=C[C@H](O2)[C@@H](C(=O)N(C)CCc2noc(C)n2)[C@@H]3C1=O 77436671 ARQLUDNDOYUSRT-AZAGILFBSA-N 376.413 -0.193 0 50 GBAA COCCN1CCC[C@@]2(CCN(C(=O)CCN(C)S(C)(=O)=O)C2)C1=O 91725961 FXMZXZJLXJBXLP-INIZCTEOSA-N 375.491 -0.245 0 50 GBAA CC[C@H](O)CNS(=O)(=O)c1cccc(C(=O)NCCS(C)(=O)=O)c1 216083687 CDLCNQPHMYIJTH-LBPRGKRZSA-N 378.472 -0.490 0 50 GBAA C[C@H](O)CN1CCN(c2ncnc3c2ncn3CC2(CO)COC2)[C@@H](C)C1 828694391 PWCADQYOUITSKQ-KBPBESRZSA-N 376.461 -0.274 0 50 GBAA CO[C@](C)(CO)CNC(=O)c1ccccc1S(=O)(=O)CCS(C)(=O)=O 864096631 MKNQPJHUKSGJBQ-HNNXBMFYSA-N 393.483 -0.368 0 50 GBAA CC(C)c1noc(CCNC(=O)[C@@H]2CNC[C@@H](C(=O)N3CCOCC3)C2)n1 1565505696 CMXIXOPOCXZBFY-KBPBESRZSA-N 379.461 -0.064 0 50 GBAA CCOc1ncccc1CNC(=O)N1CC2(C1)[C@H](C(=O)NC)CCS2(=O)=O 1875394026 YNWIGKPSCUMJNQ-ZDUSSCGKSA-N 396.469 -0.075 0 50 GBAA Cn1nnnc1[C@H]1CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)CCO1 2356158184 YXXTVILPJPARPF-CYBMUJFWSA-N 398.420 -0.285 0 50 GBAA COCCc1noc(CN2CCN(CCC(=O)O)[C@@H]3CS(=O)(=O)C[C@@H]32)n1 91713679 DYEZDURPQXSVEV-NEPJUHHUSA-N 388.446 -0.984 0 50 GBAA NC(=O)[C@@H]1C[C@@H](F)CN1c1ncnc2c1ncn2C[C@H](CO)[C@H]1CCOC1 888097102 ARJMAHMKGCGBSR-LOWDOPEQSA-N 378.408 -0.127 0 50 GBAA Cc1nc(CN(C)c2nccc(N3CCN[C@@H]4CS(=O)(=O)C[C@@H]43)n2)no1 1073260081 FKFUYYSPJLBPJS-NEPJUHHUSA-N 379.446 -0.620 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2ccc3c(c2)OCC(=O)N3)C[C@@H]1O 1529172820 IUEWRPLBDCZZOA-AAEUAGOBSA-N 383.426 -0.658 0 50 GBAA COc1ccccc1CN1CCNC(=O)[C@H]1CC(=O)N1CCN(CCO)CC1 12474630 CLBRRUATNUIWOJ-QGZVFWFLSA-N 390.484 -0.478 0 50 GBAA COC(=O)CNC(=O)CNC(=O)[C@@H]1CSCCN1C(=O)OC(C)(C)C 238881685 AYRFYVPTEAZWEX-JTQLQIEISA-N 375.447 -0.256 0 50 GBAA CC1(C(=O)N2CCC3(CC2)CN(C(=O)C[C@@H]2NC(=O)NC2=O)CCO3)CC1 828297426 DVFJVAXJVDXBIU-LBPRGKRZSA-N 378.429 -0.395 0 50 GBAA CN(CCO)C1CCN(c2ncnc3c2ncn3C[C@@]2(O)CCOC2)CC1 888097417 IPZYLBDYPAWWIZ-SFHVURJKSA-N 376.461 -0.129 0 50 GBAA C[C@@H]1CN(C(=O)c2ccc(F)c(C(=O)N3CC(=O)N[C@H](C)C3)c2)CC(=O)N1 909012732 APTDFCYVILYWJC-GHMZBOCLSA-N 376.388 -0.253 0 50 GBAA Cc1cc(C)n(CCNC(=O)[C@@H]2C[C@@H](O)[C@H](NC(=O)c3[nH]nnc3C)C2)n1 2356167144 IYQXIKOLPCQLMU-BFHYXJOUSA-N 375.433 -0.388 0 50 GBAA C[C@@H](C(=O)N(C)C)S(=O)(=O)N1CCNC(=O)[C@@H]1Cc1nc2ccccc2o1 252571676 YHTZMRUNZIMPFP-AAEUAGOBSA-N 394.453 -0.023 0 50 GBAA Cc1nn(CC(=O)N[C@H]2COC[C@@H]2N2CCN(C)CC2)c(=O)c2ccccc12 91426426 NRTVHTHMEZTGNT-ROUUACIJSA-N 385.468 -0.164 0 50 GBAA C[C@@H]1OCC[C@]1(O)Cn1cnc2c(N3CC[C@@H]4OCC(=O)N[C@H]4C3)ncnc21 888097099 AKOKEWXLTVXYRR-RSLFNQERSA-N 388.428 -0.540 0 50 GBAA COCc1nnc(N2C[C@@H](C(=O)N3CCO[C@@]4(CCNC4)C3)CC2=O)s1 1857736040 NEDBWKREFPJTLM-MEDUHNTESA-N 381.458 -0.372 0 50 GBAA COCc1nc(C(=O)N=[S@@](C)(=O)c2cnn3c2CN(C(=O)CO)CC3)co1 2325785136 DTGQXIHPORHSBK-MHZLTWQESA-N 397.413 -0.351 0 50 GBAA O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 4276240 AXLCIWWCHWWZTQ-ZDUSSCGKSA-N 388.467 -0.376 0 50 GBAA CO[C@H]1C[C@@H](C(=O)N2CCNC(=O)CC2)CC[C@@H]1NC(=O)c1cn(C)cn1 1857691807 YJUOOPCBSDYHPQ-YDHLFZDLSA-N 377.445 -0.318 0 50 GBAA COCc1noc(CNC(=O)[C@H]2CC[C@@H](O)[C@H](NC(=O)C3(C)COC3)C2)n1 2100477907 IOLQMIORSQVVTM-QJPTWQEYSA-N 382.417 -0.486 0 50 GBAA Cn1nnnc1[C@H]1CN(C(=O)c2ccccc2N2CCC(=O)NC2=O)CCO1 2100537474 OCDYKOHFFDQJLN-CYBMUJFWSA-N 385.384 -0.130 0 50 GBAA CN1CCN(CC(=O)NCc2ccnc(CNC(=O)c3cncn3C)c2)C1=O 2100556880 UKXIRTRSOMOVFP-UHFFFAOYSA-N 385.428 -0.271 0 50 GBAA CS(=O)(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)c2n[nH]c3ccccc23)CCO1 328608416 YXYHPVAWDHZEPF-NSHDSACASA-N 396.425 -0.250 0 50 GBAA Cc1ccc(S(=O)(=O)NCCCNC(=O)c2c[nH]nc2-n2cnnn2)cc1 670437698 OZSLOLSZJSLSKL-UHFFFAOYSA-N 390.429 -0.208 0 50 GBAA CN1CCC(N[C@@H]2CS(=O)(=O)C[C@@H]2NC(=O)CCc2cccnc2)CC1 1772815281 ORWCCQFEIVJFIR-SJORKVTESA-N 380.514 -0.020 0 50 GBAA CN(CCc1cn[nH]c1)c1nccc(N2CCN[C@@H]3CS(=O)(=O)C[C@@H]32)n1 1073414422 ZIYJVNKLCOBCOM-KGLIPLIRSA-N 377.474 -0.546 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2cccc(S(C)(=O)=O)c2)C[C@H]1O 1529102129 XLKNZEDZWFRLBZ-GXTWGEPZSA-N 390.483 -0.586 0 50 GBAA CN(Cc1ccon1)C(=O)[C@H]1CC[C@@H](O)[C@H](NC(=O)CN2CCCC2=O)C1 1875250487 DKPYZIKKLDOWBT-NWANDNLSSA-N 378.429 -0.099 0 50 GBAA O=C(O)[C@H](c1ccccc1)N1CC[C@@H](NS(=O)(=O)N2CCOCC2)C1=O 473456083 YWRKMVLWDZPCLF-KGLIPLIRSA-N 383.426 -0.420 0 50 GBAA C[C@@H]1OCCC[C@H]1C(=O)N(C)C[C@H](O)CN(C)C(=O)c1cccn2nnnc12 1775989569 PVDOKHAHXSFEGP-MELADBBJSA-N 390.444 -0.169 0 50 GBAA Cn1nccc1C(=O)N1CCN(C(=O)c2ccccn2)[C@H]2CS(=O)(=O)C[C@H]21 216639614 LGRGTOKGFIMJOA-LSDHHAIUSA-N 389.437 -0.421 0 50 GBAA CC(C)(O)CCc1cccc(C(=O)N(CCO)[C@H]2CS(=O)(=O)C[C@@H]2O)c1 216912129 QDYOAOCJFAFCJD-HOTGVXAUSA-N 385.482 -0.018 0 50 GBAA Cc1noc(C)c1S(=O)(=O)N[C@@H](C)C(=O)N1CCS(=O)(=O)C[C@H](C)C1 225462715 KPTSFBZZHQMXFH-KOLCDFICSA-N 393.487 -0.149 0 50 GBAA Cn1nnc2c1CC[C@@H](NC(=O)N[C@@H]1CCCN(S(=O)(=O)C3CC3)C1)C2 888093923 HXRNWFLBWCLOJO-VXGBXAGGSA-N 382.490 -0.072 0 50 GBAA Cc1cnn(CC(=O)N2C[C@H]3[C@@H](C2)OC(=O)N3CCCN2CCOCC2)c1 71615003 LVPCIVOJKZIKDV-JKSUJKDBSA-N 377.445 -0.055 0 50 GBAA O=C(NCCCn1cncn1)c1cccc(S(=O)(=O)N[C@@H]2CCNC2)c1 215041427 GFGCSUIVQYOPGD-CQSZACIVSA-N 378.458 -0.262 0 50 GBAA NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CN1CCO[C@H]2CCOC[C@H]21 367835815 REOSQXOTAKIDTH-CVEARBPZSA-N 381.454 -0.287 0 50 GBAA C[C@@H]1CN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CCN1c1ccc(F)cn1 1857666927 GPCXHQXDKGVALF-LLVKDONJSA-N 397.432 -0.483 0 50 GBAA CS(=O)(=O)N1CCN(C(=O)CCc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21 77376555 WNLBWNIOLCWQBF-LSDHHAIUSA-N 386.495 -0.111 0 50 GBAA CC[C@@H](O)CNS(=O)(=O)c1cccc(C(=O)NCCS(C)(=O)=O)c1 216083732 CDLCNQPHMYIJTH-GFCCVEGCSA-N 378.472 -0.490 0 50 GBAA CSCC[C@@H](NC(=O)CCc1nc2c(O)nc(=O)n(C)c2nc1O)C(=O)O 242140882 WQBZMRGXVFAAEW-MRVPVSSYSA-N 397.413 -0.610 0 50 GBAA CNS(=O)(=O)CC(=O)N[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 292843345 CCPMERINIQSMJA-SNVBAGLBSA-N 381.501 -0.433 0 50 GBAA CCC(=O)NCc1cc2n(n1)CCN(C(=O)C[C@H]1C(=O)N(C)C(=O)N1C)C2 426563237 INSOLYIOZAPOFC-ZDUSSCGKSA-N 376.417 -0.466 0 50 GBAA CCOC(=O)N1CCN(S(=O)(=O)N2CCC(N3CCOCC3)CC2)CC1 859382654 YKCAHILBDBQALN-UHFFFAOYSA-N 390.506 -0.198 0 50 GBAA Cn1cnc(C(=O)N2C[C@@H]3CN(c4nnnn4-c4ccccc4)C[C@@]3(CO)C2)c1 1772814128 LGLLLNAOTKDNEM-AUUYWEPGSA-N 394.439 -0.033 0 50 GBAA O=C(C[C@@H]1COCCN1C(=O)C(=O)N1CCCCC1)NCCc1cn[nH]c1 72433858 LMTWBNPSTLDPST-OAHLLOKOSA-N 377.445 -0.302 0 50 GBAA Cc1cc(N2CCC[C@@H](CNC(=O)CN3C(=O)CN(C)C3=O)C2)nc(N)n1 827827504 XCQNOESMCZFHEC-LBPRGKRZSA-N 375.433 -0.406 0 50 GBAA CS(=O)(=O)N(CC(=O)N[C@H]1CCO[C@H](CO)[C@H]1O)c1cccc(F)c1 1857700373 GDEZLHBYESUNAB-GUTXKFCHSA-N 376.406 -0.781 0 50 GBAA O=C(N[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3ccc[nH]3)C[C@@H]12)c1cnccn1 1857703300 PVHFBGLEUGRUAZ-GDLCADMTSA-N 375.410 -0.528 0 50 GBAA CC(C)=CCN1CCN(C(=O)c2cnc(C)[nH]c2=O)[C@H]2CS(=O)(=O)C[C@H]21 72456687 HCMHYLOXQDVEBE-CABCVRRESA-N 380.470 -0.032 0 50 GBAA O=C(Cn1nnnc1CN1CCOCC1)NCc1nc2ccccc2c(=O)[nH]1 95501726 RHIMHVOOMZDTSY-UHFFFAOYSA-N 384.400 -0.942 0 50 GBAA Cn1ccc(C(=O)N2CCN(C(=O)c3ccccn3)[C@H]3CS(=O)(=O)C[C@H]32)n1 213351189 VNCMCUDBDCXUSW-LSDHHAIUSA-N 389.437 -0.421 0 50 GBAA O=C1CNC(=O)N1CC(=O)N1CC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)C[C@@H]13 1857732620 YNJHCBUKVIMAIH-KSMMKXTCSA-N 384.392 -0.161 0 50 GBAA Cc1cc(C(=O)NC[C@@H]2C[C@H]3CN(C(=O)Cn4nnc(=N)[nH]4)C[C@@H]23)cc(C)n1 1875330414 WXSKJZDYPMWPFC-KKUMJFAQSA-N 384.444 -0.378 0 50 GBAA CN(Cc1ccccc1)C(=O)[C@@H]1C[C@H](O)[C@@H](NC(=O)CCCS(N)(=O)=O)C1 2100544844 LRRGNVNGHSSEKS-JYJNAYRXSA-N 397.497 -0.031 0 50 GBAA CCN1CCN(Cc2cc(=O)n3cccc(O)c3n2)[C@H]2CS(=O)(=O)C[C@H]21 77375081 CZNWGVCRHDVBLR-KGLIPLIRSA-N 378.454 -0.297 0 50 GBAA O=C(NCc1ccon1)c1cccc(S(=O)(=O)N2CCOC[C@H]2CO)c1 215548461 PDFOAATYLAHWMU-CQSZACIVSA-N 381.410 -0.014 0 50 GBAA CC(=O)N1CCN(Cc2ccccc2OCC(=O)O)[C@@H]2CS(=O)(=O)C[C@@H]21 222278615 MOENYEGXZCOCKJ-CABCVRRESA-N 382.438 -0.020 0 50 GBAA CO[C@@H]1C[C@@H](C(=O)NC(C)C)CC[C@H]1NC(=O)c1cc(-n2cnnn2)n[nH]1 2100557670 YSCRIIFHHXVOKF-DMDPSCGWSA-N 376.421 -0.177 0 50 GBAA CCn1ccc(C(=O)N2CCN(Cc3ncc[nH]3)[C@@H]3CS(=O)(=O)C[C@@H]32)n1 82147331 DJMQJFZRMKAYGU-KGLIPLIRSA-N 378.458 -0.250 0 50 GBAA CCOCc1nnc(N2C[C@@H](C(=O)N3CCN(CCO)CC3)CC2=O)s1 1857667444 MBRZMIAHQYWLAW-LBPRGKRZSA-N 383.474 -0.436 0 50 GBAA O=C1CCN(C(=O)[C@@H]2C[C@@H](O)[C@H](NC(=O)c3ccn4nccc4c3)C2)CCN1 1875243813 YONZVFISLLBRJM-NUEKZKHPSA-N 385.424 -0.448 0 50 GBAA CS(=O)(=O)N1CCO[C@@H](Cn2cnc3sc4c(c3c2=O)CCNC4)C1 65494611 MIKZIUDBNTUKTM-JTQLQIEISA-N 384.483 -0.236 0 50 GBAA O=C(N[C@@H]1CCCN(C(=O)C2CC2)C1)c1cn(CCN2CCNCC2)nn1 77406789 DXSRYHVGYGABLR-OAHLLOKOSA-N 375.477 -0.686 0 50 GBAA CN(C)C(=O)N1CCn2nc(CNC(=O)CN3CC[C@H](N(C)C)C3)cc2C1 91793352 ONFXNZXLEKLHIX-HNNXBMFYSA-N 377.493 -0.368 0 50 GBAA COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)CN1CCOC1=O)CC2 95521909 XIQBPWUPLCWJKC-UHFFFAOYSA-N 391.428 -0.289 0 50 GBAA CCNC(=O)[C@@H]1C[C@H](NC(C)=O)CN1Cc1cnc(N2CCOCC2)nc1 96150277 KARKISCTZYHYBN-HOTGVXAUSA-N 376.461 -0.472 0 50 GBAA CN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCNCC3)c2)CC1=O 216547755 IWWJQDOQEMMHFP-UHFFFAOYSA-N 380.470 -0.415 0 50 GBAA O=C(C[C@H]1NC(=O)N(Cc2cccc(F)c2)C1=O)N[C@@H]1CCS(=O)(=O)C1 223225168 OMYPVFIQHZGRNZ-CHWSQXEVSA-N 383.401 -0.061 0 50 GBAA Cc1cc(N2CCC[C@H](NS(=O)(=O)c3cc(C(N)=O)n(C)c3)C2=O)n(C)n1 266307616 DEYPRFVOYRTOEY-LBPRGKRZSA-N 394.457 -0.360 0 50 GBAA COC(=O)[C@@H]1CN(C(=O)C(=O)Nc2ccc(C)c(N3CCNC3=O)c2)CCO1 426918825 OCWLQTFZBUDWCW-AWEZNQCLSA-N 390.396 -0.136 0 50 GBAA CNS(=O)(=O)CCNC(=O)[C@H]1CCc2sc(N3CCOCC3)nc2C1 1772811921 BRBXJKJJQXPSJB-NSHDSACASA-N 388.515 -0.250 0 50 GBAA N[C@@H](CO)C(=O)N1CCC2(CC1)OCCc1cc(C(=O)NCCO)sc12 1857685144 CZNFBGZUQAWLPG-LBPRGKRZSA-N 383.470 -0.820 0 50 GBAA COc1ccc(F)cc1C(=O)N[C@@H]1C[C@H](C(=O)N2CCNC(=O)C2)C[C@H]1O 1940198058 KCVGZQCBUWZXKL-ZLKJLUDKSA-N 379.388 -0.338 0 50 GBAA COCCCN1CC2(CCC1=O)CCN(C(=O)Cc1c[nH]c(=O)[nH]c1=O)CC2 91769758 ZFOJXECMYUEQQD-UHFFFAOYSA-N 392.456 -0.127 0 50 GBAA O=C(CN1CCN(c2ncccn2)CC1)N1CC[C@@H]2OCc3cnnn3[C@H]2C1 299772589 CQLNUXMPFCWOCZ-HOTGVXAUSA-N 384.444 -0.438 0 50 GBAA CN(C(=O)N1CC(S(=O)(=O)NC2CCCC2)C1)[C@H]1CCS(=O)(=O)C1 328823427 GOSXJCUKLOIKCA-LBPRGKRZSA-N 379.504 -0.229 0 50 GBAA O=C(COc1ccccc1)N1C[C@@H]2CN(C(=O)Cn3cnnn3)C[C@]2(CO)C1 1772705522 NTPCAPINCXFQLY-KBXCAEBGSA-N 386.412 -0.969 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)CCc2n[nH]c3c2CCCC3)C[C@H]1O 1857724087 LKHXHVCZCTZGAK-BLLLJJGKSA-N 384.502 -0.068 0 50 GBAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccn(C)n3)[C@H]2SC1 17077702 CAUZEDJMVXRSAE-QMTHXVAHSA-N 380.382 -0.665 0 50 GBAA NC(=O)c1cc(S(=O)(=O)NCC(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c[nH]1 261634127 FEIKERRPZPNGNA-UONOGXRCSA-N 391.453 -0.655 0 50 GBAA CN1CCN(S(=O)(=O)N2CCN(C(=O)c3csc(O)n3)CC2)CC1 329903411 IIDASLKALOEVTK-UHFFFAOYSA-N 375.476 -0.901 0 50 GBAA Cn1cc(S(=O)(=O)N2CCC[C@H](C(=O)c3ccccn3)C2)c(=O)n(C)c1=O 952974039 IRFSFFOBXGWBSS-LBPRGKRZSA-N 392.437 -0.237 0 50 GBAA CCOCc1nnc(N2C[C@@H](C(=O)NCCS(=O)(=O)NC)CC2=O)s1 1857722716 LSWPRIJCHTUCGD-VIFPVBQESA-N 391.475 -0.907 0 50 GBAA NC(=O)[C@@H]1CCS(=O)(=O)C12CN(C(=O)c1ccc(=NCC3CC3)[nH]c1)C2 1875395918 PJFYCQSBBHADRA-ZDUSSCGKSA-N 378.454 -0.560 0 50 GBAA O=C1CN(S(=O)(=O)c2cccc(C(=O)NCC34C5C6C7C5C3C7C64)c2)CCN1 2332239216 GEHMEIBIDFJYCE-UHFFFAOYSA-N 399.472 -0.095 0 50 GBAA Cc1ccc(O[C@H]2COCC[C@H]2NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)cn1 222867136 XONWWYMMAIDPAC-NEPJUHHUSA-N 382.398 -0.719 0 50 GBAA COC1(C(=O)NCCc2ccncc2)CCN(C(=O)[C@@H]2COC(=O)N2)CC1 1857741395 QNFDZVOJILGIKH-AWEZNQCLSA-N 376.413 -0.144 0 50 GBAA COCC(=O)N1CCN(C(=O)C(=O)c2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21 77390204 FSMKCVUMKCHQNE-KGLIPLIRSA-N 380.422 -0.648 0 50 GBAA CCOC(=O)C(=O)[C@@H](C[C@@H](C(=O)OCC)C(=O)C(=O)OCC)C(=O)OCC 101360580 BRNZPTQNANRNQX-GHMZBOCLSA-N 388.369 -0.001 0 50 GBAA CN(C)C(=O)N1CCN(C(=O)c2cc(C3CC3)[nH]n2)[C@@H]2CS(=O)(=O)C[C@@H]21 216938352 NVRPLGVMEZKVNZ-KGLIPLIRSA-N 381.458 -0.108 0 50 GBAA O=C(C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CC[C@H](N2CCCC2)C1 363193116 SCYBMPNOBSVVKT-KBPBESRZSA-N 382.486 -0.151 0 50 GBAA NC(=O)[C@H]1C(=O)N(CCOCCO)[C@@]23CCOC[C@H]2[C@H]1c1ccccc1O3 828765914 DZJKOHIUKHTAAC-NQUFMGSDSA-N 376.409 -0.152 0 50 GBAA biogenic Cn1c(O)nnc1CCNC(=O)[C@@]12CCCCN1C[C@@H](NC1CCOCC1)C2 1857692525 JFISXYIXANBHFD-KXBFYZLASA-N 392.504 -0.055 0 50 GBAA C[C@H]1CN=C(N2CCN(C(=O)[C@](C)(O)CN3C(=O)NC(C)(C)C3=O)CC2)S1 1875262081 DOITWJUBDUXWAG-APPDUMDISA-N 397.501 -0.297 0 50 GBAA NS(=O)(=O)c1ccc(OCC(=O)NCCCc2cn(CC(=O)O)nn2)cc1 1875356017 RCMBRQDTTYRTCS-UHFFFAOYSA-N 397.413 -0.862 0 50 GBAA CN(C)C(=O)Cc1nnc(NC(=O)CN2CCN(c3ncccn3)CC2)s1 2100544816 KLLCLRPGOQUXDB-UHFFFAOYSA-N 390.473 -0.281 0 50 GBAA CCC(CO)(CO)NC(=O)C[C@@H]1C(=O)NCCN1C1Cc2ccccc2C1 72151229 XFBUVQZENDBHBG-QGZVFWFLSA-N 375.469 -0.406 0 50 GBAA CCCC(=O)N1CCN(C(=O)c2ccc(=O)n(C)n2)[C@H]2CS(=O)(=O)C[C@H]21 82097830 UDOZIKNTWVGZBM-OLZOCXBDSA-N 382.442 -0.970 0 50 GBAA CN1C(=O)[C@H](CC(=O)N2CCCN(c3ccc(C(N)=O)cn3)CC2)N(C)C1=O 1775980558 CTXHUIUFMIKZLB-ZDUSSCGKSA-N 388.428 -0.498 0 50 GBAA Cn1cc(N2CCN(CC(=O)N3CC4(CN)CCC3CC4)S2(=O)=O)cn1 2325878478 QXOPNKKMCGHNSH-UHFFFAOYSA-N 382.490 -0.483 0 50 GBAA COc1ccccc1CC(=O)N1C[C@@H]2CN(C(=O)CNS(C)(=O)=O)CC[C@@H]21 1775981516 VRZPTSJNWJTKOD-GJZGRUSLSA-N 395.481 -0.154 0 50 GBAA O=C(N1CCO[C@@H](CN2CCC(O)CC2)[C@@H]1c1ccccc1)C1(CO)CNC1 1857720869 OOQPBIZFFPFCLV-OALUTQOASA-N 389.496 -0.006 0 50 GBAA Cc1c[nH]c(CN2CCN(CCC(=O)O)[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1=O 92045640 MSBKYWBDEVSYSK-CABCVRRESA-N 383.470 -0.250 0 50 GBAA CCn1cnnc1CCNc1nccc(N2CCN[C@H]3CS(=O)(=O)C[C@H]32)n1 97294633 IYJLPROPINJJHL-QWHCGFSZSA-N 392.489 -0.682 0 50 GBAA COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)NC[C@H]2CN3CCN2CC3)c1 269498057 PLCUQGHKOWDKTD-AWEZNQCLSA-N 397.453 -0.462 0 50 GBAA CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1 4097839 HKIKAXXIWJHWLY-ZIIYPAMZSA-N 394.376 -0.547 0 50 GBAA biogenic,in-vitro O=C(C1CCC1)N1CCN(C(=O)c2c[nH]c(=O)cn2)[C@H]2CS(=O)(=O)C[C@H]21 72429250 MYJKZEZCCJCKHW-OLZOCXBDSA-N 380.426 -0.980 0 50 GBAA CCNC(=O)CN1CCN(C(=O)[C@H](c2cccnc2)N2CCOCC2)CC1 82109708 XHDTYSURDQWFNI-SFHVURJKSA-N 375.473 -0.265 0 50 GBAA CN(C)Cc1nnc(C2CCN(C(=O)c3c[nH]nc3-n3cnnn3)CC2)n1C 96153039 IGAVVQATSSHJIX-UHFFFAOYSA-N 385.436 -0.405 0 50 GBAA Cc1nc(C2CCN(C(=O)NC[C@@H]3CN(S(C)(=O)=O)CCO3)CC2)n[nH]1 584888809 NZQMLCOZYHYKNC-CYBMUJFWSA-N 386.478 -0.337 0 50 GBAA CCc1nn(C)c(Cl)c1CN1CC[C@H](NS(=O)(=O)N(C)C)[C@@H](O)C1 1565527148 PJEKAYOZSKRVOL-STQMWFEESA-N 379.914 -0.033 0 50 GBAA NS(=O)(=O)c1cccc(S(=O)(=O)c2cccc(S(N)(=O)=O)c2)c1 2497197 RUJBBTCBAOLDOI-UHFFFAOYSA-N 376.437 -0.186 0 50 GBAA CNS(=O)(=O)CCNC(=O)C[C@H]1COc2ccc(C(=O)N(C)C)cc2N1C 71753799 ACJAQMAGKBUTRG-ZDUSSCGKSA-N 398.485 -0.359 0 50 GBAA CC(CO)(CO)CNC(=O)c1cccc(S(=O)(=O)N2CCC[C@@H]2C(N)=O)c1 215561821 DRJJEOWCYYENIO-CQSZACIVSA-N 399.469 -0.954 0 50 GBAA Nc1nc(O)c2nc(NCc3ccccc3)n([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1 239164961 NFPWPUKNJIRZPK-JDTTZNEISA-N 388.384 -0.662 0 50 GBAA NC(=O)Cn1cc(C[C@@H]2NC(=O)N(CCCOc3ccc(F)cc3)C2=O)nn1 275348385 SWTWJJGPNKNAIF-AWEZNQCLSA-N 390.375 -0.166 0 50 GBAA O=C(COc1ccccc1)NC[C@@H]1CCCN(C(=O)CN2C(=O)CNC2=O)C1 952972139 DHBXUCJGELOFAZ-AWEZNQCLSA-N 388.424 -0.028 0 50 GBAA O=C(NCc1nnnn1-c1ccccc1)[C@@H]1CNC[C@@H](C(=O)N2CCOCC2)C1 1565512619 ROWPEZNWBYQONU-GJZGRUSLSA-N 399.455 -0.637 0 50 GBAA Cc1nn(C)cc1C(=O)N1CCN(C(=O)C2CCC2)[C@@H]2CS(=O)(=O)C[C@@H]21 77504373 WLRCBJGZAQLFIE-CABCVRRESA-N 380.470 -0.021 0 50 GBAA Cc1ccc(CN2CCN(C(=O)Cn3cncn3)[C@H]3CS(=O)(=O)C[C@H]32)o1 77520401 XTHIFHJQGSSEAO-CABCVRRESA-N 379.442 -0.310 0 50 GBAA C[C@H]1CN(C(=O)[C@H](C)S(C)(=O)=O)C[C@@H](C)N1C(=O)[C@H](C)S(C)(=O)=O 408282418 WOGUEZNHRRQLOP-USZNOCQGSA-N 382.504 -0.700 0 50 GBAA Cn1nc2n(c1=O)C[C@H](C(=O)NC13C[C@@H]4C[C@H](C1)CC(n1ncnn1)(C4)C3)CC2 670467126 WOGOAAUSICLZKQ-UFKIDYELSA-N 398.471 -0.005 0 50 GBAA COc1cccc(N2C[C@H](NC(=O)N[C@H]3CS(=O)(=O)C[C@@H]3OC)CC2=O)c1 888101349 LJYTWDQJNYUPNF-UGFHNGPFSA-N 397.453 -0.088 0 50 GBAA Cc1ccc(CN2C[C@@H]3CN(C(=O)CN4C(=O)CNC4=O)C[C@@]3(CO)C2)s1 1772805194 HLXLMPRIKIIKMS-FZKQIMNGSA-N 392.481 -0.139 0 50 GBAA CCN(Cc1ccc(CN(C)S(C)(=O)=O)o1)[C@H]1CS(=O)(=O)C[C@@H]1O 63845799 YVFKRAHCUMIFAE-KBPBESRZSA-N 380.488 -0.349 0 50 GBAA CCc1noc(C)c1C(=O)N1CCN(CCC(=O)O)[C@@H]2CS(=O)(=O)C[C@@H]21 91893696 OTRDYTUDWBHPPU-OLZOCXBDSA-N 385.442 -0.056 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2cnc(-c3ccncc3)nc2)C[C@H]1O 1857736806 WPFNUXONPUEZRA-LSDHHAIUSA-N 391.453 -0.137 0 50 GBAA O=c1cc(CN2CCN(Cc3ccccc3)[C@@H]3CS(=O)(=O)C[C@@H]32)[nH]c(=O)[nH]1 97660719 WPOOLPZMJSANHI-CVEARBPZSA-N 390.465 -0.453 0 50 GBAA COc1cnc(C)cc1C(=O)N[C@@H]1C[C@H](C(=O)NCCOCCO)C[C@H]1O 2100537232 JXTHLTLOXKCNPF-NWANDNLSSA-N 381.429 -0.607 0 50 GBAA CN(CC(=O)O)C(=O)COc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O 2325897197 QUPWEHHHNQJDPH-GFCCVEGCSA-N 389.364 -0.631 0 50 GBAA CCOCc1nnc(N2C[C@H](C(=O)NCCc3ncnn3C)CC2=O)s1 1857720565 ZXBRVYCNIUDVIM-SNVBAGLBSA-N 379.446 -0.085 0 50 GBAA Cc1cn(CCNC(=O)[C@@H]2C[C@H](O)[C@@H](NC(=O)c3c(C)c(C)nn3C)C2)nn1 1875243883 CAYDXTKROVFKQG-KKUMJFAQSA-N 389.460 -0.377 0 50 GBAA O=C1NCCN(Cc2ccccc2F)[C@H]1CC(=O)N1CCN(CCO)CC1 12717142 AGCOFGZELSUXOJ-KRWDZBQOSA-N 378.448 -0.347 0 50 GBAA CCNC(=O)[C@@H]1C[C@@H](n2cc(CN(C)C(=O)N3CCN(C)CC3)nn2)CN1 67973871 KAKKHXZYVSFBMJ-CABCVRRESA-N 378.481 -0.884 0 50 GBAA CN(C)c1cnn(CC(=O)N2CCC[C@@H](C(=O)N3CCOCC3)C2)c(=O)c1 95528203 PWLBNRLXMFEFGG-CQSZACIVSA-N 377.445 -0.593 0 50 GBAA Cc1noc(C)c1S(=O)(=O)N[C@@H](C)C(=O)N1CCS(=O)(=O)C[C@@H](C)C1 225462750 KPTSFBZZHQMXFH-ONGXEEELSA-N 393.487 -0.149 0 50 GBAA Cc1c(C)[n+]([O-])c([C@H](c2cccnc2)C2C(=O)NC(=O)NC2=O)n1CC(=O)O 409415342 BKVHUYWAOCBQNX-GFCCVEGCSA-N 387.352 -0.668 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2ccc(Cn3cccn3)o2)C[C@@H]1O 1857718350 FPMYSMRTHAURBU-JSGCOSHPSA-N 382.442 -0.151 0 50 GBAA CCCS(=O)(=O)N1CCC(CNC(=O)[C@H]2CCCN(CC(N)=O)C2)CC1 1506422266 POTNBSBETBOENK-HNNXBMFYSA-N 388.534 -0.248 0 50 GBAA CN1CCC2(CC1)CN(S(=O)(=O)CC[C@@H]1CCS(=O)(=O)C1)CCO2 1772816500 SSJVJACNENOMMA-AWEZNQCLSA-N 380.532 -0.062 0 50 GBAA CNC(=O)C[C@@H]1CCN(C(=O)c2cn3c(n2)CCN(C(=O)c2cn[nH]c2)CC3)C1 1875248721 JNZXLFYXWAGJPS-ZDUSSCGKSA-N 399.455 -0.097 0 50 GBAA CN1CCN([C@H]2CCN(S(=O)(=O)c3cn(C)cn3)C[C@H]2CCC(=O)O)CC1 91548616 UCHZFUDLYYHGMC-CABCVRRESA-N 399.517 -0.089 0 50 GBAA CN(C)CCN1C[C@]2(CCCN(C(=O)Cc3cc(=O)[nH]nc3O)C2)CCC1=O 91894027 SXFITTKCQHFJME-LJQANCHMSA-N 391.472 -0.189 0 50 GBAA CS(=O)(=O)N(CC(=O)O)C[C@H]1CN(C(=O)c2cn3ccccc3n2)CCO1 262981811 UGIGVCSMTABKBM-GFCCVEGCSA-N 396.425 -0.479 0 50 GBAA O=C(C1CC1)N1CCN(S(=O)(=O)c2cccnc2)[C@H]2CS(=O)(=O)C[C@H]21 72410372 PBPXUBGXDXIHRS-KGLIPLIRSA-N 385.467 -0.510 0 50 GBAA O=C(NCc1ccon1)c1cccc(S(=O)(=O)NC[C@H]2CNCCO2)c1 215867840 HAZFHSHSZQWJBE-CQSZACIVSA-N 380.426 -0.129 0 50 GBAA CC(=O)NCC(=O)N1CCC[C@@]2(CCc3c(O)nc(N4CCOCC4)nc32)C1 1857695743 WATBEAILIQNIES-LJQANCHMSA-N 389.456 -0.039 0 50 GBAA CCC(=O)N=S1(=O)CCC2(CC1)CN(C(=O)Cn1ncn(C)c1=O)CCO2 2325785102 BNPKNRFSPWHASS-UHFFFAOYSA-N 399.473 -0.622 0 50 GBAA COCCN1C(=O)N(CC(=O)OC)C(=O)C12CCN(Cc1cnn(C)c1)CC2 14741059 MMQRPJXLCCWATP-UHFFFAOYSA-N 393.444 -0.162 0 50 GBAA COc1cccc(CN2C[C@]34C=C[C@H](O3)[C@@H](C(=O)N3CCNC(=O)C3)[C@@H]4C2=O)c1 77379314 RIINPDOKDKKZBW-VZRKHXGSSA-N 397.431 -0.064 0 50 GBAA COCCN(C)C[C@@H]1CN(c2cc(N3CCOCC3)nc(N)n2)C[C@@H]1CO 91664122 BYDAFGPAEYBMCD-HUUCEWRRSA-N 380.493 -0.482 0 50 GBAA Cc1ccc2nc(CN3C[C@H](O)[C@H](CS(=O)(=O)N(C)C)C3)cc(=O)n2c1 1529119106 SFOIDMZDZUGUOD-ZFWWWQNUSA-N 380.470 -0.313 0 50 GBAA O=C(O)CN1C[C@@H]2COC[C@H](C1)N(Cc1cnc(N3CCOCC3)nc1)C2 1704310865 UXMALDYGPJEKFT-HOTGVXAUSA-N 377.445 -0.470 0 50 GBAA CN(C)C(=O)[C@H]1CCS(=O)(=O)C12CN(C(=O)CN1CCCCCC1=O)C2 1857530781 IAAOACSEWXNNCU-CYBMUJFWSA-N 385.486 -0.507 0 50 GBAA CN1C(=O)N[C@@H]2CN(c3ncnc4c3ncn4C[C@H](O)[C@@H]3CCCO3)CC[C@@H]21 1875269197 MJDKCTTUSYEUDC-RFGFWPKPSA-N 387.444 -0.032 0 50 GBAA Cc1nonc1CNC(=O)[C@@H]1C[C@H](O)[C@@H](NC(=O)c2ccn(C)c(=O)c2)C1 2100541101 VULHDFXHDIOJRB-OBJOEFQTSA-N 375.385 -0.738 0 50 GBAA O=C([C@H]1OCC(=O)N(C2CC2)[C@@H]1c1cccnc1)N1CCN(c2nc[nH]n2)CC1 2100556136 DLBPEIHFFGNOQZ-SJORKVTESA-N 397.439 -0.021 0 50 GBAA CCCCCOC(=O)Cn1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C 4949925 ZFKZHRWEJGKEOT-UHFFFAOYSA-N 392.460 -0.092 0 50 GBAA Cn1cc(C(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)c2ccccn2)C3)c(=O)[nH]c1=O 95361832 JFFIGOFZLMGPMB-QWHCGFSZSA-N 383.408 -0.155 0 50 GBAA CS(=O)(=O)N1CCC(NC(=O)[C@H]2CC(=O)N(Cc3ccncc3)C2)CC1 95510111 DJJHLWIRJBDXHU-AWEZNQCLSA-N 380.470 -0.030 0 50 GBAA Cc1cccc(Cn2c(N(CCO)CCO)nc3c2c(=O)n(C)c(=O)n3C)c1 891958 REXPJXYNNFOLMW-UHFFFAOYSA-N 387.440 -0.419 0 50 GBAA Cn1cc(S(=O)(=O)N2CCN(c3ncccc3Cl)CC2)c(=O)n(C)c1=O 53669262 PZMBYWWPBSNWNB-UHFFFAOYSA-N 399.860 -0.357 0 50 GBAA CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4353234 LPTITAGPBXDDGR-UVPYHEFZSA-N 390.341 -0.367 0 50 GBAA biogenic,in-vitro Cc1cccc(Cn2c(N3CCN(CCO)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 19235098 DKPYWMFYDPZRHB-UHFFFAOYSA-N 398.467 -0.106 0 50 GBAA Nc1ncnc2c1c(I)cn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 27646915 WHSIXKUPQCKWBY-FCKMSMMTSA-N 392.153 -0.770 0 50 GBAA in-vitro C[C@@H](C(=O)NCc1cc2n(n1)CCN(C(=O)N(C)C)C2)N1CCN(C)CC1 91410761 HHSNQQJSXIAKNH-AWEZNQCLSA-N 377.493 -0.368 0 50 GBAA COc1ncc(C(=O)N2CCN(C(=O)N(C)C)[C@H]3CS(=O)(=O)C[C@H]32)cn1 216172495 QZUBWSSLWFGRSY-NEPJUHHUSA-N 383.430 -0.910 0 50 GBAA CN1C[C@@H](C(=O)N2CCO[C@@H]3CN(C(=O)COC4CCCC4)C[C@@H]32)NC1=O 1775997243 YMYHLGSZEZTDAY-SOUVJXGZSA-N 380.445 -0.593 0 50 GBAA COc1nc2c(cc1C(=O)N1C[C@H](O)[C@H](CS(=O)(=O)N(C)C)C1)CCC2 1857737054 VFVUDUBZIIGCIY-WFASDCNBSA-N 383.470 -0.097 0 50 GBAA CN1CCCN(C(=O)[C@@H]2C[C@@H](O)[C@H](NC(=O)CCCn3cncn3)C2)CC1 2356149688 QKXRSYWOHHHZTL-ARFHVFGLSA-N 378.477 -0.522 0 50 GBAA Cn1cc(S(=O)(=O)N2CC3(COc4ccccc4C3)C2)c(=O)n(C)c1=O 2356168597 KKHPCFTYRHYTPD-UHFFFAOYSA-N 377.422 -0.290 0 50 GBAA Nc1nnnn1CC(=O)N1CCC[C@@]2(CCC(=O)N(CCc3c[nH]cn3)C2)C1 91350916 GDXZMVNOYVRBIN-QGZVFWFLSA-N 387.448 -0.548 0 50 GBAA O=C(Cn1nnnc1CN1CCOCC1)N1CCCN(c2ncccn2)CC1 95518078 HIOQAHFGXWKNAA-UHFFFAOYSA-N 387.448 -0.966 0 50 GBAA O=C(O)CCOCCOCCOCCOCCOCCN1C(=O)C=CC1=O 96503541 HFYDLVZXYONWDG-UHFFFAOYSA-N 389.401 -0.531 0 50 GBAA in-vitro O=C(NCCCn1ccnn1)c1cccc(S(=O)(=O)N2CCNCC2)c1 215981535 KASBMTHQVHWQRH-UHFFFAOYSA-N 378.458 -0.308 0 50 GBAA COC[C@H]1CCCN1S(=O)(=O)N1CCN(CC(=O)NC(C)(C)C)CC1 952964174 ODCKQCPATCZURC-CQSZACIVSA-N 376.523 -0.126 0 50 GBAA O=C(CC[C@@H]1NC(=O)NC1=O)NC1CCN(S(=O)(=O)c2ccccc2)CC1 1506425242 DWJCZACQKXCXCD-AWEZNQCLSA-N 394.453 -0.056 0 50 GBAA O=C(NCCOC1CN(C(=O)C2SCCCS2)C1)[C@@H]1COCCO1 1875345631 DNOFNZBENPPZBE-LBPRGKRZSA-N 376.500 -0.058 0 50 GBAA COc1cccc(CN2C[C@]34C=C[C@H](O3)[C@H](C(=O)N3CCNC(=O)C3)[C@H]4C2=O)c1 77379317 RIINPDOKDKKZBW-DBSRCYSRSA-N 397.431 -0.064 0 50 GBAA CCOCCNC(=O)c1cccc(S(=O)(=O)N[C@H](C)c2n[nH]c(=O)[nH]2)c1 95379917 JVPSKYGQNNRPAO-SNVBAGLBSA-N 383.430 -0.096 0 50 GBAA CC(C)C[C@H]1[C@@H](C(=O)NCCCO)C[C@H]2CN(C(=O)c3ncc[nH]3)CC(=O)N21 1857728291 VRUWXMDWUWQSCC-KKUMJFAQSA-N 391.472 -0.004 0 50 GBAA CSCC[C@@H](O)CC(=O)N1CC[C@@H]2[C@@H](CCN2C(=O)[C@H]2CNC(=O)N2)C1 2325878385 NOWONQWCSWVBMC-REWJHTLYSA-N 384.502 -0.379 0 50 GBAA CCN(CC)C(=O)N1CCN(C(=O)c2cccnn2)[C@@H]2CS(=O)(=O)C[C@@H]21 216716193 UQJDXNXMYRULDS-KGLIPLIRSA-N 381.458 -0.138 0 50 GBAA Cc1ccc(S(N)(=O)=O)cc1C(=O)N[C@H]1C[C@H](c2nnc(CO)n2C)C1 243893842 AUSIWJFXGGYFQY-XYPYZODXSA-N 379.442 -0.061 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)c1cnc2sccn2c1=O 1940196057 HBLNDPJWEMDYHZ-GXSJLCMTSA-N 386.455 -0.608 0 50 GBAA O=C(O)CCNC(=O)COc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O 2325896848 IQNQDIBBQYOBAO-LBPRGKRZSA-N 389.364 -0.583 0 50 GBAA CS(=O)(=O)CCC(=O)N[C@H]1C[C@H](C(=O)NCCc2ccncc2)C[C@@H]1O 2356161906 OYYXJYDRZMIFOY-KKUMJFAQSA-N 383.470 -0.569 0 50 GBAA CN(C)S(=O)(=O)N1CCC(N2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1 71747144 RSNXFAPURUQOIY-OAHLLOKOSA-N 388.534 -0.172 0 50 GBAA Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc3c(c2F)CCNC3)n(C)c1=O 261784414 SVQOQZQEQLPGOU-UHFFFAOYSA-N 386.387 -0.143 0 50 GBAA Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1NC(=O)CCNS(C)(=O)=O 1465437298 WPTZMKCEWSKNNX-LLVKDONJSA-N 378.476 -0.263 0 50 GBAA Cn1ccc(C(=O)N2CCN(Cc3cccnc3)[C@@H]3CS(=O)(=O)C[C@@H]32)n1 77504711 SIOKVHKZJWYIAG-CVEARBPZSA-N 375.454 -0.061 0 50 GBAA C[C@@H]1CN(C(=O)C(=O)NCC[C@](O)(c2nccn2C)C(F)(F)F)CCO1 253407809 LGRHSEZVWCERLE-YGRLFVJLSA-N 378.351 -0.076 0 50 GBAA COc1cccc(C(=O)N2CCO[C@H](CN(CC(=O)O)S(C)(=O)=O)C2)c1 262733429 BGOGANVRNREPEP-AWEZNQCLSA-N 386.426 -0.118 0 50 GBAA O=C(NC[C@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1)c1cc(=O)[nH][nH]1 299797816 STGHVVHCCYEWQR-HNNXBMFYSA-N 391.472 -0.218 0 50 GBAA Cc1nnc(N2C[C@@H](C(=O)N3CCC4(CC3)CNC(=O)CO4)CC2=O)s1 2356169509 CZYGPVKXFDWTMQ-NSHDSACASA-N 379.442 -0.293 0 50 GBAA C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 3808779 DMJNNHOOLUXYBV-PQTSNVLCSA-N 383.470 -0.308 0 50 GBAA fda Cn1cc(S(=O)(=O)N2CC[C@H](N3CCOCC3)[C@H](CCC(=O)O)C2)cn1 91416893 IYKUBBQXYHUSND-HIFRSBDPSA-N 386.474 -0.004 0 50 GBAA O=C(Cn1nnnc1CN1CCCC1)NCCc1nc2ccccc2c(=O)[nH]1 95507328 CASWMRRDDLUNMV-UHFFFAOYSA-N 382.428 -0.136 0 50 GBAA COCCN1CC[C@H](NC(=O)C23CC(CNC(C)=O)(C2)OC32CCNCC2)C1 1875393371 LUWPPFMKXOODFD-IVMQYODDSA-N 394.516 -0.369 0 50 GBAA COc1cccc(COCC(=O)N2CC3(C2)[C@@H](C(N)=O)CCS3(=O)=O)c1 1875396084 VGUNWHIKOKZZOE-CQSZACIVSA-N 382.438 -0.287 0 50 GBAA Cn1c(O)c([C@H]2c3ccccc3Oc3c2c(=O)n(C)c(=O)n3C)c(=O)n(C)c1=O 4165947 BAGFUWCHJAATEK-LLVKDONJSA-N 398.375 -0.527 0 50 GBAA COC[C@@H](C)OC[C@@H](O)CN1CCc2nnc(N3CCN(C)CC3)cc2C1 952895604 XYXKCJYWSDIMMH-WBVHZDCISA-N 379.505 -0.001 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NS(=O)(=O)N(C)Cc1ccccc1 1704342327 MDMUPHKGSUBUDV-LSDHHAIUSA-N 391.515 -0.141 0 50 GBAA Cc1nnnn1-c1ccc(N(CC(=O)N2CCOCC2)S(C)(=O)=O)cc1 2356139542 RJABQJFVAONKLU-UHFFFAOYSA-N 380.430 -0.404 0 50 GBAA O=C([C@@H]1CNC[C@H](C(=O)N2CCN(c3cnccn3)CC2)C1)N1CCOCC1 91650401 SPUADFOFBUXNMR-CVEARBPZSA-N 388.472 -0.790 0 50 GBAA COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)[C@H]1CNC(=O)C1)CC2 95511093 YIPGBNNDQSLSIU-GFCCVEGCSA-N 375.429 -0.605 0 50 GBAA COC(=O)[C@@]1(CO)N[C@@H](c2ccc(-n3cccn3)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21 248017950 GTFBPTGDOKBKCI-XLPNERPQSA-N 384.392 -0.348 0 50 GBAA Cc1ccc(O[C@H]2CCN(S(=O)(=O)c3cn(C)c(=O)n(C)c3=O)C2)cn1 328625088 KKFOUYNBLOKOPY-ZDUSSCGKSA-N 380.426 -0.371 0 50 GBAA COCC(=O)N1CCN(C(=O)Cc2ccccc2OC)[C@H]2CS(=O)(=O)C[C@H]21 77487526 KOBYUIKCGQPSQD-LSDHHAIUSA-N 396.465 -0.280 0 50 GBAA CO[C@H]1C[C@@H](C(N)=O)N(c2ncnc3c2ncn3C[C@@H](O)[C@H]2CCCO2)C1 888097288 GVJLGDRNBOYYCO-WUHRBBMRSA-N 376.417 -0.555 0 50 GBAA COCCN1CC[C@@H](NC(=O)C(=O)NC[C@]2(c3cnn(C)c3)CCCO2)C1 930010415 SZEWQQAADNFGCA-QAPCUYQASA-N 379.461 -0.621 0 50 GBAA Cc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c3c(c(=O)oc2c1)CCC3 1857525465 AAAACIDXVXFWLZ-UNMDQXAASA-N 378.377 -0.231 0 50 GBAA COCCn1nnc([C@@H]2CN(C(=O)Cn3c(=O)oc4ccccc43)CCO2)n1 1857719957 XPNALIOAWJNVLV-AWEZNQCLSA-N 388.384 -0.173 0 50 GBAA C[C@H](C(=O)OCC(=O)N1CCCC[C@@H]1C(N)=O)S(=O)(=O)C1CCOCC1 1319314633 UKLAWLTVEGTAIV-DGCLKSJQSA-N 390.458 -0.622 0 50 GBAA CCC(=O)N1CC(=O)N2[C@@H](C[C@H](C(=O)NCc3nc(=N)[nH][nH]3)[C@@H]2CC(C)C)C1 1857717257 ZVPRXUSFVXTWNM-AVGNSLFASA-N 391.476 -0.283 0 50 GBAA CO[C@@H]1CC[C@H](C(=O)N2CCCNC(=O)C2)C[C@H]1NC(=O)c1cnccn1 1875246271 DJCAECIQOMUTDJ-GZBFAFLISA-N 375.429 -0.261 0 50 GBAA NCCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCN)C(=O)NCc1ccccc1 211560006 CTUFKZFWHRPQEC-JKSUJKDBSA-N 375.473 -0.524 0 50 GBAA CN(C)c1cccc(C(=O)N[C@H]2CS(=O)(=O)C[C@H]2NC(=O)c2cn[nH]c2)c1 1775981670 MRDKVWNCUFKOIZ-LSDHHAIUSA-N 391.453 -0.199 0 50 GBAA CNC(=O)c1ccc(=N[C@H]2C[C@H]3COc4ccccc4S(=O)(=O)N3C2)[nH]n1 1857701479 VWWMRKGKHGYMQV-RYUDHWBXSA-N 389.437 -0.106 0 50 GBAA CN1C[C@@H]2COC[C@H](C1)N(S(=O)(=O)c1ccc3nc(O)n(C)c(=O)c3c1)C2 1875247626 YPUWXJVIMZQJDI-RYUDHWBXSA-N 394.453 -0.410 0 50 GBAA NC(=O)c1cccc(CN2CCN(C(=O)c3coc(S(N)(=O)=O)c3)CC2)c1 1875404708 REEUKTPZFXHJLZ-UHFFFAOYSA-N 392.437 -0.016 0 50 GBAA CNC(=O)CN(C)C(=O)C[C@H]1COc2ccc(C(=O)NCCOC)cc2N1C 71576003 AVVUDPYVPDNIPS-AWEZNQCLSA-N 392.456 -0.146 0 50 GBAA COc1cc(C(=O)O)ccc1OCC(=O)N1CCN[C@H]2CS(=O)(=O)C[C@H]21 77436885 KFBNYYFHAHLIFQ-NWDGAFQWSA-N 384.410 -0.630 0 50 GBAA CC(C)NS(=O)(=O)NCCNC(=O)[C@H](C)N1C(=O)NC2(CCCC2)C1=O 225446136 ZWOCDWWSWGINFF-NSHDSACASA-N 389.478 -0.812 0 50 GBAA Cn1cc(S(=O)(=O)N2CCC(CNC(=O)C3CCC3)CC2)c(=O)n(C)c1=O 952986183 YTYSMHVTBVFVRI-UHFFFAOYSA-N 398.485 -0.599 0 50 GBAA Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1NC(=O)CCNS(C)(=O)=O 1465437299 WPTZMKCEWSKNNX-NSHDSACASA-N 378.476 -0.263 0 50 GBAA O=C(CN1CCCNC1=O)N[C@@]12CCC[C@@H]1N(c1nccn3nnnc13)CC2 1775991774 MTBVUXLVRLZFNJ-YVEFUNNKSA-N 385.432 -0.448 0 50 GBAA CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1OC(C)=O 15205407 OVPIZHVSWNOZMN-QRJUGERDSA-N 389.357 -0.794 0 50 GBAA O=C(NS(=O)(=O)C1(C(F)F)CC1)C1=CN2CCS(=O)(=O)N=C2C=C1 861164752 FVGHJLTWSZEJQF-UHFFFAOYSA-N 381.382 -0.272 0 50 GBAA CN(C)C(=O)CN1CCC2(CC1)CC(=O)N(CC[C@@H]1COCCO1)CCO2 1857691445 LJZREMABLOUTKU-MRXNPFEDSA-N 383.489 -0.036 0 50 GBAA C[C@H](C(=O)NCCc1nnc2c(=O)n(C)ccn12)n1cnc2c(N)ncnc21 1875344080 DCSBZRZHPFZOEO-SECBINFHSA-N 382.388 -0.930 0 50 GBAA Cn1c(N2CC[C@@H](NCc3ccc4oc(=O)n(C)c4c3)C2)cc(=O)n(C)c1=O 1875397741 LWRRSBDFIOUJRV-CYBMUJFWSA-N 385.424 -0.103 0 50 GBAA Cn1cc(-n2nc(CC(N)=O)nc2[C@H]2OCC(=O)N[C@@H]2c2ccccc2)cn1 2100545288 NCVKHXLYQPDJCB-SJORKVTESA-N 381.396 -0.043 0 50 GBAA Cc1ccc(S(=O)(=O)NCCCNC(=O)Cc2cnc(O)n(C)c2=O)cc1 670465086 IWODONDSQAMRNU-UHFFFAOYSA-N 394.453 -0.178 0 50 GBAA CCOCc1nnc(N2C[C@H](C(=O)NCCS(=O)(=O)NC)CC2=O)s1 1857722715 LSWPRIJCHTUCGD-SECBINFHSA-N 391.475 -0.907 0 50 GBAA CCN1CCC[C@@H](N2CC(NC(=O)c3cccn(CCOC)c3=O)C2)C1=O 2325783290 KWLUZHCJKFMKMK-MRXNPFEDSA-N 376.457 -0.080 0 50 GBAA C[C@@H](O)[C@H](N)C(=O)N1CCc2c(cccc2S(=O)(=O)N2CCOCC2)C1 77389865 OUTNRGSWHRNJBP-WBMJQRKESA-N 383.470 -0.700 0 50 GBAA O=C(C1CC1)N1CCN(C(=O)CCCn2cncn2)[C@H]2CS(=O)(=O)C[C@H]21 77393337 IVGDIZBCEGGHQK-UONOGXRCSA-N 381.458 -0.695 0 50 GBAA COCC(=O)N1CCN(C)C[C@@H]1C(=O)N1CCOc2ccc(CO)cc2C1 220557534 INGLFJFKTLAKMN-MRXNPFEDSA-N 377.441 -0.311 0 50 GBAA Cc1cnn(CC(=O)N2CCS(=O)(=O)[C@@H](CC(=O)NCC(F)(F)F)C2)c1 952883255 VMORVJPQWRXKLE-NSHDSACASA-N 396.391 -0.114 0 50 GBAA CC(C)(C)NC(=O)CCN1CCN(CCC(=O)O)[C@H]2CS(=O)(=O)C[C@H]21 1565528929 PEFRBHYBSBUVBO-OLZOCXBDSA-N 375.491 -0.451 0 50 GBAA CN(Cc1cnccn1)c1nccc(N2CCN[C@@H]3CS(=O)(=O)C[C@@H]32)n1 1073384969 DKIMLRCPFYQNGZ-KGLIPLIRSA-N 375.458 -0.522 0 50 GBAA CN(Cc1cccnc1)C[C@H](O)C1CCN(C(=O)CN2C(=O)CNC2=O)CC1 1857725754 LKFAAIXZXGNNTM-INIZCTEOSA-N 389.456 -0.335 0 50 GBAA O=C(NC[C@@H]1[C@@H](c2ccccc2)[C@]12CN(CCCO)C[C@@H]2O)c1c[nH]c(=O)cn1 2100482452 AFIRVQKZYGKLNT-UKHYVGRKSA-N 398.463 -0.041 0 50 GBAA CCc1cc(N2CCN(C(=O)c3cn(CCN4CCNCC4)nn3)CC2)ncn1 77457414 VXJPKVZEQSTTJK-UHFFFAOYSA-N 399.503 -0.502 0 50 GBAA CC[C@H](C)NC(=O)CN1CCN(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)CC1 229683266 REFCDBHHZVWTGT-KKUMJFAQSA-N 376.523 -0.127 0 50 GBAA CN(Cc1cnn(C)c1)c1nccc(N2CCN[C@@H]3CS(=O)(=O)C[C@@H]32)n1 1073244586 WQPOGBCIWGSDII-KGLIPLIRSA-N 377.474 -0.578 0 50 GBAA CCOC(=O)C1CCN(Cc2c(C(=O)OC)nnn2-c2nonc2N)CC1 55554963 ABXNJPFYSDWLCP-UHFFFAOYSA-N 379.377 -0.206 0 50 GBAA Cc1ccnn1CCC(=O)N1CC[C@]2(O)CCN(S(=O)(=O)N(C)C)C[C@@H]2C1 247964559 RQYKZVMSVFWXTB-RDJZCZTQSA-N 399.517 -0.327 0 50 GBAA CN(C)C(=O)CN1CCC2(CC1)CC(=O)N(CC[C@H]1COCCO1)CCO2 1857691444 LJZREMABLOUTKU-INIZCTEOSA-N 383.489 -0.036 0 50 GBAA Cn1c(=O)c2c(nc(CN3CCCCC3)n2CCN2CCOCC2)n(C)c1=O 6174407 ZOTZVWBYUQFIJC-UHFFFAOYSA-N 390.488 -0.248 0 50 GBAA CCn1c(CC2CCN(C(=O)CN3C(=O)NC(=O)C3(C)C)CC2)n[nH]c1=O 65404910 QZLOWBYQQRBIQQ-UHFFFAOYSA-N 378.433 -0.297 0 50 GBAA Cc1cnn(CC(=O)N2C[C@@H]3OC(=O)N(CCCN4CCOCC4)[C@@H]3C2)c1 216495613 LVPCIVOJKZIKDV-CVEARBPZSA-N 377.445 -0.055 0 50 GBAA Cc1nc(CN2CCN(C(=O)c3ccccn3)[C@H]3CS(=O)(=O)C[C@H]32)no1 1565526489 YBQLJUJBNLTDEH-KGLIPLIRSA-N 377.426 -0.103 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)c1cccc(-n2cnnc2)n1 1704305971 YJHYUDVZKPSEHQ-WCQYABFASA-N 380.430 -0.702 0 50 GBAA NC(=O)CN1C[C@@H]2CN(C(=O)CCn3cnnn3)C[C@]2(CCc2ccccc2)C1 1772711941 YXTDFOFVKBGRQE-XLIONFOSSA-N 397.483 -0.058 0 50 GBAA O=C(CN1CCOC1=O)N[C@@H]1CN2CCCC[C@@]2(C(=O)NCc2cc[nH]n2)C1 1857704594 YTZHDZKBPUZALP-KSSFIOAISA-N 390.444 -0.409 0 50 GBAA Nc1nnc(CCCNC(=O)[C@@H]2CNC[C@@H](C(=O)N3CCOCC3)C2)s1 247643273 IPNAHEYCJDRKHJ-RYUDHWBXSA-N 382.490 -0.746 0 50 GBAA O=C1COc2c(Cl)cc(NC(=O)N[C@H]3CS(=O)(=O)C[C@@H]3O)cc2N1 1565509536 HWMGNLPIRARJTA-UWVGGRQHSA-N 375.790 -0.050 0 50 GBAA Cc1nnc(CN2C[C@H]3CN(C(=O)CCn4cnnn4)C[C@]3(CO)C2)s1 1772711408 YGHRWMOYVLHEOO-WFASDCNBSA-N 378.462 -0.824 0 50 GBAA NS(=O)(=O)c1ccc(NCC(=O)N2CC([C@@H]3CC(=O)NC3=O)C2)c(F)c1 1875361827 DCNFJSMLUFBJQW-JTQLQIEISA-N 384.389 -0.994 0 50 GBAA Cn1cnnc1CCNC(=O)[C@@H]1C[C@@H](O)[C@H](NC(=O)CN2CCCCC2)C1 2356161545 ZKBRHLOPAZXCDP-RRFJBIMHSA-N 378.477 -0.785 0 50 GBAA CC(=O)OC[C@@H]1O[C@H](n2cnc3c(=O)[nH]cnc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O 2083402 SFEQTFDQPJQUJM-SDPXSBNPSA-N 394.340 -0.557 0 50 GBAA biogenic COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)[C@@H]1CNCCO1)CC2 91644386 JXXNYOCUQWGGSA-AWEZNQCLSA-N 377.445 -0.753 0 50 GBAA COc1ccc(C(=O)N2CCCN(C(=O)Cn3ccc(O)nc3=O)CC2)cn1 1529180129 BSVHVEDJGAEDCG-UHFFFAOYSA-N 387.396 -0.273 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)c1cccc(OCC(N)=O)c1 1704344511 SMIFSRFEOSQFEZ-GXTWGEPZSA-N 385.442 -0.813 0 50 GBAA CCOC(=O)Cc1nc([C@H](C)NC(=O)c2cc3n(n2)CCN(C)C3=O)n[nH]1 1857668284 ABTXWHFNDVXLPS-VIFPVBQESA-N 375.389 -0.317 0 50 GBAA O=C(CCn1cnnn1)N[C@H]1C[C@H]2COc3ccccc3S(=O)(=O)N2C1 1857677248 STMZSDAGOUTPEM-RYUDHWBXSA-N 378.414 -0.596 0 50 GBAA CC(=O)N1CCCc2ccc(S(=O)(=O)N3CCNS(=O)(=O)CC3)cc21 1875318295 NKUOVFPWVBWWSO-UHFFFAOYSA-N 387.483 -0.091 0 50 GBAA Cc1n[nH]c(C)c1S(=O)(=O)N1CCC[C@H](C(=O)Nn2cnn(C)c2=O)C1 1875361440 SEWABHFFFQLYQA-NSHDSACASA-N 383.434 -0.907 0 50 GBAA CN1CCN(CCCNC(=O)C2CCN(S(=O)(=O)N(C)C)CC2)CC1 20818927 QXHAAHKDBDPNPQ-UHFFFAOYSA-N 375.539 -0.742 0 50 GBAA Cn1cncc1CN[C@@H]1CS(=O)(=O)C[C@H]1C(=O)N1CCOCC2(CCC2)C1 2332237967 SHGNQKHOXJTIJS-HZPDHXFCSA-N 396.513 -0.048 0 50 GBAA COc1cccc(CN2CCC[C@@](O)(CNCCc3n[nH]c(=O)[nH]3)C2=O)c1 67885251 FLCIGFZFZWJXIV-GOSISDBHSA-N 375.429 -0.208 0 50 GBAA Cc1ccccc1CNC(=O)CN1CCN(CCO)[C@@H]2CS(=O)(=O)C[C@@H]21 95358904 UJHWLINTSAUMOB-SJORKVTESA-N 381.498 -0.613 0 50 GBAA Cn1c(=O)n(CC(=O)N2CCC[C@@H](CNS(N)(=O)=O)C2)c2ccccc21 265769284 HTYUCHDZPAKQTK-LBPRGKRZSA-N 381.458 -0.628 0 50 GBAA O=C1NCCN(Cc2ccccc2)[C@H]1CC(=O)N1CCN(c2nc[nH]n2)CC1 426624862 TXLUAHQSOTXEME-INIZCTEOSA-N 383.456 -0.156 0 50 GBAA COCC(=O)N(C)CC(=O)N1CCc2nnc(N3CCN(C)CC3)cc2C1 952894124 PSTHGSAKVXKCOY-UHFFFAOYSA-N 376.461 -0.782 0 50 GBAA CCOC(=O)N1CCN(S(=O)(=O)N2CCC(N3CCNCC3)CC2)CC1 1875283815 CUYIEAZEEJDZQK-UHFFFAOYSA-N 389.522 -0.625 0 50 GBAA NC(=O)c1noc(CN2CCN(Cc3ccccc3)[C@@H]3CS(=O)(=O)C[C@@H]32)n1 95502287 XVPHDPUTSZRYQU-KGLIPLIRSA-N 391.453 -0.348 0 50 GBAA CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OCCOc1ccc(Cl)cc1C 241738594 QYUYQCDGWQAVBZ-JSRQGNBESA-N 389.832 -0.012 0 50 GBAA biogenic CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1cccc(-n2cnnc2)n1 1704341667 YJHYUDVZKPSEHQ-AAEUAGOBSA-N 380.430 -0.702 0 50 GBAA O=C(Cn1cnnn1)N1CCC2(CCC[C@@H]2NS(=O)(=O)N2CCCC2)CC1 1857728446 BPTMUGVCGZFAQF-AWEZNQCLSA-N 397.505 -0.235 0 50 GBAA CCN(C[C@H](O)COc1ccc(OC)cc1)C[C@@H](O)CN(C)S(=O)(=O)O 22205860 UMWZSLZSCIRNRS-KBPBESRZSA-N 392.474 -0.148 0 50 GBAA NC(=O)c1cc(S(=O)(=O)NCC(=O)N2CCOC[C@H]2c2ccccc2)c[nH]1 363588784 INWUPFNZYYDFJQ-HNNXBMFYSA-N 392.437 -0.008 0 50 GBAA CN(C)CCN1CCN(c2cc([C@H]3CCOC3)nc(N3CC(O)C3)n2)CC1 426503569 OLHCZFDTQNHWKS-HNNXBMFYSA-N 376.505 -0.155 0 50 GBAA CCCc1nc(CN(CC)C(=O)N[C@H]2C[C@H]3C(=O)N(C)CC(=O)N3C2)no1 584888140 KEYSNTUPYYYGSY-RYUDHWBXSA-N 378.433 -0.005 0 50 GBAA COCCn1nnc([C@@H]2CN(C(=O)c3cccc(-n4cnnc4)n3)CCO2)n1 1857711932 IYGYWCDCCTUFHO-ZDUSSCGKSA-N 385.388 -0.491 0 50 GBAA Cc1nc2n(c1C(=O)N(C)C)CCN(C(=O)CN1C(=O)OC(C)(C)C1=O)C2 95498155 OOZJURLBGJIRTE-UHFFFAOYSA-N 377.401 -0.007 0 50 GBAA Cc1noc(C)c1CC(=O)N1CCN(C(=O)N(C)C)[C@H]2CS(=O)(=O)C[C@H]21 222302960 OPODZJAOZDZHED-KGLIPLIRSA-N 384.458 -0.175 0 50 GBAA CC[C@H](OC)C(=O)N[C@@H]1CS(=O)(=O)C[C@H]1C(=O)N1CCC(N(C)C)CC1 2332237633 FIEUKJNLHKCSIV-KFWWJZLASA-N 389.518 -0.507 0 50 GBAA CCNC(=O)[C@@H]1C[C@H](NC(=O)c2c[nH]c(=O)[nH]2)CN1Cc1nccn1CC 95511949 CBIBIMVIIDQFRL-AAEUAGOBSA-N 375.433 -0.572 0 50 GBAA O=C(CO)N1CCN(C(=O)Nc2ccc(N3CCCS3(=O)=O)cn2)CC1 1875321343 FGVYPNZVZKHPQB-UHFFFAOYSA-N 383.430 -0.710 0 50 GBAA CN1CCN(CCNC(=O)[C@H]2OCC(=O)N(C3CC3)[C@@H]2c2cccnc2)C1=O 2356146976 CFURCRDTEYWJEH-SJORKVTESA-N 387.440 -0.004 0 50 GBAA O=S1(=O)CC[C@H](CCS(=O)(=O)N2CCN(C3CCOCC3)CC2)C1 1857692489 HDLNTORRYKNSSU-CQSZACIVSA-N 380.532 -0.062 0 50 GBAA Cn1cnc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nn[nH]n3)cc2)c1 1875339365 GZIMKLVYAOZCIE-UHFFFAOYSA-N 384.403 -0.465 0 50 GBAA Cc1nc(C(=O)N2CCN(C(=O)[C@@H]3CC(=O)N[C@H](C)C3)C[C@@H](O)C2)c(C)o1 2325878098 DNSMAJRWSOKQBE-DDTOSNHZSA-N 378.429 -0.149 0 50 GBAA CN1c2cc(C(=O)N3CCOCC3)ccc2OC[C@@H]1CC(=O)NCCC(N)=O 67473230 AOFZYAIYCCDGSE-AWEZNQCLSA-N 390.440 -0.262 0 50 GBAA Cc1nc(CN(C)c2nccc(N3CCN[C@H]4CS(=O)(=O)C[C@H]43)n2)no1 77407448 FKFUYYSPJLBPJS-NWDGAFQWSA-N 379.446 -0.620 0 50 GBAA Cc1cc(CN(C)c2nccc(N3CCN[C@@H]4CS(=O)(=O)C[C@@H]43)n2)no1 248148140 WMFKVFJTIFUHTM-KGLIPLIRSA-N 378.458 -0.015 0 50 GBAA CN1CCN(c2cc(N3CCCN(S(=O)(=O)C4CC4)CC3)ncn2)CC1=O 374569384 HPALGGIPKMATOQ-UHFFFAOYSA-N 394.501 -0.241 0 50 GBAA CNC(=O)c1ccc(S(=O)(=O)N2CCN(CCn3cncn3)CC2)cc1 1506402462 YMZGTNSZODWLNU-UHFFFAOYSA-N 378.458 -0.356 0 50 GBAA CN(C)C(=O)C[C@H]1CN2C[C@H](NC(=O)CCc3ccc(O)nn3)C[C@H]2CO1 1857724361 XANUSPUPQHPWMU-ILXRZTDVSA-N 377.445 -0.449 0 50 GBAA CS(=O)(=O)N1CCCN(C(=O)[C@@H]2CC(=O)N(Cc3ccccn3)C2)CC1 42362471 ZDJYBKXYMXEXEF-CQSZACIVSA-N 380.470 -0.076 0 50 GBAA O=C(NCCNC(=O)[C@H]1CNC[C@@H](C(=O)N2CCOCC2)C1)c1cccnc1 96152513 PMDCZWCGSPTSII-CVEARBPZSA-N 389.456 -0.988 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)Cn1cnc2ccccc2c1=O 1875246170 JMUHPZFLXLDLKV-SWLSCSKDSA-N 394.453 -0.581 0 50 GBAA CCNC(=O)[C@@H]1C[C@H](NC(=O)CNC(N)=O)CN1C(=O)c1cccc(C)c1 96141737 DQXCBTWPMRADMV-KBPBESRZSA-N 375.429 -0.501 0 50 GBAA CNS(=O)(=O)N1CCN(CC(=O)NCCOc2ccc(Cl)cc2)CC1 253430061 PNFITZJSSORGNQ-UHFFFAOYSA-N 390.893 -0.083 0 50 GBAA Cc1nsnc1C(=O)N[C@@H]1C[C@@H](C(=O)NCCn2ccnn2)CC[C@H]1O 1875247614 MKOPVESZOZPQLP-QJPTWQEYSA-N 379.446 -0.486 0 50 GBAA CN1CCOCCOCCOCCN(C)CCOCCOCCOCC1 4661801 HOTIQIAWXKDYJY-UHFFFAOYSA-N 378.510 -0.037 0 50 GBAA O=C(CN1C(=O)CNC1=O)N1CCc2nnc(CCc3ccccc3)n2CC1 67789987 RWVOOCGIBGACOP-UHFFFAOYSA-N 382.424 0.000 0 50 GBAA CC[C@H](CO)N1CCN(CC(=O)N2CCc3cc(S(N)(=O)=O)ccc32)CC1 332345872 TTZDTXISBWBWAS-OAHLLOKOSA-N 396.513 -0.388 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)c1nnc(O)c2ccccc12 1704336805 PPRIHBGTFINKAR-GXFFZTMASA-N 380.426 -0.028 0 50 GBAA O=C(c1ccccn1)N1CCN(C(=O)c2cccnn2)[C@H]2CS(=O)(=O)C[C@H]21 77322562 ZMZZBLAGZIXJOG-CABCVRRESA-N 387.421 -0.365 0 50 GBAA Cc1ccc(CC(=O)N2CCO[C@H](CN(CC(=O)O)S(C)(=O)=O)C2)cn1 328606030 QEBJABKZNSNKIO-AWEZNQCLSA-N 385.442 -0.494 0 50 GBAA Cc1noc(C)c1CC(=O)N1CCO[C@H](CN(CC(=O)O)S(C)(=O)=O)C1 435706920 UKDLNSTVSDFUGY-LBPRGKRZSA-N 389.430 -0.592 0 50 GBAA COc1cc(C(=O)NCCOCCOCc2cn(C3(C(=O)O)CC3)nn2)[nH]n1 1875355565 MXSPQBXMNQQIRP-UHFFFAOYSA-N 394.388 -0.453 0 50 GBAA Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCN(CCc2ccncc2)CC1 36044207 GZQMBCFXQCFHKI-UHFFFAOYSA-N 379.442 -0.684 0 50 GBAA Cn1c(C(=O)N2C[C@@H]3CN(C(=O)c4cccc(N)n4)CC[C@@H]32)cc(=O)n(C)c1=O 1800414925 YTGHZHCQNCFNBC-AAEUAGOBSA-N 398.423 -0.952 0 50 GBAA CC(C)NC(=O)N1C[C@H]2[C@H](NC(=O)c3ccc(O)nc3)CS(=O)(=O)[C@H]2C1 1857690350 HYUOMIPNUNMXBY-XQQFMLRXSA-N 382.442 -0.268 0 50 GBAA COc1ccc2c(c1)nc(CNC(=O)CN1CCN(S(C)(=O)=O)CC1)n2C 474829310 DIGNKDQKMLXUEZ-UHFFFAOYSA-N 395.485 -0.225 0 50 GBAA CCn1ccc(C(=O)N2CCN(c3ncccn3)[C@H]3CS(=O)(=O)C[C@H]32)n1 1565525530 UJGGFYHIAFJCSI-KGLIPLIRSA-N 376.442 -0.179 0 50 GBAA COCC(=O)N1CCN(C(=O)Cc2csc(C)n2)[C@@H]2CS(=O)(=O)C[C@@H]21 1565528974 ZJNVSDLQVGUXHI-OLZOCXBDSA-N 387.483 -0.523 0 50 GBAA CC(=O)NCC(=O)N1CCC2(CC1)OCC[C@@](C)(NC(=O)C1(C)CC1)[C@@H]2O 1704336191 VAVYBPRAIHSPJP-MAUKXSAKSA-N 381.473 -0.060 0 50 GBAA Cn1cc(C(=O)N2CCCN(CC(=O)NC[C@@H]3CCCO3)CC2)ccc1=O 1772711185 FXPGDLUYSRNGGK-INIZCTEOSA-N 376.457 -0.172 0 50 GBAA O=C(NCCc1cc[nH]n1)c1cn2c(n1)CCN(C(=O)CCn1cnnn1)CC2 1875243279 ZKAZBPCXUKYXFB-UHFFFAOYSA-N 398.431 -0.960 0 50 GBAA CCCn1cc(CNC(=O)[C@H]2CC[C@H](NC(=O)Cn3cnnn3)[C@@H](O)C2)cn1 2356143868 YYDMFDKFQFKLRR-KKUMJFAQSA-N 390.448 -0.758 0 50 GBAA O=C1CN(CC(=O)N[C@H]2CCOC[C@@H]2Oc2ccc(C(=O)O)cc2)CCN1 1565516071 AVFHCIOIOMBWDL-GJZGRUSLSA-N 377.397 -0.531 0 50 GBAA CNC(=O)CN(C)Cc1ccc(OC)cc1OC[C@@H](O)CN1CCN(C)CC1 95508221 YIVMYEDHKHPZJU-KRWDZBQOSA-N 394.516 -0.140 0 50 GBAA CNC(=O)C[C@H]1CCN(C(=O)c2cn3c(n2)CCN(C(=O)c2cn[nH]c2)CC3)C1 1875248720 JNZXLFYXWAGJPS-CYBMUJFWSA-N 399.455 -0.097 0 50 GBAA COCc1nnc(NC(=O)CN2CCN(c3ccnc4nncn34)CC2)s1 244873192 WLOBXRFTWHIDQM-UHFFFAOYSA-N 389.445 -0.117 0 50 GBAA Cc1ncccc1O[C@H]1CCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1 328626717 LZTLVHOLXRYOQA-LBPRGKRZSA-N 380.426 -0.371 0 50 GBAA NC(=O)c1noc(CN2CCN(Cc3ccccc3)[C@H]3CS(=O)(=O)C[C@H]32)n1 1565508596 XVPHDPUTSZRYQU-UONOGXRCSA-N 391.453 -0.348 0 50 GBAA CN1CCN(S(=O)(=O)N[C@H]2CCOC[C@@H]2OCc2cscn2)CC1 1565528427 IPVNTZYUJVGLQP-KBPBESRZSA-N 376.504 -0.101 0 50 GBAA COCCOCC(=O)N1C[C@@H]2CN(C(=O)c3cncc(F)c3)C[C@@]2(CO)C1 1772708864 LFYWJFHVNWKBRS-RDTXWAMCSA-N 381.404 -0.223 0 50 GBAA O=C(CCn1cc(Cl)cn1)N[C@@H]1CS(=O)(=O)C[C@H]1NC1CCOCC1 1775980868 DOJFHGLDZDKCTD-ZIAGYGMSSA-N 390.893 -0.023 0 50 GBAA CN1CCCC[C@@H](C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)Cn2cnnc2O)C1=O 2325876948 FQJGCUREHMCUMV-RWMBFGLXSA-N 376.417 -0.946 0 50 GBAA Cc1cc(C(=O)NC[C@@H]2C[C@H](C(=O)N3CCO[C@@H](CN(C)C)C3)CO2)n[nH]1 2332237636 FNUPOXCINGVMPD-KKUMJFAQSA-N 379.461 -0.358 0 50 GBAA Cc1cc(Cl)c(S(=O)(=O)N2CCN(C=O)CC2)cc1OCC(N)=O 2846488 KUISOCYWJLYSEM-UHFFFAOYSA-N 375.834 -0.025 0 50 GBAA N[C@@H]1CCN(S(=O)(=O)c2cccc(C(=O)NCCCn3ccnn3)c2)C1 215788682 VGZUAEXZPKMZFS-CQSZACIVSA-N 378.458 -0.180 0 50 GBAA O=C(CN1CCCC1=O)N[C@@H]1CS(=O)(=O)[C@H]2CN(Cc3cscn3)C[C@@H]12 1857703102 TYADSEBUJOWXLO-MJBXVCDLSA-N 398.510 -0.521 0 50 GBAA Cn1nccc1C(=O)N1CCN(C(=O)c2ccccn2)[C@@H]2CS(=O)(=O)C[C@@H]21 77470486 LGRGTOKGFIMJOA-CABCVRRESA-N 389.437 -0.421 0 50 GBAA O=C1CO[C@H](C(=O)N2CCN(CCn3cncn3)CC2)[C@@H](c2ccccc2)N1 1529173544 YKLOMIWNMKLSTN-MSOLQXFVSA-N 384.440 -0.321 0 50 GBAA Cc1cnc(C(=O)N[C@H]2CS(=O)(=O)C[C@H]2NC(=O)c2ccncc2F)cn1 1772809990 BSGHERNSOCSZFK-KGLIPLIRSA-N 393.400 -0.355 0 50 GBAA CCCO[C@H]1C[C@@H](C(=O)NCCNC(C)=O)CC[C@@H]1N=c1cc[nH]c(=N)[nH]1 2356161611 BNGKYXZGDVUMDG-KKUMJFAQSA-N 378.477 -0.061 0 50 GBAA CCc1cc(C(=O)N2CCN(c3ncccn3)[C@@H]3CS(=O)(=O)C[C@@H]32)[nH]n1 77377612 LTXCNQUSWJRXCW-UONOGXRCSA-N 376.442 -0.110 0 50 GBAA COCC(=O)N1CCN(C(=O)CCc2cccnc2)[C@@H]2CS(=O)(=O)C[C@@H]21 220200740 LSLOLCUYAIQTJJ-CABCVRRESA-N 381.454 -0.503 0 50 GBAA COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)NC[C@@H]2CN3CCN2CC3)c1 269498059 PLCUQGHKOWDKTD-CQSZACIVSA-N 397.453 -0.462 0 50 GBAA CN(C)S(=O)(=O)c1ccc(N2C[C@@H]3CC[C@H](C2)O3)c(S(N)(=O)=O)c1 368546127 QFRCWNHVQWHSAR-PHIMTYICSA-N 375.472 -0.048 0 50 GBAA C[C@H](CN(C)C(=O)CSc1nncs1)NC(=O)[C@H]1OCCN(C)C1=O 1875345802 JIOSLKONNVGPEO-MWLCHTKSSA-N 387.487 -0.550 0 50 GBAA CNC(=O)Cn1ccc(NS(=O)(=O)c2c[nH]c(C(=O)N3CCCC3)c2)n1 2325842008 LUCBKQAULWQNEY-UHFFFAOYSA-N 380.430 -0.006 0 50 GBAA CCN1CCNC(=O)[C@@H]1CC(=O)N1CCC(c2nn(C)c(=O)n2CC)CC1 67688396 PQVRVVWXZWKZOH-AWEZNQCLSA-N 378.477 -0.482 0 50 GBAA CCc1ocnc1C(=O)N[C@H]1CC[C@@H](NC(=O)CN2C(=O)CN(C)C2=O)C1 1857694484 CKNUWDITOYSUNN-MNOVXSKESA-N 377.401 -0.102 0 50 GBAA COC(=O)Cn1c(=O)c2c(nc(Br)n2CC(=O)OC)n(C)c1=O 976502 JHLJCNYFVWPQQL-UHFFFAOYSA-N 389.162 -0.995 0 50 GBAA CCNC(=O)[C@@H]1C[C@H](NC(=O)C(=O)N2CCOCC2)CN1Cc1ccoc1 95512990 UKTOKASJZNPICY-GJZGRUSLSA-N 378.429 -0.666 0 50 GBAA Cn1nc2n(c1=O)C[C@@H](C(=O)N1CCC(CO)(CN3CCCC3)CC1)CC2 223907781 KWXQOWQICAZCPA-HNNXBMFYSA-N 377.489 -0.159 0 50 GBAA CSCC[C@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)O)[C@H](C)O)CC1 252460196 CMQGJWCUDPASHH-HTVCTNPSSA-N 389.518 -0.060 0 50 GBAA biogenic Cc1cc(C(=O)NC[C@@H]2C[C@H](C(=O)N3CCO[C@H](CN(C)C)C3)CO2)n[nH]1 2332237637 FNUPOXCINGVMPD-SOUVJXGZSA-N 379.461 -0.358 0 50 GBAA CO[C@@H]1CC[C@H](C(=O)NCCc2nccn2C)C[C@H]1NC(=O)c1cnn[nH]1 2356137594 QTEHJRKESYFFHC-OUCADQQQSA-N 375.433 -0.189 0 50 GBAA CS(=O)(=O)N1CCC[C@@H](CNC(=O)Cn2nnnc2CN2CCCC2)C1 95518212 ZWPLVBNJWJUIHM-ZDUSSCGKSA-N 385.494 -0.943 0 50 GBAA Cc1nc(CCC(=O)N2CCN(C(=O)C3CC3)[C@H]3CS(=O)(=O)C[C@H]32)n[nH]1 219937490 YOJPFZWLLPDJCN-OLZOCXBDSA-N 381.458 -0.708 0 50 GBAA C[C@H](O)CN1CCN(c2ncnc3c2ncn3C[C@]2(O)CCOC2)C[C@H]1C 888097188 DKKFHOSQPAPBKJ-QWQRMKEZSA-N 376.461 -0.131 0 50 GBAA Cc1cc(C(=O)N[C@H]2CCN(C(=O)C(C)(C)N3CCOCC3)C[C@@H]2O)no1 1565511909 DOHNQBXQYYWTIP-ZFWWWQNUSA-N 380.445 -0.215 0 50 GBAA Cc1cc(N2CCCN(C(=O)C[C@H]3C(=O)N(C)C(=O)N3C)CC2)nc(N)n1 1772804033 DCZOEYRYYKFUHJ-LBPRGKRZSA-N 375.433 -0.312 0 50 GBAA CN1CCN([C@H]2CCN(c3nccc(N4CCC(O)CC4)n3)C[C@@H]2O)CC1 214998064 LCVGIPKPYUEHGA-IRXDYDNUSA-N 376.505 -0.375 0 50 GBAA CC(=O)NCC(=O)N[C@]1(C)CCOC2(CCN(c3ncccn3)CC2)[C@H]1O 1772705273 XZVFFMUBLRNMST-DOTOQJQBSA-N 377.445 -0.392 0 50 GBAA O=C(CCn1cnnn1)N[C@H]1C[C@H](C(=O)NC2Cc3ccccc3C2)C[C@@H]1O 1940195676 XISFTSZPKQWPEX-XIRDDKMYSA-N 384.440 -0.398 0 50 GBAA CCn1cnnc1CN(C)C(=O)[C@@H]1[C@@H]2C=C[C@@]3(CN(CCOC)C(=O)[C@@H]13)O2 77356542 UCBUAWNKPLNWQO-AZAGILFBSA-N 375.429 -0.315 0 50 GBAA Cn1c(CN2CCOCC2)nnc1C1CCN(Cc2nc(C(N)=O)no2)CC1 96133306 XGXBMBSOAXKJGF-UHFFFAOYSA-N 390.448 -0.491 0 50 GBAA Cn1nncc1S(=O)(=O)N1CCC[C@@H](S(=O)(=O)NC2CCCC2)C1 333338988 SLTLSIRIPSJFOI-GFCCVEGCSA-N 377.492 -0.170 0 50 GBAA O=C(O)[C@@H](c1ccccc1)N1CC[C@@H](NS(=O)(=O)N2CCOCC2)C1=O 473456085 YWRKMVLWDZPCLF-ZIAGYGMSSA-N 383.426 -0.420 0 50 GBAA Cc1nc(S(=O)(=O)N2CCC[C@@H](CNC(=O)CN3CCOC3=O)C2)cn1C 952861813 KWTGNSUDAJIZAK-ZDUSSCGKSA-N 399.473 -0.302 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1cc(=O)n(-c2ccccc2)[nH]1 1704343192 AJDJKFYLAHNINA-WFASDCNBSA-N 394.453 -0.198 0 50 GBAA CN(C)S(=O)(=O)N1CCOC[C@@H](CN2CCCN(c3ncccn3)CC2)C1 1857721942 NMYKUEIKXJMLNE-INIZCTEOSA-N 398.533 -0.257 0 50 GBAA Nc1nnnn1CC(=O)N1CCC[C@]2(CCC(=O)N(CCc3c[nH]cn3)C2)C1 91350915 GDXZMVNOYVRBIN-KRWDZBQOSA-N 387.448 -0.548 0 50 GBAA COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)C[C@H]1CNCCO1)CC2 95505765 WLECVAYHTVLZPQ-AWEZNQCLSA-N 391.472 -0.363 0 50 GBAA Cn1c(=O)n(CC(=O)N2CCC[C@H](CNS(N)(=O)=O)C2)c2ccccc21 265769280 HTYUCHDZPAKQTK-GFCCVEGCSA-N 381.458 -0.628 0 50 GBAA CN1CCOC[C@H]1C(=O)N[C@H](CNC(=O)[C@H]1COCCN1C)C1CCCCC1 332774197 PTJHSTPHOFUWRM-KURKYZTESA-N 396.532 -0.171 0 50 GBAA CO[C@@H]1CC[C@H](C(=O)NCC(N)=O)C[C@H]1NC(=O)c1cnn2ccn(C)c12 1875244415 JGRAKHUMXWJBLV-CYZMBNFOSA-N 376.417 -0.812 0 50 GBAA O=C(CN1C(=O)CNC1=O)N1CC[C@]2(CCCN(Cc3cccnc3)C2=O)C1 72168041 BADUPLBIBXNFMD-LJQANCHMSA-N 385.424 -0.026 0 50 GBAA CS(=O)(=O)N1CCN(C(=O)c2cccc(F)c2)[C@H]2CS(=O)(=O)C[C@H]21 77377671 BFTPWJOYJSRRJB-QWHCGFSZSA-N 376.431 -0.291 0 50 GBAA Cc1nonc1OCCNC(=O)[C@H]1CCC(=O)N(CCN2CCOCC2)C1 91461891 UTNXGMDRZRJTKP-AWEZNQCLSA-N 381.433 -0.556 0 50 GBAA CC(C)NC(=O)CN(C)CC(=O)N1CCN(c2ncnc3c2cnn3C)CC1 170647035 LNWVZTWKLDUWTH-UHFFFAOYSA-N 388.476 -0.532 0 50 GBAA O=C([C@@H](Cc1ccccc1)n1cnnn1)N1CCN(c2ncc[nH]c2=O)CC1 426477938 CPYVKSIBRWOTEJ-OAHLLOKOSA-N 380.412 -0.111 0 50 GBAA NC(=O)[C@H]1CCS(=O)(=O)C12CN(C(=O)c1ccc(O[C@H]3CCOC3)cc1)C2 2325775925 GSLGBGFTFQZZPH-LSDHHAIUSA-N 394.449 -0.031 0 50 GBAA CC(C)CCCC(=O)N1CCN(C(=O)Cn2ccc(O)nc2=O)C[C@@H](O)C1 2325878009 BPUUFHGMCQSPGX-AWEZNQCLSA-N 380.445 -0.193 0 50 GBAA O=C(O)CN1CCN(Cc2ccc3c(c2)OCCO3)[C@H]2CS(=O)(=O)C[C@H]21 77471815 LROILGJSWBERAP-UONOGXRCSA-N 382.438 -0.174 0 50 GBAA COc1cc(C(=O)N2CCN(C(=O)N(C)C)[C@H]3CS(=O)(=O)C[C@H]32)ccn1 216634654 WIZYDRUTHFFOLN-OLZOCXBDSA-N 382.442 -0.305 0 50 GBAA CO[C@@H]1C[C@@H](C(=O)NCCN2CCN(C)C2=O)CC[C@H]1NC(=O)c1cn[nH]c1 2100547853 OYDQENYRXMIHRD-NWANDNLSSA-N 392.460 -0.193 0 50 GBAA O=C(Cn1cnc2ccccc2c1=O)N1CCN(C(=O)N2CCOCC2)CC1 22801933 YLZPXFMVNCNANQ-UHFFFAOYSA-N 385.424 -0.007 0 50 GBAA Cc1cc(C(=O)N[C@@H]2CCN(C(=O)C(C)(C)N3CCOCC3)C[C@H]2O)no1 299774519 DOHNQBXQYYWTIP-UKRRQHHQSA-N 380.445 -0.215 0 50 GBAA Cc1cc(C(=O)NCC2CCN(C(=O)C[C@@H]3NC(=O)NC3=O)CC2)nc(C)n1 952977301 JRMRHIAMSNKVFH-AWEZNQCLSA-N 388.428 -0.340 0 50 GBAA CS(=O)(=O)NCCNC(=O)[C@H]1OCC(=O)N[C@@H]1c1ccccc1Cl 1529189655 SZNVTYCQECTRHF-OLZOCXBDSA-N 375.834 -0.439 0 50 GBAA COC1(C(=O)N[C@@H](C)Cn2cncn2)CCN(C(=O)[C@@H]2CCC(=O)NC2)CC1 1857728950 GUTVFPQSCOZPRQ-UONOGXRCSA-N 392.460 -0.683 0 50 GBAA CN1CCN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)C[C@H]1C1COC1 2325786849 KKLUJDDOASLOQB-AWEZNQCLSA-N 379.438 -0.380 0 50 GBAA CC(C)n1c(SCC(=O)N2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C 4538857 AKPFXAYWEWZOQY-UHFFFAOYSA-N 381.458 -0.035 0 50 GBAA CN(C)C(=O)CN1CCN(Cc2noc(C3CC3)n2)[C@H]2CS(=O)(=O)C[C@H]21 77356600 IRGXQCVISINLSI-QWHCGFSZSA-N 383.474 -0.682 0 50 GBAA CS(=O)(=O)N1CCN(C(=O)c2cc(C3CC3)on2)[C@H]2CS(=O)(=O)C[C@H]21 77470024 QCMAYKOZWKQLOZ-NWDGAFQWSA-N 389.455 -0.565 0 50 GBAA O=C([C@@H]1CNC[C@H](C(=O)N2CCN(c3ncccn3)CC2)C1)N1CCOCC1 96142205 ITWMCPOTGKGQAC-CVEARBPZSA-N 388.472 -0.790 0 50 GBAA CCN(C(=O)[C@@H]1CCN(C)C(=O)C1)C1CN(C(=O)[C@H]2CCN(C)C(=O)C2)C1 330080805 JPBHPBNFJHOWQZ-UONOGXRCSA-N 378.473 -0.218 0 50 GBAA O=C(CCC(F)(F)F)N[C@H]1C[C@H](C(=O)NCCCc2nn[nH]n2)C[C@@H]1O 2100534869 XWTCDFJVZGKHSV-GUBZILKMSA-N 378.355 -0.153 0 50 GBAA Cn1ccnc1SCCNC(=O)Cn1ncc(N2CCOCC2)cc1=O 20918096 CRDNJXWNPOIDHT-UHFFFAOYSA-N 378.458 -0.278 0 50 GBAA CCn1ncc(C(=O)N2CCN(C(=O)COC)[C@@H]3CS(=O)(=O)C[C@@H]32)c1C 77322836 DNDYSFZUWRTNNY-KGLIPLIRSA-N 384.458 -0.692 0 50 GBAA Cn1nc(Br)c2c(=O)n(CC(=O)N3CC[C@H](C(=O)O)C3)cnc21 269207981 UUSXLGUVYYARHV-ZETCQYMHSA-N 384.190 -0.174 0 50 GBAA CO[C@H]1C[C@@H](C(=O)N2CCS(=O)(=O)CC2)CC[C@@H]1NC(=O)c1ncc[nH]1 1857722627 KMRURUUWCQCPPU-AVGNSLFASA-N 384.458 -0.420 0 50 GBAA CONC(=O)c1cn(-c2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)nn1 2325898609 NWALKSCRYMYDBW-CYBMUJFWSA-N 384.352 -0.681 0 50 GBAA CCN1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccccc2)CC1 23116760 NPYPLTOSBXAZJH-KRWDZBQOSA-N 387.484 -0.020 0 50 GBAA O=C(Cn1ccc(=O)cc1)N1C[C@@H]2CN(CCCn3cccn3)C[C@@]2(CO)C1 1772809984 BPSNOLGMANILNC-PXNSSMCTSA-N 385.468 -0.112 0 50 GBAA Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(C(F)(F)F)s2)n(C)c1=O 1069441 XUPYLOQXSFBGKM-UHFFFAOYSA-N 389.319 -0.057 0 50 GBAA Cc1cc(C(=O)N2CCN(C(=O)N(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)nc(C)n1 77524566 CMMFPWDRCFATTC-UONOGXRCSA-N 381.458 -0.302 0 50 GBAA O=C(NCc1nc(-c2ncccn2)no1)[C@H]1CNC[C@@H](C(=O)N2CCCC2)C1 91364653 NQPVFYQVHOQFGW-OLZOCXBDSA-N 385.428 -0.009 0 50 GBAA O=C1CC[C@@H](C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)NC(=O)N1 97156147 WGMPZMPWBNHAIV-NSHDSACASA-N 388.833 -0.277 0 50 GBAA NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CN1CCO[C@H]2CCOC[C@@H]21 367835816 REOSQXOTAKIDTH-HOTGVXAUSA-N 381.454 -0.287 0 50 GBAA CCn1nc(C)c(C(=O)NC[C@H]2CCCN(C(=O)Cn3[nH]nnc3=N)C2)c1C 952969571 JDXWQZGYJITFLB-CYBMUJFWSA-N 389.464 -0.412 0 50 GBAA COCc1noc(CNC(=O)[C@H]2CC(=O)N(c3nnc(COC)s3)C2)n1 1857715057 ZDZOOMGGGZTRPY-QMMMGPOBSA-N 382.402 -0.117 0 50 GBAA Cn1nc(C(=O)Nc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)ccc1=O 1857797878 CDRDVVPJNJYANE-AWEZNQCLSA-N 395.375 -0.206 0 50 GBAA CCNC(=O)C[C@H]1COCCN1Cc1cnc2c(S(C)(=O)=O)cnn2c1 72474833 GAGXOZZMCXWPHK-ZDUSSCGKSA-N 381.458 -0.140 0 50 GBAA NS(=O)(=O)CCCC(=O)N[C@H]1C2CN3CCN(C2)CC1(c1ccccc1)C3 952868661 RGGGNGTVXLHILN-OBONGRFPSA-N 392.525 -0.261 0 50 GBAA O=C(Cn1ncnn1)N1C[C@@H]2CN(c3noc(-c4ccccc4)n3)C[C@]2(CO)C1 1772816607 PSUMNKALIOQNAR-KDOFPFPSSA-N 396.411 -0.320 0 50 GBAA CCOC(=O)CNC(=O)CSc1nc(N(C)C)nc(N2CCOCC2)n1 2890210 UGKRUBFUHSINEV-UHFFFAOYSA-N 384.462 -0.454 0 50 GBAA CC(=O)NC[C@@H]1CCC2(CCN(C(=O)c3cc(=O)n(C)c(=O)n3C)CC2)O1 95506672 NPRKBUHZLJZEKH-ZDUSSCGKSA-N 378.429 -0.626 0 50 GBAA CS(=O)(=O)N1CC[C@@]2(O)CCN(c3nc4c(cc3C(N)=O)CCC4)C[C@H]2C1 247510772 IJGCLCOUQWPTBX-UGSOOPFHSA-N 394.497 -0.108 0 50 GBAA CN1CCN(c2cc3c(nn2)CCN(C(=O)[C@H]2CN4CCCN2CC4)C3)CC1 952895096 SXRSRMXSYWGYTP-GOSISDBHSA-N 385.516 -0.497 0 50 GBAA Cc1cnc(C(=O)N2CCCN(C(=O)CN3C(=O)NC(C)(C)C3=O)CC2)cn1 1529167531 MWLLHWWQGJHDLG-UHFFFAOYSA-N 388.428 -0.210 0 50 GBAA O=C(N[C@@H]1C[C@@H](C(=O)N2CCCCC2)CC[C@H]1O)c1cc2n(n1)CCNC2=O 1857686630 AEYLXDSGVZLJJQ-WOSRLPQWSA-N 389.456 -0.102 0 50 GBAA Cc1nc[nH]c1CN1C[C@H]2[C@H](NC(=O)C3CCOCC3)CS(=O)(=O)[C@H]2C1 1857687654 YDMINHNWAGVALX-IMJJTQAJSA-N 382.486 -0.142 0 50 GBAA O=C(NCCS(=O)(=O)N1CCOCC1)[C@H]1CC(=O)N(c2nccs2)C1 1857711619 AQIYRNSJRXMRDY-NSHDSACASA-N 388.471 -0.726 0 50 GBAA COCCNC(=O)[C@H]1CCCN(C2CCN(C(=O)Cn3ncnn3)CC2)C1 71404156 PSBKGFUWPHCVAC-AWEZNQCLSA-N 379.465 -0.861 0 50 GBAA Cn1c(N2CCOCC2)nc2cc(C(=O)N[C@@H]3CO[C@@H]4[C@H](O)CO[C@H]34)ccc21 1857677623 KGZXLHGVRNYTNI-MWQQHZPXSA-N 388.424 -0.333 0 50 GBAA Cc1cc(C(=O)N[C@@H]2CS(=O)(=O)[C@H]3CN(Cc4nccn4C)C[C@@H]23)no1 1857693144 JWPBKTYBOANDRR-YUTCNCBUSA-N 379.442 -0.256 0 50 GBAA CN1C(=O)COc2ccc(C(=O)N[C@@H]3C[C@H](C(=O)NCCO)C[C@H]3O)cc21 1940196107 LBUGDOSVUUJEJO-OUCADQQQSA-N 377.397 -0.980 0 50 GBAA Cc1cnn(CCC(=O)N2CCN(C(=O)C3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)c1 77374946 SDMFMMIFYLTIGK-LSDHHAIUSA-N 380.470 -0.172 0 50 GBAA CS(=O)(=O)CCNC(=O)c1cccc(S(=O)(=O)N[C@H]2CCOC2)c1 216152572 VBHJQLAWGSMBTO-LBPRGKRZSA-N 376.456 -0.472 0 50 GBAA O=C(CCn1cnnn1)N1C[C@@H]2CN(C3CSCCSC3)C[C@@]2(CO)C1 1772811933 BYRDFRNAPCCKEK-BBRMVZONSA-N 398.558 -0.336 0 50 GBAA CC(C)CC(=O)N1CCN(C(=O)c2c[nH]c(=O)cn2)[C@H]2CS(=O)(=O)C[C@H]21 72407012 SQKHKYVLXUMORS-OLZOCXBDSA-N 382.442 -0.734 0 50 GBAA CCc1nc(C)c(CC(=O)N2C[C@H](CO)[C@H](CN3CCOCC3)C2)c(=O)[nH]1 91656061 PHVNZBDZEOUOIK-HUUCEWRRSA-N 378.473 -0.418 0 50 GBAA CC(C)c1cc(C(=O)N2CC[C@]3(C2)CN(S(C)(=O)=O)CCO3)nc(=N)[nH]1 1857693917 SCZJYKLZSLJKKS-INIZCTEOSA-N 383.474 -0.111 0 50 GBAA Cc1nnnn1-c1ccc(NC(=O)N2C[C@H](O)[C@@H](N3CCN(C)CC3)C2)cc1 95528050 RNMXHKUSCOLILL-IRXDYDNUSA-N 386.460 -0.205 0 50 GBAA COCC(=O)N[C@]1(C)CCOC2(CCN(c3cc(O)nc(N)n3)CC2)[C@H]1O 1772805825 TZRSBVNINBGHEQ-GOEBONIOSA-N 381.433 -0.594 0 50 GBAA CC(C)(C)c1cc(CN2C[C@@H]3CN(C(=O)Cn4cnnn4)C[C@@]3(CO)C2)[nH]n1 1772809316 SORPKDLKHZBLDU-FZKQIMNGSA-N 388.476 -0.353 0 50 GBAA Cn1c(=O)c2cc(S(=O)(=O)N3C[C@H]4C(=O)OC[C@H]4C3)ccc2n(C)c1=O 2356136578 AAHOATIBXBOAOK-BXKDBHETSA-N 379.394 -0.969 0 50 GBAA O=C1NC(=O)C([C@H]2c3cc(Cl)ccc3Oc3[nH]c(=O)[nH]c(=O)c32)C(=O)N1 3013271 GGEVZGGAQHNWQN-SSDOTTSWSA-N 376.712 -0.064 0 50 GBAA CNC(=O)c1noc(CN2C[C@@H]3CN(C(=O)C4CCOCC4)C[C@@]3(CO)C2)n1 1772707260 MLJMAFQATWOKCG-FZKQIMNGSA-N 393.444 -0.892 0 50 GBAA COCCNC(=O)c1cn2c(n1)CCN(S(=O)(=O)c1cnoc1C)CC2 1875249229 NFDNSQGFFBICAV-UHFFFAOYSA-N 383.430 -0.197 0 50 GBAA COC(=O)/C=C/C(=O)N1C[C@H](C(=O)N2CCOCC2)[C@@H](c2cn(C)cn2)C1 1875378903 IBCQPEOIHVEDEE-NVFZZLLCSA-N 376.413 -0.450 0 50 GBAA O=C(NCCc1cc[nH]n1)[C@H]1CC[C@@H](O)[C@H](NC(=O)C2(CO)CCOCC2)C1 2100539367 FNAIOQPAZXHZBC-NUEKZKHPSA-N 394.472 -0.497 0 50 GBAA CC(=O)N[C@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 5227094 OVPIZHVSWNOZMN-OXGONZEZSA-N 389.357 -0.794 0 50 GBAA biogenic,in-vitro CCS(=O)(=O)NC[C@H]1[C@H]2CN(c3cc(NC)[nH]c(=N)n3)C[C@]23CC[C@H]1O3 1875246277 DVRNBSMNHOHBJL-XSUJLISDSA-N 382.490 -0.146 0 50 GBAA NCCn1cc(C(=O)N2CCC(N3CCC[C@H](C(=O)NC4CC4)C3)CC2)nn1 71589644 ONZBICZVNJDWPC-AWEZNQCLSA-N 389.504 -0.168 0 50 GBAA C[C@H]1CN(Cc2nnnn2CC(=O)N(C)CCc2cnn(C)c2)C[C@@H](C)O1 95507864 NPWIYSCGZBQBDO-OKILXGFUSA-N 376.465 -0.283 0 50 GBAA CC(C)(C(=O)O)c1cnc(N2CCN(CCO)CC2)nc1N1CCOCC1 96180880 NKPVZVGUGVGLCY-UHFFFAOYSA-N 379.461 -0.210 0 50 GBAA CC(=O)NCc1cc(O[C@@H]2CCN(CC(=O)N3CCNC(=O)C3)C2)ccn1 886050483 SWFGFSJMWHRCMV-MRXNPFEDSA-N 375.429 -0.871 0 50 GBAA O=C([C@@H]1CCn2nccc2C1)N1CCCN(S(=O)(=O)N2CCOCC2)CC1 1857727191 MRTLCXCWCXGEEH-OAHLLOKOSA-N 397.501 -0.443 0 50 GBAA C[C@@H](O)[C@@H]1NC(=O)[C@H]2CN(Cc3cnn(-c4ccc(F)cc4)c3)CCN2C1=O 14540189 ISJJATOKLKNXLR-JLZZUVOBSA-N 387.415 -0.097 0 50 GBAA COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)[C@H]1CNCCO1)CC2 91644387 JXXNYOCUQWGGSA-CQSZACIVSA-N 377.445 -0.753 0 50 GBAA Cc1c(C(=O)N2C[C@H](CO)[C@H](CN(C)CCO)C2)sc2nc[nH]c(=O)c12 91943194 UZADNIRUVYTDAP-VXGBXAGGSA-N 380.470 -0.102 0 50 GBAA Cc1noc(C)c1CN1C[C@H]2CN(C(=O)CCn3cnnn3)C[C@]2(CO)C1 1772711771 JXZWZNGPMLJWLC-YOEHRIQHSA-N 375.433 -0.379 0 50 GBAA C=CC(=O)N(CC)CC(=O)N1CCN(c2cc(N3CCOCC3)ncn2)CC1 900789348 ZZYCOGWDYZDMKN-UHFFFAOYSA-N 388.472 -0.004 0 50 GBAA CC(=O)N1CCOc2ccc(S(=O)(=O)N3C[C@@H]4CNC[C@@]4(CO)C3)cc21 1772700502 FTGXIPRBWMOYGE-GUYCJALGSA-N 381.454 -0.366 0 50 GBAA O=C1C[C@H](C(=O)N2CCOC[C@H]2CNC(=O)c2cnn(CCF)c2)CCN1 1775990393 GJQBUKWFOXLPGC-TZMCWYRMSA-N 381.408 -0.664 0 50 GBAA COc1ccc(OC[C@@H](O)Cn2c(NN)nc3c2c(=O)n(C)c(=O)n3C)cc1 629432 XTKRKEXSDXJMGW-JTQLQIEISA-N 390.400 -0.832 0 50 GBAA Cc1nn(C)c(C)c1CN1CCN(S(C)(=O)=O)[C@@H]2CS(=O)(=O)C[C@@H]21 72470072 HAIOURBGVSFYNU-UONOGXRCSA-N 376.504 -0.720 0 50 GBAA CN1CCOC[C@@H]1C(=O)N1CC[C@@H](N(C(=O)[C@H]2COCCN2C)C2CC2)C1 328970435 BCWOLUCCIOWWEZ-BRWVUGGUSA-N 380.489 -0.761 0 50 GBAA C[C@@H](NC(=O)N1CCN(S(N)(=O)=O)CC1)c1nc(-c2ccncc2)no1 426635570 VBTNOCPZJZVCGT-SNVBAGLBSA-N 381.418 -0.277 0 50 GBAA Cc1cc(C)n(CC(=O)N2CC[C@]3(O)CCN(C(=O)N(C)C)C[C@@H]3C2)c(=O)n1 1073325846 SBQBVCCOQHIPRR-KXBFYZLASA-N 391.472 -0.173 0 50 GBAA Cc1c(CN2C[C@H]3[C@H](NC(=O)C4CCOCC4)CS(=O)(=O)[C@H]3C2)cnn1C 1857686616 DSIXTONJPIJFGQ-BBWFWOEESA-N 396.513 -0.131 0 50 GBAA CCOC(=O)C(=O)[C@H](C[C@H](C(=O)OCC)C(=O)C(=O)OCC)C(=O)OCC 101360575 BRNZPTQNANRNQX-QWRGUYRKSA-N 388.369 -0.001 0 50 GBAA O=C(NCCCn1cncn1)c1cccc(S(=O)(=O)N2CCNCC2)c1 215342663 AGXAZZFJQNRKSW-UHFFFAOYSA-N 378.458 -0.308 0 50 GBAA CC(=O)OC[C@@H](OC(C)=O)[C@@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 95495896 JRZQXPYZEBBLPJ-CWVYHPPDSA-N 390.341 -0.367 0 50 GBAA in-vitro CN(C)S(=O)(=O)C[C@H]1CN(Cc2cnc(N3CCOCC3)s2)C[C@@H]1O 1616069775 CDNCMYURVORNBH-OCCSQVGLSA-N 390.531 -0.336 0 50 GBAA CO[C@@H]1CN(c2ccnc(N3CCN(c4nncn4C)CC3)n2)C[C@@H]1N(C)C 1875372612 JIRNIQJMXSIKTD-LSDHHAIUSA-N 387.492 -0.303 0 50 GBAA Cn1cc([C@@H]2CN(S(=O)(=O)c3cccc(S(N)(=O)=O)c3)CCO2)cn1 328613891 UPQHNQYFDHLHNJ-AWEZNQCLSA-N 386.455 -0.170 0 50 GBAA CC(=O)NCC(=O)N1CC[C@@H]([C@H]2CCCN(C(=O)Cc3n[nH]c(C)n3)C2)C1 1875322163 KMNGBIPCXPXWSC-LSDHHAIUSA-N 376.461 -0.121 0 50 GBAA Cc1cncc(C(=O)N[C@@H]2C[C@H](C(=O)N3CC4(CNC(=O)N4C)C3)C[C@H]2O)c1 2356168835 PFZAZFGXSJLVTC-NWANDNLSSA-N 387.440 -0.505 0 50 GBAA Cc1cn(CC(=O)N[C@@H](c2nnc3n2CCNCC3)C(C)C)c(=O)[nH]c1=O 67850220 QYKFIDMBFLAYQC-CQSZACIVSA-N 375.433 -0.904 0 50 GBAA CCn1nc(C(=O)O)c2c1CC[C@H](N1CCN(S(=O)(=O)N(C)C)CC1)C2 67967391 AKXVBFCEFGJWGE-LBPRGKRZSA-N 385.490 -0.118 0 50 GBAA COc1ncc(C(=O)N2CCN(C(=O)C3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)cn1 72477607 HMJRTYHWKCYNGQ-OLZOCXBDSA-N 380.426 -0.655 0 50 GBAA COCCn1ccnc1C1CCN(C(=O)Cc2c[nH]c(=O)n(C)c2=O)CC1 91819913 CKKYKMGJJRLPIG-UHFFFAOYSA-N 375.429 -0.135 0 50 GBAA O=C1CN(c2ccc(C(=O)NCCS(=O)(=O)N3CCCC3)cc2)C(=O)N1 97475670 VRVDKLCEBCPAOL-UHFFFAOYSA-N 380.426 -0.102 0 50 GBAA CN(C)C[C@H]1C[C@@H](O)CN1c1cc(N2CCC(c3nnnn3C)CC2)ncn1 1875398370 NEGMRASIOVIWFZ-HUUCEWRRSA-N 387.492 -0.115 0 50 GBAA Nc1nc(N2CCN(C[C@@]3(O)CCCN(CC4CCC4)C3=O)CC2)cc(=O)[nH]1 67770515 MDRPDKROMVZHAP-IBGZPJMESA-N 390.488 -0.372 0 50 GBAA CN(C)C(=O)CN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)Cn1nc3ccccc3n1)C2 95503295 GLUYUQLENPEYSY-UONOGXRCSA-N 384.440 -0.031 0 50 GBAA COCC(=O)N1C[C@@H]2CN(C(=O)Cn3cc(Cl)c(C)n3)C[C@]2(C(=O)O)C1 426552040 QDEMTWIZKXQPQO-ZBEGNZNMSA-N 384.820 -0.137 0 50 GBAA C[C@@H](O)CN1CCN(c2ncnc3c2ncn3CC2(CO)COC2)[C@H](C)C1 828694396 PWCADQYOUITSKQ-ZIAGYGMSSA-N 376.461 -0.274 0 50 GBAA C[C@H]1[C@H](O)[C@@H](O)[C@H]2CNC[C@@H]2[C@H]1C(=O)NC1CCN(c2cnccn2)CC1 2356153470 IMGLSLGWVVRKJP-PLABTITMSA-N 375.473 -0.615 0 50 GBAA COCCCN1CC2(CCC1=O)CCN(C(=O)Cn1ccc(=O)[nH]c1=O)CC2 91915504 UAHZKIPBBQFWDW-UHFFFAOYSA-N 392.456 -0.196 0 50 GBAA CCCS(=O)(=O)N1CCC(NC(=O)N2CCN(c3nncn3C)CC2)CC1 847282408 PGNSRVJSHJRVOO-UHFFFAOYSA-N 399.521 -0.149 0 50 GBAA CNC(=O)[C@@H]1CCS(=O)(=O)C12CN(C(=O)c1cccc3c1OCCO3)C2 1875395939 QIIJHFVKSPKCBT-LBPRGKRZSA-N 380.422 -0.167 0 50 GBAA CSc1ncc(CNC(=O)[C@@H]2CNC[C@@H](C(=O)N3CCOCC3)C2)n1C 248001880 AVJGPTQKOLALFU-STQMWFEESA-N 381.502 -0.157 0 50 GBAA Cn1nc(Br)c2c(=O)n(CC(=O)N3CCC[C@H]3C(=O)O)cnc21 328591125 WIQMDMOBWVBUEV-ZETCQYMHSA-N 384.190 -0.032 0 50 GBAA Cn1cnc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2NC(=O)Cc2ccc(F)cc2)c1 1772815975 FQFVWBDBHUBPOT-HUUCEWRRSA-N 394.428 -0.187 0 50 GBAA Cc1nc(CN(C)C(=O)[C@@H]2C[C@@H](O)[C@H](NC(=O)CN3CCOC3=O)C2)no1 2100554941 ITXQNZNTZDQQDR-QJPTWQEYSA-N 381.389 -0.956 0 50 GBAA CCn1nccc1C(=O)N1CCN(Cc2c[nH]cn2)[C@@H]2CS(=O)(=O)C[C@@H]21 82161872 MKIMDEWNQNCPPN-CABCVRRESA-N 378.458 -0.250 0 50 GBAA O=C(c1ccc(O)nc1)N1CCN(c2ncccn2)[C@H]2CS(=O)(=O)C[C@H]21 1565514806 RZOAWXHWCDSYPP-OLZOCXBDSA-N 375.410 -0.295 0 50 GBAA Cn1nnnc1[C@H]1CN(S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)CCO1 2356140255 ASKWUINTENMUBM-CYBMUJFWSA-N 393.429 -0.837 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(c2nccc(N3CCC(O)CC3)n2)C[C@H]1O 1704349738 FQWCCLQHFQGNFC-GXTWGEPZSA-N 385.490 -0.874 0 50 GBAA Cc1cc(C)n2nc(C(=O)N3C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C3)nc2n1 2100483190 XTWXIVVUJKYOKN-NWDGAFQWSA-N 382.446 -0.935 0 50 GBAA COCC(=O)N1CCN(C(=O)CCc2cccnc2)[C@H]2CS(=O)(=O)C[C@H]21 77343256 LSLOLCUYAIQTJJ-LSDHHAIUSA-N 381.454 -0.503 0 50 GBAA CCNC(=O)[C@@H]1C[C@@H](NC(=O)c2c[nH]c(=O)[nH]2)CN1C(=O)c1ccsc1 96165956 IZEDPYHULWEHKO-PWSUYJOCSA-N 377.426 -0.086 0 50 GBAA O=C(CN1CCOCC1)N1CCC[C@H]2CN(c3ccc4nnnn4n3)CC[C@@H]21 1875280484 NGPIGPRNKDMGIH-GJZGRUSLSA-N 386.460 -0.331 0 50 GBAA CN1CC[C@@H](NC(=O)c2cccc(S(=O)(=O)NC3CCNCC3)c2)C1=O 216297440 QAALUMGYBOPZKG-OAHLLOKOSA-N 380.470 -0.323 0 50 GBAA CC(C)Cc1cc(C(=O)N2C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C2)nc(O)n1 1529111447 YLMOROFPGKXAEF-SMDDNHRTSA-N 386.474 -0.295 0 50 GBAA CCc1nccn1CCC(=O)N1C[C@@H]2CN(C(=O)CNC(C)=O)C[C@@]2(CO)C1 1772710307 UFQRWQMREKUTQR-DNVCBOLYSA-N 391.472 -0.749 0 50 GBAA O=C(CN1CCCNC1=O)N[C@]12CCC[C@@H]1N(c1nccn3nnnc13)CC2 1775991767 MTBVUXLVRLZFNJ-SJCJKPOMSA-N 385.432 -0.448 0 50 GBAA COCc1nnc(N2C[C@H](C(=O)N3C[C@@H](CO)C[C@@H](CO)C3)CC2=O)s1 1857725466 XWQBVMQPOYFZON-GRYCIOLGSA-N 384.458 -0.513 0 50 GBAA Cc1cccnc1C(=O)N[C@H]1C[C@H](C(=O)NCCN2CCOCC2)C[C@@H]1O 2356138089 DVDXCMXLDUAXSX-JYJNAYRXSA-N 376.457 -0.292 0 50 GBAA Cn1ncc(N2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)cc1=O 19594922 JXMYDSCJRRJYFE-UHFFFAOYSA-N 380.412 -0.353 0 50 GBAA COCCCN1C(=O)[C@H]2[C@H](C1=O)[C@@]1(N[C@H]2[C@H](C)O)C(=O)Nc2ccc(F)cc21 253380657 BGYYNXORXNANIB-ULTDBKEXSA-N 391.399 -0.037 0 50 GBAA O=C(N[C@@H]1C[C@@H](C(=O)NCCN2CCOCC2)CC[C@H]1O)c1ccncc1 2100483934 SSIXCENDDPBKFT-GVDBMIGSSA-N 376.457 -0.211 0 50 GBAA CN(CCc1ncon1)C(=O)c1cccc(S(=O)(=O)N2CCNCC2)c1 215622114 ZNTXFVNPCICZNB-UHFFFAOYSA-N 379.442 -0.022 0 50 GBAA Cc1c([C@H]2[C@H](Nc3nc4c(c(O)nc(=O)n4C)n3C)CC(=O)N2C)cnn1C 330111224 AWSIYVYJTBSUPI-PWSUYJOCSA-N 386.416 -0.202 0 50 GBAA O=C(N[C@H]1C[C@H](C(=O)NCc2nc(O)n[nH]2)C[C@@H]1O)C1Cc2ccccc2C1 1875242466 URYZCHZTIWMDNN-KKUMJFAQSA-N 385.424 -0.203 0 50 GBAA Cn1cc(S(=O)(=O)NCCN2CCC[C@](O)(C(=O)N3CCCC3)C2)cn1 329140987 TZDVIXYSVQJKMX-MRXNPFEDSA-N 385.490 -0.852 0 50 GBAA NC(=O)CCNC(=O)Nc1cccc(NC(=O)c2cc(=O)n3[nH]cnc3n2)c1 2325748283 KVIFVMYQGXUDBC-UHFFFAOYSA-N 384.356 -0.333 0 50 GBAA CCn1cnnc1CN(C)C(=O)[C@H]1[C@@H]2C=C[C@@]3(CN(CCOC)C(=O)[C@@H]13)O2 77356545 UCBUAWNKPLNWQO-FRQROOTJSA-N 375.429 -0.315 0 50 GBAA Cc1ccc(S(=O)(=O)NCCCNC(=O)CC[C@@H]2NC(=O)NC2=O)cc1 670449779 YURAPKHJCJRXSD-ZDUSSCGKSA-N 382.442 -0.232 0 50 GBAA CN(C)S(=O)(=O)N1CCC[C@@H](CNC(=O)C(C)(C)N2CCOCC2)C1 827634972 JDQADOXWTAQUQY-AWEZNQCLSA-N 376.523 -0.268 0 50 GBAA C[C@H]1OCC[C@@]1(O)Cn1cnc2c(N3CC(OCC(=O)N(C)C)C3)ncnc21 888097760 OFPNPNVDOYUZFR-KZULUSFZSA-N 390.444 -0.340 0 50 GBAA COCc1nnc(N2C[C@@H](C(=O)NCCN3CCN(C)C3=O)CC2=O)s1 1857725144 KLUNYYKOJOKIDS-JTQLQIEISA-N 382.446 -0.479 0 50 GBAA Nc1ncnc2c1c(I)nn2[C@H]1C[C@H](O)[C@@H](CO)O1 114042616 KCZVJYNVMSXJGY-KVQBGUIXSA-N 377.142 -0.346 0 50 GBAA O=C(CN1CCCNC1=O)N[C@]12CCC[C@H]1N(c1nccn3nnnc13)CC2 1775991760 MTBVUXLVRLZFNJ-PXAZEXFGSA-N 385.432 -0.448 0 50 GBAA CCCc1nnc(N2C[C@@H](C(=O)Nc3cc(=O)n(C)c(=O)n3C)CC2=O)s1 1940196596 UUOFPGVMHNCNNG-VIFPVBQESA-N 392.441 -0.120 0 50 GBAA CCOC(=O)[C@@H]1CCCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C1 892814 LJOGEPLNFCJNSP-LLVKDONJSA-N 377.401 -0.765 0 50 GBAA biogenic CC(C)OCC(=O)N1CCN(C(=O)c2ccccn2)[C@@H]2CS(=O)(=O)C[C@@H]21 72473248 WHBHRNPNGKVGLP-LSDHHAIUSA-N 381.454 -0.043 0 50 GBAA COC(=O)[C@@H]1CCC2(CCOCC2)CN1Cc1cc(=O)n2[nH]c(=N)[nH]c2n1 2325821653 IFZMQIMZTMCVFC-LBPRGKRZSA-N 376.417 -0.236 0 50 GBAA O=C(CN1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21)NCc1ccco1 95504976 YJIPVXQUZYIHEQ-LSDHHAIUSA-N 391.453 -0.326 0 50 GBAA Cc1c[nH]c(CNC(=O)[C@H]2CC(=O)N(CCN3CCOCC3)C2)c(C)c1=O 1456423982 SSPQRTLYOVYSLT-HNNXBMFYSA-N 376.457 -0.211 0 50 GBAA COc1cccc(S(=O)(=O)N[C@@H]2COC[C@H]2CS(=O)(=O)N(C)C)c1 1704299450 PXIYRQKAXSIHJT-SMDDNHRTSA-N 378.472 -0.120 0 50 GBAA COc1ccc(CCN2C[C@H](C(=O)NC[C@@H](O)C(=O)O)CC2=O)cc1OC 2325731134 JAFRXOYRMNVVID-CHWSQXEVSA-N 380.397 -0.344 0 50 GBAA CN(C)C[C@H]1C[C@@H](O)CN1c1cc(N2Cc3ccnn3C[C@H](CO)C2)ncn1 2325802468 IZSRECOCJCAXEA-DJIMGWMZSA-N 387.488 -0.197 0 50 GBAA Cc1nc(C(=O)N2CCN(S(C)(=O)=O)[C@@H]3CS(=O)(=O)C[C@@H]32)cs1 77287735 GYLOUQZJQPIVMY-WDEREUQCSA-N 379.485 -0.665 0 50 GBAA COC(=O)c1sccc1NC(=O)CCN1CCN[C@@H]2CS(=O)(=O)C[C@@H]21 209959992 CNQMENDIRAMRBH-NEPJUHHUSA-N 387.483 -0.066 0 50 GBAA CS(=O)(=O)NCCC(=O)N1C[C@@H]2OCCC(=O)N(Cc3ccccc3)[C@H]2C1 1857672876 IXCXBUWIQLPVRF-HOTGVXAUSA-N 395.481 -0.046 0 50 GBAA O=C(NCCOC1CN(C(=O)C2SCCCS2)C1)[C@H]1COCCO1 1875345630 DNOFNZBENPPZBE-GFCCVEGCSA-N 376.500 -0.058 0 50 GBAA CC(=O)N[C@H]1[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](CO)[C@@H](O)[C@@H]1O 4081872 QCTHLCFVVACBSA-JVNHZCFISA-N 379.365 -0.576 0 50 GBAA biogenic,in-vitro CC(C)=CCN1CCN(C(=O)CCCn2cnnn2)[C@H]2CS(=O)(=O)C[C@H]21 72420123 WLXJRJBAMSBIHX-CABCVRRESA-N 382.490 -0.271 0 50 GBAA CC(C)(C)N1C[C@]23C=C[C@H](O2)[C@H](C(=O)N2CCN(CC(N)=O)CC2)[C@@H]3C1=O 77407951 MEAFXYYDRJIFJK-FIIQBIKZSA-N 376.457 -0.804 0 50 GBAA CNC(=O)c1cc(S(=O)(=O)N2CCO[C@@H](c3nn[nH]n3)C2)ccc1OC 2100557114 MZPHTXRBECAMKL-GFCCVEGCSA-N 382.402 -0.670 0 50 GBAA CC(=O)N[C@@H](CO)C(=O)N1CCc2c(nc(-c3cccnc3)nc2N(C)C)C1 71748358 FHYWRZOWYMMUBJ-INIZCTEOSA-N 384.440 -0.014 0 50 GBAA Cc1cc(C)n(CC(=O)NCC2CCN(C(=O)CN3C(=O)CNC3=O)CC2)n1 952981492 ZCLIGFFXRZVIHP-UHFFFAOYSA-N 390.444 -0.593 0 50 GBAA CO[C@@H]1C[C@@H](C(=O)NCc2cc[nH]n2)CC[C@H]1NC(=O)CN1CCCC1=O 1875243551 LXRGHWYWZWQIQW-NWANDNLSSA-N 377.445 -0.052 0 50 GBAA CN(C)C(=O)N1CCN(C(=O)c2cc(C3CC3)n[nH]2)[C@H]2CS(=O)(=O)C[C@H]21 77503820 NVRPLGVMEZKVNZ-UONOGXRCSA-N 381.458 -0.108 0 50 GBAA O=C(Cn1nnnc1[C@H](c1ccccc1)N1CCOCC1)NCCc1cnn[nH]1 426498813 ZYLHWEZLVALFAF-KRWDZBQOSA-N 397.443 -0.428 0 50 GBAA CC(=O)NCC(=O)N1CC[C@@H]([C@@H]2CCCN(C(=O)Cc3n[nH]c(C)n3)C2)C1 1875322162 KMNGBIPCXPXWSC-HUUCEWRRSA-N 376.461 -0.121 0 50 GBAA CCNC(=O)c1cn(-c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)nn1 2325894678 HLQTYNMYOBKUTO-AWEZNQCLSA-N 382.380 -0.222 0 50 GBAA CC(=O)N[C@@H]1[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](CO)[C@H](O)[C@@H]1O 13526493 QCTHLCFVVACBSA-PLLDYVMSSA-N 379.365 -0.576 0 50 GBAA biogenic,in-vitro Cc1cc(C(=O)N2CCN(S(C)(=O)=O)[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)o1 77319262 QGLBHACAMVNSJY-QWHCGFSZSA-N 376.456 -0.221 0 50 GBAA O=C(Cn1ncnn1)NC[C@@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1 299798473 QANGWQUJTAGZJI-MRXNPFEDSA-N 391.476 -0.861 0 50 GBAA Cc1cccc(N=c2[nH]c(CN3CCO[C@@H](c4nnnn4C)C3)nc(=N)[nH]2)c1 2356166997 FXTGIYBIKWSZQM-CYBMUJFWSA-N 382.432 -0.145 0 50 GBAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3cnn(C)c3C)[C@@H]2SC1 17080546 RCWZRULUUPXSNC-NHYWBVRUSA-N 394.409 -0.356 0 50 GBAA O=C(CN1CCCCC1)N1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21 77469913 WJMOBAWMCRBZRJ-LSDHHAIUSA-N 379.486 -0.223 0 50 GBAA COc1ccc(C(=O)N2CCN3C(=O)[C@@H](Cc4cnc[nH]4)NC(=O)[C@@H]3C2)cc1 216204216 IYKLLQIWRYEBOG-CVEARBPZSA-N 383.408 -0.188 0 50 GBAA C[C@H]1CN(C(=O)C(=O)NCC[C@](O)(c2nccn2C)C(F)(F)F)CCO1 253407796 LGRHSEZVWCERLE-HZMBPMFUSA-N 378.351 -0.076 0 50 GBAA CN(CC(=O)N[C@H]1CCS(=O)(=O)C1)[C@H]1CCCN(c2cnn(C)c2)C1=O 332770501 NYFRBBCHTAKHHC-JSGCOSHPSA-N 383.474 -0.849 0 50 GBAA CS(=O)(=O)c1ccc(CN2CCCN(C(=O)Cn3cnnn3)CC2)cc1 1529109988 IKPVJHXZNUSNJO-UHFFFAOYSA-N 378.458 -0.189 0 50 GBAA COC1(C(=O)N2CCOCC2)CCN(C(=O)[C@H]2CCCCn3nnnc32)CC1 1857706219 LBVIPGYKCDNQQD-AWEZNQCLSA-N 392.460 -0.193 0 50 GBAA CN1CC2(CCN(C(=O)C(=O)Nc3ccc(S(C)(=O)=O)nc3)CC2)OC1=O 2325818648 PCRSCRMOEGXXFZ-UHFFFAOYSA-N 396.425 -0.133 0 50 GBAA C[C@H](NC(=O)N1CCN(S(N)(=O)=O)CC1)c1nc(-c2ccncc2)no1 426635567 VBTNOCPZJZVCGT-JTQLQIEISA-N 381.418 -0.277 0 50 GBAA Cn1cc(S(=O)(=O)NCc2nncn2C2CCCCC2)c(=O)n(C)c1=O 828410799 CGLXKKLHDQXLHW-UHFFFAOYSA-N 382.446 -0.341 0 50 GBAA CS(=O)(=O)N1C[C@@H]2CN(Cc3ccccc3OCCO)C[C@]2(C(=O)O)C1 1565526433 LQUNRGBWJNJGGG-YOEHRIQHSA-N 384.454 -0.164 0 50 GBAA CCC(CC)(C(=O)O)C(=O)N1CCN(S(=O)(=O)N=S(C)(C)=O)CC1 888096785 MHGRGLSRTZVGMI-UHFFFAOYSA-N 383.492 -0.006 0 50 GBAA COC(=O)N1CCN(C(=O)c2cnn3cccnc23)[C@H]2CS(=O)(=O)C[C@H]21 82170655 LGWLQGFJVMBQBB-NWDGAFQWSA-N 379.398 -0.581 0 50 GBAA CCCS(=O)(=O)N1CCCC[C@H]1C(=O)NC[C@H]1CS(=O)(=O)CCO1 332774971 AZEIMYKRKJCPQN-STQMWFEESA-N 382.504 -0.490 0 50 GBAA CN(C)C(=O)[C@@H]1CCS(=O)(=O)C12CN(C(=O)CN1CCCCCC1=O)C2 1857530782 IAAOACSEWXNNCU-ZDUSSCGKSA-N 385.486 -0.507 0 50 GBAA CNC(=O)CN(C)Cc1ccc(OC[C@H](O)CN2CCOCC2)c(OC)c1 95507275 JUUAIDCWBYHVTQ-MRXNPFEDSA-N 381.473 -0.055 0 50 GBAA CC[C@]1(O)C(=O)N(c2cccc(C(=O)NCc3noc(C(N)=O)n3)c2)N=C1C 222527649 WDIUMXPJXGBOGR-QGZVFWFLSA-N 386.368 -0.038 0 50 GBAA Cn1c(O)nc(=O)c2cc(S(=O)(=O)NC[C@H]3CCc4nccn4C3)cnc21 275222555 CFMUNEYPZHPNFC-SNVBAGLBSA-N 390.425 -0.229 0 50 GBAA CS(=O)(=O)N(CC(=O)O)C[C@H]1CN(C(=O)c2ccncc2Cl)CCO1 328606993 UMDWCZQLAPNVJU-SNVBAGLBSA-N 391.833 -0.078 0 50 GBAA C[C@H]1CN(C(=O)[C@H](C)S(C)(=O)=O)C[C@@H](C)N1C(=O)[C@@H](C)S(C)(=O)=O 408282419 WOGUEZNHRRQLOP-WHOHXGKFSA-N 382.504 -0.700 0 50 GBAA CC(=O)N1C[C@H](O)C[C@@H]1C(=O)NC[C@@H]1C[C@H](F)CN1c1ccnc(N(C)C)n1 476011200 WEBZFOUFNUQGBS-BYNSBNAKSA-N 394.451 -0.443 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(Cc2cc(=O)n3cccc(O)c3n2)C[C@@H]1O 1529179492 BNQUEKOAKFTARU-FZMZJTMJSA-N 382.442 -0.916 0 50 GBAA Cc1cc(C)n(CC(=O)N[C@@H]2CCC[C@@H](NC(=O)Cn3cnnn3)C2)c(=O)n1 1857671630 MJIKQUGDSITILO-ZIAGYGMSSA-N 388.432 -0.910 0 50 GBAA COCc1nnc(N2C[C@@H](C(=O)NCCOc3nonc3C)CC2=O)s1 1857718810 UIQNCEGACIVAPH-VIFPVBQESA-N 382.402 -0.076 0 50 GBAA CO[C@@H]1CC[C@H](C(=O)NCCOc2nonc2C)C[C@H]1NS(C)(=O)=O 2100482469 BDUIYEDCXYAGNA-QJPTWQEYSA-N 376.435 -0.394 0 50 GBAA CN(C)CCCn1ccnc1C1CCN(C(=O)CN2CCNC(=O)C2)CC1 95354049 FBZMWRDJTLQEQD-UHFFFAOYSA-N 376.505 -0.027 0 50 GBAA O=C(Cn1ncnn1)N1C[C@@H]2CN(c3noc(-c4ccccc4)n3)C[C@@]2(CO)C1 1772816610 PSUMNKALIOQNAR-RDTXWAMCSA-N 396.411 -0.320 0 50 GBAA O=C(NC[C@@H]1CCCO1)[C@@]12CCCCN1C[C@@H](NS(=O)(=O)c1cn[nH]c1)C2 1857693250 OKJCQXLHDHAQLX-ZQIUZPCESA-N 397.501 -0.020 0 50 GBAA CN1CCN(c2ccc(N(CC(=O)N3CCOCC3)S(C)(=O)=O)cn2)CC1 2356140071 SBGLJJWPDMDZHT-UHFFFAOYSA-N 397.501 -0.542 0 50 GBAA CCn1ncnc1[C@H]1N[C@@](Cc2c[nH]cn2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12 67935278 CCHHBYQUBVNDSL-YXPOGWMNSA-N 387.400 -0.949 0 50 GBAA CNC(=O)c1cc(S(=O)(=O)N[C@@H]2COCC[C@@H]2OCC(N)=O)cs1 222604617 UFJBUANTZNENNA-ZJUUUORDSA-N 377.444 -0.955 0 50 GBAA NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CN1CCO[C@@H]2CCOC[C@H]21 367835817 REOSQXOTAKIDTH-HZPDHXFCSA-N 381.454 -0.287 0 50 GBAA O=S(=O)(N1CCCCCC1)N1CCN(S(=O)(=O)N2CCOCC2)CC1 2891050 CWZJGNBEQYGOJE-UHFFFAOYSA-N 396.535 -0.698 0 50 GBAA CN1CCN(Cc2nnc(C3CCN(C(=O)Cn4cncn4)CC3)n2C)CC1 96136247 SVFHBMJRDVRVAE-UHFFFAOYSA-N 387.492 -0.440 0 50 GBAA CN1CC[C@]2(C(=O)NCCOCCO)CCCN(C(=O)c3cn(C)cn3)[C@H]2C1 1800410445 TYBPIYVWJZJPTG-QFBILLFUSA-N 393.488 -0.528 0 50 GBAA COC(=O)c1cncc(C(=O)N[C@@H]2C[C@H]3CO[C@@H](CC(=O)N(C)C)CN3C2)c1 1857736093 KEKJZBZDLJYBFT-PMPSAXMXSA-N 390.440 -0.082 0 50 GBAA CCOc1ncccc1CNC(=O)N1CC2(C1)[C@@H](C(=O)NC)CCS2(=O)=O 1875394025 YNWIGKPSCUMJNQ-CYBMUJFWSA-N 396.469 -0.075 0 50 GBAA COCCN1CCC[C@@]2(CCCN2C(=O)c2cc(=O)n(C)c(=O)n2C)C1=O 2356169550 UFEDPLPACQLALF-GOSISDBHSA-N 378.429 -0.672 0 50 GBAA CC(C)N1CCN(c2nccc(N3CCN[C@H]4CS(=O)(=O)C[C@H]43)n2)CC1 77503648 FUJRDLQXWBLAEO-LSDHHAIUSA-N 380.518 -0.418 0 50 GBAA CCn1cc(CNC(=O)c2cccc(S(=O)(=O)NCCC(N)=O)c2)cn1 95364078 PISQDQUPJBTFPN-UHFFFAOYSA-N 379.442 -0.013 0 50 GBAA O=C(CCn1cccn1)N1CCN(c2ncccn2)[C@H]2CS(=O)(=O)C[C@H]21 219443595 TWEOICKJHVZTBC-KGLIPLIRSA-N 376.442 -0.422 0 50 GBAA CN1C[C@H]2COC[C@@H]1CN(S(=O)(=O)c1ccc(S(N)(=O)=O)cc1)C2 1704335617 PIRIBLHUIREWLB-NEPJUHHUSA-N 375.472 -0.715 0 50 GBAA CS(=O)(=O)N1CCN(Cc2cc3n(n2)CCN(Cc2ncc[nH]2)C3)CC1 72145580 WMVZOYYDSXIDRW-UHFFFAOYSA-N 379.490 -0.301 0 50 GBAA CN1CCN(C(=O)CCc2cc3n(n2)CCN(C(=O)c2c[nH]c(=O)[nH]2)C3)CC1 91951276 DACXCTJNCNLZNI-UHFFFAOYSA-N 387.444 -0.738 0 50 GBAA C[C@@H]1CN=C(N2CCN(C(=O)[C@](C)(O)CN3C(=O)NC(C)(C)C3=O)CC2)S1 1875262084 DOITWJUBDUXWAG-PIGZYNQJSA-N 397.501 -0.297 0 50 GBAA CC(=O)NCC(=O)N1CC[C@H](N(C)c2cc(C3CC3)nc(S(C)(=O)=O)n2)C1 1875330683 XUPVCKSOSSJYNI-ZDUSSCGKSA-N 395.485 -0.069 0 50 GBAA O=C(CCn1nnnc1CN1CCOCC1)N1CCN(C2CCCC2)C(=O)C1 19743309 GFOUMESVDBKMLQ-UHFFFAOYSA-N 391.476 -0.491 0 50 GBAA Cn1cc(S(=O)(=O)NCCN2CCC[C@@](O)(C(=O)N3CCCC3)C2)cn1 329140973 TZDVIXYSVQJKMX-INIZCTEOSA-N 385.490 -0.852 0 50 GBAA CS(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)COc1ccc3nncn3n1)C2 1073244570 ANOFXSHAPGRVKD-NEPJUHHUSA-N 380.430 -0.615 0 50 GBAA CCc1n[nH]cc1C(=O)N1CCN(c2ncccn2)[C@H]2CS(=O)(=O)C[C@H]21 1565507803 XVBRHEIEHYESPK-KGLIPLIRSA-N 376.442 -0.110 0 50 GBAA C[C@H]1CN(C(=O)CN2CCCN(C(=O)CN3CCOC3=O)CC2)C[C@@H](C)O1 1772805569 OYLRRCGFYUOLDQ-GASCZTMLSA-N 382.461 -0.391 0 50 GBAA CCc1nccn1CCC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1cc[nH]c1 1775983827 TZYCCGZXXNDWAX-ZIAGYGMSSA-N 393.469 -0.125 0 50 GBAA CC(C)NC(=O)N1C[C@H]2[C@H](NC(=O)c3ccn(C)c(=O)c3)CS(=O)(=O)[C@H]2C1 1857692511 IQIRWZZXZIJHIT-MJBXVCDLSA-N 396.469 -0.670 0 50 GBAA NC(=O)[C@H]1CCS(=O)(=O)C12CN(C(=O)c1cnnn1-c1cccc(F)c1)C2 1875395923 PNJOVECMIOLBME-GFCCVEGCSA-N 393.400 -0.479 0 50 GBAA C[C@]1(C(=O)N2CC(O)(CNC(=O)c3ccc(CO)c(Cl)c3)C2)CNC(=O)C1 2325828874 UMSSPBHSFUKSPD-QGZVFWFLSA-N 395.843 -0.338 0 50 GBAA Cn1c(O)c([C@@H]2c3ccccc3Oc3c2c(=O)n(C)c(=O)n3C)c(=O)n(C)c1=O 4165945 BAGFUWCHJAATEK-NSHDSACASA-N 398.375 -0.527 0 50 GBAA COCCNC(=O)[C@H]1CCCN(C2CCN(C(=O)CCn3cnnn3)CC2)C1 71765567 DRCXGFJWIHOVIJ-HNNXBMFYSA-N 393.492 -0.471 0 50 GBAA CS(=O)(=O)N(CC(=O)N1C[C@H]2COC[C@@H](C1)C(=O)N2)c1cccc(F)c1 1875250162 CCWRSZXTKWMFBJ-YPMHNXCESA-N 385.417 -0.435 0 50 GBAA O=c1[nH]c(=O)n(C(=C(Cl)Br)n2cc(F)c(=O)[nH]c2=O)cc1F 5713100 VDFOWYIQJQZEIX-UHFFFAOYSA-N 397.519 -0.252 0 50 GBAA O=C(CCn1nnnc1CN1CCOCC1)NC[C@H]1COc2ccccc2O1 20909190 HVYPRCYONSMEOB-AWEZNQCLSA-N 388.428 -0.148 0 50 GBAA CS(=O)(=O)N(CC(=O)O)C[C@H]1CN(C(=O)CCc2ccncc2)CCO1 435700104 DNBRPRPHXQQNLI-CQSZACIVSA-N 385.442 -0.412 0 50 GBAA Cn1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(=O)n(C)c1=O 828407457 SHRFOYWIOPRUDZ-UHFFFAOYSA-N 386.408 -0.229 0 50 GBAA CCn1cc(S(=O)(=O)N[C@@H]2COC[C@H]2CS(=O)(=O)N(C)C)c(C)n1 1704335679 DDAXLODJOFBOLP-NWDGAFQWSA-N 380.492 -0.604 0 50 GBAA Cn1cnc2c1c(=O)n(CC(=O)N1[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]31)c(=O)n2C 299753125 WXMYRLZZGNJOGF-SRVKXCTJSA-N 389.412 -0.322 0 50 GBAA CN(C)CCO[C@H]1COCC[C@@H]1NS(=O)(=O)c1cc(C(N)=O)cs1 1565527740 CGGZRLTUODDJEM-RYUDHWBXSA-N 377.488 -0.139 0 50 GBAA O=C(N[C@H]1COC[C@@H]1O)c1cc2c(s1)CCOC21CCN(C(=O)CO)CC1 1857685096 CCKHELZCMVWOQF-STQMWFEESA-N 396.465 -0.380 0 50 GBAA COC(=O)C1(NC(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)CC(OC)C1 1875347547 PIJJHJBYAOVNIM-GHIVCGBISA-N 375.381 -0.036 0 50 GBAA C[C@@H]1COC[C@@](CO)(CNS(=O)(=O)N2CCOCC2)N1Cc1ccccc1 1875396488 JMRXJJTVMSEJGZ-AEFFLSMTSA-N 399.513 -0.195 0 50 GBAA CCn1cnnc1CCNc1nccc(N2CCN[C@@H]3CS(=O)(=O)C[C@@H]32)n1 1073371076 IYJLPROPINJJHL-OLZOCXBDSA-N 392.489 -0.682 0 50 GBAA O=C(NC[C@@H]1COCCO1)c1cccc(S(=O)(=O)N2CCCNCC2)c1 95353681 RVIANOHJOYJYDN-OAHLLOKOSA-N 383.470 -0.184 0 50 GBAA C[C@H]1CN(C[C@@H](C)O)CCN1c1ncnc2c1ncn2CC1(CO)COC1 828694394 PWCADQYOUITSKQ-UONOGXRCSA-N 376.461 -0.274 0 50 GBAA O=S1(=O)CC[C@H](S(=O)(=O)N2CCc3nc(-c4cccnc4)nn3CC2)C1 2356167029 RORWVDQWYGLCPM-ZDUSSCGKSA-N 397.482 -0.285 0 50 GBAA CCCCOCC(=O)N1CCN(C(=O)CN(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21 82098325 DWXXPCFWTYLXCY-KGLIPLIRSA-N 375.491 -0.799 0 50 GBAA N=C1NC(=O)C2(CCN(C(=O)N[C@H]3CC(=O)N(Cc4ccccc4)C3)CC2)N1 584887924 VCDUVGWNROHYNI-AWEZNQCLSA-N 384.440 -0.014 0 50 GBAA O=C(CC[C@@H]1NC(=O)NC1=O)NCCNS(=O)(=O)c1ccc(Cl)cc1 952967649 KRAQHXPFIKSCTM-NSHDSACASA-N 388.833 -0.277 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(C2CCN(C(=O)c3cccnc3)CC2)C[C@@H]1O 1529161363 GHOPJJOKCVIBHM-RDJZCZTQSA-N 396.513 -0.130 0 50 GBAA O=c1oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc2c2c1CCCC2 1857525489 SJHMOBODHQGXRF-OYNZLANYSA-N 378.377 -0.150 0 50 GBAA CN1C(=O)CCO[C@H]2CN(S(=O)(=O)c3ccc4oc(=O)n(C)c4c3)C[C@@H]21 1857700988 JRCGRJREDYNHHC-JSGCOSHPSA-N 381.410 -0.248 0 50 GBAA CS(=O)(=O)Nc1ccc(S(=O)(=O)N2[C@H]3CC[C@H]2C(=O)NC3)c(F)c1 2325819037 ORBNMDIGAFIXLB-ONGXEEELSA-N 377.419 -0.151 0 50 GBAA COC[C@@H](O)CNC(=O)c1cc2c(s1)CCOC21CCN(C(=O)CO)CC1 1857685317 HTSKSWJTMNMNST-LBPRGKRZSA-N 398.481 -0.132 0 50 GBAA O=C1CC[C@@H](N2C(=O)c3ccc(C(=O)NCCn4cccn4)cc3C2=O)C(=O)N1 2325897740 GJIGTYCSCNPRAJ-CQSZACIVSA-N 395.375 -0.286 0 50 GBAA COc1cccc(CN2CCNC(=O)C2)c1OC[C@@H](O)CN1CCOCC1 39447288 LXTQGGMUSSHFKF-INIZCTEOSA-N 379.457 -0.301 0 50 GBAA COC(=O)[C@H]1CNC(=O)CN1C(=O)c1nn(-c2ccccc2F)c(C)cc1=O 253432304 YSVQPDVDPNJOTA-CYBMUJFWSA-N 388.355 -0.206 0 50 GBAA NC(=O)c1cccnc1N1CCN(c2cc(N)nc(N3CCOCC3)n2)CC1 1529151808 FIINVDZLWWJSGL-UHFFFAOYSA-N 384.444 -0.284 0 50 GBAA COc1nccnc1N1CCCN(C(=O)C[C@@H]2C(=O)N(C)C(=O)N2C)CC1 1772810005 BZTZNPOWCPJFIF-GFCCVEGCSA-N 376.417 -0.194 0 50 GBAA C[C@H]1CN(Cc2nnnn2CC(=O)NCCSc2nccn2C)C[C@@H](C)O1 20780084 DOJWAJIDLLQHSX-BETUJISGSA-N 394.505 -0.076 0 50 GBAA Cn1c(=O)n(C)c2cc(CNC(=O)c3cn(CCN4CCOCC4)nn3)ccc21 20781568 VRMGWDCZXIOZPF-UHFFFAOYSA-N 399.455 -0.269 0 50 GBAA COc1ccc([C@H]2NC(=O)CO[C@@H]2C(=O)N2CCCNC(=O)C2)cc1OC 1529120050 RKPBDODBQSOXJM-SJORKVTESA-N 377.397 -0.392 0 50 GBAA Cc1nn(CCC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2NS(C)(=O)=O)c(C)c1C 1775979583 XDXXMADGZHXCGL-CHWSQXEVSA-N 392.503 -0.971 0 50 GBAA O=C(N[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)CCc3ccc(O)nn3)C[C@@H]12)C1CC1 1857684371 LMDBHDVNDKZXHG-MJBXVCDLSA-N 394.453 -0.735 0 50 GBAA COc1cn(C)c(C(=O)N[C@@H]2CC(=O)N(CCN3CCOCC3)C2)cc1=O 2325773422 WIJDUYHIDYBANG-CYBMUJFWSA-N 378.429 -0.943 0 50 GBAA CNC(=O)Cc1nc(-c2cnc3cccnn23)n([C@@H]2CCS(=O)(=O)C2)n1 1857670362 JVAZZIPPZPOICJ-SNVBAGLBSA-N 375.414 -0.364 0 50 GBAA CN(C)[C@@H]1CS(=O)(=O)[C@H]2CN(c3cncc(C(=O)N4CCOCC4)n3)C[C@@H]12 1857690300 GAOZDYCMFAKRKR-CFVMTHIKSA-N 395.485 -0.888 0 50 GBAA O=C(c1nc2ncccn2n1)N1CC[C@@]2(C1)Cn1c(CCCO)nnc1CO2 1857691016 RYPJRHQDUFATLJ-QGZVFWFLSA-N 384.400 -0.544 0 50 GBAA COC(=O)[C@H]1CCC2(CCOCC2)CN1Cc1cc(=O)n2[nH]c(=N)[nH]c2n1 2325821652 IFZMQIMZTMCVFC-GFCCVEGCSA-N 376.417 -0.236 0 50 GBAA Cc1ccc(N(CC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)S(C)(=O)=O)cc1 299798721 RBBUQRBZKQUTSQ-CHWSQXEVSA-N 376.456 -0.965 0 50 GBAA Cn1ccnc1[C@@]1(CNC(=O)c2cnc(OCC3CC3)cn2)NC(=O)NC1=O 1875273499 CPHBONBWHJSCCF-QGZVFWFLSA-N 385.384 -0.536 0 50 GBAA O=C(N[C@H]1CC[C@H](C(=O)NCCn2ccnn2)C[C@@H]1O)c1ccncc1F 1940197113 SMSAKXLUDXQUOK-CQDKDKBSSA-N 376.392 -0.112 0 50 GBAA CCCN1CCC[C@@]2(CCCN2S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1=O 2356168841 PIUUVHHOUVYQFW-QGZVFWFLSA-N 398.485 -0.360 0 50 GBAA COCCN1CCN(C(=O)c2cnn3ccccc23)[C@H]2CS(=O)(=O)C[C@H]21 82091958 SQVGYOIIQIPMIR-CVEARBPZSA-N 378.454 -0.096 0 50 GBAA COCc1noc(CN2CCN(C(=O)C3CCC3)[C@H]3CS(=O)(=O)C[C@H]32)n1 1565525505 AEZBHJQIYSESCW-OLZOCXBDSA-N 384.458 -0.174 0 50 GBAA O=C(CN1CCN(c2ncccn2)[C@H]2CS(=O)(=O)C[C@H]21)N1CCCCC1 1565529279 RIYGMGVWDKFHAI-CABCVRRESA-N 379.486 -0.223 0 50 GBAA Cn1nc(C(=O)N2C[C@H]3[C@@H](C2)OC(=O)N3CCCN2CCOCC2)ccc1=O 67643289 FQEFPAHMPCLWLM-LSDHHAIUSA-N 391.428 -0.852 0 50 GBAA Cc1cc(N2CCC[C@@H](NS(=O)(=O)c3cc(C(N)=O)n(C)c3)C2=O)n(C)n1 266307613 DEYPRFVOYRTOEY-GFCCVEGCSA-N 394.457 -0.360 0 50 GBAA Cn1c(N2CC[C@H](NS(=O)(=O)Cc3ccccc3F)C2)cc(=O)n(C)c1=O 1857527872 PGJUHTFRYBRBEL-ZDUSSCGKSA-N 396.444 -0.079 0 50 GBAA Cc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)N3CCNC(=O)C3)CC[C@H]2O)nc(C)n1 1875250150 BHDCSDVEDLMHDX-GZBFAFLISA-N 375.429 -0.689 0 50 GBAA Cn1c(=O)[nH]c(=O)c2c1nc(N(CCO)CCO)n2CCCc1ccccc1 1245418 NRVMZIDBHPNJRC-UHFFFAOYSA-N 387.440 -0.153 0 50 GBAA C[C@@H]1CC[C@@H](CCC(=O)N2CCO[C@H](CN(CC(=O)O)S(C)(=O)=O)C2)O1 328602968 DMGSSVGIFJPQEM-RDBSUJKOSA-N 392.474 -0.092 0 50 GBAA C[C@H](NC(=O)c1cc2ccccc2c(=O)n1C)C(=O)N1CCS(=O)(=O)CC1 285414479 VEWXAOJDEMWZAL-LBPRGKRZSA-N 391.449 -0.086 0 50 GBAA Cc1nnc(CN2C[C@@H]3CN(C(=O)CCn4cnnn4)C[C@]3(CO)C2)s1 1772711386 YGHRWMOYVLHEOO-DOMZBBRYSA-N 378.462 -0.824 0 50 GBAA Cc1oc(C(=O)N[C@H]2CCCN(C(=O)[C@H](O)C3CC3)C2)cc1S(N)(=O)=O 2325826826 NHKNZRKGVRZZEM-SMDDNHRTSA-N 385.442 -0.273 0 50 GBAA CC(C)NC(=O)C(=O)NCCN1CCN(S(=O)(=O)c2ccccc2)CC1 20387026 GBQIYZGJAXLCET-UHFFFAOYSA-N 382.486 -0.366 0 50 GBAA O=C(CCc1nc2ccccc2[nH]c1=O)N1CCN[C@H]2CS(=O)(=O)C[C@H]21 91587063 JVQJOBLWTUEBEX-LSDHHAIUSA-N 376.438 -0.547 0 50 GBAA COCc1nc(CN2CCN(C(=O)C3CCC3)[C@@H]3CS(=O)(=O)C[C@@H]32)no1 95502558 XBUXVXJJICAUIN-QWHCGFSZSA-N 384.458 -0.174 0 50 GBAA CC[C@@]1(O)C(=O)N(c2cccc(C(=O)NCc3noc(C(N)=O)n3)c2)N=C1C 222527705 WDIUMXPJXGBOGR-KRWDZBQOSA-N 386.368 -0.038 0 50 GBAA Cc1cc(C(=O)N2C[C@@H](O)[C@H](Cc3cnccn3)C2)c2c(O)nc(=O)n(C)c2n1 1857722448 INEOXMSCMXREAB-BXUZGUMPSA-N 396.407 -0.192 0 50 GBAA O=C1CC[C@H](N2C(=O)c3ccc(C(=O)NCCn4cccn4)cc3C2=O)C(=O)N1 2325897739 GJIGTYCSCNPRAJ-AWEZNQCLSA-N 395.375 -0.286 0 50 GBAA CCCC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)CCc1c(C)nc(O)nc1C 1772816842 VLRIUTOPBXNZTP-ZIAGYGMSSA-N 398.485 -0.070 0 50 GBAA COc1ccc(S(=O)(=O)N2CCN(C(=O)c3nc(=O)n(C)[nH]3)CC2)cc1 2356168834 PFXVMFCGABZSSE-UHFFFAOYSA-N 381.414 -0.736 0 50 GBAA CC(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 8622351 SFEQTFDQPJQUJM-YGSHXTJESA-N 394.340 -0.557 0 50 GBAA biogenic O=C1CN(C(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(CCOc5ccccc5)C(=O)[C@@H]24)O3)CCN1 77485695 VFSLGWOCWPYILT-VZRKHXGSSA-N 397.431 -0.194 0 50 GBAA COCC(=O)N1C[C@@H]2CNC[C@]2(C(=O)N2CCC(Cn3cccn3)CC2)C1 209960511 DKOKFESCQZLKST-LPHOPBHVSA-N 375.473 -0.184 0 50 GBAA O=C(N[C@@H]1CCN(c2cnccn2)C[C@H]1O)c1cnn2cc(CCO)cnc12 244858510 VMOAWLCUFDIXGM-HUUCEWRRSA-N 383.412 -0.576 0 50 GBAA CNc1nc(C(N)=O)c(NC(=O)CN2CCN(c3ncccn3)CC2)s1 1506399978 LCPCOWJEXFJZCK-UHFFFAOYSA-N 376.446 -0.166 0 50 GBAA CC(=O)OC[C@@H]1O[C@H](n2cnc3c(O)ncnc32)[C@H](OC(C)=O)[C@H]1OC(C)=O 17002792 SFEQTFDQPJQUJM-VFFTVRQLSA-N 394.340 -0.144 0 50 GBAA biogenic CS(=O)(=O)N[C@@H]1[C@@H](NC(=O)CN2CCc3ccccc3C2)[C@H]2CCO[C@H]21 219938691 GBRZIXFMTSCQOC-BZZMCLGOSA-N 379.482 -0.134 0 50 GBAA CCOCc1nnc(N2C[C@H](C(=O)N3CCS(=O)(=O)CC3)CC2=O)s1 1857728422 AVSYTEHHCBZJRT-SNVBAGLBSA-N 388.471 -0.316 0 50 GBAA O=C(C[C@@H]1C(=O)NCCN1C/C=C/c1ccccc1)NCCc1n[nH]c(=O)[nH]1 72134521 BPHDXDRYBBTHSO-NFBGWVBBSA-N 384.440 -0.339 0 50 GBAA CO[C@@](C)(CO)CNC(=O)c1ccccc1S(=O)(=O)CCS(C)(=O)=O 864096632 MKNQPJHUKSGJBQ-OAHLLOKOSA-N 393.483 -0.368 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2cc3ccccc3n(C)c2=O)C[C@H]1O 1529158772 LGIHSRLWYGXWQZ-XJKSGUPXSA-N 393.465 -0.137 0 50 GBAA COC(=O)c1cc(O)cc(C(=O)N2C[C@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)c1 1616125623 ISFFEISEJWQFLV-OCCSQVGLSA-N 386.426 -0.497 0 50 GBAA CC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1cc(C)nc2c1c(C)nn2C 1772815919 CRGKVNQGPVTNRC-CHWSQXEVSA-N 379.442 -0.383 0 50 GBAA Cc1c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc2c3c(c(=O)oc12)CCC3 1857525492 SOMOEUGBXPIAPB-LCEIHVTHSA-N 378.377 -0.231 0 50 GBAA CCn1ncc(CN2CCN(S(C)(=O)=O)[C@@H]3CS(=O)(=O)C[C@@H]32)c1C 72480451 WVDSQCSKRIBFED-UONOGXRCSA-N 376.504 -0.546 0 50 GBAA CN(C)S(=O)(=O)Nc1ccc(S(=O)(=O)N2C[C@@H]3CC(=O)N[C@@H]3C2)cc1 1857675626 BJGQYTKDMGVBOM-GXFFZTMASA-N 388.471 -0.586 0 50 GBAA NCC(=O)N1CCC2(CC1)OCCc1cc(C(=O)N[C@@H]3CCNC3=O)sc12 1857689356 OBSBLERMGPYDMG-GFCCVEGCSA-N 392.481 -0.285 0 50 GBAA NC(=O)c1ccc(C(=O)N2CCN(CCNC(=O)Cc3cccnc3)CC2)o1 1875327251 RPVHAIHNLZQDEH-UHFFFAOYSA-N 385.424 -0.110 0 50 GBAA CS(=O)(=O)N1CCO[C@@H](CNC(=O)c2cccc(N3CCNC3=O)c2)C1 96136701 GSLHNIORMFBLRR-AWEZNQCLSA-N 382.442 -0.394 0 50 GBAA CCN1CCNC(=O)[C@H]1CC(=O)N1CCCN(CCn2ccc(C)n2)CC1 1800410817 BGFGKKHXCHDNMX-QGZVFWFLSA-N 376.505 -0.064 0 50 GBAA CCOc1cccnc1S(=O)(=O)NCc1cn(CCOC)c(=O)nc1O 1875313670 WNBMRBTYYXKJPX-UHFFFAOYSA-N 384.414 -0.133 0 50 GBAA CO[C@H]1C[C@@H](C(=O)NCCc2nncn2C)CC[C@@H]1NS(=O)(=O)CC1CC1 2356152571 PSPCGMMGOCANQZ-KKUMJFAQSA-N 399.517 -0.013 0 50 GBAA COCC(=O)N1CCN(C(=O)c2ccc(OC)cc2)[C@H]2CS(=O)(=O)C[C@H]21 77453582 SEJUWXRBFAHECV-CABCVRRESA-N 382.438 -0.208 0 50 GBAA CCn1c(CN(C)C)nnc1C1CCN(C(=O)CN2CC(=O)NC2=O)CC1 96133009 FAJIJRQLPGASFJ-UHFFFAOYSA-N 377.449 -0.383 0 50 GBAA Cc1cc(CN(C)c2nccc(N3CCN[C@H]4CS(=O)(=O)C[C@H]43)n2)no1 77298712 WMFKVFJTIFUHTM-UONOGXRCSA-N 378.458 -0.015 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2nn(C)c(=O)c3ccccc23)C[C@H]1O 1857714926 SMHXYIDVUSLYKP-SMDDNHRTSA-N 394.453 -0.742 0 50 GBAA CC(=O)NCC(=O)N[C@]1(C)CCOC2(CCN(c3cnccn3)CC2)[C@H]1O 1772707601 VPKBKJJHLHIOGS-DLBZAZTESA-N 377.445 -0.392 0 50 GBAA COCCOCC(=O)N1C[C@@H]2CN(C(=O)c3cncc(F)c3)C[C@]2(CO)C1 1772708859 LFYWJFHVNWKBRS-KDOFPFPSSA-N 381.404 -0.223 0 50 GBAA O=C1CN(C(=O)[C@@H]2C[C@H](O)[C@@H](NC(=O)COc3ccccc3Cl)C2)CCN1 2356153745 STVGCEGADUUNGL-UBHSHLNASA-N 395.843 -0.067 0 50 GBAA Cc1c(C)n2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc2n1CCO 20646910 OVZRIMGKPYWAMY-UHFFFAOYSA-N 390.444 -0.909 0 50 GBAA CC(C)C(=O)N1CCN(S(=O)(=O)c2cn(C)cn2)[C@H]2CS(=O)(=O)C[C@H]21 72421857 LOIQCPIEAVGXQM-NEPJUHHUSA-N 390.487 -0.925 0 50 GBAA COCCN1C[C@]23C=C[C@H](O2)[C@H](C(=O)N(C)CCc2noc(C)n2)[C@@H]3C1=O 77436673 ARQLUDNDOYUSRT-FRQROOTJSA-N 376.413 -0.193 0 50 GBAA Cn1c(N2CCC(CNC(=O)[C@H]3CCCO3)CC2)nc2c1c(O)nc(=O)n2C 952860041 AUBQYANLQWRKQT-GFCCVEGCSA-N 390.444 -0.116 0 50 GBAA CC(=O)N1CCC(C(=O)N2CC[C@H](NC(=O)c3cc(C)on3)[C@@H](O)C2)CC1 1565508346 FTLYZKNYJVFINF-HOCLYGCPSA-N 378.429 -0.067 0 50 GBAA COCC(=O)N[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)CCc3cccnc3)C[C@@H]12 1857692353 ANNZGKRXCYBYAS-ZNMIVQPWSA-N 381.454 -0.599 0 50 GBAA CC(=O)Nc1ccc(S(=O)(=O)N2CCN3C(=O)CN(C)C(=O)[C@H]3C2)cc1 65398867 NVFKJOFWHSOBRH-CQSZACIVSA-N 380.426 -0.682 0 50 GBAA CN1CCN(C[C@H](O)COc2ccc(CN3CCC(O)(CO)CC3)cc2)CC1 95522712 CFAKGZVVJGOMCC-IBGZPJMESA-N 393.528 -0.007 0 50 GBAA NS(=O)(=O)c1ccc(F)c(C(=O)N[C@@H]2COCC[C@@H]2OCC(=O)O)c1 218481982 SGWUBVWLDCHPTE-NEPJUHHUSA-N 376.362 -0.538 0 50 GBAA COCCN1C[C@H](C(=O)NCCN2CCN(c3ncccn3)CC2)CC1=O 496598880 LFUVYUIUJMGCAD-OAHLLOKOSA-N 376.461 -0.790 0 50 GBAA COC[C@@H](O)C(=O)N1CC[C@@H](N(C)c2cc(C3CC3)nc(S(C)(=O)=O)n2)C1 1875330567 TWYDUBBBWCKPPO-TZMCWYRMSA-N 398.485 -0.198 0 50 GBAA O=C(O)CCCn1c(=O)c2cc3c(=O)n(CCCC(=O)O)c(=O)c3cc2c1=O 2835209 PPHRDXNGAUHREN-UHFFFAOYSA-N 388.332 -0.358 0 50 GBAA Nc1nc(N2CCN(C[C@]3(O)CCCN(CC4CCC4)C3=O)CC2)cc(=O)[nH]1 67770513 MDRPDKROMVZHAP-LJQANCHMSA-N 390.488 -0.372 0 50 GBAA CN(C)C(=O)C[C@H]1CN2C[C@@H](NC(=O)c3cnc4ccccn4c3=O)C[C@H]2CO1 1857715646 BCSJCPOCOSADHM-KKUMJFAQSA-N 399.451 -0.256 0 50 GBAA COCC(=O)N1CCN(C(=O)c2nc3ncccc3[nH]2)[C@H]2CS(=O)(=O)C[C@H]21 97679826 FUQNCFPXISRPSM-NEPJUHHUSA-N 393.425 -0.946 0 50 GBAA COCc1noc(CNC(=O)[C@@H]2C[C@@H](O)[C@H](NC(=O)c3cscn3)C2)n1 1875250369 SIZCIRPTLSUIBR-IQJOONFLSA-N 381.414 -0.142 0 50 GBAA C[C@H](O)C(=O)N1CCN(c2ncnc3c2ncn3CC2(O)CCOCC2)CC1 1875269264 PRRLFCAHLGZWCV-ZDUSSCGKSA-N 390.444 -0.603 0 50 GBAA COc1ccc(OCCNC(=O)N2CC3(C2)[C@H](C(N)=O)CCS3(=O)=O)cc1 1875392963 BITLVBASLGDMFX-AWEZNQCLSA-N 397.453 -0.242 0 50 GBAA COc1cccc(S(=O)(=O)N[C@H]2COC[C@H]2CS(=O)(=O)N(C)C)c1 1704337253 PXIYRQKAXSIHJT-FZMZJTMJSA-N 378.472 -0.120 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1ccc2c(c1)OCC(=O)N2 1704338389 SIUPCKADSRGNJM-AAEUAGOBSA-N 383.426 -0.346 0 50 GBAA CC[C@@H]1[C@H](C(=O)NCc2cnn(C)c2)C[C@@H]2CN(c3nccc(=N)[nH]3)CC(=O)N21 1857687020 NNSJPSAVKAHMNJ-RBSFLKMASA-N 398.471 -0.245 0 50 GBAA O=C(CCCn1cncn1)N[C@@H]1CS(=O)(=O)[C@H]2CN(C3CCOCC3)C[C@@H]12 1857703749 QVSKHFQQQNPZNV-XHSDSOJGSA-N 397.501 -0.549 0 50 GBAA COc1cc(C(=O)N[C@@H]2C[C@H](C(=O)NCCCn3ccnn3)C[C@H]2O)ccn1 1875244949 CNVDGULMARULAX-RRFJBIMHSA-N 388.428 -0.243 0 50 GBAA CN1CCc2[nH]nc(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H]3NC(=O)[C@H]4CC[C@H]43)c2C1 2325873080 YHXUDAKHQSLORJ-CQUYNDQOSA-N 398.467 -0.653 0 50 GBAA CN1C[C@H](C(=O)N[C@H]2CC3(CN(C(=O)C4=CCOCC4)C3)n3ccnc32)CC1=O 2332237802 MGQACSFMSUHSHU-CABCVRRESA-N 399.451 -0.193 0 50 GBAA C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)NCCS(C)(=O)=O)c2)CCN1 216375124 NOICCFQYQBUZQQ-GFCCVEGCSA-N 389.499 -0.557 0 50 GBAA Cc1cc(CC(=O)N[C@@H]2CS(=O)(=O)[C@H]3CN(C4CCOCC4)C[C@@H]23)on1 1857690494 KWWNWMRLCLLGKM-XHSDSOJGSA-N 383.470 -0.082 0 50 GBAA CC(=O)N1CS(=O)(=O)C[C@@H]1C(=O)N[C@H](C)Cn1cc(-c2cncs2)nn1 1875346244 XKYKBGKGGPHQOH-BXKDBHETSA-N 398.470 -0.491 0 50 GBAA Cc1cn(CC(=O)N[C@H]2CC[C@H](C(=O)NCC3CC3)C[C@@H]2O)c(=O)nc1O 2100477893 HTPMIMRFTUCLAD-IHRRRGAJSA-N 378.429 -0.571 0 50 GBAA O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](COP(=O)(O)O)O2)cc1Br 12501332 LHLHVDBXXZVYJT-QYNIQEEDSA-N 387.079 -0.943 0 50 GBAA CCN1CCN(CCN2CC3(CCN(C(=O)CNC(N)=O)CC3)OC2=O)CC1 72432638 BDORAWSLJWGGRR-UHFFFAOYSA-N 396.492 -0.894 0 50 GBAA O=C(CN1CCN(c2ncccn2)[C@H]2CS(=O)(=O)C[C@H]21)NCc1ccco1 1565510071 YJIPVXQUZYIHEQ-CABCVRRESA-N 391.453 -0.326 0 50 GBAA Cc1nc(CNC(=O)N2CCN[C@@H]3CS(=O)(=O)C[C@@H]32)nc2c1CCCC2 1565514704 NOSGWIWJEWOINM-CABCVRRESA-N 379.486 -0.056 0 50 GBAA O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1Br 12501334 LHLHVDBXXZVYJT-XVMARJQXSA-N 387.079 -0.943 0 50 GBAA CCOc1ccc(N2C(=O)[C@@H]3[C@H](C(=O)OC)[C@@H]4C(=O)NCCN4[C@H]3C2=O)cc1 247814875 FRPDLBDJRCTWPR-LXTVHRRPSA-N 387.392 -0.454 0 50 GBAA CN1CCOC[C@H]1C(=O)N(C1CC1)[C@@H]1CCN(C(=O)[C@H]2COCCN2C)C1 328970437 BCWOLUCCIOWWEZ-ZACQAIPSSA-N 380.489 -0.761 0 50 GBAA NC(=O)CN1C[C@@H]2CN(C(=O)CCn3cnnn3)C[C@@]2(CCc2ccccc2)C1 1772711943 YXTDFOFVKBGRQE-YLJYHZDGSA-N 397.483 -0.058 0 50 GBAA CN1CC[C@@H](C(=O)NC[C@]2(C)CN(C(=O)c3cc(C(N)=O)ccn3)CCO2)C1 1875280634 FOKLQOOILTTWMT-AUUYWEPGSA-N 389.456 -0.521 0 50 GBAA NC(=O)[C@H]1CCS(=O)(=O)C12CN(C(=O)c1ccc(=NCC3CC3)[nH]c1)C2 1875395917 PJFYCQSBBHADRA-CYBMUJFWSA-N 378.454 -0.560 0 50 GBAA Cc1cc(CN(C)C(=O)[C@@H]2C[C@H](O)[C@@H](NC(=O)Cn3cccnc3=O)C2)on1 1875243123 QXFXWYCLUCGBBU-QEJZJMRPSA-N 389.412 -0.546 0 50 GBAA CCOc1ncccc1S(=O)(=O)NC(=O)c1nn(C)c2c(=O)[nH]cnc12 1875313644 VMBYIFCUJHVDEH-UHFFFAOYSA-N 378.370 -0.431 0 50 GBAA CCNC(=O)[C@@H]1C[C@H](NC(=O)c2cnc(C)[nH]c2=O)CN1C1CCOCC1 95519979 UWTUOJHTFSHMQR-WFASDCNBSA-N 377.445 -0.434 0 50 GBAA Cc1nn(C)c(C)c1CN(C1CC1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O 952989349 CTKJJIRKMZEJBJ-UHFFFAOYSA-N 381.458 -0.212 0 50 GBAA Cc1ccnc(NC(=O)CCC(=O)N2C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C2)c1 1529158765 LBXNOJJNDPHCBM-UONOGXRCSA-N 398.485 -0.181 0 50 GBAA COCc1nnc(N2C[C@H](C(=O)N3C[C@H]4[C@@H](C3)[C@@H]4C(=O)OC)CC2=O)s1 1857717536 XTMNZLAECKNTGR-DNJQJEMRSA-N 380.426 -0.085 0 50 GBAA CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@@H]1n1ncc(=O)[nH]c1=S 103167862 WWNGRXMBPRJWRM-IXOXFDKPSA-N 387.370 -0.375 0 50 GBAA O=C(NC[C@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1)c1c[nH]c(=O)[nH]1 299797270 QIMSRDYQCKQBLZ-HNNXBMFYSA-N 391.472 -0.218 0 50 GBAA CS(=O)(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)CCc2ccncc2)CCO1 435700103 DNBRPRPHXQQNLI-AWEZNQCLSA-N 385.442 -0.412 0 50 GBAA CN(C)C1=NC2(CCN(C(=O)[C@@H]3CCCN3C3CCNCC3)CC2)C(=O)N1 828108626 XOODVKCUNRORDH-HNNXBMFYSA-N 376.505 -0.389 0 50 GBAA O=C1CN(c2ccc(C(=O)N[C@@H]3C[C@H]4CO[C@@H](CCO)CN4C3)cc2)C(=O)N1 1857726522 VQRLIWKZEDNMSR-KBMXLJTQSA-N 388.424 -0.303 0 50 GBAA O=C(CN1C(=O)NC2(CCOCC2)C1=O)NC[C@@H](O)COc1ccc(F)cc1 1875347020 HXWVLNQBSDJMMC-CYBMUJFWSA-N 395.387 -0.217 0 50 GBAA COc1ccc(OC[C@H](O)Cn2c(NN)nc3c2c(=O)n(C)c(=O)n3C)cc1 629433 XTKRKEXSDXJMGW-SNVBAGLBSA-N 390.400 -0.832 0 50 GBAA CC(=O)NC[C@H]1CCC2(CCN(C(=O)c3cc(=O)n(C)c(=O)n3C)CC2)O1 95506673 NPRKBUHZLJZEKH-CYBMUJFWSA-N 378.429 -0.626 0 50 GBAA O=C(Nc1ccc(-n2cnnn2)cc1)C1CCN(C(=O)CCn2cnnn2)CC1 95524950 VRVAICJWOUTRJE-UHFFFAOYSA-N 396.415 -0.084 0 50 GBAA CS(=O)(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)c2cc(Cl)c[nH]2)CCO1 435711892 UYMSHEFFCPMWRI-JTQLQIEISA-N 379.822 -0.145 0 50 GBAA CN(C)c1cccc(C(=O)N2CCN(CC(=O)O)[C@@H]3CS(=O)(=O)C[C@@H]32)c1 77488774 ZOIVHQRGZKQDFF-CABCVRRESA-N 381.454 -0.239 0 50 GBAA O=C(NCCc1noc(CO)n1)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCNC2 1857695322 DNJVYJNHEAOAGH-SPYBWZPUSA-N 393.488 -0.299 0 50 GBAA Cn1c(=O)[nH]c(=O)c2c1nc(N(CCO)CCO)n2CCOc1ccccc1 4136764 OUMUXBTWZQODMN-UHFFFAOYSA-N 389.412 -0.707 0 50 GBAA NCCn1cc(C(=O)NC2CCN(S(=O)(=O)c3ccccc3)CC2)nn1 77355467 FBVNDNHQBSPFFT-UHFFFAOYSA-N 378.458 -0.180 0 50 GBAA CCn1ncc(C(=O)N2CCN(C(=O)N(C)C)[C@H]3CS(=O)(=O)C[C@H]32)c1C 213356767 KAIXDMOEBRUUPM-KGLIPLIRSA-N 383.474 -0.184 0 50 GBAA Cc1nc(S(=O)(=O)NCC(=O)N2CCO[C@@](C)(c3cnn(C)c3)C2)cn1C 329971718 VSOVUPKZVRAPPC-MRXNPFEDSA-N 396.473 -0.485 0 50 GBAA CS(=O)(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)[C@H]2CC2(Cl)Cl)CCO1 780127257 ZEZGNYOBFNSKLY-DTWKUNHWSA-N 389.257 -0.246 0 50 GBAA COCc1nc(CN2CCN(C(=O)C3CCC3)[C@H]3CS(=O)(=O)C[C@H]32)no1 1565508726 XBUXVXJJICAUIN-OLZOCXBDSA-N 384.458 -0.174 0 50 GBAA COc1cc(N2C[C@H](O)[C@]3(C2)[C@H](c2ccccc2)[C@H]3CNC(=O)CO)[nH]c(=N)n1 2356154688 GKFSNEMTLMEBRL-VLBMKZOESA-N 399.451 -0.413 0 50 GBAA Cc1nc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2NC(=O)Cc2[nH]cnc2C)cs1 1772808742 ZVXDIHPUEQXRIG-CHWSQXEVSA-N 397.482 -0.263 0 50 GBAA N=c1cc(C(=O)N[C@@H]2C[C@H](C(=O)N3CCC4(CCCO4)CC3)C[C@H]2O)[nH][nH]1 2100556148 FFFUIVDBKOWBNN-OUCADQQQSA-N 377.445 -0.137 0 50 GBAA CN(C)C(=O)c1nn(C)cc1NC(=O)N1CC(N2CCS(=O)(=O)CC2)C1 2325829428 JQSVYOWQOMRDFX-UHFFFAOYSA-N 384.462 -0.932 0 50 GBAA C[C@@H](NC(=O)COc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O)C(=O)O 2325897495 YBIRMIUPZMDLND-BXKDBHETSA-N 389.364 -0.584 0 50 GBAA CNC(=O)[C@@H]1C[C@@H](n2cc(CNS(=O)(=O)c3ccc(F)cc3C)nn2)CN1 67974404 WOEGYMBVNRMMOQ-KGLIPLIRSA-N 396.448 -0.147 0 50 GBAA Cc1ccnn1CCC(=O)N1CC[C@@]2(O)CCN(S(=O)(=O)N(C)C)C[C@H]2C1 95387074 RQYKZVMSVFWXTB-NVXWUHKLSA-N 399.517 -0.327 0 50 GBAA Cc1ncsc1C(=O)N1CCO[C@@H](CN(CC(=O)O)S(C)(=O)=O)C1 435703679 BWRWJZJPULJRTR-SNVBAGLBSA-N 377.444 -0.361 0 50 GBAA COc1ccc(C(=O)Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c(=O)n2)cc1 17703977 UAHIASPEJUIQKN-OEYIWLLWSA-N 377.353 -0.884 0 50 GBAA O=C(Cn1cnc2ccccc21)N1CCN(CCO)[C@@H]2CS(=O)(=O)C[C@@H]21 95367017 IBAZBPZVDNBTFD-CVEARBPZSA-N 378.454 -0.662 0 50 GBAA O=C(Cn1nccn1)NC[C@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1 299776492 CECOVBXUBKIDPD-KRWDZBQOSA-N 390.488 -0.256 0 50 GBAA CC(C)(C)c1cc(CN2C[C@H]3CN(C(=O)Cn4cnnn4)C[C@@]3(CO)C2)[nH]n1 1772809317 SORPKDLKHZBLDU-SCLBCKFNSA-N 388.476 -0.353 0 50 GBAA C[C@H](NC(=O)c1cn(C)c(=O)n1C)C1CCN(C(=O)[C@H]2CCCC(=O)N2)CC1 1875333188 HHQYVVBLVOFCQZ-GXTWGEPZSA-N 391.472 -0.251 0 50 GBAA CN(C)c1cccc(C(=O)N[C@H]2C[C@H](C(=O)NCCOCCO)C[C@@H]2O)c1 1940197351 JTYNGYGNRUREOB-XIRDDKMYSA-N 379.457 -0.253 0 50 GBAA O=C(c1nc[nH]n1)N1CCC(N2CCC[C@H](C(=O)N3CCOCC3)C2)CC1 71760382 OOBVFNAGYMQJJA-AWEZNQCLSA-N 376.461 -0.020 0 50 GBAA CN(Cc1nccn1C)c1nccc(N2CCN[C@H]3CS(=O)(=O)C[C@H]32)n1 77486964 XJOVNMZNPQSUON-QWHCGFSZSA-N 377.474 -0.578 0 50 GBAA Cc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3cn(C)cn3)CC2=O)cc1 375978971 FRORHNKHMZOXGN-UHFFFAOYSA-N 391.453 -0.118 0 50 GBAA O=C(CN1CCN(c2ncccn2)CC1)N1CC[C@@]23OCCCN2C(=O)C[C@@H]13 1857740675 UGRXRPANFQVLAS-BEFAXECRSA-N 386.456 -0.452 0 50 GBAA C[C@@H](NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)N1CCOCCN1 1875318202 JZCIIVKFOPGSMS-GFCCVEGCSA-N 384.458 -0.581 0 50 GBAA CC(C)CCCC(=O)N1CCN(C(=O)Cn2ccc(O)nc2=O)C[C@H](O)C1 2325878010 BPUUFHGMCQSPGX-CQSZACIVSA-N 380.445 -0.193 0 50 GBAA COc1cn(C)c(C(=O)N=c2cc(C)[nH]n2[C@H]2CCS(=O)(=O)C2)cc1=O 334159183 WEJZSTYPQKSNDO-NSHDSACASA-N 380.426 -0.067 0 50 GBAA C[C@@H](CN1CCc2ccccc2C1)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O 670435286 QNTUEKXLUDRKJE-ZDUSSCGKSA-N 392.481 -0.191 0 50 GBAA COCc1nnc(N2C[C@H](C(=O)N3CCN(c4nc[nH]n4)CC3)CC2=O)s1 1857723631 OJRSAHMVVUQGTG-SNVBAGLBSA-N 392.445 -0.496 0 50 GBAA COC(=O)C1(NC(=O)[C@H]2CC(=O)Nc3ncccc32)CCS(=O)(=O)CC1 1875347192 KGHOQCQFIJLNFR-NSHDSACASA-N 381.410 -0.256 0 50 GBAA CN1CCCN(C(=O)[C@@H]2C[C@@H](O)[C@H](NC(=O)c3n[nH]c4c3CCC4)C2)CC1 2356140473 KIYMRUZLTGAKCZ-APHBMKBZSA-N 375.473 -0.068 0 50 GBAA O=S1(=O)CC[C@@H](S(=O)(=O)N2CCc3nc(-c4cccnc4)nn3CC2)C1 2356167028 RORWVDQWYGLCPM-CYBMUJFWSA-N 397.482 -0.285 0 50 GBAA CCNC(=O)[C@@H]1C[C@@H](n2cc(CNS(=O)(=O)N3CCCCC3)nn2)CN1 67725936 DMVFEIIUSMFVEV-KGLIPLIRSA-N 385.494 -0.863 0 50 GBAA CN(C)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1cc(=O)n3ncnc3[nH]1)C2 102706261 PTYNIJNICKAGQB-DGCLKSJQSA-N 381.462 -0.880 0 50 GBAA O=C([C@@H]1CN2CCCN1CC2)N1CCc2nnc(N3CCCOCC3)cc2C1 952891060 UTLANRKGFYWYMD-SFHVURJKSA-N 386.500 -0.022 0 50 GBAA CC(=O)N1CCOc2ccc(S(=O)(=O)N[C@@H]3CO[C@@H]4[C@H](O)CO[C@H]34)cc21 1857669984 IEMQGXQWGDCQAX-UIBBOPPKSA-N 384.410 -0.763 0 50 GBAA CO[C@@H]1CC[C@H](C(=O)NCc2n[nH]c(=N)s2)C[C@H]1NC(=O)c1cn(C)cn1 1875248878 VDCJAZMZAQWTES-HOSYDEDBSA-N 393.473 -0.086 0 50 GBAA CC(C)(C)N1C[C@]23C=C[C@H](O2)[C@@H](C(=O)N2CCN(CC(N)=O)CC2)[C@H]3C1=O 77407954 MEAFXYYDRJIFJK-WGDDSDEBSA-N 376.457 -0.804 0 50 GBAA CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCCOc1ccc(Cl)cc1C 241738592 QYUYQCDGWQAVBZ-BPKGMFCQSA-N 389.832 -0.012 0 50 GBAA biogenic Cc1noc(CN2CCN(C(=O)c3ccccn3)[C@H]3CS(=O)(=O)C[C@H]32)n1 1565528078 GJLFNVMHIJRTOU-KGLIPLIRSA-N 377.426 -0.103 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)c1ccc(-n2cnnc2)cc1 1704340674 LGRNERQMWKJADU-DZGCQCFKSA-N 379.442 -0.097 0 50 GBAA O=C(C[C@@H]1C(=O)NCCN1C1Cc2ccccc2C1)NCCN1CCOC1=O 12090892 VHRZYXLFYMMMMN-QGZVFWFLSA-N 386.452 -0.087 0 50 GBAA O=C1CNC[C@H](C(=O)N2CCC3(CC2)c2nc[nH]c2CCN3C(=O)C2CC2)N1 95528659 NXFVRDXJXNNGCO-CQSZACIVSA-N 386.456 -0.890 0 50 GBAA CS(=O)(=O)N1CCC[C@@H](CNC(=O)N2CCN(c3cnccn3)CC2)C1 584900845 LRZJNHDXCHTOAR-AWEZNQCLSA-N 382.490 -0.020 0 50 GBAA CCN1CCNC(=O)[C@@H]1CC(=O)NCC1CCN(C(=O)C2CCOCC2)CC1 823117579 QFZMMVDPRQVGMN-KRWDZBQOSA-N 394.516 -0.022 0 50 GBAA O=C1CN(C(=O)[C@@H]2C[C@H](O)[C@@H](NC(=O)Cn3cc4ccccc4n3)C2)CCN1 1940195907 VMKARJPQZBRQOM-BPUTZDHNSA-N 385.424 -0.750 0 50 GBAA CN1CCN(C(=O)CCn2cnnn2)C[C@@]12CCC(=O)N(CC1CC1)CC2 95361864 GUIJMUFODVLXSC-SFHVURJKSA-N 375.477 -0.002 0 50 GBAA COc1ccc(C(=O)N2CCN(S(C)(=O)=O)[C@H]3CS(=O)(=O)C[C@H]32)cc1 247551839 WDCFHCYGHKBHFO-KGLIPLIRSA-N 388.467 -0.422 0 50 GBAA CCN1CCN(S(=O)(=O)N2CCC(OC)CC2)[C@H]2CS(=O)(=O)C[C@H]21 77287479 LYHALZPJOHRCQB-KGLIPLIRSA-N 381.520 -0.855 0 50 GBAA COCC(=O)N[C@]1(C)CCOC2(CCN(Cc3cnc(N)nc3)CC2)[C@H]1O 1772706975 OTSJQALJDXKYQM-DOTOQJQBSA-N 379.461 -0.304 0 50 GBAA COCCN1CC[C@@H](NC(=O)C23CC(CNC(C)=O)(C2)OC32CCNCC2)C1 1875393370 LUWPPFMKXOODFD-IPJUCJBFSA-N 394.516 -0.369 0 50 GBAA COCCn1nnnc1[C@H]1CN(C(=O)CCn2c(C)cccc2=O)CCO1 97217371 GVQGPFFOGLVSHW-CQSZACIVSA-N 376.417 -0.220 0 50 GBAA Cn1cc(S(=O)(=O)NC(=O)c2cc(C(N)=O)cn2C)c(C(F)(F)F)n1 816294190 MXQPBMVACABAEO-UHFFFAOYSA-N 379.320 -0.005 0 50 GBAA Cc1noc(C)c1CN1C[C@H]2CN(C(=O)CN3CC(=O)NC3=O)C[C@]2(CO)C1 1772815860 AFQQIMXFSGWGBL-UGSOOPFHSA-N 391.428 -0.904 0 50 GBAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3cn(C)nc3C)[C@@H]2SC1 17080542 KOIJQMYNQDDVJK-NHYWBVRUSA-N 394.409 -0.356 0 50 GBAA O=C(O)CC[C@@H]1CN(C(=O)Cc2c[nH]c(=O)[nH]c2=O)CC[C@@H]1N1CCOCC1 91943331 GSUSBSUJIVVMLC-OCCSQVGLSA-N 394.428 -0.980 0 50 GBAA COc1ccc(OC[C@@H](O)CN2CCC(O)CC2)c(CN2CCNC(=O)C2)c1 95507188 HQNKNRPCPMQDKU-KRWDZBQOSA-N 393.484 -0.177 0 50 GBAA CCN1CCNC(=O)[C@H]1CC(=O)NCC1CCN(C(=O)C2CCOCC2)CC1 823117580 QFZMMVDPRQVGMN-QGZVFWFLSA-N 394.516 -0.022 0 50 GBAA CN(C)C[C@@H]1OCCN(C(=O)CCn2ccc(O)nc2=O)[C@H]1c1cnn(C)c1 1857726427 QHKHBPWPNZGETO-YOEHRIQHSA-N 390.444 -0.397 0 50 GBAA COc1ccc(C(=O)N2CC[C@@H](NS(=O)(=O)N(C)C)[C@H](O)C2)cc1F 299779311 FAOLYQMTYFZMCH-CHWSQXEVSA-N 375.422 -0.194 0 50 GBAA CN=c1cc(-c2ccc(C(=O)N[C@@H]3CS(=O)(=O)C[C@H]3O)cc2)nc(N)[nH]1 534576178 DBEOPSMWZUISSN-CHWSQXEVSA-N 377.426 -0.923 0 50 GBAA O=C1CCc2cn(nn2)CCOc2cccnc2C(=O)N2CC[C@@H](N1)[C@H](O)C2 1704319932 YZIDRSXJEJFHCJ-ZIAGYGMSSA-N 386.412 -0.610 0 50 GBAA O=C(CNC(=O)c1ccccc1)N[C@@H]1C[C@H](C(=O)N2CCOCC2)C[C@H]1O 1875249631 LAFJHHYAFYRFMK-ARFHVFGLSA-N 375.425 -0.469 0 50 GBAA Cc1cc(C(=O)N[C@@H]2C[C@H](C(=O)N3CC4(CNC(=O)N4C)C3)C[C@H]2O)no1 2100477060 AVNHMEFSIHVERS-DMDPSCGWSA-N 377.401 -0.912 0 50 GBAA O=C(Cn1nnnc1CN1CCOCC1)N[C@@H]1CCN(Cc2ccccc2)C1 20205185 VIJIRAATIZJZPH-QGZVFWFLSA-N 385.472 -0.104 0 50 GBAA CNC(=O)C[C@@H]1C(=O)NCCN1C(=O)Nc1ccc(CN2CCOCC2)cc1 95531670 AATBQFIGUQBDRB-MRXNPFEDSA-N 389.456 -0.013 0 50 GBAA C[C@H](O)[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12 253383232 KUMWGWASVPOGJW-YSSUEBSJSA-N 385.420 -0.033 0 50 GBAA COC1(C(=O)N[C@H](C)Cn2cncn2)CCN(C(=O)[C@H]2CCC(=O)NC2)CC1 1857728949 GUTVFPQSCOZPRQ-KGLIPLIRSA-N 392.460 -0.683 0 50 GBAA C[C@@H]1CN(S(=O)(=O)C[C@@H]2CCOC2)CCN1S(=O)(=O)C[C@@H]1CCOC1 329185371 QDQYLTUWMFRQTG-RBSFLKMASA-N 396.531 -0.275 0 50 GBAA CC(=O)N1CCOc2ccc(S(=O)(=O)N3C[C@@H]4CNC[C@]4(CO)C3)cc21 1772700504 FTGXIPRBWMOYGE-SUMWQHHRSA-N 381.454 -0.366 0 50 GBAA CCc1nc(CN2C[C@@H]3CN(C(=O)CN4CCOC4=O)C[C@]3(CO)C2)n[nH]1 1772712706 ZHAUFVMHBJHHFB-PXAZEXFGSA-N 378.433 -0.928 0 50 GBAA CN1CCC(N[C@@H]2C[C@@H](C(=O)NC3CCS(=O)(=O)CC3)CC[C@H]2O)CC1 1857707055 XUHXSFLEJROHGC-IAOVAPTHSA-N 387.546 -0.107 0 50 GBAA O=C(O)CN1C[C@@H]2COC[C@H](C1)N(S(=O)(=O)c1ccc3c(c1)NCCO3)C2 2100537313 MQBDOSNBBNVDOK-STQMWFEESA-N 397.453 -0.103 0 50 GBAA Cn1c(=O)n(C)c2cc(CNC(=O)Cn3nnnc3CN3CCCC3)ccc21 15079465 QKILTPVOYFZZPF-UHFFFAOYSA-N 384.444 -0.224 0 50 GBAA O=C(c1ccc[nH]c1=O)N1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21 77386965 VSNCMYOFJJHFHH-QWHCGFSZSA-N 375.410 -0.707 0 50 GBAA CN(CC(=O)N[C@H]1CCS(=O)(=O)C1)[C@@H]1CCCN(c2cnn(C)c2)C1=O 332770491 NYFRBBCHTAKHHC-GXTWGEPZSA-N 383.474 -0.849 0 50 GBAA COc1ccc(CCNC(=O)CN2C[C@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)cc1 1615964358 CDRXYDJISNHLKX-WBVHZDCISA-N 399.513 -0.462 0 50 GBAA Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 13783922 WHSIXKUPQCKWBY-ICQCTTRCSA-N 392.153 -0.770 0 50 GBAA in-vitro Cn1c(O)nc(=O)c2cc(S(=O)(=O)NC[C@@H]3CCc4nccn4C3)cnc21 275222551 CFMUNEYPZHPNFC-JTQLQIEISA-N 390.425 -0.229 0 50 GBAA CN1CCn2nc(-c3nc(CC(N)=O)nn3-c3ccc4c(c3)OCO4)cc2C1=O 1857679692 QNFUAOFFAPLLQF-UHFFFAOYSA-N 395.379 -0.027 0 50 GBAA COC1(C(=O)N2CCN(c3nc[nH]n3)CC2)CCN(C[C@@H]2CCC(=O)O2)CC1 1857701528 MPJSFMHVUKAETQ-AWEZNQCLSA-N 392.460 -0.360 0 50 GBAA O=C(NC[C@H]1[C@H](c2ccccc2)[C@@]12CNC[C@@H]2O)c1n[nH]c(-n2cnnc2)n1 2100541258 XZUHVKZPWXUWLF-NUXNZHGMSA-N 380.412 -0.521 0 50 GBAA O=C(CN1CCCC1)N1CCN(Cc2ccncc2)[C@@H]2CS(=O)(=O)C[C@@H]21 72453511 TXKQQMDSHXCPTJ-SJORKVTESA-N 378.498 -0.013 0 50 GBAA C[C@H]1CN(C(=O)CN2CCCN(C(=O)[C@H]3CCC(=O)NC3)CC2)C[C@@H](C)O1 1529144117 MAIXNUOSTXTWFY-XHSDSOJGSA-N 380.489 -0.317 0 50 GBAA COC[C@H]1[C@H](NC(=O)c2c(OC)cc(=O)n3c2CCNCC3)[C@H]2CCO[C@H]21 1565526855 UWWCCIIKCIQVSM-FVEFGIFQSA-N 377.441 -0.218 0 50 GBAA Cc1cc(N[C@@H]2COC[C@H]2CS(=O)(=O)N(C)C)nc(N2CCOCC2)n1 1704336294 LGAMRGHMDPQZJU-UONOGXRCSA-N 385.490 -0.060 0 50 GBAA COC(=O)NCc1cn(-c2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)nn1 1875356826 UDYGKUAHVWYTCJ-AWEZNQCLSA-N 398.379 -0.116 0 50 GBAA C[C@H](O)CN1CCN(CC(=O)NCc2ccc(OCC(N)=O)cc2)C[C@H]1C 241587798 OXGXAUCJNUQUBO-CABCVRRESA-N 378.473 -0.446 0 50 GBAA C[C@H](C(=O)NC1CC1)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1 265979082 AWNAJKPUNPAEHI-LLVKDONJSA-N 393.469 -0.170 0 50 GBAA O=C(Cn1cnnn1)NC[C@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1 299760616 INYNXKUYCYHOLX-INIZCTEOSA-N 391.476 -0.861 0 50 GBAA NC(=O)CN1CCC[C@H](C(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)C1 826838745 OOPIVYBBVXNSJE-HNNXBMFYSA-N 379.505 -0.484 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)c1cccc(-n2cnnc2)c1 1704359623 WALQLCXFGHORKG-DZGCQCFKSA-N 379.442 -0.097 0 50 GBAA CNC(=O)Cc1nc([C@H]2CCc3ncnn3C2)n(-c2ccc3nnc(C)n3n2)n1 1857695838 ANIJJJAQOSTMCO-NSHDSACASA-N 393.415 -0.377 0 50 GBAA Cc1ccc(NC(=O)C(=O)NCCN2CCN(S(C)(=O)=O)CC2)cc1C 19972712 NLIHAWRUMABGHU-UHFFFAOYSA-N 382.486 -0.065 0 50 GBAA O=C(NCc1nnc2n1CCCC2)[C@H]1CNC[C@H](C(=O)N2CCOCC2)C1 96140532 XWHJIEFMWXGBTB-ZIAGYGMSSA-N 376.461 -0.685 0 50 GBAA COC(=O)[C@@]1(CO)N[C@@H](c2ccc(C(F)(F)F)nc2)[C@H]2C(=O)N(C)C(=O)[C@H]21 247809184 BMVWTHCCPCPMGK-VEABSNGSSA-N 387.314 -0.120 0 50 GBAA Cn1c(=O)c2c(ncn2CCOC(=O)c2nnc(O)c3ccccc23)n(C)c1=O 747988632 VIMDJKASBCCARR-UHFFFAOYSA-N 396.363 -0.061 0 50 GBAA Cn1c(=O)cc(N2CCC[C@H](N)C2)n(CCCn2cnc3c(N)ncnc32)c1=O 2325853920 HSRVDQTUMJUYEQ-LBPRGKRZSA-N 399.459 -0.713 0 50 GBAA CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 22059851 LPTITAGPBXDDGR-DGADGQDISA-N 390.341 -0.367 0 50 GBAA biogenic COC(=O)C[C@@]1(C(=O)OC)N[C@H](c2ccc(O)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 65406956 RDQXKJKITLRNRE-UHQDVWGKSA-N 376.365 -0.258 0 50 GBAA CC(C)c1cc(C(=O)NC[C@@H]2CN(S(C)(=O)=O)CCO2)nc2ncnn12 215720850 DBOGWBOJZDCBFI-LLVKDONJSA-N 382.446 -0.362 0 50 GBAA O=C(NC[C@@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1)c1ncn[nH]1 299766304 IHJGEIIIWHFQNP-OAHLLOKOSA-N 376.461 -0.116 0 50 GBAA CN(C)S(=O)(=O)C[C@H]1CN(CC(=O)Nc2ccc(Cl)cn2)C[C@@H]1O 1615964372 IONZTFIBKBKVDI-PWSUYJOCSA-N 376.866 -0.142 0 50 GBAA CCc1ocnc1C(=O)N[C@H]1C[C@H](C(=O)N2CC3(CNC(=O)N3)C2)C[C@@H]1O 1940196613 VRGLXFNPNXGYRT-DCAQKATOSA-N 377.401 -1.000 0 50 GBAA CS(=O)(=O)N1C[C@H]2CN(Cc3ccccc3OCCO)C[C@@]2(C(=O)O)C1 96161960 LQUNRGBWJNJGGG-RHSMWYFYSA-N 384.454 -0.164 0 50 GBAA O=C(O)COCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 104843251 REJSWUMAQDFRDT-HUBLWGQQSA-N 389.474 -0.054 0 50 GBAA Cc1nn(C)c(C)c1CN1CCN(S(C)(=O)=O)[C@H]2CS(=O)(=O)C[C@H]21 247506292 HAIOURBGVSFYNU-KGLIPLIRSA-N 376.504 -0.720 0 50 GBAA CS(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)CCc1c[nH]c2ccccc12 1772806123 UMRQKJTWPUIFIB-HUUCEWRRSA-N 399.494 -0.069 0 50 GBAA C[C@H]1CN2C[C@H](NS(=O)(=O)c3ccc(S(N)(=O)=O)cc3)C[C@H]2CO1 1857717050 VNCNGFUCOXGUCU-TUAOUCFPSA-N 375.472 -0.526 0 50 GBAA CS(=O)(=O)NC1CCN(C(=O)c2ccc(N3CC(=O)NC3=O)cc2)CC1 91998023 HACDIRDGTYJTOW-UHFFFAOYSA-N 380.426 -0.103 0 50 GBAA Cc1nc(CNC(=O)[C@@H]2C[C@H](O)[C@@H](NC(=O)CN3CCOC3=O)C2)cs1 1940196680 ZKAGRHPKBNCQHC-DRZSPHRISA-N 382.442 -0.224 0 50 GBAA O=C(O)CCN1CCN(C(=O)Cc2ccc(O)cc2)[C@H]2CS(=O)(=O)C[C@H]21 91593303 CTUGTJWYFDHOGC-CABCVRRESA-N 382.438 -0.281 0 50 GBAA NC(=O)CN1CCC[C@@H](C(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)C1 826838750 OOPIVYBBVXNSJE-OAHLLOKOSA-N 379.505 -0.484 0 50 GBAA Cn1cccc1-c1nnc2ccc(C(=O)N[C@H]3C[C@H]4C(=O)NCC(=O)N4C3)cn12 2356164810 HWCPJVOFTMZQTJ-JSGCOSHPSA-N 393.407 -0.436 0 50 GBAA CN1CCN(C(=O)[C@@H]2CCCN(C3CCN(C(=O)CCC(N)=O)CC3)C2)CC1 71771480 CYKAFCNARCQIAL-MRXNPFEDSA-N 393.532 -0.271 0 50 GBAA NC(=O)[C@@H]1C[C@@H](F)CN1c1ncnc2c1ncn2C[C@H](CO)[C@@H]1CCOC1 888097103 ARJMAHMKGCGBSR-LPWJVIDDSA-N 378.408 -0.127 0 50 GBAA CCn1cnc2c(N3CCOC[C@H]3CNC(=O)[C@H](C)NC(C)=O)ncnc21 1775998526 YDWFLBCBWJMHJN-WCQYABFASA-N 375.433 -0.308 0 50 GBAA CNC(=O)Cc1nc([C@@H]2CCc3ncnn3C2)n(-c2ccc3nnc(C)n3n2)n1 1857695837 ANIJJJAQOSTMCO-LLVKDONJSA-N 393.415 -0.377 0 50 GBAA Cn1cnc2c(c1=O)CCN(S(=O)(=O)c1ccc3c(c1)n(C)c(=O)n3C)C2 328621632 HXQDIXPFYJWGBS-UHFFFAOYSA-N 389.437 -0.282 0 50 GBAA CCc1nnc(N2C[C@@H](C(=O)N3CCC(O)(C(=O)OC)CC3)CC2=O)s1 1857717079 JJRORIPEUYPUNU-JTQLQIEISA-N 382.442 -0.020 0 50 GBAA CC(=O)NCC(=O)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1857734655 YZAIISYAGCMGCO-UHFFFAOYSA-N 389.456 -0.039 0 50 GBAA COc1ccc(NC(=O)C(=O)NCCN2CCN(S(C)(=O)=O)CC2)cc1 19809749 KHHAKJQREGMTHT-UHFFFAOYSA-N 384.458 -0.673 0 50 GBAA COC(=O)[C@]1(CO)N[C@H](c2ccc3c(c2)OC(F)(F)O3)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 65426003 KLMTZHRRPWGALC-DSZLRUIBSA-N 398.318 -0.213 0 50 GBAA CCNc1ccnc(-c2cccc(C(=O)N[C@@H]3CS(=O)(=O)C[C@H]3O)c2)n1 426389952 UMSCKPNRHLSONF-ZIAGYGMSSA-N 376.438 0.463 0 50 GBAA CN(C)CC(=O)N1CCN(C(=O)Cc2ccncc2)[C@@H]2CS(=O)(=O)C[C@@H]21 212089224 VFRFVKGNBBVTIU-CABCVRRESA-N 380.470 -0.978 0 50 GBAA COCc1nc(CN2C[C@@H]3OC(=O)N(CCCN4CCOCC4)[C@@H]3C2)no1 247818406 CEDMHKOROJYOIF-KGLIPLIRSA-N 381.433 -0.057 0 50 GBAA Cc1nc(O)nc(C)c1CCC(=O)N[C@H]1COC[C@H]1CS(=O)(=O)N(C)C 1704298997 NCRUYGZNLVNLLC-JSGCOSHPSA-N 386.474 -0.246 0 50 GBAA COc1ccccc1/C=C/CN1CCNC(=O)[C@H]1CC(=O)N1CCNC(=O)C1 72164508 RRHNAFQNSAXBSL-MQDFFIGUSA-N 386.452 -0.143 0 50 GBAA CC1=NO[C@](C)(C(=O)N2CCCN(C(=O)CN3C(=O)CN(C)C3=O)CC2)C1 1772704960 JLGFCFJASLZNDN-KRWDZBQOSA-N 379.417 -0.504 0 50 GBAA Cn1ccnc1CCNC(=O)[C@H]1CC[C@@H](NC(=O)CN2CCCC2=O)[C@H](O)C1 1875249923 KAXDEMGVOBZVQL-RRFJBIMHSA-N 391.472 -0.653 0 50 GBAA Cn1cc(N2CCN(CC(=O)N3CCC[C@H]4CNCC[C@H]43)S2(=O)=O)cn1 2325787486 CBWPUUABJZHQIL-DZGCQCFKSA-N 382.490 -0.613 0 50 GBAA C[C@H]1[C@H](O)[C@@H](O)[C@H]2CN(C(=O)c3cn[nH]c3)C[C@@H]2[C@H]1C(=O)NC1CCOCC1 2356139789 YFXWAUSDOXSRAG-QFLAVAAKSA-N 392.456 -0.619 0 50 GBAA CCN1CCN(C(=O)CCCn2nnnc2CN2CCOCC2)[C@@H](C)C1=O 19837221 MQRGPSFCCWLOOM-AWEZNQCLSA-N 379.465 -0.635 0 50 GBAA CN(CCCc1nccn1C)C(=O)[C@H]1CNC[C@H](C(=O)N2CCOCC2)C1 91417074 WQHYCLQYWHVRTH-HZPDHXFCSA-N 377.489 -0.104 0 50 GBAA O=C(NCCc1nc(-c2cccnc2)n[nH]1)c1cnc(Cn2cncn2)nc1O 91737004 DYFWWPGZOBQPKD-UHFFFAOYSA-N 392.383 -0.025 0 50 GBAA C[C@@H]1CN(C(=O)[C@H]2CC(=O)N(c3cccc(S(N)(=O)=O)c3)C2)C[C@@H](C)N1 299740149 WHHWESDWKJTJQH-UPJWGTAASA-N 380.470 -0.104 0 50 GBAA Cc1cccc(-c2noc(CNC(=O)N3CCN4C(=O)CNC(=O)[C@@H]4C3)n2)c1 584888533 RZPGYHJHBUNVHX-ZDUSSCGKSA-N 384.396 -0.103 0 50 GBAA NC(=O)c1nc(CNC(=O)[C@H]2CCc3sc(N4CCOCC4)nc3C2)no1 1772809906 GXVPMOHKBDNZNJ-VIFPVBQESA-N 392.441 -0.117 0 50 GBAA COC(=O)c1sccc1S(=O)(=O)N1CCN2C(=O)CN(C)C(=O)[C@H]2C1 65393650 PIEABNMHAPRZJP-SECBINFHSA-N 387.439 -0.792 0 50 GBAA O=C(C[C@@H]1C(=O)NCCN1Cc1ccc(F)cc1)NCCc1n[nH]c(=O)[nH]1 72146272 RFKIJZTYYREFOE-CYBMUJFWSA-N 376.392 -0.714 0 50 GBAA COC(=O)c1cc(O)cc(C(=O)N[C@@H]2COC[C@H]2CS(=O)(=O)N(C)C)c1 1704358568 NUAUFICSZJDTKX-GXTWGEPZSA-N 386.426 -0.185 0 50 GBAA CN(C)[C@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3cc(=O)n(-c4ccccc4)[nH]3)C[C@@H]12 1857735445 FESXGSRVCGWCHY-BPUTZDHNSA-N 390.465 -0.035 0 50 GBAA CCCc1nnc(N2C[C@H](C(=O)Nc3cc(=O)n(C)c(=O)n3C)CC2=O)s1 1940196595 UUOFPGVMHNCNNG-SECBINFHSA-N 392.441 -0.120 0 50 GBAA COCCNC(=O)c1ccc2c(c1)N(C)[C@@H](CC(=O)N(C)CC(N)=O)CO2 71661929 TXDCGIKGEJPGFV-ZDUSSCGKSA-N 378.429 -0.406 0 50 GBAA CS(=O)(=O)N(CC(=O)O)C[C@H]1CN(C(=O)[C@@H]2CC2(Cl)Cl)CCO1 780127256 ZEZGNYOBFNSKLY-BDAKNGLRSA-N 389.257 -0.246 0 50 GBAA CN(C)S(=O)(=O)C[C@H]1CN(C(=O)c2cc3ccccc3n(C)c2=O)C[C@@H]1O 1615964717 LGIHSRLWYGXWQZ-CJNGLKHVSA-N 393.465 -0.137 0 50 GBAA Cn1cc(S(=O)(=O)N[C@@H]2COC[C@H]2Cc2ccncc2)c(=O)n(C)c1=O 1704302457 LSUHHBWUGFSCFF-CHWSQXEVSA-N 380.426 -0.985 0 50 GBAA COCCn1ccnc1CN1C[C@H]2CN(C(=O)c3nonc3C)C[C@@]2(CO)C1 1772816472 RSSWLYDOKIAYMI-KBXCAEBGSA-N 390.444 -0.213 0 50 GBAA CSCc1noc(CN2CCN(C(=O)N(C)C)[C@H]3CS(=O)(=O)C[C@H]32)n1 1073277646 SAKJERBTHRARAC-MNOVXSKESA-N 389.503 -0.103 0 50 GBAA COCc1nnc(N2C[C@@H](C(=O)N3CCN(c4nc[nH]n4)CC3)CC2=O)s1 1857723630 OJRSAHMVVUQGTG-JTQLQIEISA-N 392.445 -0.496 0 50 GBAA CN(C)C(=O)C[C@H]1CN2C[C@@H](NC(=O)CCn3ccccc3=O)C[C@H]2CO1 1857727893 DSUJCBYVWAMDTD-JYJNAYRXSA-N 376.457 -0.325 0 50 GBAA CCn1cnnc1CCNC(=O)[C@@H]1C[C@H](O)[C@@H](NC(=O)c2cc(C)on2)C1 1940197359 KGWRBWQUYLVNJN-OBJOEFQTSA-N 376.417 -0.177 0 50 GBAA COC(=O)[C@](CCCN1C(=O)c2ccccc2C1=O)(NC(C)=O)c1nn[nH]n1 5225303 LAXFLQUNRXTZBP-QGZVFWFLSA-N 386.368 -0.220 0 50 GBAA biogenic O=C(O)CCc1cc2n(n1)CCCN(C(=O)C1CC3(C1)NC(=O)NC3=O)C2 72410625 AKJUDPXLYDXLQH-UHFFFAOYSA-N 375.385 -0.379 0 50 GBAA COCCc1noc(CN2CCN(C(=O)C(C)C)[C@H]3CS(=O)(=O)C[C@H]32)n1 248163819 MZTUBVMLMUWFRF-OLZOCXBDSA-N 386.474 -0.276 0 50 GBAA CN(C)CCN1CCN(c2cc([C@@H]3CCOC3)nc(N3CC(O)C3)n2)CC1 426503570 OLHCZFDTQNHWKS-OAHLLOKOSA-N 376.505 -0.155 0 50 GBAA Cc1noc(C)c1CN1CC[C@H](NC(=O)c2cn(C)c(=O)nc2O)[C@@H](O)C1 1565511019 SYAKDPJJZDCIOG-KBPBESRZSA-N 377.401 -0.544 0 50 GBAA Cc1cc(C(=O)N2CCN(C(=O)c3ccccn3)[C@H]3CS(=O)(=O)C[C@H]32)n[nH]1 1565513034 BFQYVDDTDFDFRJ-LSDHHAIUSA-N 389.437 -0.123 0 50 GBAA Cc1ccn2c(C(=O)N3C[C@@H]4CN(Cc5cc[nH]n5)C[C@@]4(CO)C3)nnc2n1 1857692342 ZVFGPPSFEMEOAO-UGSOOPFHSA-N 382.428 -0.278 0 50 GBAA Cn1c(=O)oc2ccc(S(=O)(=O)N3CC[C@@]45OCCN4C(=O)C[C@@H]35)cc21 1857730525 VPUIPUBDHQYGLP-CJNGLKHVSA-N 379.394 -0.147 0 50 GBAA CN(C)C[C@H]1C[C@@H](O)CN1c1cc(N2Cc3ccnn3C[C@@H](CO)C2)ncn1 2325802469 IZSRECOCJCAXEA-USXIJHARSA-N 387.488 -0.197 0 50 GBAA Cc1cccc(N(CC(=O)N(C)[C@@H]2CS(=O)(=O)C[C@H]2O)S(C)(=O)=O)c1 1506419596 SVEQIBUJEHTRBH-ZIAGYGMSSA-N 390.483 -0.623 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)c1ccccc1-c1nn[nH]n1 1704302267 GPZUXTOMFSQICJ-GXFFZTMASA-N 380.430 -0.497 0 50 GBAA Cn1ncc2c(N)nc(N3C[C@H]4CN(CCCn5cccn5)C[C@@]4(CO)C3)nc21 1772808911 FJIWXVCJYIGMEC-KUHUBIRLSA-N 397.487 -0.037 0 50 GBAA NCCn1cc(C(=O)N[C@H]2C3CN4CCN(C3)CC2(c2ccccc2)C4)nn1 77436345 YMBCMGVSBJDGBK-VDUSKEEQSA-N 381.484 -0.466 0 50 GBAA Cc1cc(C)n2c(C(=O)N[C@H]3[C@H]4CCO[C@H]4[C@@H]3NS(C)(=O)=O)nnc2n1 222745096 MNPQWECVJUJWNL-WRWGMCAJSA-N 380.430 -0.824 0 50 GBAA CS(=O)(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)COC2CCCCC2)CCO1 435700744 KLENPCIKSAUNFS-AWEZNQCLSA-N 392.474 -0.091 0 50 GBAA COCCN1CCC[C@]2(CCCN2C(=O)c2cc(=O)n(C)c(=O)n2C)C1=O 2356169551 UFEDPLPACQLALF-SFHVURJKSA-N 378.429 -0.672 0 50 GBAA COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)CCn1cncn1)CC2 95530825 HORFVQZEFAKVHS-UHFFFAOYSA-N 387.444 -0.060 0 50 GBAA C[C@H]1CN(C(=O)[C@H]2CC(=O)N(c3cccc(S(N)(=O)=O)c3)C2)C[C@@H](C)N1 299740150 WHHWESDWKJTJQH-XQQFMLRXSA-N 380.470 -0.104 0 50 GBAA O=S1(=O)CCCN1CCN1CCN(S(=O)(=O)Cc2ccon2)CC1 328601370 FIUHRZFRFUIUMU-UHFFFAOYSA-N 378.476 -0.843 0 50 GBAA Cn1c(C(=O)N2C[C@H](O)[C@]3(C2)[C@H](c2ccccc2)[C@H]3CO)cc(=O)n(C)c1=O 1857733880 CYIVVUFCQNWGIW-YBLQJDFOSA-N 385.420 -0.707 0 50 GBAA CN1CCN(c2ncccc2CNC(=O)[C@@H]2CCCN2S(C)(=O)=O)CC1 66343927 KYLLCNJCZNBTNF-HNNXBMFYSA-N 381.502 -0.126 0 50 GBAA COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CC[C@@](O)(C(N)=O)C1 375671178 FOLSQTHMVZXQRQ-BEFAXECRSA-N 388.424 -0.710 0 50 GBAA N=C1NC(=O)C2(CCN(C(=O)N[C@@H]3CC(=O)N(Cc4ccccc4)C3)CC2)N1 584887925 VCDUVGWNROHYNI-CQSZACIVSA-N 384.440 -0.014 0 50 GBAA C[C@@H]1OCC[C@@]1(O)Cn1cnc2c(N3CC[C@@H]4OCC(=O)N[C@H]4C3)ncnc21 888097098 AKOKEWXLTVXYRR-PAKFGRKTSA-N 388.428 -0.540 0 50 GBAA CN1CCN(Cc2ccc(N3C[C@H](O)[C@H](CS(=O)(=O)N(C)C)C3)nc2)CC1 1704280547 YFZMIJLTADJQLV-IRXDYDNUSA-N 397.545 -0.483 0 50 GBAA CN=c1ncc(C(=O)N[C@H]2C[C@H]3COc4ccccc4S(=O)(=O)N3C2)c[nH]1 1857675168 MPJKODYMNXANRD-STQMWFEESA-N 389.437 -0.106 0 50 GBAA CC(C)NC(=O)N1C[C@H]2[C@H](NC(=O)Cc3cccnc3)CS(=O)(=O)[C@H]2C1 1857687097 KPKRNFDPBKEBKH-ZNMIVQPWSA-N 380.470 -0.044 0 50 GBAA NC(=O)NCC(=O)N1CCC[C@]2(CCc3c(O)nc(N4CCOCC4)nc32)C1 1857711065 ZCFSLYIJFOVBNM-SFHVURJKSA-N 390.444 -0.507 0 50 GBAA CCOC(=O)N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)CC1 20491927 UQDDFGRWOIYNIP-CYBMUJFWSA-N 376.479 -0.195 0 50 GBAA Cc1nnsc1C(=O)N1CCN(Cc2c[nH]cn2)[C@@H]2CS(=O)(=O)C[C@@H]21 82137142 MMKSIMIXUQPZGQ-NEPJUHHUSA-N 382.471 -0.307 0 50 GBAA CNS(=O)(=O)CCNC(=O)Nc1cc2c(cc1N(C)C)n(C)c(=O)n2C 426634280 NUVHEWQAKSNZBY-UHFFFAOYSA-N 384.462 -0.386 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(CCS(=O)(=O)c2ccccc2)C[C@@H]1O 1529192440 VRMUPRAACIIQLU-ZFWWWQNUSA-N 376.500 -0.356 0 50 GBAA CNC(=O)Cc1nc(CN2CCN(c3ncccn3)CC2)n([C@H]2CCOC2)n1 1772811856 ZJBCDKIUEZLQKH-AWEZNQCLSA-N 386.460 -0.360 0 50 GBAA CC(=O)NCC(=O)N1CCC[C@]2(CCc3c(O)nc(N4CCOCC4)nc32)C1 1857695742 WATBEAILIQNIES-IBGZPJMESA-N 389.456 -0.039 0 50 GBAA CC(C)(C)n1cnc(C(=O)NCC23CC(C(N)=O)(C2)C2(CCNCC2)O3)n1 1875393556 OQIOUCHFGIMWSE-UHFFFAOYSA-N 376.461 -0.080 0 50 GBAA Cc1noc(CN(C)C(=O)[C@@H]2C[C@H](O)[C@@H](NC(=O)c3ccn4ncnc4c3)C2)n1 2100545219 KDNAQRQCXDADLD-IHRRRGAJSA-N 399.411 -0.051 0 50 GBAA COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)[C@@H]1CC(=O)N(C)C1)CC2 95519357 LMUXOLQWFVUPTG-CYBMUJFWSA-N 389.456 -0.263 0 50 GBAA CCn1ncnc1[C@@H]1N[C@](Cc2cnc[nH]2)(C(=O)OC)[C@@H]2C(=O)N(C)C(=O)[C@H]12 210355289 CCHHBYQUBVNDSL-PXDYOCJYSA-N 387.400 -0.949 0 50 GBAA Cc1nonc1OCCNC(=O)[C@H]1CC[C@H]2OCCN(C(=O)CCO)[C@@H]2C1 2100540748 OOLDEWATUPVYOY-BFHYXJOUSA-N 382.417 -0.348 0 50 GBAA NC(=O)NCC(=O)N1CCC[C@@]2(CCc3c(O)nc(N4CCOCC4)nc32)C1 1857711064 ZCFSLYIJFOVBNM-GOSISDBHSA-N 390.444 -0.507 0 50 GBAA Cn1c(=O)c2c(ncn2CC(=O)N2CCN(c3ccccc3)CC2)n(C)c1=O 851784 HRGBXQKMZDVYFK-UHFFFAOYSA-N 382.424 -0.218 0 50 GBAA biogenic COc1ccc(-c2[nH]c3[nH]c(=O)[nH]c(=O)c3c2-c2c(N)[nH]c(=O)[nH]c2=O)cc1 12370955 XIDJEQSQBYDBFR-UHFFFAOYSA-N 382.336 -0.154 0 50 GBAA O=C(N[C@H]1CCNC1)c1cccc(S(=O)(=O)NCCCn2ccnn2)c1 216441826 XLBPNIZFAFTVOY-AWEZNQCLSA-N 378.458 -0.262 0 50 GBAA Cn1cc([C@@H]2CN(S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)C[C@H]2CO)cn1 275250754 GPNMCMRVZIVDQV-AAEUAGOBSA-N 377.426 -0.014 0 50 GBAA CN1CC[C@]2(C(=O)NCCn3ccnn3)CCCN(C(=O)c3cnn[nH]3)[C@H]2C1 1857680719 NFRSSNGBYUOCAZ-WMLDXEAASA-N 387.448 -0.861 0 50 GBAA COc1ccc(C(=O)N[C@@H]2C[C@H]3CO[C@@H](CCO)CN3C2)cc1OCCN 1857731520 UCWGICABCSLDNJ-PMPSAXMXSA-N 379.457 -0.013 0 50 GBAA NC(=O)C[C@@H]1COCCN1c1ncnc2c1ncn2C1CC(CO)(CO)C1 1875268971 BFKOUCKANIPMNO-LLVKDONJSA-N 376.417 -0.787 0 50 GBAA CCCO[C@@H]1CC[C@H](C(=O)NCCO)C[C@H]1NC(=O)c1cnc(=NC)[nH]c1 2100537965 ZBQKSRYOBSEFAS-NWANDNLSSA-N 379.461 -0.258 0 50 GBAA COCc1ncc(NC(=O)N2CCN(C(=O)CN3CCOCC3)CC2)cn1 2325829822 SWPIKPDTDAOHEY-UHFFFAOYSA-N 378.433 -0.369 0 50 GBAA CCOC(=O)N1CCC(NC(=O)c2cn(CCN3CCNCC3)nn2)CC1 77389517 UEOLCAOVMGXGIZ-UHFFFAOYSA-N 379.465 -0.466 0 50 GBAA O=C(N[C@@H]1CCOC1)c1cccc(S(=O)(=O)N2CCN(CCO)CC2)c1 95531698 LXCLRMQXQOWLSK-OAHLLOKOSA-N 383.470 -0.496 0 50 GBAA CS(=O)(=O)N1CCN(C(=O)c2cc(C3CC3)on2)[C@@H]2CS(=O)(=O)C[C@@H]21 216599557 QCMAYKOZWKQLOZ-NEPJUHHUSA-N 389.455 -0.565 0 50 GBAA CN(C(=O)N1CCCN(S(=O)(=O)C2CC2)CC1)[C@H]1CCS(=O)(=O)C1 328898738 WWSFHSGXPQUUEF-LBPRGKRZSA-N 379.504 -0.275 0 50 GBAA CNC(=O)Cn1cc(-c2cccc(C(=O)NCCNS(C)(=O)=O)c2)cn1 534575947 BFLKVEPYANTFBR-UHFFFAOYSA-N 379.442 -0.425 0 50 GBAA COc1ccc(C(=O)N2CC[C@H](NS(=O)(=O)N(C)C)[C@@H](O)C2)cc1F 1565513570 FAOLYQMTYFZMCH-STQMWFEESA-N 375.422 -0.194 0 50 GBAA Cc1ocnc1C(=O)N1CCO[C@@H]2CC[C@H](C(=O)N3CCNC(=O)C3)C[C@H]21 1940197125 SZFQWXJJDSLXHT-BFHYXJOUSA-N 376.413 -0.049 0 50 GBAA CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 3813328 SIMWTRCFFSTNMG-AWEZNQCLSA-N 394.403 -0.072 0 50 GBAA in-man COC(=O)[C@@H]1CN(C(=O)NCc2ccnc(N3CCN(C)CC3)c2)CCO1 331624415 SLVRKTHJFCPWDK-HNNXBMFYSA-N 377.445 -0.083 0 50 GBAA N=c1ccnc(N2CCc3nc(C(=O)NCCCn4ccnn4)cn3CC2)[nH]1 1940193727 SNBLASRPXPQBEE-UHFFFAOYSA-N 382.432 -0.440 0 50 GBAA NC(=O)c1noc(CN2CC[C@@]3(O)CCN(C(=O)N4CCCC4)C[C@H]3C2)n1 95372805 CEXURGRMMZRSLR-SJKOYZFVSA-N 378.433 -0.357 0 50 GBAA Cc1nonc1C(=O)NCC(=O)N1CCC2(CC1)NCC(C)(C)CNC2=O 1772809843 FVPCVNKKYDEUHE-UHFFFAOYSA-N 378.433 -0.785 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(CCC(=O)NCc2cccs2)C[C@H]1O 1704277875 MHMBXXZJOCBIKC-GXTWGEPZSA-N 375.516 -0.062 0 50 GBAA CCc1nc(CN2C[C@H]3CN(C(=O)CN4CCOC4=O)C[C@]3(CO)C2)n[nH]1 1772712710 ZHAUFVMHBJHHFB-SJCJKPOMSA-N 378.433 -0.928 0 50 GBAA CCn1cnnc1CCNC(=O)[C@H]1CC[C@H](NC(=O)c2cnccn2)[C@@H](O)C1 1857702802 CVSJWWCRFRVAGI-YDHLFZDLSA-N 387.444 -0.294 0 50 GBAA Cc1cc(C)c(C(=O)N[C@@H]2C[C@H](C(=O)N3CCNC(=O)C3)C[C@H]2O)c(O)n1 2100545154 IFKFHUMQRYVXGO-YNEHKIRRSA-N 376.413 -0.768 0 50 GBAA O=C(c1ccc(F)c(C(=O)N2CCOC[C@H](O)C2)c1)N1CCOC[C@@H](O)C1 2325762907 YJZHMZQDSNHJIY-UONOGXRCSA-N 382.388 -0.508 0 50 GBAA Cc1ccc(C)c(C(=O)N[C@@H]2CCN(C(=O)C3(CO)COC3)C[C@H](O)C2)n1 2325878256 JFFFGBQUFWKGTF-HUUCEWRRSA-N 377.441 -0.211 0 50 GBAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3cnn(C)c3C)[C@H]2SC1 17080547 RCWZRULUUPXSNC-XHDPSFHLSA-N 394.409 -0.356 0 50 GBAA Cn1cnc2c1c(=O)n(CC(=O)N1[C@H](C(=O)O)C[C@H]3CCCC[C@H]31)c(=O)n2C 299753127 WXMYRLZZGNJOGF-UTUOFQBUSA-N 389.412 -0.322 0 50 GBAA COc1ccc(S(=O)(=O)N[C@H]2COC[C@H]2CS(=O)(=O)N(C)C)cc1 1704339126 OFPOEJMPPNOJFJ-FZMZJTMJSA-N 378.472 -0.120 0 50 GBAA CN1CC[C@]2(C(=O)NC(CO)CO)CCCN(C(=O)c3cscn3)[C@H]2C1 1775984309 NTWXCDUVRWJHOV-WMLDXEAASA-N 382.486 -0.461 0 50 GBAA Cn1c(=O)c2nc(CCC(=O)Nc3ccc(C(=O)O)cc3)c(=O)[nH]c2n(C)c1=O 1775997441 IGVJSLRJYXUCRR-UHFFFAOYSA-N 399.363 -0.410 0 50 GBAA CC[C@@H](OC)C(=O)N[C@@H]1CS(=O)(=O)C[C@H]1C(=O)N1CCC(N(C)C)CC1 2332237634 FIEUKJNLHKCSIV-RBSFLKMASA-N 389.518 -0.507 0 50 GBAA CCCOCC(=O)N1C[C@@H](NC(=O)c2ccc(=O)[nH]c2)C[C@H]1C(=O)NCC 96180493 UTAORIXWSXSMFW-KBPBESRZSA-N 378.429 -0.363 0 50 GBAA CC(C)CN1CCN(Cc2cc(=O)n3ncnc3[nH]2)[C@H]2CS(=O)(=O)C[C@H]21 102723308 AYAZJZKDNOMZBI-KGLIPLIRSA-N 380.474 -0.643 0 50 GBAA COc1ccc(CN2C(=O)N[C@H](CC(=O)N[C@@H]3CCS(=O)(=O)C3)C2=O)cc1 223222798 CJPQMPGPWYVDJM-TZMCWYRMSA-N 395.437 -0.191 0 50 GBAA CN(C)S(=O)(=O)c1cc(C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)co1 407998419 QFVDJYCEBKEIML-ZDUSSCGKSA-N 385.442 -0.007 0 50 GBAA COc1ccnc(C(=O)N[C@H]2C[C@H](C(=O)N3CCCNC(=O)C3)C[C@@H]2O)c1 2100482545 HFLVRLZFBHCMEF-WHOFXGATSA-N 376.413 -0.692 0 50 GBAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCNC(=O)C2)cc1OC 12588102 CQIVRYRSVLZHPA-AWEZNQCLSA-N 390.440 -0.647 0 50 GBAA CN(CCN1CCCC1)c1nccc(N2CCN[C@@H]3CS(=O)(=O)C[C@@H]32)n1 248001564 NRIFDBYJPWQXFH-CABCVRRESA-N 380.518 -0.416 0 50 GBAA COc1ccc([C@H]2NC(=O)CO[C@@H]2C(=O)N2CCN(C)C(=O)C2)cc1OC 1529158371 AYANICYIAABBLO-SJORKVTESA-N 377.397 -0.440 0 50 GBAA CCC[C@H](O)CC(=O)N1C[C@H]2C[C@H]1CN(C(=O)Cn1ccc(O)nc1=O)C2 1875359740 ONTMEYRKBVCDAP-IHRRRGAJSA-N 378.429 -0.441 0 50 GBAA N[C@@H](CO)C(=O)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1940197947 DCOAFTAPFICYNG-ZDUSSCGKSA-N 377.445 -0.855 0 50 GBAA COc1coc(CN2CCN(c3ncccn3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1=O 77504717 XKCPWKWCLQCRPF-UONOGXRCSA-N 392.437 -0.074 0 50 GBAA Cc1c(Cl)c(C(=O)N2CCN(CCO)[C@@H]3CS(=O)(=O)C[C@@H]32)nn1C 95362505 LDYJPYUYAOEAJP-MNOVXSKESA-N 376.866 -0.702 0 50 GBAA CN(C)C(=O)N1CCN(Cc2nc3ncccn3n2)[C@H]2CS(=O)(=O)C[C@H]21 95501193 OBENWXOFZBBWTI-NWDGAFQWSA-N 379.446 -0.911 0 50 GBAA CC[C@H](NC(C)=O)C(=O)N1CC[C@@H](n2cc(CN3C[C@@H](O)CCC3=O)nn2)C1 1875315418 UHWKYBMUZFLLCY-PMPSAXMXSA-N 392.460 -0.551 0 50 GBAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3cnn(C)c3C)[C@H]2SC1 17080549 RCWZRULUUPXSNC-IAQYHMDHSA-N 394.409 -0.356 0 50 GBAA O=C(NCc1ccon1)c1cccc(S(=O)(=O)NC[C@@H]2CNCCO2)c1 215867799 HAZFHSHSZQWJBE-AWEZNQCLSA-N 380.426 -0.129 0 50 GBAA O=C1CN(C(=O)C(=O)N2CCC[C@H](CN3CCOCC3)C2)[C@@H]2CCCC[C@H]2N1 410453137 SAXMFIFABVSJCW-BRWVUGGUSA-N 392.500 -0.173 0 50 GBAA Cc1nn2ncccc2c1C(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1 1775980826 CBDVTWQKEYWCDS-UHFFFAOYSA-N 394.457 -0.627 0 50 GBAA CC1(N)CN(C(=O)COc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)C1 2325896810 HPATVGKNVDHPJM-ZDUSSCGKSA-N 386.408 -0.614 0 50 GBAA Cc1nc(SCC(=O)N2CC[C@H](NC(=O)c3ccccn3)[C@@H](O)C2)n[nH]1 222147671 UXGTWAJWGZFNON-AAEUAGOBSA-N 376.442 -0.008 0 50 GBAA Cc1cc(=O)c(OCC(=O)N=c2cc(C)[nH]n2[C@@H]2CCS(=O)(=O)C2)c[nH]1 334159311 ZQXKSYZGTXXSPE-GFCCVEGCSA-N 380.426 -0.013 0 50 GBAA CN(C)C(=O)CO[C@H]1COCC[C@@H]1NC(=O)Cn1c(=O)oc2ccccc21 1565516634 KGASGEHOFDNDHB-WFASDCNBSA-N 377.397 -0.027 0 50 GBAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3cnn(C)c3)[C@@H]2SC1 13640332 GPRUKQBORSAWMP-HZMBPMFUSA-N 380.382 -0.665 0 50 GBAA CN1C[C@H]2CC[C@@H]1CN(S(=O)(=O)c1ccc3[nH]c(=O)n(C)c(=O)c3c1)C2 91586448 SEIVKCKGIGTTIE-VXGBXAGGSA-N 378.454 -0.059 0 50 GBAA Cn1c(C(=O)N2C[C@H](CO)[C@H](CN3CCCCCC3)C2)cc(=O)n(C)c1=O 91645973 AHDGWEVERNKADS-HUUCEWRRSA-N 378.473 -0.360 0 50 GBAA O=C(N[C@H]1CCOC1)c1cccc(S(=O)(=O)N2CCN(CCO)CC2)c1 95531699 LXCLRMQXQOWLSK-HNNXBMFYSA-N 383.470 -0.496 0 50 GBAA Cn1ncnc1CCNC(=O)c1cccc(S(=O)(=O)N2CC[C@H](N)C2)c1 216336559 DCHOOIANFUCZDU-ZDUSSCGKSA-N 378.458 -0.491 0 50 GBAA Cn1ncc(N2CCN(C(=O)[C@H](c3ccccc3)n3cnnn3)CC2)cc1=O 219370399 PRLRZOKPPRNISV-KRWDZBQOSA-N 380.412 -0.295 0 50 GBAA CS(=O)(=O)N1CCn2nc(CNC(=O)c3ccc4nn[nH]c4c3)cc2C1 534581815 MHYJGHGPEGFQHB-UHFFFAOYSA-N 375.414 -0.140 0 50 GBAA CN(C)S(=O)(=O)CCCN1C[C@@H]2CN(Cc3nccn3C)C[C@]2(CO)C1 1772805820 TTZSOYBKFPRZRT-WBVHZDCISA-N 385.534 -0.572 0 50 GBAA CN(Cc1cnn(C)c1)c1nccc(N2CCN[C@H]3CS(=O)(=O)C[C@H]32)n1 77390249 WQPOGBCIWGSDII-UONOGXRCSA-N 377.474 -0.578 0 50 GBAA CS(=O)(=O)N1CCc2[nH]cnc2C12CCN(C(=O)Cn1ccnc1)CC2 91289311 WEIQEQYKLISXCE-UHFFFAOYSA-N 378.458 -0.058 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2cc(-c3ccccn3)[nH]n2)C[C@H]1O 1529197957 ZZPFZXRCUXNFKV-XHDPSFHLSA-N 379.442 -0.204 0 50 GBAA CC(C)CC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1C(=O)N(C)C[C@@H]1CN(C)CCO1 2332238031 VWXSXDUILWODEU-RRFJBIMHSA-N 389.518 -0.649 0 50 GBAA O=C(NCc1ccc2[nH]c(=O)[nH]c2c1)[C@H]1CNC[C@@H](C(=O)N2CCOCC2)C1 96139208 BROLSZDVTWFHQM-KGLIPLIRSA-N 387.440 -0.443 0 50 GBAA Cc1cc(C(=O)NCC2CCN(C(=O)C[C@H]3NC(=O)NC3=O)CC2)nc(C)n1 952977348 JRMRHIAMSNKVFH-CQSZACIVSA-N 388.428 -0.340 0 50 GBAA CC(C)CN1CC2(CCN(S(=O)(=O)c3c[nH]c(=O)[nH]c3=O)CC2)CC1=O 92098705 KFDIQGQFEROTDP-UHFFFAOYSA-N 384.458 -0.278 0 50 GBAA COC(=O)[C@@]1(CO)N[C@@H](c2ccc3c(c2)OC(F)(F)O3)[C@H]2C(=O)N(C)C(=O)[C@H]21 1073294816 KLMTZHRRPWGALC-YWDSYVAPSA-N 398.318 -0.213 0 50 GBAA C[C@H](NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)N1CCOCCN1 1875318205 JZCIIVKFOPGSMS-LBPRGKRZSA-N 384.458 -0.581 0 50 GBAA CN1CCN(c2ncccc2CNC(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(C)C(=O)[C@@H]24)O3)CC1 67954561 RJACDGKPUZTGEU-OPOADAIRSA-N 397.479 -0.139 0 50 GBAA CNC(=O)CN(C)C(=O)C[C@@H]1COc2ccc(C(=O)NCCOC)cc2N1C 71576000 AVVUDPYVPDNIPS-CQSZACIVSA-N 392.456 -0.146 0 50 GBAA COc1ccc(CNC(=O)N2CC[C@H]3OCCN(C)[C@@H]3C2)cc1S(N)(=O)=O 461681452 MBCMUSQZMGWQSW-ZIAGYGMSSA-N 398.485 -0.043 0 50 GBAA Cc1[nH]c(C(=O)N[C@H]2CCC(=O)N(c3cnn(C)c3)C2)c(C)c1S(N)(=O)=O 1875358003 FMBFDPLSCLCKGJ-NSHDSACASA-N 394.457 -0.062 0 50 GBAA CC1(C)NC(=O)N(CC(=O)N2CCCN(C(=O)CCn3cnnc3)CC2)C1=O 1529173079 MENRRYGVLTUZQV-UHFFFAOYSA-N 391.432 -0.941 0 50 GBAA CCS(=O)(=O)N1CCN(C[C@]2(O)CCCN(C(=O)c3cn(C)cn3)C2)CC1 1857728925 FRQKCIATLLRANY-QGZVFWFLSA-N 399.517 -0.646 0 50 GBAA Cc1n[nH]c(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nn2cnn(C)c2=O)C1 1875361439 SEWABHFFFQLYQA-LLVKDONJSA-N 383.434 -0.907 0 50 GBAA CNC(=O)CNC(=O)C[C@H]1COc2ccc(C(=O)NCCOC)cc2N1C 71748722 VGKKSMZEXIKPPX-ZDUSSCGKSA-N 378.429 -0.488 0 50 GBAA COCCc1noc(CN2CCN(C(=O)N(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)n1 95497921 ZZGXQPTXIKKCAX-NWDGAFQWSA-N 387.462 -0.777 0 50 GBAA COC(=O)C[C@]1(C(=O)OC)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21 248051879 RDQXKJKITLRNRE-NUXNZHGMSA-N 376.365 -0.258 0 50 GBAA O=S1(=O)CC[C@H]2CN(c3ncnc4c3ncn4C[C@@H](O)[C@@H]3CCCO3)C[C@H]21 888097812 POCOLBPILMNKFH-RFQIPJPRSA-N 393.469 -0.011 0 50 GBAA CO[C@@H]1C[C@@H](C(=O)NCCn2cncn2)CC[C@H]1NC(=O)Cc1cc[nH]n1 2356170230 COJQCOXDPPFJRS-NWANDNLSSA-N 375.433 -0.340 0 50 GBAA CCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NC)cc2)CC1 52115818 CTXRROHNWRNPBT-UHFFFAOYSA-N 375.472 -0.298 0 50 GBAA Cn1cnc2cc(C(=O)N3CCN(CCO)[C@@H]4CS(=O)(=O)C[C@@H]43)ccc21 95354194 YJAHBELQBVOWQF-CVEARBPZSA-N 378.454 -0.511 0 50 GBAA CC(C)c1cc(C(=O)N2CCO[C@H](CN(CC(=O)O)S(C)(=O)=O)C2)n[nH]1 262881159 FJWRONIKNFWWJB-NSHDSACASA-N 388.446 -0.280 0 50 GBAA C[C@@H](c1nnnn1C1CC1)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1 170611914 IZZYYADHMMPSHS-ZDUSSCGKSA-N 384.510 -0.821 0 50 GBAA CN=c1nc(C(=O)N2CCCC2)c2c([nH]1)CCN(C[C@@H](O)C1CCNCC1)C2 1857680222 IKDNBLHJJRRLMT-QGZVFWFLSA-N 388.516 -0.105 0 50 GBAA COCc1nc([C@@H]2COCCN2S(=O)(=O)c2c(C)nc(O)nc2O)no1 1875346014 PWEFJLMQVPWWRG-QMMMGPOBSA-N 387.374 -0.512 0 50 GBAA O=C(CCn1ccccc1=O)N[C@@H]1C[C@@H](C(=O)N2CCOCC2)CC[C@H]1O 2356158398 ISBPSFYBSOCLLJ-ARFHVFGLSA-N 377.441 -0.257 0 50 GBAA CO[C@@H]1CC[C@H](C(=O)N2CCNC(=O)C2)C[C@H]1NC(=O)c1csc(=N)[nH]1 2356166367 VCTPUBDMYXBNQF-HOSYDEDBSA-N 381.458 -0.572 0 50 GBAA COc1ccc(F)c(CN2CCC[C@@](O)(CNCc3n[nH]c(=O)[nH]3)C2=O)c1 67785793 VPCKEAYZMSDIHW-QGZVFWFLSA-N 379.392 -0.111 0 50 GBAA CNC(=O)[C@@H]1C[C@@H](n2cc(CNS(=O)(=O)c3ccc(C)cc3)nn2)CN1 67786929 LUBJDWJRGNMAHW-HIFRSBDPSA-N 378.458 -0.286 0 50 GBAA CS(=O)(=O)N1CCN(C(=O)c2ccc(F)cc2)[C@H]2CS(=O)(=O)C[C@H]21 77541333 ZGNVQQBSOPJOGU-QWHCGFSZSA-N 376.431 -0.291 0 50 GBAA CN(C)CCN1C[C@@]2(CCCN(C(=O)CN3CC(=O)NC3=O)C2)CCC1=O 91974087 VBEBAWOTFFLNPB-SFHVURJKSA-N 379.461 -0.669 0 50 GBAA COC(=O)C[C@H]1CSCCN1CC(=O)NCCCN(C)S(C)(=O)=O 471214002 WUECPJVKYHFTLI-LBPRGKRZSA-N 381.520 -0.635 0 50 GBAA C[C@@H]1CN2C[C@H](NS(=O)(=O)c3ccc4nc(O)n(C)c(=O)c4c3)C[C@H]2CO1 1857726893 FDPBIGJDCBEZHB-UTUOFQBUSA-N 394.453 -0.221 0 50 GBAA CCN(C)S(=O)(=O)N1CCc2nc(C(=O)NCc3nonc3C)cn2CC1 1875247137 RINGNPUEQZZIMY-UHFFFAOYSA-N 397.461 -0.441 0 50 GBAA O=C(CCCn1cncn1)N[C@@H]1C[C@H](C(=O)NCCCn2cccn2)C[C@H]1O 1875248459 RRNVPCHNMGLAHU-ARFHVFGLSA-N 389.460 -0.283 0 50 GBAA CO[C@@H]1CC[C@H](C(=O)NCC(N)=O)C[C@H]1NC(=O)c1ccc2c(c1)OCO2 2100545686 YPKILSAZEWJPFY-CYZMBNFOSA-N 377.397 -0.070 0 50 GBAA O=C(NC[C@H]1COCCO1)c1cccc(S(=O)(=O)N2CCCNCC2)c1 95353682 RVIANOHJOYJYDN-HNNXBMFYSA-N 383.470 -0.184 0 50 GBAA Cn1nnc2c(S(=O)(=O)N[C@H]3C[C@H](c4nnc(CO)n4C)C3)cccc21 244882789 XZAKGRWLEXAMRL-MGCOHNPYSA-N 377.430 -0.186 0 50 GBAA Cc1nc(C(=O)N2CCN(S(C)(=O)=O)[C@H]3CS(=O)(=O)C[C@H]32)cs1 247506107 GYLOUQZJQPIVMY-MNOVXSKESA-N 379.485 -0.665 0 50 GBAA CNC(=O)c1cc(S(=O)(=O)N2CC[C@]3(CNC(=O)CO3)C2)ccc1OC 1772812770 OXNNRFBSVIVNIS-INIZCTEOSA-N 383.426 -0.666 0 50 GBAA COCCn1nnc([C@H]2CN(c3cc(N4CCC(O)CC4)ncn3)CCO2)n1 1857719187 GIWWQKCALIBTIH-CQSZACIVSA-N 390.448 -0.352 0 50 GBAA COCCN1C[C@]23C=C[C@H](O2)[C@H](C(=O)N(C)CCc2noc(C)n2)[C@H]3C1=O 77436669 ARQLUDNDOYUSRT-OWCBBSPXSA-N 376.413 -0.193 0 50 GBAA COC[C@H](C)NS(=O)(=O)c1cccc(C(=O)NCCS(C)(=O)=O)c1 215390494 SKDZKFUOGYMBED-NSHDSACASA-N 378.472 -0.226 0 50 GBAA CN1C(=O)C[C@H](NS(=O)(=O)c2ccc(NS(C)(=O)=O)cc2F)C1=O 225830353 CNIHBXBBKHRBKB-VIFPVBQESA-N 379.391 -0.767 0 50 GBAA Cn1c(C(=O)N2CCN(c3cc(N4CCOCC4)ncn3)CC2)cccc1=O 270159789 APLBMXBYGMLMBP-UHFFFAOYSA-N 384.440 -0.026 0 50 GBAA Cc1ccc(C(=O)O)cc1S(=O)(=O)N1CCN(S(=O)(=O)N(C)C)CC1 326856057 RJPTXCGOPWUQFO-UHFFFAOYSA-N 391.471 -0.194 0 50 GBAA Cc1cc2nc(C(=O)N3C[C@H](O)[C@H](CS(=O)(=O)N(C)C)C3)cc(C)n2n1 1529181717 VACCPVAFNPKQLA-JSGCOSHPSA-N 381.458 -0.330 0 50 GBAA Cc1cc(C(=O)N2CCc3c(nc(N)[nH]c3=O)C2)cc(S(N)(=O)=O)c1C 72152365 HBCDYBMZVJPFEW-UHFFFAOYSA-N 377.426 -0.185 0 50 GBAA COc1ccccc1/C=C/CN1CCNC(=O)[C@H]1CC(=O)NCc1nnn[nH]1 72129567 GIVGGKNWTUJYBB-YVARQFDVSA-N 385.428 -0.272 0 50 GBAA Cn1cc(N2CCN(CCC(=O)NC(=O)NCC(F)(F)F)CC2=O)cn1 170656189 FDPTZFUTXQCFRL-UHFFFAOYSA-N 376.339 -0.153 0 50 GBAA COc1cc(C(=O)O)ccc1OCC(=O)N1CCN[C@@H]2CS(=O)(=O)C[C@@H]21 216200758 KFBNYYFHAHLIFQ-NEPJUHHUSA-N 384.410 -0.630 0 50 GBAA COc1ccccc1C(=O)N1CCO[C@@H](CN(CC(=O)O)S(C)(=O)=O)C1 262957045 PNCJVBHRBWALMX-GFCCVEGCSA-N 386.426 -0.118 0 50 GBAA CC(=O)NCc1cc(O[C@H]2CCN(CC(=O)N3CCN(C)CC3)C2)ccn1 886068774 QJNXNUBGMCZTIS-SFHVURJKSA-N 375.473 -0.055 0 50 GBAA COc1ccc(C(=O)N[C@H]2CC[C@@H](NC(=O)CCn3cnnn3)C2)c(OC)n1 1857684949 LAMWHUWDYOVEEX-NEPJUHHUSA-N 389.416 -0.057 0 50 GBAA CCS(=O)(=O)N1CCN(C(=O)[C@]23COC[C@H]2CN(Cc2ncc[nH]2)C3)CC1 1857693938 TVGZCBAFVUNSAA-RHSMWYFYSA-N 397.501 -0.648 0 50 GBAA CCc1cc(CN(C)C(=O)[C@@H]2C[C@H](O)[C@@H](NC(=O)CN3CCOCC3)C2)on1 2100483434 UFLBJXHFGUMLEQ-JQFCIGGWSA-N 394.472 -0.217 0 50 GBAA CC1(N)CN(C(=O)COc2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)C1 2325896809 HPATVGKNVDHPJM-CYBMUJFWSA-N 386.408 -0.614 0 50 GBAA CC(C)(C(=O)O)c1cnc(N2CC[C@H](CO)[C@H](O)C2)nc1N1CCOCC1 96154060 QEGRWFOBTVQCFK-TZMCWYRMSA-N 380.445 -0.145 0 50 GBAA Cn1cnc2c1c(=O)n(CCCN1CCN(CC(C)(C)O)CC1)c(=O)n2C 225542474 KMFBFBQRAVQBFQ-UHFFFAOYSA-N 378.477 -0.788 0 50 GBAA O=C1CC[C@H](N2C(=O)c3cccc(NCC(=O)N4CCCCN4)c3C2=O)C(=O)N1 2325896674 DGRQAERZPJCPHL-ZDUSSCGKSA-N 399.407 -0.373 0 50 GBAA COc1ccc(CC(=O)N[C@@H]2C[C@@H](C(=O)NCC(N)=O)CC[C@H]2O)cc1F 2356147272 OZOGNKHFFCPAPV-IACUBPJLSA-N 381.404 -0.376 0 50 GBAA Cn1c(CN2CCCC2)nnc1[C@H]1CCCN(C(=O)CNS(C)(=O)=O)C1 77406359 ZEYSWKBWYGZJNO-ZDUSSCGKSA-N 384.506 -0.334 0 50 GBAA CNS(=O)(=O)c1cccc(C(=O)N2CCN(Cc3n[nH]c(C)n3)CC2)c1 330699470 XRVPQVPRDJOYGV-UHFFFAOYSA-N 378.458 -0.021 0 50 GBAA O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)NS(=O)(=O)c1cnc2n1CCC2 408015703 CUOOFLYOTLNTRA-NBLIUIFLSA-N 390.421 -0.559 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2cccc(-n3cnnc3)c2)C[C@@H]1O 1529109500 BIFWKMBBJRDLSI-ZFWWWQNUSA-N 379.442 -0.408 0 50 GBAA O=C(NCc1nc2ccccc2c(=O)[nH]1)[C@H]1CNC[C@H](C(=O)N2CCOCC2)C1 96167079 SPUBUQXDYAPQRM-ZIAGYGMSSA-N 399.451 -0.376 0 50 GBAA COC(=O)c1cn(CCS(=O)(=O)N2CCSCC2)cc2c(=O)[nH]nc1-2 263587112 CHAJYRFMLLLPRO-UHFFFAOYSA-N 386.455 -0.159 0 50 GBAA CC(C)c1nc(CCNC(=O)[C@H]2CNC[C@@H](C(=O)N3CCOCC3)C2)no1 91321643 ARGKWMJSVBWPHK-KGLIPLIRSA-N 379.461 -0.064 0 50 GBAA O=C(C[C@H]1NC(=O)N(CCc2cccc(F)c2)C1=O)N[C@@H]1CCS(=O)(=O)C1 223239627 LHGFTVAFCHPNKU-ZIAGYGMSSA-N 397.428 -0.018 0 50 GBAA C[C@H](NC(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)N1CCCC1 253430766 LMYLRLJLXVNUMR-LBPRGKRZSA-N 390.444 -0.659 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)CN1CCOc2ccccc2C1 1704299898 USUZTYUZHGWMGS-HOTGVXAUSA-N 397.497 -0.096 0 50 GBAA O=C(C[C@H]1C(=O)NCCN1Cc1cccc(F)c1)NCCCc1nnn[nH]1 72145396 PAZQZTDZECEXEF-AWEZNQCLSA-N 375.408 -0.222 0 50 GBAA COCCN1CCN(C(=O)c2cn3cccnc3n2)[C@H]2CS(=O)(=O)C[C@H]21 82172119 PKMFFQKYYFXLBU-KGLIPLIRSA-N 379.442 -0.701 0 50 GBAA COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)C(=O)N1CCCC1)CC2 95507687 CPGWLCJDOMVYOF-UHFFFAOYSA-N 389.456 -0.119 0 50 GBAA NCCC(=O)N1CCC[C@@H]1C(=O)N[C@H](CCN)C(=O)NCc1ccccc1 211559919 CTUFKZFWHRPQEC-HZPDHXFCSA-N 375.473 -0.524 0 50 GBAA CC(=O)OC[C@@H]1O[C@H](N2CNc3c(N)ncnc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O 2538945 RQXCQPVVSBQAEB-SDPXSBNPSA-N 395.372 -0.600 0 50 GBAA CCN1CCNC(=O)[C@H]1CC(=O)N1CCC(Cc2n[nH]c(=O)n2CC)CC1 65397494 KVDKCVSVFXQICE-CQSZACIVSA-N 378.477 -0.417 0 50 GBAA COc1ccc(CCNC(=O)CN2C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C2)cc1 1529158418 CDRXYDJISNHLKX-DOTOQJQBSA-N 399.513 -0.462 0 50 GBAA C[C@@H](CN(C)C(=O)CSc1nncs1)NC(=O)[C@@H]1OCCN(C)C1=O 1875345803 JIOSLKONNVGPEO-ONGXEEELSA-N 387.487 -0.550 0 50 GBAA O=C(N[C@@H]1CCS(=O)(=O)C1)c1cccc(S(=O)(=O)N2CCOCC2)c1 4197229 BDRGEBJPAJOTDX-CYBMUJFWSA-N 388.467 -0.376 0 50 GBAA COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)CN1CCCC1=O)CC2 95516367 WVAXPIGPVPXBLV-UHFFFAOYSA-N 389.456 -0.119 0 50 GBAA CC(=O)N[C@@H]1[C@H](OCCOc2ccc(Cl)cc2C)O[C@H](CO)[C@H](O)[C@@H]1O 241738593 QYUYQCDGWQAVBZ-DRRXZNNHSA-N 389.832 -0.012 0 50 GBAA biogenic CC(=O)NCCNC(=O)CCC(=O)N1CCCC[C@H]1C(=O)N1CCOCC1 363556080 IQDSSQWSRSYETN-HNNXBMFYSA-N 382.461 -0.741 0 50 GBAA O=C(Nc1cccc(Cn2cncn2)c1)N1CCN[C@@H]2CS(=O)(=O)C[C@@H]21 1073256601 JOKZYXDCYBDGDJ-CABCVRRESA-N 376.442 -0.071 0 50 GBAA Cn1c(N2CC[C@@H](NS(=O)(=O)Cc3ccccc3F)C2)cc(=O)n(C)c1=O 1857532750 PGJUHTFRYBRBEL-CYBMUJFWSA-N 396.444 -0.079 0 50 GBAA COc1ccc(N2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)cn1 1857675128 LMXQUJGJHYIBCK-CYBMUJFWSA-N 375.472 -0.271 0 50 GBAA O=C(CN1CCOCC1)N1CCC[C@H]2CN(c3ccc4nnnn4n3)CC[C@H]21 1875280486 NGPIGPRNKDMGIH-LSDHHAIUSA-N 386.460 -0.331 0 50 GBAA CCc1sc(=N)[nH]c1C(=O)N1CC(CNC(=O)[C@H]2CCSC2)(C(N)=O)C1 1875345751 IAYDZSBXWNBFSS-VIFPVBQESA-N 397.526 -0.085 0 50 GBAA CN(C)Cc1cn(CCCOCC(=O)N(C)C2(C(=O)O)CCOCC2)nn1 1875353814 GXGGLIPDYKZCHQ-UHFFFAOYSA-N 383.449 -0.161 0 50 GBAA CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](N(C)C)[C@H](OC(C)=O)[C@H]1OC(C)=O 71782970 XNVREYOKHFADTF-UVPYHEFZSA-N 375.374 -0.369 0 50 GBAA CCOCCNC(=O)c1cccc(S(=O)(=O)N[C@@H](C)c2n[nH]c(=O)[nH]2)c1 95379916 JVPSKYGQNNRPAO-JTQLQIEISA-N 383.430 -0.096 0 50 GBAA Cc1cnc(N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)nc1N(C)C 1704298524 IPXARGNSVNAFNB-UHFFFAOYSA-N 383.522 -0.535 0 50 GBAA CCn1cc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2NC(=O)Cc2[nH]cnc2C)cn1 1772808196 ILTOGJZQDLHQPP-ZIAGYGMSSA-N 394.457 -0.811 0 50 GBAA O=C(N[C@@H]1C[C@H](C(=O)NCCn2ccnn2)C[C@H]1O)c1ccc2c(c1)OCO2 1875243893 CONCRLMOPVJSCA-BFHYXJOUSA-N 387.396 -0.308 0 50 GBAA CCN(C[C@H](O)COc1ccc(OC)cc1)C[C@H](O)CN(C)S(=O)(=O)O 34132748 UMWZSLZSCIRNRS-KGLIPLIRSA-N 392.474 -0.148 0 50 GBAA CSCC[C@H](O)C(=O)NCc1cc2n(n1)CCCN(S(C)(=O)=O)C2 82087789 ZMKKKYPCCUDLGD-ZDUSSCGKSA-N 376.504 -0.221 0 50 GBAA CCNc1ncc(CN2CCN(S(C)(=O)=O)[C@H]3CS(=O)(=O)C[C@H]32)cn1 247553475 WQQWCGGXEQTLFH-OLZOCXBDSA-N 389.503 -0.849 0 50 GBAA COc1ccccc1N1CCN(S(=O)(=O)c2cnc(O)nc2O)CC1=O 426623134 YMYFEHXXGXWEPP-UHFFFAOYSA-N 380.382 -0.066 0 50 GBAA CS(=O)(=O)NCCC(=O)N1C[C@@H]2CC[C@H]1CN(C(=O)c1cnccn1)C2 1565513938 KYTJHRCKVGVZGS-OLZOCXBDSA-N 381.458 -0.521 0 50 GBAA CN(C)Cc1nc(C(=O)N[C@@H]2COC[C@H]2CS(=O)(=O)N(C)C)cs1 1704297446 SBZSABPVTGEDJY-WDEREUQCSA-N 376.504 -0.159 0 50 GBAA Cn1cc(S(=O)(=O)N[C@H]2COC[C@H]2Cc2ccncc2)c(=O)n(C)c1=O 1704303607 LSUHHBWUGFSCFF-OLZOCXBDSA-N 380.426 -0.985 0 50 GBAA CN1CC[C@@H](C(=O)NC[C@@]2(C)CN(C(=O)c3cc(C(N)=O)ccn3)CCO2)C1 1875280636 FOKLQOOILTTWMT-KUHUBIRLSA-N 389.456 -0.521 0 50 GBAA CNC(=O)C12CC(CNC(=O)c3cnc4ncccn34)(C1)OC21CCNCC1 1875393186 IVYORKDVOOITHQ-UHFFFAOYSA-N 384.440 -0.124 0 50 GBAA CC(=O)N1CCN(Cc2ccccc2OCC(=O)O)[C@H]2CS(=O)(=O)C[C@H]21 72479505 MOENYEGXZCOCKJ-LSDHHAIUSA-N 382.438 -0.020 0 50 GBAA CCN(C[C@H](O)CN(C)S(=O)(=O)O)C[C@@H](O)COc1ccc(OC)cc1 247662738 UMWZSLZSCIRNRS-ZIAGYGMSSA-N 392.474 -0.148 0 50 GBAA O=C(Cn1cccnc1=O)N[C@H]1C[C@H]2COc3ccccc3S(=O)(=O)N2C1 1857709716 NGXQPEOAXFYHFY-STQMWFEESA-N 390.421 -0.416 0 50 GBAA O=C(c1c[nH]c(=O)cn1)N1CCN(Cc2cccnc2)[C@@H]2CS(=O)(=O)C[C@@H]21 72470235 RKZUCBTVITXMKX-CABCVRRESA-N 389.437 -0.712 0 50 GBAA Cc1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc2c3c(c(=O)oc12)CCC3 263626697 SOMOEUGBXPIAPB-KSPMYQCISA-N 378.377 -0.231 0 50 GBAA O=C(CNC[C@@]1(O)CCCN(CCCc2ccccc2)C1=O)N1CCNCC1 67772731 HKHZTZODVDPWBR-NRFANRHFSA-N 388.512 -0.006 0 50 GBAA CN(C)C(=O)c1ccc2c(c1)N(C)[C@H](CC(=O)Nc1c[nH]c(=O)[nH]c1=O)CO2 71758891 DZELKNKRHJPOHD-LLVKDONJSA-N 387.396 -0.009 0 50 GBAA CCNC(=O)[C@@H]1C[C@H](NC(=O)c2nccn2C)CN1CCC(=O)NC(C)C 96137550 DSBBUZNVXCALFP-KBPBESRZSA-N 378.477 -0.356 0 50 GBAA CN1C[C@H](NC(=O)Cn2nnnc2[C@@H](c2ccccc2)N2CCOCC2)CC1=O 19842342 ATJJBFJCHAVDOW-CRAIPNDOSA-N 399.455 -0.558 0 50 GBAA Cn1cnc(C(=O)N2C[C@@H]3CN(c4nnnn4-c4ccccc4)C[C@]3(CO)C2)c1 1772814130 LGLLLNAOTKDNEM-KUHUBIRLSA-N 394.439 -0.033 0 50 GBAA Cc1cn2nc(C(=O)N3CCN(c4nc(C5CC5)nc(=N)[nH]4)CC3)cc2c(=O)[nH]1 1875279439 GQZABZVBXIPIRR-UHFFFAOYSA-N 395.427 -0.232 0 50 GBAA O=C1NCCN(Cc2ccccc2F)[C@@H]1CC(=O)N1CCN(CCO)CC1 12717144 AGCOFGZELSUXOJ-QGZVFWFLSA-N 378.448 -0.347 0 50 GBAA CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 39944292 LPTITAGPBXDDGR-RFBLXINOSA-N 390.341 -0.367 0 50 GBAA CCn1nc(C(=O)O)c2c1CC[C@@H](N1CCN(S(=O)(=O)N(C)C)CC1)C2 67967388 AKXVBFCEFGJWGE-GFCCVEGCSA-N 385.490 -0.118 0 50 GBAA Cc1nc(CNC(=O)Cn2nnnc2[C@H](c2ccccc2)N2CCOCC2)n[nH]1 426512132 MJEOKFPEZVRJBK-KRWDZBQOSA-N 397.443 -0.162 0 50 GBAA NC(=O)[C@@H]1CCCN(CCCNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)C1 670468791 UWYRFGVOIIVYIC-LLVKDONJSA-N 385.442 -0.044 0 50 GBAA Cc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCCN3CCOCC3)CC[C@H]2O)no1 2100533882 JXLWYTOIKHSTOO-SQWLQELKSA-N 380.445 -0.309 0 50 GBAA C[C@H](O)CN1CCN(c2ncnc3c2ncn3C[C@@]2(O)CCOC2)C[C@H]1C 888097187 DKKFHOSQPAPBKJ-GLJUWKHASA-N 376.461 -0.131 0 50 GBAA CN1CCN(C(=O)c2cncc(N3C[C@@H](O)[C@H](Cc4cnccn4)C3)n2)CC1 1704342576 ADVMLSSWUOCFLG-RHSMWYFYSA-N 383.456 -0.306 0 50 GBAA CCn1ncc(S(=O)(=O)N[C@H]2COC[C@H]2CS(=O)(=O)N(C)C)c1C 1704344191 QHYYMYSMCZKHHQ-RYUDHWBXSA-N 380.492 -0.604 0 50 GBAA NC(=O)c1ccc(N2CC[C@@]3(CN(C(=O)CN4CCOC4=O)CCO3)C2)nc1 1857684427 NLULIAHBKPHRLK-SFHVURJKSA-N 389.412 -0.560 0 50 GBAA Cc1nn(C)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cnn(C)c2)CC1 2803438 JZKIKFZMTLYOPW-UHFFFAOYSA-N 388.475 -0.843 0 50 GBAA CN(C)C(=O)CN1CCN(C(=O)c2cccc(F)c2)[C@H]2CS(=O)(=O)C[C@H]21 77353868 RURPGRZAKUYLQQ-CABCVRRESA-N 383.445 -0.163 0 50 GBAA Cn1c(=O)n(C)c2cc(S(=O)(=O)NCc3cc4n(n3)CCNC4)ccc21 82109391 XGDBGDZSCRNYSV-UHFFFAOYSA-N 376.442 -0.345 0 50 GBAA Cn1cnnc1N1CCN(C(=O)N[C@@H]2CCCN(S(=O)(=O)C3CC3)C2)CC1 888093927 IRDUQHUNLBAHOT-CYBMUJFWSA-N 397.505 -0.397 0 50 GBAA O=C1C[C@H](C(=O)N2CC[C@H]([C@H]3CCN(C(=O)c4nnc5ccccn45)C3)C2)N1 1875389636 WARQHXKAMKAGAG-MELADBBJSA-N 382.424 -0.072 0 50 GBAA CC1(O)CN(C(=O)CNc2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)C1 2325897416 WKCFLWPZRWASQC-CQSZACIVSA-N 386.408 -0.547 0 50 GBAA C[C@H]1CN(S(=O)(=O)c2cn(C)cn2)CCN1S(=O)(=O)c1cn(C)cn1 266285438 KLZGYDGQNBRDLS-NSHDSACASA-N 388.475 -0.763 0 50 GBAA O=C(NC[C@@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1)c1cnn[nH]1 299788830 XZMOBBZOPOCCKV-OAHLLOKOSA-N 376.461 -0.116 0 50 GBAA O=C(c1ccccn1)N1CCN(C(=O)c2ccon2)[C@H]2CS(=O)(=O)C[C@H]21 77354065 QNQPOBFHSAYBBA-KGLIPLIRSA-N 376.394 -0.167 0 50 GBAA CCN(C(=O)[C@@H]1C[C@H](OC)CN1C)C1CN(C(=O)[C@@H]2C[C@H](OC)CN2C)C1 329137322 RIUNFCNENVWJJW-QAETUUGQSA-N 382.505 -0.516 0 50 GBAA Cc1nn2cc(CCNC(=O)c3cn(CCN4CCOCC4)nn3)nc2s1 15067826 QOQWOZWNVCKKEQ-UHFFFAOYSA-N 390.473 -0.005 0 50 GBAA O=C(CCC(=O)N1CCN(c2ccccc2)CC1)NC[C@]1(CO)COCCN1 913187240 XIOMFGMITYUPRI-FQEVSTJZSA-N 390.484 -0.418 0 50 GBAA NC(=O)CN1C[C@H]2CN(C(=O)CCn3cnnn3)C[C@@]2(CCc2ccccc2)C1 1772711933 YXTDFOFVKBGRQE-FXAWDEMLSA-N 397.483 -0.058 0 50 GBAA CCn1c(CC2CCN(C(=O)Cn3cc(C)c(=O)[nH]c3=O)CC2)nn(C)c1=O 67920016 NTECEGKONNCEFY-UHFFFAOYSA-N 390.444 -0.759 0 50 GBAA CC(=O)N[C@H](CO)C(=O)N1CCc2c(nc(-c3ccncc3)nc2N(C)C)C1 71760271 UPITXRXUCATYHU-MRXNPFEDSA-N 384.440 -0.014 0 50 GBAA C[C@H](C(=O)NCc1cc2n(n1)CCN(C(=O)N(C)C)C2)N1CCN(C)CC1 91410765 HHSNQQJSXIAKNH-CQSZACIVSA-N 377.493 -0.368 0 50 GBAA Cc1ccc(O[C@@H]2CCN(S(=O)(=O)c3cn(C)c(=O)n(C)c3=O)C2)cn1 328625087 KKFOUYNBLOKOPY-CYBMUJFWSA-N 380.426 -0.371 0 50 GBAA CCc1nc(CN2C[C@H]3CN(C(=O)CN4CCOC4=O)C[C@@]3(CO)C2)n[nH]1 1772712714 ZHAUFVMHBJHHFB-YVEFUNNKSA-N 378.433 -0.928 0 50 GBAA COc1ccc(CN2CCN(CCO)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C(=O)O 95351980 OMXUFBHVLZFBBT-CABCVRRESA-N 384.454 -0.331 0 50 GBAA O=C(NCc1nnnn1-c1ccccc1)[C@H]1CNC[C@H](C(=O)N2CCOCC2)C1 96142037 ROWPEZNWBYQONU-HUUCEWRRSA-N 399.455 -0.637 0 50 GBAA CC(=O)N[C@@H](CO)C(=O)N1CCc2c(nc(-c3ccncc3)nc2N(C)C)C1 71760270 UPITXRXUCATYHU-INIZCTEOSA-N 384.440 -0.014 0 50 GBAA COCCNc1nc2c(c(N3CCC(NS(C)(=O)=O)CC3)n1)CCNCC2 72478088 UZWASLNSQPANMT-UHFFFAOYSA-N 398.533 -0.259 0 50 GBAA Cc1cc(C)n2nc(CC(=O)N3C[C@H](CO)[C@H](CN(C)CCO)C3)nc2n1 92028048 OXUQOWYMALJFHD-HUUCEWRRSA-N 376.461 -0.725 0 50 GBAA O=C(N[C@H]1C[C@H](C(=O)NCc2cscn2)C[C@@H]1O)c1nc2ncccn2n1 2100554921 HZUNLIPOMIZPLL-DLOVCJGASA-N 387.425 -0.234 0 50 GBAA O=C1CC[C@@H](N2Cc3ccc(C(=O)N=c4cc(C(=O)O)[nH][nH]4)cc3C2=O)C(=O)N1 2325897449 XLKFXBDBJVGLTC-GFCCVEGCSA-N 397.347 -0.457 0 50 GBAA COC[C@@H]1CCCN1S(=O)(=O)N1CCN(CC(=O)NC(C)(C)C)CC1 952964172 ODCKQCPATCZURC-AWEZNQCLSA-N 376.523 -0.126 0 50 GBAA CCN1CCNC(=O)[C@@H]1CC(=O)N1CCC(Cc2n[nH]c(=O)n2CC)CC1 65397493 KVDKCVSVFXQICE-AWEZNQCLSA-N 378.477 -0.417 0 50 GBAA Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cn3ncn(C)c3=O)CC2)c1 271230454 AVTGPVSEQDSWQD-UHFFFAOYSA-N 393.469 -0.268 0 50 GBAA O=C(c1c(Br)nc2n1CCOC2)N1CCO[C@@H](c2nn[nH]n2)C1 1261781098 IIEXAQJJJJACAS-SSDOTTSWSA-N 384.194 -0.097 0 50 GBAA O=C(Cn1cccn1)N1CCN(C(=O)c2ccccn2)[C@H]2CS(=O)(=O)C[C@H]21 1565513567 ASWCJJCXWQEATR-CABCVRRESA-N 389.437 -0.572 0 50 GBAA Cn1ccnc1CN1CCN(C(=O)c2ccccn2)[C@H]2CS(=O)(=O)C[C@H]21 1565514135 ABRGNEQCFKWNMV-CABCVRRESA-N 375.454 -0.061 0 50 GBAA COCC(=O)N[C@]1(C)CCOC2(CCN(C(=O)CN3CCCC3=O)CC2)[C@H]1O 1704310781 SFURCZWTNVIMKD-ZWKOTPCHSA-N 397.472 -0.728 0 50 GBAA CN(C)CCN1CC2(CCN(C(=O)CCN(C)S(C)(=O)=O)CC2)OC1=O 77489098 YEILCGTWSBEZCK-UHFFFAOYSA-N 390.506 -0.357 0 50 GBAA COCCc1noc(CN2CCN(C(=O)C(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)n1 95511300 MZTUBVMLMUWFRF-QWHCGFSZSA-N 386.474 -0.276 0 50 GBAA Cn1cc(S(=O)(=O)NCc2nc(-c3ccccn3)no2)c(=O)n(C)c1=O 670458217 XGLCDNOVCINLGV-UHFFFAOYSA-N 378.370 -0.993 0 50 GBAA Cn1c(=O)n(C)c2cc(S(=O)(=O)N3C[C@H]4COCC[C@@]4(C(=O)O)C3)ccc21 1608078158 WLSLRZDKNDXWGP-APPDUMDISA-N 395.437 -0.011 0 50 GBAA O=S1(=O)C[C@@H]2[C@H](C1)NCCN2c1ccnc(N2CCC(CCO)CC2)n1 77343100 CUUUKBMTSOWQJX-LSDHHAIUSA-N 381.502 -0.349 0 50 GBAA CC(C)(C(=O)O)c1cnc(N2CCC(O)(CO)CC2)nc1N1CCOCC1 96142298 UTFQPRHNHAOUJC-UHFFFAOYSA-N 380.445 -0.001 0 50 GBAA CCNC(=O)c1ccccc1OCC(=O)N1CCN[C@@H]2CS(=O)(=O)C[C@@H]21 222509143 FWCBRXRUQNPZSJ-KGLIPLIRSA-N 381.454 -0.588 0 50 GBAA Cc1cc(C)n2nc(CC(=O)N[C@@H]3CCN(c4cnccn4)C[C@H]3O)nc2n1 244712727 KVQZUAFBEPEOIH-ZIAGYGMSSA-N 382.428 -0.170 0 50 GBAA Cn1c(CN2CCOCC2)nnc1[C@H]1CCCN(C(=O)Cn2cnnn2)C1 426667356 IXSIZKZEKLSSIB-ZDUSSCGKSA-N 375.437 -0.960 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)c1ccc(-c2nnn(C)n2)cc1 1704338668 WSYUUCYZYNPRSA-UONOGXRCSA-N 394.457 -0.487 0 50 GBAA C[C@@H](NC(=O)COc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O)C(=O)O 2325897498 YBIRMIUPZMDLND-SKDRFNHKSA-N 389.364 -0.584 0 50 GBAA O=C(NCCN1CCOCC1)c1cccc(C(=O)NCCN2CCOCC2)c1 19606636 NEHVRNAYELHBJA-UHFFFAOYSA-N 390.484 -0.189 0 50 GBAA CNC(=O)Cc1nc(-c2cnc3cccnn23)n([C@H]2CCS(=O)(=O)C2)n1 1857670361 JVAZZIPPZPOICJ-JTQLQIEISA-N 375.414 -0.364 0 50 GBAA O=C(CNC(=O)c1ccccc1)N[C@@H]1C[C@@H](C(=O)NCCCO)CC[C@H]1O 1875248461 RTPABSSVQUBNMU-ARFHVFGLSA-N 377.441 -0.439 0 50 GBAA NCCOCCC(=O)Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 2325899188 SDEXHPPCMYQRJG-LBPRGKRZSA-N 388.380 -0.608 0 50 GBAA CS(=O)(=O)N1CCc2[nH]cnc2C12CCN(C(=O)[C@@H]1[C@H]3CNC[C@H]31)CC2 102545115 AYHAIDICAXTFNH-IMRBUKKESA-N 379.486 -0.490 0 50 GBAA COCCn1c(CN2CCCN(C(=O)COC)CC2)nnc1[C@H]1C[C@@H](N)C1 244778677 PUQFNOQCHPFZFX-GASCZTMLSA-N 380.493 -0.190 0 50 GBAA CS(=O)(=O)N1C[C@@H]2CN(Cc3cccc(OCCO)c3)C[C@]2(C(=O)O)C1 1565528613 XAKGIWMURPKCEE-YOEHRIQHSA-N 384.454 -0.164 0 50 GBAA O=C(COc1ccc(-n2cnnn2)cc1)N1CC[C@@H](O)[C@@]2(CCCNC2=O)C1 1857684306 HZWYTBGXGFEIGE-CRAIPNDOSA-N 386.412 -0.469 0 50 GBAA Cc1cnc(C(=O)N[C@@H]2CS(=O)(=O)[C@H]3CN(C(=O)NC(C)C)C[C@@H]23)cn1 1857687848 IARGOGYKFJGVGQ-YUTCNCBUSA-N 381.458 -0.270 0 50 GBAA COCCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)n(CC(N)=O)c(=O)n2C 12518739 CAIPFXUJCFRJJH-UHFFFAOYSA-N 389.416 -0.861 0 50 GBAA CN(C)CCN1CC2(CCN(C(=O)CCCS(N)(=O)=O)CC2)OC1=O 77420716 BRCSMBYDTDQIOA-UHFFFAOYSA-N 376.479 -0.570 0 50 GBAA CSCc1noc(CNC(=O)[C@H]2CNC[C@@H](C(=O)N3CCOCC3)C2)n1 96132741 BKUBVNZEDTXPBS-NEPJUHHUSA-N 383.474 -0.367 0 50 GBAA CC(C)c1cc(C(=O)N2CC[C@@]3(C2)CN(S(C)(=O)=O)CCO3)nc(=N)[nH]1 1857693918 SCZJYKLZSLJKKS-MRXNPFEDSA-N 383.474 -0.111 0 50 GBAA CNC(=O)[C@@H](C)NC(=O)c1cc2c(s1)C1(CCN(C(=O)CN)CC1)OCC2 1857702530 MTPREPYCWFJBJU-LLVKDONJSA-N 394.497 -0.039 0 50 GBAA CC(=O)NCC(=O)N1CC[C@H]([C@H]2CCCN(C(=O)Cc3n[nH]c(C)n3)C2)C1 1875322161 KMNGBIPCXPXWSC-GJZGRUSLSA-N 376.461 -0.121 0 50 GBAA Cc1ccnn1CCC(=O)N[C@H]1C[C@H](C(=O)NCCn2ccnn2)C[C@@H]1O 1940197418 PBPYDRCQEJIOSZ-KKUMJFAQSA-N 375.433 -0.755 0 50 GBAA COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCCNC(C)=O)c(F)c1 72151177 GRFZENICBURAPT-MRXNPFEDSA-N 380.420 -0.223 0 50 GBAA COc1cccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCNC(=O)C2)c1OC 72153761 XGDDPSWVXOSYJV-AWEZNQCLSA-N 390.440 -0.647 0 50 GBAA NS(=O)(=O)N1CCN(C(=O)c2cnc(COc3ccccc3)[nH]c2=O)CC1 96141101 RHBDXYLJAMJBAL-UHFFFAOYSA-N 393.425 -0.690 0 50 GBAA O=C(NC[C@@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1)c1c[nH]c(=O)[nH]1 299797275 QIMSRDYQCKQBLZ-OAHLLOKOSA-N 391.472 -0.218 0 50 GBAA C[C@H](O)C(=O)N1CCN(CC2(CN3CCN(C(=O)[C@H](C)O)CC3)CCC2)CC1 328596238 YIHCWBDLOUEPEY-IRXDYDNUSA-N 396.532 -0.793 0 50 GBAA CN(C)Cc1nnc(C2CCN(C(=O)c3cc(=O)n(C)c(=O)n3C)CC2)n1C 96139270 KHHMMTNXQJUUCM-UHFFFAOYSA-N 389.460 -0.706 0 50 GBAA CC(=O)N[C@@H]1[C@H](Oc2ccc(Br)cc2)O[C@H](CO)[C@H](O)[C@H]1O 245255273 GXARGJWDSNIGDI-IKOXMDCHSA-N 376.203 -0.228 0 50 GBAA CCn1ncnc1CN1CCC2(CC1)CN(C(=O)Cn1cnnn1)CCO2 823609645 BZHJTBHJOXGHGP-UHFFFAOYSA-N 375.437 -0.822 0 50 GBAA CN(C)S(=O)(=O)CCN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)CCCn1cccn1 1857688523 NZKPIDDAOBWZNN-GJZGRUSLSA-N 397.501 -0.244 0 50 GBAA CCS(=O)(=O)N1CCN(C[C@@]2(O)CCCN(C(=O)c3cn(C)cn3)C2)CC1 1857728924 FRQKCIATLLRANY-KRWDZBQOSA-N 399.517 -0.646 0 50 GBAA CN(C)Cc1nc(C(=O)N[C@H]2C[C@H](C(=O)N3CCNC(=O)C3)C[C@@H]2O)cs1 1940196101 KJVUXSXHXKDQCX-GVXVVHGQSA-N 395.485 -0.968 0 50 GBAA CN(CCCc1cnn(C)c1)C(=O)[C@H]1CNC[C@H](C(=O)N2CCOCC2)C1 91819985 MCLXCDPIODJDRP-IAGOWNOFSA-N 377.489 -0.104 0 50 GBAA CC(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 106351820 OVPIZHVSWNOZMN-OLMNGRFOSA-N 389.357 -0.794 0 50 GBAA biogenic Cc1c(C)[n+]([O-])c([C@@H](c2ccncc2)C2C(=O)NC(=O)NC2=O)n1CC(=O)O 409415460 KMNXHDAMFBWPKI-LBPRGKRZSA-N 387.352 -0.668 0 50 GBAA Cc1cc(N2CCC[C@H](CNC(=O)CN3C(=O)CN(C)C3=O)C2)nc(N)n1 827827503 XCQNOESMCZFHEC-GFCCVEGCSA-N 375.433 -0.406 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2csc(-c3ncccn3)n2)C[C@@H]1O 1529089882 CJCXTDORZKGXIX-JQWIXIFHSA-N 397.482 -0.076 0 50 GBAA CN(C)S(=O)(=O)N1C[C@H]2CN(Cc3nccn3C)C[C@]2(CCC(=O)O)C1 1772813386 ZEYPSPSFNHWKDY-CZUORRHYSA-N 385.490 -0.175 0 50 GBAA COc1ccc2c(c1)OCCNC(=O)CN(C(=O)[C@@H](C)O)CCCNC2=O 1857711330 UEBUFNVVSFLUDK-GFCCVEGCSA-N 379.413 -0.467 0 50 GBAA O=C(CN1CCN(c2ncccn2)CC1)N1CCN2[C@@H](C3CC3)COC[C@H]2C1 1857712887 KDPIKAGAGCXFMS-QZTJIDSGSA-N 386.500 -0.080 0 50 GBAA CC(C)(C)OC(=O)N1CCN(CCN2CCS(=O)(=O)CC2)C[C@H](CO)C1 2325790911 VYSNHFRXTGELBO-HNNXBMFYSA-N 391.534 -0.122 0 50 GBAA C[C@H](O)CN1CC2(CCC1=O)CCN(C(=O)Cc1cc(=O)[nH]c(N)n1)CC2 91644347 ISPFJQCCRBQOOE-LBPRGKRZSA-N 377.445 -0.493 0 50 GBAA CC(C)n1cc(CN2CCN(S(C)(=O)=O)[C@H]3CS(=O)(=O)C[C@H]32)cn1 247539794 RUZHPASSENVZFF-KGLIPLIRSA-N 376.504 -0.293 0 50 GBAA C[C@@H]1CN(S(=O)(=O)C[C@H]2CCOC2)CCN1S(=O)(=O)C[C@H]1CCOC1 329185364 QDQYLTUWMFRQTG-ILXRZTDVSA-N 396.531 -0.275 0 50 GBAA CN1CCN(c2cc3c(nn2)CCN(C(=O)[C@@H]2CN4CCCN2CC4)C3)CC1 952895340 SXRSRMXSYWGYTP-SFHVURJKSA-N 385.516 -0.497 0 50 GBAA Cn1c(N2CC[C@@H](NC(=O)Cn3cnc4ccccc43)C2)cc(=O)n(C)c1=O 1875400554 CXVLSMFTHFRAKK-CYBMUJFWSA-N 382.424 -0.171 0 50 GBAA CO[C@@H]1C[C@@H](C(=O)N2CCCNC(=O)C2)CC[C@H]1NC(=O)c1ccc(=N)[nH]c1 2100483869 VGZZHOYYTXJXOK-NWANDNLSSA-N 389.456 -0.244 0 50 GBAA C[C@H]1CN(CC(=O)N2CCc3cc(S(N)(=O)=O)ccc32)C[C@@H](C)N1CCO 1348900748 UXPXGXCWCUBKQZ-OKILXGFUSA-N 396.513 -0.390 0 50 GBAA CN(C)CC(=O)N1CC[C@@]2(CN(C(=O)CCc3ccc(O)nn3)CCO2)C1 1857687816 GMXBMPVSJIWROV-SFHVURJKSA-N 377.445 -0.494 0 50 GBAA NS(=O)(=O)C1CCN(C[C@@]2(O)CCCN(C(=O)Cc3cccnc3)C2)CC1 1857740462 OPLXMWPKKQSIPA-SFHVURJKSA-N 396.513 -0.270 0 50 GBAA Cn1c(=O)nc(O)c2cc(S(=O)(=O)N3[C@H]4CCC[C@H]3CC(=O)NC4)cnc21 1875346080 RTJPXVZWNCZLMW-UWVGGRQHSA-N 393.425 -0.534 0 50 GBAA COC1(c2cnnn2C)CN(c2cc(N3C[C@H](O)C[C@@H]3CN(C)C)ncn2)C1 1875398443 QIWLPCHRRPQBEZ-ZIAGYGMSSA-N 388.476 -0.532 0 50 GBAA COC(=O)CN(CCN1CCN(C)CC1)C(=O)[C@@H](C)NC(=O)c1ccoc1 239882304 DAZPBWGESHXRJS-CQSZACIVSA-N 380.445 -0.353 0 50 GBAA O=C(NC[C@@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1)c1n[nH]c(=O)[nH]1 299797611 BMKKFCVWCXXWBX-CQSZACIVSA-N 392.460 -0.823 0 50 GBAA CNC(=O)C[C@H]1C(=O)NCCN1C(=O)c1cccc(-c2ccc(=O)n(C)n2)c1 534589023 NYJWTOSCIBLLAP-HNNXBMFYSA-N 383.408 -0.476 0 50 GBAA CS(=O)(=O)CCC(=O)N1CCC(CNC(=O)Cn2ccccc2=O)CC1 952978843 TZXDOWPLPURGSL-UHFFFAOYSA-N 383.470 -0.362 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)CCn2c(O)nc3ccccc32)C[C@@H]1O 1529192562 XSBWIAFRLSBVEH-WFASDCNBSA-N 396.469 -0.157 0 50 GBAA Cc1nc(C)c(C(=O)NC[C@@H]2CCCN(C(=O)CN3C(=O)CNC3=O)C2)o1 825302628 QUECOBHWBQUWQU-LBPRGKRZSA-N 377.401 -0.188 0 50 GBAA COC1CCN(S(=O)(=O)N2CCC[C@H]2CNC(=O)c2cnn(C)c2)CC1 919437767 TVZIERTUNGPLES-AWEZNQCLSA-N 385.490 -0.030 0 50 GBAA COC[C@@H](C)OC[C@H](O)CN1CCc2nnc(N3CCN(C)CC3)cc2C1 952895602 XYXKCJYWSDIMMH-NVXWUHKLSA-N 379.505 -0.001 0 50 GBAA CO[C@H]1CN(c2ccnc(N(C)C)n2)C[C@H]1NC(=O)COCc1nccn1C 1857527180 YCETZCNKOQHLBG-KGLIPLIRSA-N 389.460 -0.187 0 50 GBAA CN1CCn2nc(C(=O)N3CCc4nc(N(C)C)nc(O)c4CC3)cc2C1=O 1857680374 HVZGROBTYVMMSG-UHFFFAOYSA-N 385.428 -0.229 0 50 GBAA CS[C@H](C(=O)NCC1(C(N)=O)CN(C(=O)[C@@H]2COC(=O)O2)C1)C(C)(C)C 1875346161 VJYHEPOOIOGLMR-VHSXEESVSA-N 387.458 -0.270 0 50 GBAA CNC(=O)[C@@H]1CCS(=O)(=O)C12CN(c1cc(N)nc(C3CCOCC3)n1)C2 1875394020 YIQLAEOMCBEYEC-LBPRGKRZSA-N 395.485 -0.308 0 50 GBAA Nc1cccc(C(=O)NCc2ccnc(CNC(=O)CN3CCOCC3)c2)n1 2356154921 PTYMVIIIPXSMDD-UHFFFAOYSA-N 384.440 -0.063 0 50 GBAA CCOC(=O)CN(C)c1ncc(CN2CCC(NS(C)(=O)=O)CC2)cn1 55271405 AUNKWKDCQSVOHY-UHFFFAOYSA-N 385.490 -0.011 0 50 GBAA CC(C)n1cc(C(=O)O)c(=O)c(C(=O)N2CCNC[C@@H]2C(=O)NC2CC2)c1 72145284 LPIFHUNPGFVEDA-CQSZACIVSA-N 376.413 -0.180 0 50 GBAA CCN(CCO)C[C@@H]1CN(C(=O)c2cc(S(N)(=O)=O)ccc2C)C[C@@H]1CO 92003422 JJGGVTBEUMYBAZ-HUUCEWRRSA-N 399.513 -0.363 0 50 GBAA COc1cccc(C(=O)N2CCO[C@@H](CN(CC(=O)O)S(C)(=O)=O)C2)c1 262733435 BGOGANVRNREPEP-CQSZACIVSA-N 386.426 -0.118 0 50 GBAA O=C(NCCCO)[C@H]1CC[C@H]2OCCN(C(=O)CCCn3cncn3)[C@@H]2C1 2100483121 SRUPPPVZBFFAOQ-ARFHVFGLSA-N 379.461 -0.047 0 50 GBAA Cn1nc(C(=O)N2C[C@@H]3OC(=O)N(CCCN4CCOCC4)[C@@H]3C2)ccc1=O 211274368 FQEFPAHMPCLWLM-CABCVRRESA-N 391.428 -0.852 0 50 GBAA CN1CCC(O)(C(=O)N[C@@H]2COCC[C@H]2Oc2ccc(C(N)=O)cc2)CC1 221257499 ILYRYPISZLJOGB-HZPDHXFCSA-N 377.441 -0.105 0 50 GBAA COC1(C(=O)N2CCC[C@H]2C(N)=O)CCN(S(=O)(=O)c2cnn(C)c2)CC1 1857714334 QFRSOWJUFDZUCZ-ZDUSSCGKSA-N 399.473 -0.934 0 50 GBAA O=C1CN(C(=O)C(=O)N2CCC[C@H](CN3CCOCC3)C2)[C@H]2CCCC[C@H]2N1 410453147 SAXMFIFABVSJCW-ZACQAIPSSA-N 392.500 -0.173 0 50 GBAA COC(=O)[C@@H]1C(c2ccccc2)[C@@H](C(=O)OC)S(=O)(=O)CS1(=O)=O 638473 LTCSYAOAYYRGCB-RYUDHWBXSA-N 376.408 -0.346 0 50 GBAA COC(=O)[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 8648683 DPOQCELSZBSZGX-XOBFJNJYSA-N 376.314 -0.758 0 50 GBAA in-vitro O=C1NCCN(Cc2cccc(F)c2)[C@H]1CC(=O)N1CCN(CCO)CC1 19301060 OFANYFONFFDVNB-KRWDZBQOSA-N 378.448 -0.347 0 50 GBAA COCC(=O)N1CCN(CC(=O)Nc2ccccc2F)[C@H]2CS(=O)(=O)C[C@H]21 97743108 HPSFWLBIEHFPSS-LSDHHAIUSA-N 399.444 -0.280 0 50 GBAA NC(=O)[C@@H]1CCCN(CCCNC(=O)c2cc(S(N)(=O)=O)ccc2F)C1 798323305 VFMOSQUISKOSHV-LLVKDONJSA-N 386.449 -0.210 0 50 GBAA CN(C)S(=O)(=O)C[C@H]1CN(C(=O)c2ccc(-c3nnn(C)n3)cc2)C[C@@H]1O 1615734869 IMZJXODROYRJRK-KGLIPLIRSA-N 394.457 -0.799 0 50 GBAA CC(=O)OC[C@@H]1O[C@H](n2cnc3c(O)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 9209387 SFEQTFDQPJQUJM-XQCUEUFKSA-N 394.340 -0.144 0 50 GBAA biogenic CN=c1cc(-c2ccc(C(=O)NC3CCN(CC(N)=O)CC3)cc2)nc(N)[nH]1 534674597 MDJSYJZSNFGIFP-UHFFFAOYSA-N 383.456 -0.131 0 50 GBAA CS(=O)(=O)NCC(=O)N1CC[C@@]23O[C@@H](c4ccccc4)CN2C(=O)C[C@@H]13 1857712995 QOLOPUBIHVCGSY-CPUCHLNUSA-N 379.438 -0.163 0 50 GBAA COc1ccc(S(N)(=O)=O)cc1C(=O)N1C[C@@H]2OCCC(=O)N(C)[C@H]2C1 1857731375 QOJPUSNXRCIDGV-JSGCOSHPSA-N 383.426 -0.586 0 50 GBAA O=C1CN(C(=O)[C@@H]2C[C@H](O)[C@@H](NC(=O)c3cncc(Cl)c3)C2)CCCN1 1940193638 WCTBMJITQGUEOE-BPNCWPANSA-N 380.832 -0.047 0 50 GBAA COc1cccc(CC(=O)N[C@H]2C[C@H](C(=O)NCCn3ccnn3)C[C@@H]2O)c1 2100543719 XOTQWVZHUCPBCT-XIRDDKMYSA-N 387.440 -0.099 0 50 GBAA CC1(NC(=O)COc2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)CNC1 2325897371 VKWDWDKMTYHHKT-CYBMUJFWSA-N 386.408 -0.696 0 50 GBAA CCn1cnc2c(N3CCOC[C@@H]3CNC(=O)[C@@H](C)NC(C)=O)ncnc21 1775998527 YDWFLBCBWJMHJN-YPMHNXCESA-N 375.433 -0.308 0 50 GBAA O=C(c1ccc(F)c(C(=O)N2CCOC[C@@H](O)C2)c1)N1CCOC[C@H](O)C1 2325762906 YJZHMZQDSNHJIY-KGLIPLIRSA-N 382.388 -0.508 0 50 GBAA CN(CC(=O)O)C[C@@H]1CN(C(=O)CCN2C(=O)c3ccccc3C2=O)CCO1 262892872 HBBJYOQBOHLXJJ-CYBMUJFWSA-N 389.408 -0.084 0 50 GBAA Cn1cc([C@H]2CN(C(=O)N3CCOCC3)CCN2C(=O)N2CCOCC2)cn1 329684168 ZKSLRJPQZCQOBV-MRXNPFEDSA-N 392.460 -0.017 0 50 GBAA Cn1nccc1CCC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1ccncc1 1775978446 RQRIKECAGTXJLH-HUUCEWRRSA-N 391.453 -0.541 0 50 GBAA CN1CC[C@]2(C(=O)NCCO)CCCN(C(=O)c3cnn4ccn(C)c34)[C@H]2C1 1775980987 MVIRBMBMFGSQAY-HNAYVOBHSA-N 388.472 -0.292 0 50 GBAA C[C@@H]1OCCC[C@@H]1C(=O)N(C)C[C@@H](O)CN(C)C(=O)c1cccn2nnnc12 1775989570 PVDOKHAHXSFEGP-MJBXVCDLSA-N 390.444 -0.169 0 50 GBAA O=C(O)[C@@H]1CN(C(=O)CN2CCN(c3ncccn3)CC2)CC12CCOCC2 1800411105 FOQWPLQMPZMYAZ-HNNXBMFYSA-N 389.456 -0.062 0 50 GBAA CN=c1nc(C(=O)N2CCCC2)c2c([nH]1)CCN(C[C@H](O)C1CCNCC1)C2 1857680221 IKDNBLHJJRRLMT-KRWDZBQOSA-N 388.516 -0.105 0 50 GBAA O=C1CC[C@H](C(=O)N[C@@H]2CCN(C(=O)CSc3ccccc3O)C[C@H]2O)N1 2325878677 YAXJPKAXDOQSSL-YRGRVCCFSA-N 393.465 -0.159 0 50 GBAA Cc1nc(C)c(CC(=O)N2C[C@H](CO)[C@H](CN3CCN(C)CC3)C2)c(=O)[nH]1 95372610 JKANOZAIYYROLB-HZPDHXFCSA-N 377.489 -0.756 0 50 GBAA CCOc1ccc(N2C(=O)[C@@H]3[C@H](C(=O)OC)[C@H]4C(=O)NCCN4[C@H]3C2=O)cc1 247814874 FRPDLBDJRCTWPR-CBBWQLFWSA-N 387.392 -0.454 0 50 GBAA CN(C)C[C@]12CN(C(=O)Cc3ccccc3)C[C@@H]1CN(C(=O)Cn1ncnn1)C2 1772701553 FMUUTIGHOUHYJM-YLJYHZDGSA-N 397.483 -0.236 0 50 GBAA COCc1nnc(N2C[C@H](C(=O)N3CCO[C@@]4(CCNC4)C3)CC2=O)s1 1857736038 NEDBWKREFPJTLM-BDJLRTHQSA-N 381.458 -0.372 0 50 GBAA COCC(=O)N1C[C@H]2CNC[C@@]2(C(=O)N2CCC(Cn3cccn3)CC2)C1 65393805 DKOKFESCQZLKST-VQIMIIECSA-N 375.473 -0.184 0 50 GBAA CCN1CCN(C(=O)c2cc(=O)nc3sccn23)[C@H]2CS(=O)(=O)C[C@H]21 95510206 IBRLXFDJXLYXCV-NEPJUHHUSA-N 382.467 -0.301 0 50 GBAA CCN1CCN(CC(=O)N2CC[C@H](NC(=O)c3ccccn3)[C@@H](O)C2)CC1 216856959 NJKCSQTUGTVNGY-RDJZCZTQSA-N 375.473 -0.589 0 50 GBAA CN1CCN(C(=O)CN2CCC(N(C)C(=O)[C@@H]3CCN(C)C(=O)C3)CC2)CC1 329169601 JRHOXXQRTDTBOX-MRXNPFEDSA-N 393.532 -0.448 0 50 GBAA Cc1cc(C(=O)N2CCN(C(=O)c3ccccn3)[C@@H]3CS(=O)(=O)C[C@@H]32)[nH]n1 77394225 BFQYVDDTDFDFRJ-CABCVRRESA-N 389.437 -0.123 0 50 GBAA Cc1nc(O)nc(C)c1CCC(=O)N[C@@H]1COC[C@H]1CS(=O)(=O)N(C)C 1704304401 NCRUYGZNLVNLLC-GXTWGEPZSA-N 386.474 -0.246 0 50 GBAA O=C(CCc1cccnc1)N1C[C@@H]2CN(C(=O)CCn3cnnn3)C[C@]2(CO)C1 1772709510 KTCDNRUHMQNTFY-APWZRJJASA-N 399.455 -0.630 0 50 GBAA CC(C)C[C@H]1[C@@H](C(=O)NCCc2cn[nH]c2)C[C@H]2CN(C(=O)CO)CC(=O)N21 1857731484 RTKPBAUMDKFJTJ-JYJNAYRXSA-N 391.472 -0.465 0 50 GBAA CS(=O)(=O)CCNC(=O)c1cccc(S(=O)(=O)N[C@@H]2CCOC2)c1 216152528 VBHJQLAWGSMBTO-GFCCVEGCSA-N 376.456 -0.472 0 50 GBAA CCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(=O)OC)[C@H]2C(=O)NCCN23)cc1 230095185 FRPDLBDJRCTWPR-QPSCCSFWSA-N 387.392 -0.454 0 50 GBAA O=C(C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CC[C@@H](N2CCCC2)C1 363193122 SCYBMPNOBSVVKT-ZIAGYGMSSA-N 382.486 -0.151 0 50 GBAA Cn1nc2n(c1=O)C[C@@H](C(=O)NC13C[C@@H]4C[C@H](C1)CC(n1ncnn1)(C4)C3)CC2 670467127 WOGOAAUSICLZKQ-YOSAPJRCSA-N 398.471 -0.005 0 50 GBAA COC1(C(=O)N2CC[C@]3(CNC(=O)CO3)C2)CCN(Cc2ccnn2C)CC1 1857697331 POJAEXIHDNXJJE-SFHVURJKSA-N 391.472 -0.481 0 50 GBAA O=C1CC[C@H](N2Cc3cc(C(=O)N=c4cc(C(=O)O)[nH][nH]4)ccc3C2=O)C(=O)N1 2325896165 SFEBCBAKNJZNQG-LBPRGKRZSA-N 397.347 -0.457 0 50 GBAA Cn1c(CN2CCOCC2)nnc1[C@@H]1CCCN(CCCn2cnnn2)C1 72481182 AAUPGSXJLRPSJC-OAHLLOKOSA-N 375.481 -0.097 0 50 GBAA Cn1c(=O)c2c(ncn2CCOC(=O)c2cc3c(nc2O)CCC3)n(C)c1=O 918480751 OMLRENWRSBNFKU-UHFFFAOYSA-N 385.380 -0.120 0 50 GBAA COc1ccc(S(N)(=O)=O)cc1C(=O)N1CC[C@@]23OCCCN2C(=O)C[C@@H]13 1857710479 ZBHSMAVXKIMROB-PBHICJAKSA-N 395.437 -0.094 0 50 GBAA COc1cccc(CN2CCC[C@](O)(CNCCc3n[nH]c(=O)[nH]3)C2=O)c1 67885248 FLCIGFZFZWJXIV-SFHVURJKSA-N 375.429 -0.208 0 50 GBAA COCCn1nnc([C@H]2CN(C(=O)Cn3c(C)cc(C)nc3=O)CCO2)n1 1875243618 PDBQFMXMQZVUPK-CYBMUJFWSA-N 377.405 -0.907 0 50 GBAA Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 26737828 WHSIXKUPQCKWBY-GZCUOZMLSA-N 392.153 -0.770 0 50 GBAA in-vitro CNC(=O)[C@@H]1C[C@H](n2cc(CNS(=O)(=O)c3ccc(C)cc3F)nn2)CN1 67714109 JGWXDXSLMVVNRY-JSGCOSHPSA-N 396.448 -0.147 0 50 GBAA CSCC[C@H](NC(=O)CCc1nc2c(O)nc(=O)n(C)c2nc1O)C(=O)O 242140883 WQBZMRGXVFAAEW-QMMMGPOBSA-N 397.413 -0.610 0 50 GBAA CCCn1cnnc1CNS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C 670470006 DKXQJBJCCCDTMM-UHFFFAOYSA-N 392.441 -0.283 0 50 GBAA O=C(CCn1cnnn1)N1C[C@H]2CN(C3Cc4ccccc4C3)C[C@]2(CO)C1 1772811433 TYYLDPDEWRERKM-YLJYHZDGSA-N 382.468 -0.017 0 50 GBAA COc1ccc(C(=O)N[C@H]2C[C@H](C(=O)NCCOCCO)C[C@@H]2O)cc1F 1940195022 JAGDDXXZEWFEQX-QEJZJMRPSA-N 384.404 -0.171 0 50 GBAA Cn1c(=O)c2c(ncn2CC(=O)N2CCN(Cc3ccccc3)CC2)n(C)c1=O 19720165 LJIDGBSOYPFLQY-UHFFFAOYSA-N 396.451 -0.222 0 50 GBAA biogenic CC(=O)N[C@@H](C(=O)N1CCn2nc(CCC(=O)NCCO)cc2C1)C(C)C 91452125 BBIIXYWLHSAKJG-QGZVFWFLSA-N 379.461 -0.573 0 50 GBAA Cn1c(=O)c2c(ncn2CC(=O)N(CCN)CCc2ccccc2)n(C)c1=O 261704368 JXCCPKJANURNOA-UHFFFAOYSA-N 384.440 -0.536 0 50 GBAA CNC(=O)[C@H]1CN(C(=O)C(=O)Nc2cc([C@@H]3CCCOC3)nn2C)CCO1 1322339986 UDUMNKXBLHCQPJ-DGCLKSJQSA-N 379.417 -0.774 0 50 GBAA O=C(c1ccc(=O)[nH]c1)N1CCN(Cc2ccncc2)[C@@H]2CS(=O)(=O)C[C@@H]21 72424645 BTXHGVPHVGPREP-CVEARBPZSA-N 388.449 -0.107 0 50 GBAA Cn1ncc(N2CCN(C(=O)[C@@H](c3ccccc3)n3cnnn3)CC2)cc1=O 219370307 PRLRZOKPPRNISV-QGZVFWFLSA-N 380.412 -0.295 0 50 GBAA CCNC(=O)NCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O 526061654 CACMCLIHCDTJHL-RTOGKPCTSA-N 397.461 -0.920 0 50 GBAA CC[C@@H](O)CNC(=O)c1cn2c(n1)CCN(C(=O)Cc1c(O)n[nH]c1C)CC2 1875242105 NSCYMOHOBXTMIE-GFCCVEGCSA-N 390.444 -0.252 0 50 GBAA COC(=O)c1cc(C(=O)OC)n(CCN2C[C@@H]3OCCC(=O)N(C)[C@H]3C2)n1 1875251385 DQSVPNQPFRLKAW-KBPBESRZSA-N 380.401 -0.612 0 50 GBAA CN(C)c1nc(N2CCCN(S(=O)(=O)N3CCOCC3)CC2)ncc1F 1772711205 WMUNIYYLJSMMMU-UHFFFAOYSA-N 388.469 -0.229 0 50 GBAA CC(=O)N[C@H]1[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](CO)[C@H](O)[C@@H]1O 4282223 QCTHLCFVVACBSA-SOVHRIKKSA-N 379.365 -0.576 0 50 GBAA in-vitro Cc1ccc(CN2CCN(C(=O)c3c[nH]c(=O)cn3)[C@H]3CS(=O)(=O)C[C@H]32)o1 72435642 SZHGMPUMQQFIRB-CABCVRRESA-N 392.437 -0.205 0 50 GBAA Cc1noc(CN2CCC(CNC(=O)C[C@@H]3C(=O)N(C)C(=O)N3C)CC2)n1 1506403127 WETGAPDVVXPCGE-CYBMUJFWSA-N 378.433 -0.011 0 50 GBAA CN(C)CC(=O)N1CC[C@]2(CN(C(=O)CCc3ccc(O)nn3)CCO2)C1 1857687815 GMXBMPVSJIWROV-GOSISDBHSA-N 377.445 -0.494 0 50 GBAA CNc1ncc(C(=O)N2CCN(C(=O)N(C)C)[C@H]3CS(=O)(=O)C[C@H]32)cn1 211898635 YDCQJQCHJXFNOE-NEPJUHHUSA-N 382.446 -0.877 0 50 GBAA O=C(CCn1cnnn1)N1C[C@H]2CN(C3CSCCSC3)C[C@]2(CO)C1 1772811935 BYRDFRNAPCCKEK-CZUORRHYSA-N 398.558 -0.336 0 50 GBAA CC(=O)N1CS(=O)(=O)C[C@@H]1C(=O)N[C@@H](C)Cn1cc(-c2cncs2)nn1 1875346246 XKYKBGKGGPHQOH-JOYOIKCWSA-N 398.470 -0.491 0 50 GBAA Cn1c(N2CC[C@@H](NCc3ccc4c(c3)oc(=O)n4C)C2)cc(=O)n(C)c1=O 1875397794 OAOMRHWTHYYTTJ-CYBMUJFWSA-N 385.424 -0.103 0 50 GBAA C[C@H]1[C@H](O)[C@@H](O)[C@H]2CN(c3nc4ccccc4o3)C[C@@H]2[C@H]1C(=O)NCCO 2356167801 CMJOIRJZNANZME-CXGUPBIPSA-N 375.425 -0.024 0 50 GBAA O=C(c1nc[nH]n1)N1CCC(N2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1 71760383 OOBVFNAGYMQJJA-CQSZACIVSA-N 376.461 -0.020 0 50 GBAA CN1CCN(C(=O)c2nn(C)c(=O)c3ccccc23)[C@H]2CS(=O)(=O)C[C@H]21 72474229 RATFOQKZCRZWOZ-KGLIPLIRSA-N 376.438 -0.513 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1cccc(-n2cnnc2)c1 1704344698 WALQLCXFGHORKG-ZFWWWQNUSA-N 379.442 -0.097 0 50 GBAA CN(C)S(=O)(=O)N1C[C@H]2CN(Cc3nccn3C)C[C@@]2(CCC(=O)O)C1 1772813385 ZEYPSPSFNHWKDY-CJNGLKHVSA-N 385.490 -0.175 0 50 GBAA COC[C@H](O)CNC(=O)c1cc2c(s1)CCOC21CCN(C(=O)CO)CC1 1857685315 HTSKSWJTMNMNST-GFCCVEGCSA-N 398.481 -0.132 0 50 GBAA CN1CC[C@H](C(=O)NC[C@@]2(C)CN(C(=O)c3cc(C(N)=O)ccn3)CCO2)C1 1875280637 FOKLQOOILTTWMT-LIRRHRJNSA-N 389.456 -0.521 0 50 GBAA Cc1ccc(C(=O)NCC[C@H](O)C(=O)O)cc1S(=O)(=O)N1CCOCC1 2325805586 UNMAYBLZACNODU-ZDUSSCGKSA-N 386.426 -0.419 0 50 GBAA CCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)CN1CC(=O)NC1=O)CC2 92001378 PCTHOAOPZDXWQG-UHFFFAOYSA-N 388.428 -0.426 0 50 GBAA COC(=O)N1CCN(C(=O)c2cnn3cccnc23)[C@@H]2CS(=O)(=O)C[C@@H]21 222504909 LGWLQGFJVMBQBB-NEPJUHHUSA-N 379.398 -0.581 0 50 GBAA CN(C)C(=O)CN1CCC(NC(=O)[C@H]2CC(=O)N(C)[C@@H]2c2ccnn2C)CC1 367780104 PKPUZTLUTZEMCT-KSSFIOAISA-N 390.488 -0.392 0 50 GBAA COCC(=O)N1CCN(C(=O)c2onc3c2CCCC3)[C@H]2CS(=O)(=O)C[C@H]21 426423232 ANAVPBOSVCYLGK-KGLIPLIRSA-N 397.453 -0.350 0 50 GBAA Nc1nc([C@H]2CCOC2)cc(N2CCC(N3CCN(CCO)CC3)CC2)n1 426533801 OOMZWMHZGRFPKO-HNNXBMFYSA-N 376.505 0.141 0 50 GBAA CO[C@@H](Cc1ccc(F)cc1)CS(=O)(=O)N1CCNS(=O)(=O)CC1 1875297847 FYQQLFIEJFKMHE-AWEZNQCLSA-N 380.463 -0.052 0 50 GBAA CCCn1ccnc1CN1CCN(CC(=O)N(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21 77537219 ASYZTKNPTIGDRU-LSDHHAIUSA-N 383.518 -0.336 0 50 GBAA O=C(NC[C@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1)c1ncn[nH]1 299766302 IHJGEIIIWHFQNP-HNNXBMFYSA-N 376.461 -0.116 0 50 GBAA CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)CC 25724383 ZEZGJKSEBRELAS-QMVSFRDZSA-N 383.445 -0.114 0 50 GBAA NC(=O)NCC(=O)N1CCc2ccc(S(=O)(=O)N3CCOCC3)cc2C1 77520488 FYVCYYJOIZMIFQ-UHFFFAOYSA-N 382.442 -0.740 0 50 GBAA CC(=O)N[C@@H]1[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](CO)[C@@H](O)[C@@H]1O 106041664 QCTHLCFVVACBSA-REEYDVFISA-N 379.365 -0.576 0 50 GBAA biogenic,in-vitro Cn1nccc1C(NS(=O)(=O)CCCN1CCOCC1)c1ccnn1C 859406019 FZHCIDSLTJBTJK-UHFFFAOYSA-N 382.490 -0.115 0 50 GBAA Cn1cnc(-c2nnc3n2CCN(C(=O)CCc2cccc4c2B(O)OC4)C3)c1 1776002911 LTLJARAKLYRHDR-UHFFFAOYSA-N 392.228 -0.129 0 50 GBAA O=C(CN1CCOCC1)N[C@H]1C[C@H]2COc3ccccc3S(=O)(=O)N2C1 1857673544 TXIWABFEXOHBRK-KBPBESRZSA-N 381.454 -0.341 0 50 GBAA CC(=O)NCC(=O)N1CC[C@@H](N(C)c2cc(C3CC3)nc(S(C)(=O)=O)n2)C1 1875330682 XUPVCKSOSSJYNI-CYBMUJFWSA-N 395.485 -0.069 0 50 GBAA COC(=O)c1sccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 1071586 UWFOIXUDHSRTNF-UHFFFAOYSA-N 377.382 -0.080 0 50 GBAA Nc1[nH]c(=O)[nH]c(=O)c1-c1c(-c2ccc3c(c2)OCO3)[nH]c2[nH]c(=O)[nH]c(=O)c12 12375216 LUIKQISTHRJSLN-UHFFFAOYSA-N 396.319 -0.434 0 50 GBAA C[C@H](NC(=O)Cn1nnnc1CN1CCc2ccccc2C1)c1n[nH]c(=O)[nH]1 95525025 JZVMYENONSQOBG-NSHDSACASA-N 383.416 -0.480 0 50 GBAA O=C([C@@H]1CNC[C@@H](C(=O)N2CCN(c3cccnc3)CC2)C1)N1CCOCC1 247757027 FAUXNYDJYYJINT-IRXDYDNUSA-N 387.484 -0.185 0 50 GBAA Cc1nc(CCC(=O)N2CCN(C(=O)C3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)n[nH]1 72408312 YOJPFZWLLPDJCN-QWHCGFSZSA-N 381.458 -0.708 0 50 GBAA CCSc1ncc(CN2CC[C@@H](NS(=O)(=O)N(C)C)[C@H](O)C2)cn1 299799337 QZOZENNLZUUOFM-CHWSQXEVSA-N 375.520 -0.080 0 50 GBAA CCOC(=O)[C@H]1CCCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C1 892812 LJOGEPLNFCJNSP-NSHDSACASA-N 377.401 -0.765 0 50 GBAA biogenic COc1ccccc1N1CCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)CC1 2926007 BWOPBGUNDBXYEH-UHFFFAOYSA-N 380.426 -0.109 0 50 GBAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3ccc(C)n3)[C@H]2SC1 17080551 STUBRIDAXDFXEX-SWLSCSKDSA-N 394.409 -0.507 0 50 GBAA COc1ccc(NC(=O)CN2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1 36044346 YUSXSPWOUJREHY-UHFFFAOYSA-N 398.485 -0.172 0 50 GBAA CC(C)(C)N1C[C@]23C=C[C@H](O2)[C@@H](C(=O)N2CCN(CC(N)=O)CC2)[C@@H]3C1=O 77407952 MEAFXYYDRJIFJK-JQZVDIJISA-N 376.457 -0.804 0 50 GBAA COCCc1noc(CN2CCN(C(=O)N(C)C)[C@H]3CS(=O)(=O)C[C@H]32)n1 1073379415 ZZGXQPTXIKKCAX-NEPJUHHUSA-N 387.462 -0.777 0 50 GBAA CN(Cc1nc2c(n1C)CCCC2)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O 1875297913 ILGUDJCEWAABFU-UHFFFAOYSA-N 381.458 -0.483 0 50 GBAA O[C@H](COc1cccc(OC[C@@H](O)CN2CCOCC2)c1)CN1CCOCC1 19882325 HEKXJKVSWLBHQG-ROUUACIJSA-N 396.484 -0.170 0 50 GBAA CC(=O)Nc1ccc(S(=O)(=O)N2CCN3C(=O)CN(C)C(=O)[C@@H]3C2)cc1 65398866 NVFKJOFWHSOBRH-AWEZNQCLSA-N 380.426 -0.682 0 50 GBAA O=C(Cn1cccnc1=O)N[C@@H]1C[C@H](C(=O)NCCCc2cccnc2)C[C@H]1O 1940195289 JBXBHLXOGAIZQK-GVDBMIGSSA-N 399.451 -0.357 0 50 GBAA C[C@@H](C(=O)NC1CC1)N1CCN(C(=O)NC[C@@H]2CC(=O)N(C3CC3)C2)CC1 332882886 NOGLRBLIFZBZAB-KBPBESRZSA-N 377.489 -0.008 0 50 GBAA CN(C)CCN1C[C@]2(CCCN(C(=O)c3cc(=O)[nH]c(O)n3)C2)CCC1=O 72410897 UEXWIPOGBVFGNJ-SFHVURJKSA-N 377.445 -0.118 0 50 GBAA COCCNS(=O)(=O)c1ccc2c(c1)CN(C(=O)Cn1cncn1)CC2 77456949 ZDKQMCLYNWRTER-UHFFFAOYSA-N 379.442 -0.212 0 50 GBAA O=C(C1=NN2CCCN=C2N1)N1CCc2nnc(N3CCCOCC3)cc2C1 952891079 VRAVDUNYCWNFMQ-UHFFFAOYSA-N 384.444 -0.434 0 50 GBAA Cn1ncc(C(F)(F)F)c1S(=O)(=O)N1CCC[C@@]2(C1)NC(=O)NC2=O 1475258117 QIARUXVFWGMQHZ-NSHDSACASA-N 381.336 -0.198 0 50 GBAA Cn1ncc2c(N)nc(N3CCC[C@](O)(CN4CCS(=O)(=O)CC4)C3)nc21 1857724984 HZKKHPPIXRVCOM-INIZCTEOSA-N 395.489 -0.993 0 50 GBAA NS(=O)(=O)c1ccc(C(=O)N[C@@H]2C[C@H](C(=O)NC3CCC3)C[C@H]2O)cc1 2100555109 MERFBGZCIPQWGT-NILFDRSVSA-N 381.454 -0.128 0 50 GBAA COCc1noc(CNC(=O)[C@H]2CC[C@@H](NS(C)(=O)=O)[C@H](OC)C2)n1 2356144812 NETLOIDDMSIGQN-HBNTYKKESA-N 376.435 -0.435 0 50 GBAA Nc1nnnn1CC(=O)N1CCC2(CCC(=O)N(C[C@@H]3CCCO3)C2)CC1 91468681 BCJAQTCJOUSKKK-ZDUSSCGKSA-N 377.449 -0.335 0 50 GBAA CCN1CCN(C(=O)c2ccc(Cn3cnnn3)cc2)[C@H]2CS(=O)(=O)C[C@H]21 95506071 MQAKUTJPKQWOGX-CVEARBPZSA-N 390.469 -0.335 0 50 GBAA CN1CC[C@@H]2CN(S(=O)(=O)c3ccc4nc(O)n(C)c(=O)c4c3)C[C@@H]2C1=O 1772815556 VRQUZKKVNVBYPZ-MFKMUULPSA-N 392.437 -0.262 0 50 GBAA Cn1c(N2CC[C@H](NC(=O)Cn3cc4ccccc4n3)C2)cc(=O)n(C)c1=O 1857527142 NHSNBHHNTROWRW-AWEZNQCLSA-N 382.424 -0.171 0 50 GBAA COC1(C(=O)NCCc2cnn[nH]2)CCN(S(=O)(=O)N2CCCC2)CC1 1857697223 KXXQPVAZDONMNR-UHFFFAOYSA-N 386.478 -0.715 0 50 GBAA CN(C)Cc1nc(C(=O)N[C@H]2COC[C@H]2CS(=O)(=O)N(C)C)cs1 1704341262 SBZSABPVTGEDJY-QWRGUYRKSA-N 376.504 -0.159 0 50 GBAA O=C(CN1C(=O)CNC1=O)N1C[C@@H]2OCCC(=O)N(Cc3ccccc3)[C@H]2C1 1857732762 FPKJVLDRJNTJKR-GJZGRUSLSA-N 386.408 -0.433 0 50 GBAA CNC(=O)c1cc(S(=O)(=O)N2C[C@H]3C[C@H](O)[C@H](O)C[C@H]3C2)ccc1OC 72158035 IJBPFQHITPAQEV-AGCIHXOGSA-N 384.454 -0.193 0 50 GBAA Cc1cc(CC(=O)N2CCN(c3ncccn3)[C@@H]3CS(=O)(=O)C[C@@H]32)on1 77484807 NOFXKQJIGBKNKV-UONOGXRCSA-N 377.426 -0.170 0 50 GBAA Cn1c(C(=O)N2CC[C@@]3(C2)C(=O)N(CCO)c2ccccc23)cc(=O)n(C)c1=O 2100482893 FKBBFBOULQJIPG-FQEVSTJZSA-N 398.419 -0.793 0 50 GBAA Cn1cnnc1CCNC(=O)Cn1nnnc1CN1CCc2ccccc2C1 95502261 KCPNOHRNPVVUFU-UHFFFAOYSA-N 381.444 -0.281 0 50 GBAA O=C(O)c1csc(CCNC(=O)N2CCN(c3ncc[nH]c3=O)CC2)n1 426414517 HLGQOQFTGVUZOP-UHFFFAOYSA-N 378.414 -0.001 0 50 GBAA O=C(c1cnn[nH]1)N1CC[C@@]2(C1)CN(S(=O)(=O)C1CCOCC1)CCO2 1857691708 AAPRMBXKRLQASE-OAHLLOKOSA-N 385.446 -0.770 0 50 GBAA O=C1COc2c(Cl)cc(NC(=O)N[C@@H]3CS(=O)(=O)C[C@H]3O)cc2N1 96137918 HWMGNLPIRARJTA-NXEZZACHSA-N 375.790 -0.050 0 50 GBAA CN1CCN(S(=O)(=O)N2CCN(C(=O)CN3CCCCCC3)CC2)CC1 952968056 ANLSUKGGFKGUGW-UHFFFAOYSA-N 387.550 -0.501 0 50 GBAA O=C(CN1C(=O)CNC1=O)N[C@H]1CCOC[C@@H]1Oc1ccc(C(=O)O)cc1 1565515206 YCKVALLJPAIPRP-STQMWFEESA-N 377.353 -0.411 0 50 GBAA O=C(/C=C/c1ccccc1)N[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)Cn1cnnc1 1775982261 IQVDNLMGJJAKFN-WLBISTCBSA-N 389.437 -0.611 0 50 GBAA COC(=O)[C@H]1C[C@H]2CN(C(=O)CN(C)C(N)=O)CC(=O)N2[C@H]1c1ccccc1 1857740690 UXYSBJJAXFYVSB-ZQIUZPCESA-N 388.424 -0.030 0 50 GBAA CN1CCc2ccc(-c3nc(CC(N)=O)nn3[C@@H]3CCS(=O)(=O)C3)nc21 2356165709 GYRWGVQQLQRBTI-LLVKDONJSA-N 376.442 -0.280 0 50 GBAA CN1C[C@@H](NC(=O)Cn2nnnc2[C@H](c2ccccc2)N2CCOCC2)CC1=O 19842333 ATJJBFJCHAVDOW-YJBOKZPZSA-N 399.455 -0.558 0 50 GBAA CN(C)C(=O)N1CCn2nc(CNC(=O)CCN(C)S(C)(=O)=O)cc2C1 91518776 RXLBAYZJBBZVJE-UHFFFAOYSA-N 386.478 -0.722 0 50 GBAA O=C(NC[C@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1)c1cnn[nH]1 299788827 XZMOBBZOPOCCKV-HNNXBMFYSA-N 376.461 -0.116 0 50 GBAA C[C@@H]1CN(S(=O)(=O)C[C@@H]2CCOC2)CCN1S(=O)(=O)C[C@H]1CCOC1 329185367 QDQYLTUWMFRQTG-KFWWJZLASA-N 396.531 -0.275 0 50 GBAA CN(CCC(=O)NCc1nnnn1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 952970718 VETGFFNBWZMBAT-CQSZACIVSA-N 378.458 -0.213 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(c2ncc(F)c(N3CCOCC3)n2)C[C@H]1O 1704347823 HHEFJUJRYXWJCJ-WCQYABFASA-N 389.453 -0.859 0 50 GBAA CCC(CC)C(=O)N[C@H]1CS(=O)(=O)C[C@H]1NC(=O)CCc1ccc(O)nn1 1775978810 INOHJXAWYXKGBE-KGLIPLIRSA-N 398.485 -0.051 0 50 GBAA Cn1c(CN2CCCN(S(=O)(=O)N3CCCC3)CC2)nnc1[C@H]1C[C@H](N)C1 244724282 MRDORKQVWGRWMQ-SHTZXODSSA-N 397.549 -0.132 0 50 GBAA CN1N=C(C(=O)N2CC[C@@H](N(C)Cc3cc(O)nc(N(C)C)n3)C2)CCC1=O 276626680 WVVPKNGWNCNZQL-CYBMUJFWSA-N 389.460 -0.111 0 50 GBAA CCCS(=O)(=O)N1CCCC[C@H]1C(=O)NC[C@@H]1CS(=O)(=O)CCO1 332774970 AZEIMYKRKJCPQN-OLZOCXBDSA-N 382.504 -0.490 0 50 GBAA Cc1nc(O)nc(C)c1CCC(=O)N1C[C@H](CS(=O)(=O)N(C)C)[C@@H](O)C1 1616077339 PFYMTRHHVDCGBG-OCCSQVGLSA-N 386.474 -0.558 0 50 GBAA Cn1c(=O)c2c(nc(SC[C@@H](O)CO)n2Cc2ccccc2)n(C)c1=O 624656 WAINNGNICGKQRM-LBPRGKRZSA-N 376.438 -0.073 0 50 GBAA CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC 3927825 ZEZGJKSEBRELAS-PEDHHIEDSA-N 383.445 -0.114 0 50 GBAA in-vitro CNC(=O)CN(C)Cc1cccc(OC)c1OC[C@H](O)CN1CCOCC1 95506888 TXSSSOZVFXZBNF-MRXNPFEDSA-N 381.473 -0.055 0 50 GBAA CC(C)NC(=O)CNS(=O)(=O)c1cccc(C(=O)NC[C@H]2CCCN2)c1 97532604 DRYDZEHRTVIYPR-CQSZACIVSA-N 382.486 -0.029 0 50 GBAA CN(Cc1cscn1)C(=O)[C@@H]1C[C@@H](O)[C@H](NC(=O)CCS(C)(=O)=O)C1 2100482272 NHECIFSLQUYFRU-CYZMBNFOSA-N 389.499 -0.208 0 50 GBAA CC(C)NC(=O)C(=O)N1CCc2c(nc(-c3ccc(C(N)=O)cc3)[nH]c2=O)C1 67772239 IVASVNUSFSDCNP-UHFFFAOYSA-N 383.408 -0.055 0 50 GBAA CC(C)(C(=O)O)c1cnc(N2CC[C@H](CO)[C@@H](O)C2)nc1N1CCOCC1 96131510 QEGRWFOBTVQCFK-OCCSQVGLSA-N 380.445 -0.145 0 50 GBAA CN(C)C(=O)CN1CC[C@H](NC(=O)CCc2n[nH]c3c2CCCC3)[C@@H](O)C1 1565511591 IKGSGAGYNFUATQ-IRXDYDNUSA-N 377.489 -0.139 0 50 GBAA CNC(=O)[C@H](C)NC(=O)c1cc2c(s1)C1(CCN(C(=O)CN)CC1)OCC2 1857702531 MTPREPYCWFJBJU-NSHDSACASA-N 394.497 -0.039 0 50 GBAA COC1(C(=O)N[C@H](C)Cn2cncn2)CCN(C(=O)[C@@H]2CCC(=O)NC2)CC1 1857728951 GUTVFPQSCOZPRQ-ZIAGYGMSSA-N 392.460 -0.683 0 50 GBAA COc1ccc(S(=O)(=O)N[C@@H]2COC[C@H]2CS(=O)(=O)N(C)C)cc1 1704341022 OFPOEJMPPNOJFJ-SMDDNHRTSA-N 378.472 -0.120 0 50 GBAA CN1C[C@H](C(=O)N2CCO[C@@H]3CN(C(=O)COC4CCCC4)C[C@@H]32)NC1=O 1775997242 YMYHLGSZEZTDAY-QLFBSQMISA-N 380.445 -0.593 0 50 GBAA COc1ccc(C(=O)NCCOCCOCCN)cc1N1CCC(=O)NC1=O 2325899138 QKXZMUBUKPUGGE-UHFFFAOYSA-N 394.428 -0.137 0 50 GBAA Cc1nn(C)cc1C(=O)NCC1CCN(S(=O)(=O)N2CCN(C)CC2)CC1 952967663 CCKNZAJFWGYHHW-UHFFFAOYSA-N 398.533 -0.337 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)Cn1nnc(-c2ccccc2)n1 1875241731 ZMMLPKWRGDSZRZ-UONOGXRCSA-N 394.457 -0.637 0 50 GBAA O=C(c1ccc(F)c(C(=O)N2CCOC[C@@H](O)C2)c1)N1CCOC[C@@H](O)C1 2325762905 YJZHMZQDSNHJIY-KBPBESRZSA-N 382.388 -0.508 0 50 GBAA Cn1cc(S(=O)(=O)N2CC[C@H](c3ccccc3)[C@H](O)C2)c(=O)n(C)c1=O 2356141012 UWQYYKOQDLGUST-ZIAGYGMSSA-N 379.438 -0.377 0 50 GBAA C[C@H](CN1CCOCC1)C(=O)NCc1cc2n(n1)CCN(C(=O)N(C)C)C2 91665688 ZGJSUHUTMVVFOE-CQSZACIVSA-N 378.477 -0.035 0 50 GBAA CC(=O)c1c(C)nn(CC(=O)N[C@H]2CCN(CC(=O)N(C)C)C[C@@H]2O)c1C 1565506695 DKDPXQHFWDDXOK-GJZGRUSLSA-N 379.461 -0.658 0 50 GBAA CN(Cc1cccnc1)C[C@@H](O)C1CCN(C(=O)CN2C(=O)CNC2=O)CC1 1857725755 LKFAAIXZXGNNTM-MRXNPFEDSA-N 389.456 -0.335 0 50 GBAA CCC[C@@H](O)CC(=O)N1C[C@H]2C[C@H]1CN(C(=O)Cn1ccc(O)nc1=O)C2 1875359741 ONTMEYRKBVCDAP-MELADBBJSA-N 378.429 -0.441 0 50 GBAA COCC(=O)N1CCN(C)C[C@H]1C(=O)N1CCOc2ccc(CO)cc2C1 220557602 INGLFJFKTLAKMN-INIZCTEOSA-N 377.441 -0.311 0 50 GBAA COc1cc(C(=O)N(Cc2cn(C)c(=O)n(C)c2=O)[C@@H]2CCNC2)sn1 904918108 LAULPLPSHHWUPV-LLVKDONJSA-N 379.442 -0.447 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1cccc(OCC(N)=O)c1 1704299756 SMIFSRFEOSQFEZ-JSGCOSHPSA-N 385.442 -0.813 0 50 GBAA O=C(COc1ccccc1)N1C[C@H]2CN(C(=O)Cn3cnnn3)C[C@@]2(CO)C1 1772705532 NTPCAPINCXFQLY-KDOFPFPSSA-N 386.412 -0.969 0 50 GBAA COCc1nnc(N2C[C@@H](C(=O)N3CCO[C@]4(CCNC4)C3)CC2=O)s1 1857736041 NEDBWKREFPJTLM-ZBEGNZNMSA-N 381.458 -0.372 0 50 GBAA CC(=O)N[C@@H]1[C@@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 639918 OVPIZHVSWNOZMN-JKJDWNRSSA-N 389.357 -0.794 0 50 GBAA CN1CC(=O)N2CCN(Cc3nc(-c4ccc(C(=O)O)cc4)no3)C[C@@H]2C1=O 67975028 AGNOFCMKFGKRDQ-CYBMUJFWSA-N 385.380 -0.080 0 50 GBAA COCC(=O)N1CCC(C(=O)N2CCN(c3cc(C)nc(N)n3)CC2)CC1 95508702 QQDSUXBYEZSEQH-UHFFFAOYSA-N 376.461 -0.099 0 50 GBAA CC(C)C(=O)N1CCn2nc(CNC(=O)c3c[nH]nc3-n3cnnn3)cc2C1 299777352 MTOKGWDFKRAAPX-UHFFFAOYSA-N 384.404 -0.490 0 50 GBAA Cc1cc2[nH]cc(C(=O)N3C[C@H](C(C)C)[C@@H](NS(C)(=O)=O)C3)c(=O)n2n1 1073339503 TZBMHBCDBHJSNQ-OLZOCXBDSA-N 381.458 -0.023 0 50 GBAA Cc1cccc(C(=O)N[C@H]2CS(=O)(=O)C[C@H]2NC(=O)c2cc(C)n(C)n2)n1 1772813770 SKTKCPNTIGRVSG-LSDHHAIUSA-N 391.453 -0.243 0 50 GBAA Cc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c3c(c(=O)oc2c1)CCC3 1857525464 AAAACIDXVXFWLZ-LXJHJBAVSA-N 378.377 -0.231 0 50 GBAA O=C(CNS(=O)(=O)c1ccc(N2CCCC2=O)cc1)N1CCOCCN1 1875318215 KHERTQLGBAOBAS-UHFFFAOYSA-N 382.442 -0.545 0 50 GBAA CC(=O)OC[C@@H]1O[C@H](N2CNc3c(N)ncnc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 17111252 RQXCQPVVSBQAEB-GXCBOPRBSA-N 395.372 -0.600 0 50 GBAA COCC(=O)NC[C@@H]1[C@@H](c2ccccc2)[C@]12CN(CCS(C)(=O)=O)C[C@@H]2O 2100478163 WHTWUZJJVAGGQP-UKBAYJJMSA-N 396.509 -0.130 0 50 GBAA Cc1nc(N2CCN(C)CC2)ncc1C(=O)N1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1 71439617 IQMHHYOPICPFTQ-FSDCSDTHSA-N 375.473 -0.259 0 50 GBAA COCCN1C[C@@]2(CCCN(C(=O)Cc3cc(=O)[nH]nc3O)C2)CCC1=O 95522970 KSUDAONAASVOGC-SFHVURJKSA-N 378.429 -0.104 0 50 GBAA COCCn1ccnc1CN1C[C@H]2CN(C(=O)c3nonc3C)C[C@]2(CO)C1 1772816480 RSSWLYDOKIAYMI-KSSFIOAISA-N 390.444 -0.213 0 50 GBAA NC(=O)CN1C[C@@H]2COC[C@]2(C(=O)NCCc2noc(C3CCCC3)n2)C1 1857682032 GOXJQMIUWYUFPZ-FZKQIMNGSA-N 377.445 -0.180 0 50 GBAA Cn1cc([C@H]2[C@H](CN3CCCCC3)OCCN2C(=O)C2(CO)CNC2)cn1 1857720358 QICHGPBFRUNBRJ-IRXDYDNUSA-N 377.489 -0.244 0 50 GBAA Cn1cc(N2CCN(CC(=O)N3CCC[C@@H]4CNCC[C@H]43)S2(=O)=O)cn1 2325787488 CBWPUUABJZHQIL-UKRRQHHQSA-N 382.490 -0.613 0 50 GBAA CC[C@@H]1C(=O)NCCN1C(=O)c1ccc2c(c1)CN([C@@H]1CCC(=O)NC1=O)C2=O 2325886872 MIUHJZVYVWNAGK-HUUCEWRRSA-N 398.419 -0.202 0 50 GBAA Cn1nnnc1[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)CCO1 2356140256 ASKWUINTENMUBM-ZDUSSCGKSA-N 393.429 -0.837 0 50 GBAA CC(=O)OC[C@@H]1O[C@H](n2cnc3c(=O)[nH]cnc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 16321745 SFEQTFDQPJQUJM-GXCBOPRBSA-N 394.340 -0.557 0 50 GBAA biogenic Cn1ncc2c(N3CCN4C(=O)CNC(=O)[C@H]4C3)nc(-c3cccnc3)nc21 72145303 XLKPGIVFDCVQQA-CYBMUJFWSA-N 378.396 -0.428 0 50 GBAA COC[C@@H](C)NS(=O)(=O)c1cccc(C(=O)NCCS(C)(=O)=O)c1 215390537 SKDZKFUOGYMBED-LLVKDONJSA-N 378.472 -0.226 0 50 GBAA O=C(CS(=O)(=O)C[C@H](O)CO)NCCOc1cccc(C(F)(F)F)c1 268605219 HGOCYUJKCRZWQZ-LLVKDONJSA-N 385.360 -0.032 0 50 GBAA CCNC(=O)CN1CCN(c2cc([C@H]3CCOC3)nc(NCCO)n2)CC1 426486039 VDAYRDAUZCPRLX-AWEZNQCLSA-N 378.477 -0.357 0 50 GBAA CO[C@@H]1C[C@@H](C(=O)NCCn2ccnn2)CC[C@H]1N=c1ncnc2[nH][nH]cc1-2 2100555184 MUIIOEXHUFCWPV-IACUBPJLSA-N 385.432 -0.270 0 50 GBAA CO[C@@H]1CC[C@H](C(=O)N2CCOCC2)C[C@H]1N=c1[nH]c(=N)[nH]c2[nH]cnc12 2356139866 KJKKFTVXFNIXHV-QJPTWQEYSA-N 375.433 -0.358 0 50 GBAA O=C(CCCn1ccnc1)N1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21 95525864 YWJDRRRVNKBZIG-LSDHHAIUSA-N 390.469 -0.032 0 50 GBAA Cc1ccc(S(=O)(=O)NCCCNS(=O)(=O)N2CCN(C)CC2)cc1 670469200 LXDYMBQPYICGPE-UHFFFAOYSA-N 390.531 -0.255 0 50 GBAA COc1ccnc(N2CCC(CNC(=O)CN3C(=O)CN(C)C3=O)CC2)n1 824835663 AKMPTLIJSPDGPQ-UHFFFAOYSA-N 376.417 -0.288 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)CN2CCc3ccccc3C2)C[C@@H]1O 1857722225 RVGWFGAJBLFRRQ-IRXDYDNUSA-N 381.498 -0.245 0 50 GBAA O=C1NCC2(CN(C(=O)[C@@H]3C[C@@H](O)[C@H](NC(=O)c4ccc5cc[nH]c5c4)C3)C2)N1 1940196183 QDNSOUBTKZVRBV-NUEKZKHPSA-N 397.435 -0.069 0 50 GBAA Cn1ccnc1C(=O)N[C@H]1C[C@H](C(=O)NCc2nnc3ccccn23)C[C@@H]1O 2100545306 OAECXZIPLNFQKF-AVGNSLFASA-N 383.412 -0.352 0 50 GBAA Cn1cc(Br)c(S(=O)(=O)NCCN2CCCS2(=O)=O)n1 2325791776 UQDUNFPEBBKNTE-UHFFFAOYSA-N 387.281 -0.504 0 50 GBAA Cn1c(=O)oc2cc(S(=O)(=O)N3CC[C@@]45OCCN4C(=O)C[C@@H]35)ccc21 1857711522 DXTCYTCPCYYFLH-CJNGLKHVSA-N 379.394 -0.147 0 50 GBAA CCN=S1(=O)CCC2(CC1)CN(C(=O)CN1CCN(C)C(=O)C1)CCO2 1875395867 OCBDDWXIGIMGFL-UHFFFAOYSA-N 386.518 -0.360 0 50 GBAA O=C(N[C@H]1CCS(=O)(=O)C1)c1cccc(S(=O)(=O)N2CCOCC2)c1 4197230 BDRGEBJPAJOTDX-ZDUSSCGKSA-N 388.467 -0.376 0 50 GBAA CSc1ncc(CNC(=O)[C@H]2CNC[C@H](C(=O)N3CCOCC3)C2)n1C 91621020 AVJGPTQKOLALFU-CHWSQXEVSA-N 381.502 -0.157 0 50 GBAA CNC(=O)[C@@H]1C[C@@H](NC(=O)CSc2nncn2C)CN1c1ncccn1 96149707 ZEMVNQUGOIKLHH-MNOVXSKESA-N 376.446 -0.793 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1ccc(-n2cnnc2)cc1 1704299849 LGRNERQMWKJADU-ZFWWWQNUSA-N 379.442 -0.097 0 50 GBAA CC(=O)N1CSC[C@@H]1C(=O)N1CCC[C@@H]1CNC(=O)c1nsnc1O 1875345614 DFJZOBQZLSJZGL-NXEZZACHSA-N 385.471 -0.114 0 50 GBAA COCCN=c1[nH]c2cc(C(=O)N3C[C@H]4COC[C@@H](C3)C(=O)N4)ccc2n1C 1875246814 NNALHHGRFLOBMN-KGLIPLIRSA-N 387.440 -0.360 0 50 GBAA Cc1cc(C(=O)N2CCN(CCC(=O)O)[C@@H]3CS(=O)(=O)C[C@@H]32)nc(C)n1 92107538 UOXQXQKGOUHKEZ-KGLIPLIRSA-N 382.442 -0.508 0 50 GBAA NS(=O)(=O)NC[C@@H]1CCCCN1C(=O)Cc1cnn(-c2ccccc2)n1 854842166 SUUUYHQKMBCSGP-HNNXBMFYSA-N 378.458 -0.016 0 50 GBAA Cc1ccc(CN2C[C@H]3CN(C(=O)CN4C(=O)CNC4=O)C[C@]3(CO)C2)s1 1772805199 HLXLMPRIKIIKMS-UGSOOPFHSA-N 392.481 -0.139 0 50 GBAA CCOC(=O)Cc1[nH][nH]c(=O)c1[C@H](CC(N)=O)c1ccc(OCC(N)=O)cc1 218255577 LFTVLGSQNFKCIN-GFCCVEGCSA-N 390.396 -0.320 0 50 GBAA COc1nc(C(=O)NS(=O)(=O)CC[C@H]2NC(=O)NC2=O)cc2ccccc12 253424573 HYJJBRGPMGZSMS-LLVKDONJSA-N 392.393 -0.099 0 50 GBAA CN(CC(=O)O)C[C@H]1CN(C(=O)CCN2C(=O)c3ccccc3C2=O)CCO1 262892877 HBBJYOQBOHLXJJ-ZDUSSCGKSA-N 389.408 -0.084 0 50 GBAA Cc1nc(N(C)C)nc(N2CCO[C@@](C)(CNC(=O)C[C@H]3CCNC3=O)C2)n1 1775991393 KFBSIRRYFUTETN-ACJLOTCBSA-N 391.476 -0.516 0 50 GBAA COCC(=O)N[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3cc(C)nc(C)n3)C[C@@H]12 1857704043 BFHFCHRKJLNWIW-YUTCNCBUSA-N 382.442 -0.906 0 50 GBAA COC(=O)c1cn(-c2ccc(N(C)CCO)c(C(N)=O)c2)cc2c(=O)[nH]nc1-2 253397006 BIRKYKYVQQIQOJ-UHFFFAOYSA-N 385.380 -0.021 0 50 GBAA COc1ccc(CC(=O)N2C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C2)cc1OC 1704356617 HRXCVVIAWKGBFI-UONOGXRCSA-N 386.470 -0.043 0 50 GBAA O=C(Cn1ccnn1)NC[C@@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1 299786200 WFTGPKDERPKEPH-QGZVFWFLSA-N 390.488 -0.256 0 50 GBAA O=C(CN1CCCNC1=O)N[C@@]12CCC[C@H]1N(c1nccn3nnnc13)CC2 1775991770 MTBVUXLVRLZFNJ-SJKOYZFVSA-N 385.432 -0.448 0 50 GBAA CCn1cc(C(=O)N[C@@H]2C[C@H](C(=O)NCCCN3CCOCC3)C[C@H]2O)cn1 1940197934 CHEFRFSEZIDVIS-USXIJHARSA-N 393.488 -0.389 0 50 GBAA Cc1noc(C)c1CC(=O)N1CCN(C(=O)N(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21 77536944 OPODZJAOZDZHED-UONOGXRCSA-N 384.458 -0.175 0 50 GBAA COc1ccc([C@@H](C(=O)O)N2CCN(C(=O)c3ncn[nH]3)CC2)c(OC)n1 95392892 FKDPFVXNFAQCTC-LBPRGKRZSA-N 376.373 -0.199 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2ccccc2N2CCOCC2)C[C@@H]1O 1529134314 VBXCTJMNRLTZAP-YOEHRIQHSA-N 397.497 -0.153 0 50 GBAA N=c1[nH]c(C(=O)N[C@@H]2C[C@H](C(=O)N3CCc4nocc4C3)C[C@H]2O)cs1 2100541025 TXDMRZSBDSSIOR-RLCGTCKNSA-N 377.426 -0.002 0 50 GBAA O=C(C[C@@H]1CNC[C@H]1O)NCc1ccc(CN2CCS(=O)(=O)CC2)cc1 2325795873 BWGKGSYLNDCBFT-IAGOWNOFSA-N 381.498 -0.496 0 50 GBAA CN(C)CCNC(=O)NCc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2 2325896428 YJPGWLDVDMXIQE-HNNXBMFYSA-N 387.440 -0.192 0 50 GBAA CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC)CC1 12532027 PZEVROKJRSHXFB-UHFFFAOYSA-N 378.433 -0.272 0 50 GBAA COc1cccc(CN2C[C@]34C=C[C@H](O3)[C@H](C(=O)N3CCNC(=O)C3)[C@@H]4C2=O)c1 77379312 RIINPDOKDKKZBW-JWVYWZTKSA-N 397.431 -0.064 0 50 GBAA N[C@H]1CCN(C(=O)c2ccc(S(=O)(=O)NCCCn3cnnc3)cc2)C1 91914506 TZTLZVBJUJHRJG-AWEZNQCLSA-N 378.458 -0.180 0 50 GBAA COc1cnc(C)cc1C(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1 1857678450 GKCUAOOPFBPOAP-UHFFFAOYSA-N 384.458 -0.267 0 50 GBAA Cn1c(O)nnc1CCNC(=O)[C@H]1OCC(=O)N(C2CC2)[C@@H]1c1cccnc1 2356140499 LGGMRSLMATUVSC-CVEARBPZSA-N 386.412 -0.295 0 50 GBAA CCN(Cc1ccncc1)C(=O)[C@H]1CC[C@@H](O)[C@H](NC(=O)CNC(N)=O)C1 2356156681 MJCAOOYESLPOMV-RRFJBIMHSA-N 377.445 -0.256 0 50 GBAA Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1 811839 ISAJIFHVISDPLX-UHFFFAOYSA-N 389.499 -0.122 0 50 GBAA CCCSCC(=O)N1CCN(CC(=O)N(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21 77471810 CWLLSRJRZXMHJT-OLZOCXBDSA-N 377.532 -0.472 0 50 GBAA CN1CCN(C(=O)[C@@H]2CN(CC3(O)CCC3)C[C@H]2c2cnn(C)c2)CC1=O 952852720 OIOIELQUEXXNBP-JKSUJKDBSA-N 375.473 -0.349 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)Cn1c(=O)oc2ccccc21 1704336228 HUWCEIHARZXBDO-RYUDHWBXSA-N 383.426 -0.383 0 50 GBAA Cc1cc(CNC(=O)[C@@]23CCCN(S(=O)(=O)N(C)C)[C@H]2CN(C)CC3)n[nH]1 1857683313 VDJIYMDWCWIEIZ-DOTOQJQBSA-N 398.533 -0.073 0 50 GBAA COc1cn(C)c(C(=O)N[C@H]2CC(=O)N(CCN3CCOCC3)C2)cc1=O 2325773423 WIJDUYHIDYBANG-ZDUSSCGKSA-N 378.429 -0.943 0 50 GBAA COc1ccc(C2=NN(CCO)c3nc4c(c(=O)n(C)c(=O)n4C)n3C2)cc1 4623721 MVKYNHDDKQCYJX-UHFFFAOYSA-N 384.396 -0.341 0 50 GBAA COCc1nc(N2CCN(S(=O)(=O)N(C)C)CC2)cc([C@H]2C[C@@H](N)C2)n1 244691922 JLJILRNBXDIRPD-BETUJISGSA-N 384.506 -0.244 0 50 GBAA COC(=O)[C@H]1C(c2ccccc2)[C@H](C(=O)OC)S(=O)(=O)CS1(=O)=O 638475 LTCSYAOAYYRGCB-VXGBXAGGSA-N 376.408 -0.346 0 50 GBAA CN1CC2(CCN(C(=O)c3cn(CCN4CCNCC4)nn3)CC2)OC1=O 77504309 IKFAMHAXDQRQOV-UHFFFAOYSA-N 377.449 -0.760 0 50 GBAA COc1cccc(CNC(=O)CN2C(=O)NC3(CCS(=O)(=O)CC3)C2=O)c1 169779311 KVNLRHJWZFYGDA-UHFFFAOYSA-N 395.437 -0.189 0 50 GBAA CN(C)Cc1nnc([C@H]2C[C@@H](NC(=O)Cc3cnc(O)n(C)c3=O)C2)n1C 253535771 PQDIWWRTAZDBOC-KLPPZKSPSA-N 375.433 -0.719 0 50 GBAA CN1CCN(C(=O)[C@@H]2CN(Cc3nc(=O)n(C)[nH]3)C[C@H]2C(F)(F)F)CC1 888103379 WMIJMAQYCXPIJV-GHMZBOCLSA-N 376.383 -0.507 0 50 GBAA Cn1cc(S(=O)(=O)N2CCN(CN3C(=O)c4ccccc4C3=O)CC2)cn1 20613981 HRNXQDOCWIFONB-UHFFFAOYSA-N 389.437 -0.020 0 50 GBAA O=C(CCCn1nnc(-c2ccc(F)cc2)n1)N[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12 1875246582 RTTMISVODLZGRL-SJXGUFTOSA-N 377.376 -0.097 0 50 GBAA O=C(NCc1ncc[nH]1)[C@H]1CC[C@H]2OCCN(C(=O)CN3CCOC3=O)[C@@H]2C1 2100555563 XDSVIXATXVTHRA-BFHYXJOUSA-N 391.428 -0.126 0 50 GBAA CNS(=O)(=O)c1ccc(CN2C[C@H]3CN(CCO)C[C@@]3(C(=O)O)C2)cc1 96140796 MAGYNTTZNFSAHO-RHSMWYFYSA-N 383.470 -0.595 0 50 GBAA COc1ccc(S(=O)(=O)N2C[C@@H](C)[C@H](CO)C2)cc1[C@]1(C)NC(=O)NC1=O 275361810 VRJNDLUNNRURJM-RLFDGXBXSA-N 397.453 -0.001 0 50 GBAA C[C@@H](NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)c1nncn1C 825647747 MUCLPEGZDBBXCB-SECBINFHSA-N 378.414 -0.595 0 50 GBAA CC1=NO[C@@](C)(C(=O)N2CCCN(C(=O)CN3C(=O)CN(C)C3=O)CC2)C1 1772704965 JLGFCFJASLZNDN-QGZVFWFLSA-N 379.417 -0.504 0 50 GBAA N=c1[nH]c(CCC(=O)N2CC[C@H](O)[C@H](NC(=O)CN3CCOC3=O)C2)cs1 1857709473 ZIQSOLJRSFWJEV-NEPJUHHUSA-N 397.457 -0.982 0 50 GBAA COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)C1=NNC(=O)CC1)CC2 95501775 SELIICVSJXZSRO-UHFFFAOYSA-N 388.428 -0.476 0 50 GBAA Cc1nnnn1-c1ccc(NC(=O)N[C@@H]2C[C@H]3C(=O)N(C)CC(=O)N3C2)cc1 96148226 LZIJBNFDCMDCGL-OCCSQVGLSA-N 384.400 -0.466 0 50 GBAA CS(=O)(=O)N1CCN(C(=O)CC[C@H]2NC(=O)N(c3ccccc3)C2=O)CC1 409413904 GDTJLXIRTNCLAK-CQSZACIVSA-N 394.453 -0.005 0 50 GBAA NC(=O)CN1C[C@H]2CN(C(=O)CCn3cnnn3)C[C@]2(CCc2ccccc2)C1 1772711939 YXTDFOFVKBGRQE-PXNSSMCTSA-N 397.483 -0.058 0 50 GBAA Cc1nc2c(C(=O)N[C@H]3COC[C@H]3CS(=O)(=O)N(C)C)ccnc2n1C 2100545452 VTIBHDVTRQRECL-AAEUAGOBSA-N 381.458 -0.087 0 50 GBAA O=C(C[C@H]1NC(=O)N(c2ccc(F)cc2)C1=O)N1CCNS(=O)(=O)CC1 1875317998 JGFZESHQIQUHCZ-GFCCVEGCSA-N 384.389 -0.598 0 50 GBAA Cn1c(C(=O)N2CCc3nc(-c4cccnc4)nn3CC2)cc(=O)n(C)c1=O 2356165972 RTTTVPYLROAUHS-UHFFFAOYSA-N 381.396 -0.564 0 50 GBAA Cn1c(=O)c2c(nc(SC[C@H](O)CO)n2Cc2ccccc2)n(C)c1=O 624654 WAINNGNICGKQRM-GFCCVEGCSA-N 376.438 -0.073 0 50 GBAA O=C(NCc1n[nH]c(=O)[nH]1)Nc1cccc(OCC(=O)N2CCOCC2)c1 96130512 LITZSXAXRDPQOS-UHFFFAOYSA-N 376.373 -0.343 0 50 GBAA O=C(O)[C@H](c1ccccc1)N1CC[C@H](NS(=O)(=O)N2CCOCC2)C1=O 473456082 YWRKMVLWDZPCLF-KBPBESRZSA-N 383.426 -0.420 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2ccc(-n3cnnc3)cc2)C[C@H]1O 1529144245 UYVVKOKXOJAIKL-DZGCQCFKSA-N 379.442 -0.408 0 50 GBAA COc1ccc(CC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2NC(=O)c2cc[nH]n2)cc1 1772805123 HTLDZHJWJKJCAM-HUUCEWRRSA-N 392.437 -0.327 0 50 GBAA CC(=O)N1CS(=O)(=O)C[C@H]1C(=O)N[C@H](C)Cn1cc(-c2cncs2)nn1 1875346247 XKYKBGKGGPHQOH-SKDRFNHKSA-N 398.470 -0.491 0 50 GBAA C[C@H](O)[C@H]1NC(=O)[C@H]2CN(Cc3cnn(-c4cccc(F)c4)c3)CCN2C1=O 14531197 QUSQRSGWPBQGJX-JCURWCKSSA-N 387.415 -0.097 0 50 GBAA COCCNC(=O)[C@H]1CCCN(C2CCN(C(=O)Cn3cncn3)CC2)C1 71479669 OTTKGEYAKYAOGU-HNNXBMFYSA-N 378.477 -0.256 0 50 GBAA CNc1ncc(C(=O)N2CCN(C(=O)N(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)cn1 77355230 YDCQJQCHJXFNOE-NWDGAFQWSA-N 382.446 -0.877 0 50 GBAA CN(C)c1ccccc1C(=O)N1CCN(CC(=O)O)[C@@H]2CS(=O)(=O)C[C@@H]21 77387993 YDMZUSGMJSGSFU-CABCVRRESA-N 381.454 -0.239 0 50 GBAA CC(C)OCC(=O)N1CCN(C(=O)c2ccccn2)[C@H]2CS(=O)(=O)C[C@H]21 216871471 WHBHRNPNGKVGLP-CABCVRRESA-N 381.454 -0.043 0 50 GBAA O=S1(=O)CC[C@@H](CCS(=O)(=O)NCc2cccnc2-n2cncn2)C1 1857695208 ZMQWMWCECHYOGZ-LBPRGKRZSA-N 385.471 -0.094 0 50 GBAA CN1CCN(S(=O)(=O)N[C@@H]2C[C@@H](Cn3cc(Cl)cn3)C[C@H]2O)CC1 1875399257 UBWNOUASVBKJMN-MRVWCRGKSA-N 377.898 -0.242 0 50 GBAA CCc1cc(C(=O)N2CCN(Cc3c[nH]cn3)[C@@H]3CS(=O)(=O)C[C@@H]32)n(C)n1 82097121 ZLNYKZQBBSTQQY-CVEARBPZSA-N 392.485 -0.171 0 50 GBAA CC(C)c1noc(CCNC(=O)[C@H]2CNC[C@@H](C(=O)N3CCOCC3)C2)n1 96165815 CMXIXOPOCXZBFY-KGLIPLIRSA-N 379.461 -0.064 0 50 GBAA CS(=O)(=O)N1CCN(C(=O)CC[C@@H]2NC(=O)N(c3ccccc3)C2=O)CC1 253402207 GDTJLXIRTNCLAK-AWEZNQCLSA-N 394.453 -0.005 0 50 GBAA C[C@@]1(NC(=O)Cc2cccnc2)CCOC2(CCN(CC(N)=O)CC2)[C@H]1O 1772708824 KNMWSUWGVWUAOY-ZWKOTPCHSA-N 376.457 -0.400 0 50 GBAA COCC(=O)N1CCCNC(=O)c2ncccc2OCCNC(=O)CCC1 1857710895 WHJVEYIZPJFIJS-UHFFFAOYSA-N 378.429 -0.035 0 50 GBAA O=C(CCn1cnnn1)N[C@@H]1C[C@H](C(=O)NCCc2nccs2)C[C@H]1O 1875246263 DAEGLPDVMPZFFV-QJPTWQEYSA-N 379.446 -0.866 0 50 GBAA Cc1c(S(=O)(=O)N2CCC[C@H](C(=O)NCCN3CCOCC3)C2)cnn1C 20045898 FQKMDFRXYNXZFK-HNNXBMFYSA-N 399.517 -0.422 0 50 GBAA COCCNC(=O)c1ccc2c(c1)N(C)[C@@H](CC(=O)N1CCNC(=O)C1)CO2 71747225 JZFRNVSYPQNXDZ-AWEZNQCLSA-N 390.440 -0.392 0 50 GBAA CNC(=O)CN(C)Cc1cccc(OC)c1OC[C@@H](O)CN1CCOCC1 95506889 TXSSSOZVFXZBNF-INIZCTEOSA-N 381.473 -0.055 0 50 GBAA CC(C)Cc1noc(CN(C)C(=O)Cn2nnnc2CN2CCOCC2)n1 95525215 DLINOERRDUGZPF-UHFFFAOYSA-N 378.437 -0.255 0 50 GBAA C[C@H]1CN(C(=O)[C@@H](C)S(C)(=O)=O)C[C@@H](C)N1C(=O)[C@H](C)S(C)(=O)=O 408282417 WOGUEZNHRRQLOP-KXNHARMFSA-N 382.504 -0.700 0 50 GBAA CC(C)(C)c1cc(CN2C[C@H]3CN(C(=O)Cn4cnnn4)C[C@]3(CO)C2)[nH]n1 1772809318 SORPKDLKHZBLDU-UGSOOPFHSA-N 388.476 -0.353 0 50 GBAA CCc1nnsc1C(=O)N1CCO[C@H](CN(CC(=O)O)S(C)(=O)=O)C1 435710396 UQCXECZUFGAJHF-VIFPVBQESA-N 392.459 -0.712 0 50 GBAA CS(=O)(=O)N1CC[C@@H]1c1nnc(N2CCNC(=O)C2)n1Cc1ccccc1 952895637 ZBSGJUHBPYAYTN-CQSZACIVSA-N 390.469 -0.031 0 50 GBAA CN(C)S(=O)(=O)CCCN1C[C@H]2CN(Cc3nccn3C)C[C@@]2(CO)C1 1772805817 TTZSOYBKFPRZRT-DOTOQJQBSA-N 385.534 -0.572 0 50 GBAA O=C1NCCN(Cc2ccc(Cl)c(F)c2)[C@@H]1CC(=O)N(CCO)CCO 72152959 LTNWLJFNMNEXQD-OAHLLOKOSA-N 387.839 -0.017 0 50 GBAA Cn1cnc(C(=O)N2C[C@H]3CN(c4nnnn4-c4ccccc4)C[C@@]3(CO)C2)c1 1772814129 LGLLLNAOTKDNEM-IFXJQAMLSA-N 394.439 -0.033 0 50 GBAA CCC[C@@]1(CO)CN(C(=O)CN2CCN(c3ncccn3)CC2)CC[C@@H]1O 1857724441 DTTQDETUUAKDGV-LPHOPBHVSA-N 377.489 -0.029 0 50 GBAA NC(=O)c1cn([C@@H]2COC[C@H]2CN2C(=O)NC[C@@H](Cc3ccccc3)C2=O)nn1 1875320274 NRTLAMYKCXEGFS-IIAWOOMASA-N 398.423 -0.025 0 50 GBAA C[C@@H](C(=O)NCCc1nnc2c(=O)n(C)ccn12)n1cnc2c(N)ncnc21 1875344081 DCSBZRZHPFZOEO-VIFPVBQESA-N 382.388 -0.930 0 50 GBAA Cc1ncsc1CCNC(=O)[C@@H]1C[C@H](O)[C@@H](NC(=O)Cn2cnnn2)C1 1940195319 LNGHDOUVBSFTJQ-SRVKXCTJSA-N 379.446 -0.947 0 50 GBAA CCOc1ncccc1C(=O)N[C@@H]1C[C@H](C(=O)NCCn2cncn2)C[C@H]1O 1940197241 BSELRVDRYSLJEK-NWANDNLSSA-N 388.428 -0.243 0 50 GBAA CS(=O)(=O)NCCC(=O)N1CC[C@@H](O)[C@](Cc2ccccc2)(C(=O)O)C1 2356143303 BVNRAZDEJGTQRJ-RHSMWYFYSA-N 384.454 -0.167 0 50 GBAA CSCC[C@H](NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C(N)=O 4761985 VNCCVSLHWBKACD-ZDUSSCGKSA-N 396.469 -0.248 0 50 GBAA COCc1cc(CN2CCN3C(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H]3C2)ccc1OC 14755891 DJRZRESBWMUOQM-IXDOHACOSA-N 389.452 -0.170 0 50 GBAA Cc1csc(CNC(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)n1 45355591 QCXULDCHWFHSFR-UHFFFAOYSA-N 389.503 -0.144 0 50 GBAA CCN([C@H]1COC[C@@H]1O)S(=O)(=O)c1cccc(C(=O)N2CCNCC2)c1 97272367 FZULIHHDBZLMEL-HOTGVXAUSA-N 383.470 -0.498 0 50 GBAA O=C1CN(CC(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(C(=O)O)cc2)CCN1 222349314 AVFHCIOIOMBWDL-HUUCEWRRSA-N 377.397 -0.531 0 50 GBAA C[C@H]1CN=C(N2CCN(C(=O)[C@@](C)(O)CN3C(=O)NC(C)(C)C3=O)CC2)S1 1875262083 DOITWJUBDUXWAG-GTNSWQLSSA-N 397.501 -0.297 0 50 GBAA CCN1CCN(CCN2CC3(CCN(C(=O)C4(N)CC4)CC3)OC2=O)CC1 77285830 KCNVYZYZCNXLEA-UHFFFAOYSA-N 379.505 -0.071 0 50 GBAA NC1CCN(S(=O)(=O)c2cccc(C(=O)NC[C@H]3COCCO3)c2)CC1 95362039 LKKFUCXXEHZKQA-HNNXBMFYSA-N 383.470 -0.056 0 50 GBAA COCC(=O)N1CC[C@]2(O)CCN(CC(=O)Nc3cn(C)nc3C)C[C@@H]2C1 95376241 GJHBSUDKNUTPGO-RDTXWAMCSA-N 379.461 -0.401 0 50 GBAA COCCn1ccnc1CN1C[C@@H]2CN(C(=O)c3nonc3C)C[C@@]2(CO)C1 1772816482 RSSWLYDOKIAYMI-RDTXWAMCSA-N 390.444 -0.213 0 50 GBAA CC(=O)NCC(=O)NCC[C@H]1COCCN1C(=O)Cc1cn2ccsc2n1 1857676076 CDSFSDJERIYXBQ-AWEZNQCLSA-N 393.469 -0.192 0 50 GBAA O=C(N[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3cnccn3)C[C@@H]12)c1ccoc1 1857687100 KRJCPJIBZAUYDJ-YUTCNCBUSA-N 376.394 -0.263 0 50 GBAA O=C1CC[C@@H](N2Cc3cc(C(=O)N=c4cc(C(=O)O)[nH][nH]4)ccc3C2=O)C(=O)N1 2325896164 SFEBCBAKNJZNQG-GFCCVEGCSA-N 397.347 -0.457 0 50 GBAA CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 15206619 LPTITAGPBXDDGR-AALSBFMBSA-N 390.341 -0.367 0 50 GBAA Cn1c(CN2CCOCC2)nnc1C1CCN(C(=O)Cn2cnnn2)CC1 96140781 HEHWKKCFJYLEIV-UHFFFAOYSA-N 375.437 -0.960 0 50 GBAA CC(C)C1=NO[C@H](C(=O)N2CCCN(C(=O)CCCS(N)(=O)=O)CC2)C1 1529151254 JETMZUMOZRFWQW-AWEZNQCLSA-N 388.490 -0.083 0 50 GBAA Cc1cc(C[C@@H]2CN(c3cncc(C(=O)N4CCN(C)CC4)n3)C[C@@H]2O)n[nH]1 1704345229 UATKAHDIMBIOCC-PBHICJAKSA-N 385.472 -0.064 0 50 GBAA Cc1cc(=O)n(CCN2C[C@@H]3COC[C@]3(C(=O)N3CCC(O)CC3)C2)c(O)n1 1857698701 DXGVXFLABYMGMU-AUUYWEPGSA-N 392.456 -0.811 0 50 GBAA Cn1c(C(=O)N2CC[C@H](N3CCOCC3)[C@H](CCCO)C2)cc(=O)n(C)c1=O 95384344 HAYRTRSGHUPULV-CABCVRRESA-N 394.472 -0.981 0 50 GBAA COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)c1cnc[nH]c1=O)CC2 95517362 YSAOWPHCAURIGY-UHFFFAOYSA-N 386.412 -0.344 0 50 GBAA O=C1NC(=O)C2(CCN(c3ncnc4c3ncn4CC3(CO)COC3)CC2)N1 828694402 QIOLMFOMZZLRDA-UHFFFAOYSA-N 387.400 -0.986 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)CCC(=O)Nc2cccc(O)c2)C[C@@H]1O 1857718322 SVWWIWCDEFAOHM-WFASDCNBSA-N 399.469 -0.178 0 50 GBAA COCCN1C(=O)c2ccc(C(=O)N[C@H]3CC[C@H](C)NC3=O)cc2S1(=O)=O 1875303227 FZUDGRZBAXIPGZ-GWCFXTLKSA-N 395.437 -0.126 0 50 GBAA O=C1[C@H]2CN(Cc3cnn(-c4ccccc4)c3)CCN2C(=O)[C@@H]2C[C@@H](O)CN12 14538826 WIJDCVHBOLRXBX-FGTMMUONSA-N 381.436 -0.140 0 50 GBAA COCCN1CCC[C@]2(CCN(C(=O)Cc3c(C)[nH]c(=O)[nH]c3=O)C2)C1=O 91270422 RQNOZKBSEHFTQV-GOSISDBHSA-N 378.429 -0.598 0 50 GBAA Cc1ccc(-n2cccn2)cc1S(=O)(=O)N(C)[C@H]1CS(=O)(=O)C[C@@H]1O 1616102276 XOLZUSGBJWVFAS-KBPBESRZSA-N 385.467 -0.041 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)CN2CCOc3ccccc3C2)C[C@H]1O 1704347404 KUDYMZNJJCZVQX-JKSUJKDBSA-N 397.497 -0.408 0 50 GBAA CONC(=O)c1cn(-c2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)nn1 2325898610 NWALKSCRYMYDBW-ZDUSSCGKSA-N 384.352 -0.681 0 50 GBAA NS(=O)(=O)CC1CCN(C(=O)[C@H]2OCC(=O)N[C@@H]2c2ccccc2)CC1 2356152704 XAKWTOSLXNGJED-CVEARBPZSA-N 381.454 -0.230 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1cccc(S(C)(=O)=O)c1 1704330920 LUCVYUVQCXGEKL-JSGCOSHPSA-N 390.483 -0.274 0 50 GBAA NS(=O)(=O)c1ccc(NCC(=O)N2CC([C@H]3CC(=O)NC3=O)C2)c(F)c1 1875361828 DCNFJSMLUFBJQW-SNVBAGLBSA-N 384.389 -0.994 0 50 GBAA Cn1c(C(=O)N2CC[C@]3(C2)C(=O)N(CCO)c2ccccc23)cc(=O)n(C)c1=O 2100482894 FKBBFBOULQJIPG-HXUWFJFHSA-N 398.419 -0.793 0 50 GBAA CC1CCN(Cc2nnnn2CCCC(=O)N2CCN(CCO)CC2)CC1 23339534 UXIGKCYCWDHMSA-UHFFFAOYSA-N 379.509 -0.178 0 50 GBAA Cn1c(=O)c2cc(S(=O)(=O)N3CCc4[nH]cnc4C3)ccc2n(C)c1=O 95392054 LBTNYBQIHPIHMW-UHFFFAOYSA-N 375.410 -0.293 0 50 GBAA CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@H](n2ncc(=O)[nH]c2=S)[C@@H]1OC(C)=O 103167860 WWNGRXMBPRJWRM-MGAJPHDKSA-N 387.370 -0.375 0 50 GBAA CCN1CC(=O)N(CCS(=O)(=O)N2CCN(c3ccccn3)CC2)C1=O 170592480 ZMCWNCLKDCVUKH-UHFFFAOYSA-N 381.458 -0.183 0 50 GBAA CNC(=O)c1ccc(S(=O)(=O)N[C@H]2COC[C@@H]2N2CCN(C)CC2)cc1 1506408724 ZRSAOVCXFIXDOQ-HOTGVXAUSA-N 382.486 -0.661 0 50 GBAA CC(=O)OC[C@@H](OC(C)=O)[C@@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 12661729 JRZQXPYZEBBLPJ-LYYZXLFJSA-N 390.341 -0.367 0 50 GBAA biogenic,in-vitro CCOC(=O)[C@@H](NCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)C1CC1 253428917 LSEPBNANQBBZFU-INIZCTEOSA-N 383.470 -0.076 0 50 GBAA COCCN1CCC[C@]2(CCN(C(=O)Cn3cc(C)c(O)nc3=O)C2)C1=O 426544661 HCVRRYCSVPZIPJ-GOSISDBHSA-N 378.429 -0.255 0 50 GBAA O=C(Cc1cccnc1)N[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3cn[nH]c3)C[C@@H]12 1857706149 BOAXUJWIRIEFHV-ZNMIVQPWSA-N 389.437 -0.599 0 50 GBAA O=C(Cn1ccnn1)NC[C@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1 299786195 WFTGPKDERPKEPH-KRWDZBQOSA-N 390.488 -0.256 0 50 GBAA CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)O 5759612 KQRHTCDQWJLLME-XUXIUFHCSA-N 386.493 -0.015 0 50 GBAA COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)CN1CCOCC1)CC2 95508024 HVDOIHBABLCJJE-UHFFFAOYSA-N 391.472 -0.409 0 50 GBAA COC(=O)c1cc(O)cc(C(=O)N[C@H]2COC[C@H]2CS(=O)(=O)N(C)C)c1 1704342359 NUAUFICSZJDTKX-JSGCOSHPSA-N 386.426 -0.185 0 50 GBAA CO[C@@H]1CN(c2ccnc(N(C)C)n2)C[C@@H]1N[C@H](C)CS(=O)(=O)N(C)C 1875400212 UHCIWVJWHFTRHF-HZSPNIEDSA-N 386.522 -0.384 0 50 GBAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3ccc(C)n3)[C@H]2SC1 17080553 STUBRIDAXDFXEX-IUODEOHRSA-N 394.409 -0.507 0 50 GBAA O=C1OCCN1CC(=O)N1CCN(Cc2cccnc2)[C@@H]2CS(=O)(=O)C[C@@H]21 95527887 GOFMLLCXJDZARR-CABCVRRESA-N 394.453 -0.656 0 50 GBAA C[C@H]1CN(CC(=O)NCc2ccc(OCC(N)=O)cc2)CCN1C[C@@H](C)O 241587801 OXGXAUCJNUQUBO-LSDHHAIUSA-N 378.473 -0.446 0 50 GBAA CN(C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)C(=O)C(C)(C)Oc1ccc(Cl)cc1 247990177 LGQMAXMPMGBXNE-ZQDZILKHSA-N 391.848 -0.608 0 50 GBAA C[C@H]1OCC[C@@]1(O)Cn1cnc2c(N3CC[C@@H]4OCC(=O)N[C@H]4C3)ncnc21 888097096 AKOKEWXLTVXYRR-OVSNFEJUSA-N 388.428 -0.540 0 50 GBAA CS(=O)(=O)N[C@@H]1CN2CCCC[C@@]2(C(=O)NCc2cn3ccncc3n2)C1 1857684898 JMLKERNUELLMRN-GUYCJALGSA-N 392.485 -0.108 0 50 GBAA O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCS(=O)(=O)CCO1 1875318476 RNCXRRRURKMEPC-UHFFFAOYSA-N 388.423 -0.590 0 50 GBAA C[C@@H]1COC[C@@](CO)(CNS(=O)(=O)c2cc(C(F)(F)F)nn2C)N1C 1875398746 DEKMMHWSZHRQGZ-SKDRFNHKSA-N 386.396 -0.201 0 50 GBAA O=S(=O)(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCOCC1 792952 ZXMFTUSLJWDEHB-UHFFFAOYSA-N 376.456 -0.272 0 50 GBAA CNC(=O)CNC(=O)C[C@@H]1COc2ccc(C(=O)NCCOC)cc2N1C 71748721 VGKKSMZEXIKPPX-CYBMUJFWSA-N 378.429 -0.488 0 50 GBAA O=C(C[C@@H]1C(=O)NCCN1Cc1ccccc1F)NCCCc1nnn[nH]1 72129551 ISVXOLOWHZMXHO-CQSZACIVSA-N 375.408 -0.222 0 50 GBAA COCCNS(=O)(=O)c1cccc2c1CN(C(=O)CN1CCOC1=O)CC2 77503373 SVRDTWSGRSXMBS-UHFFFAOYSA-N 397.453 -0.052 0 50 GBAA C=CC(=O)NCCC(=O)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 773284424 KJTAWTISUMRONZ-UHFFFAOYSA-N 376.438 -0.028 0 50 GBAA COCCNC(=O)[C@@H]1CCCN(C2CCN(C(=O)Cn3ncnn3)CC2)C1 71404155 PSBKGFUWPHCVAC-CQSZACIVSA-N 379.465 -0.861 0 50 GBAA O=C(Cn1cncn1)N1CCN(Cc2ccccn2)[C@@H]2CS(=O)(=O)C[C@@H]21 77374986 BEHVOMIVCJFLLU-CABCVRRESA-N 376.442 -0.817 0 50 GBAA CC(=O)c1c(C)nn(CC(=O)N[C@@H]2CCN(CC(=O)N(C)C)C[C@H]2O)c1C 426379613 DKDPXQHFWDDXOK-HUUCEWRRSA-N 379.461 -0.658 0 50 GBAA Cc1noc(C)c1CN1CC[C@@H](NC(=O)CN2CCCN(C)CC2)[C@H](O)C1 426590023 SDKIZITYMGSIGG-QZTJIDSGSA-N 379.505 -0.020 0 50 GBAA CN(CC(=O)N1C[C@H](CS(=O)(=O)N(C)C)[C@@H](O)C1)Cc1ccc(F)cc1 1616079082 VQJRGZXLQYWVEP-ZBFHGGJFSA-N 387.477 -0.032 0 50 GBAA COCC(=O)N[C@H]1CC[C@H](C(=O)N2CCN(c3ncccn3)CC2)C[C@@H]1O 1857704236 JSKITPUQIQDFTE-KKUMJFAQSA-N 377.445 -0.583 0 50 GBAA Cn1cc(CCC(=O)N2CC[C@@H](OCc3cn(C(C)(C)C(=O)O)nn3)C2)nn1 1875355252 DZLSVKGHVGIFPD-CQSZACIVSA-N 391.432 -0.023 0 50 GBAA Cc1noc(C)c1CN1C[C@@H]2CN(C(=O)CCn3cnnn3)C[C@@]2(CO)C1 1772711769 JXZWZNGPMLJWLC-RHSMWYFYSA-N 375.433 -0.379 0 50 GBAA CCNC(=O)[C@H]1CC[C@H]2OCCN(C(=O)c3cc(=O)n(C)c(=O)n3C)[C@@H]2C1 1875250959 GHBPRWUTKCHHSL-OUCADQQQSA-N 378.429 -0.770 0 50 GBAA COC(=O)c1sccc1CS(=O)(=O)NCCN1CCCS1(=O)=O 2325820297 MZHDJKBCICOVNR-UHFFFAOYSA-N 382.485 -0.010 0 50 GBAA O=C1C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CCC1(CO[N+](=O)[O-])CO[N+](=O)[O-] 104204155 XFUWINSJLOOBES-UHFFFAOYSA-N 384.210 -0.845 0 50 GBAA Cc1[nH]c2ccnn2c(=O)c1CC(=O)N[C@H]1CCN(CCN2CCOCC2)C1 1322901814 ADSCOBYWBHTNDU-HNNXBMFYSA-N 388.472 -0.604 0 50 GBAA COCCn1c(C)cn2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc12 20591938 UKWMHAKLIXBWNN-UHFFFAOYSA-N 390.444 -0.564 0 50 GBAA Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCO)CC1)n2Cc1ccccc1 19879839 WRFQDONGMCOQBN-UHFFFAOYSA-N 384.440 -0.414 0 50 GBAA CN1CCN(c2ccc(N3CCN(C(=O)COc4ncccn4)CC3)nn2)CC1 72437388 DGEODIIXNONWLT-UHFFFAOYSA-N 398.471 -0.254 0 50 GBAA Cn1c(CN2CCCC2)nnc1[C@@H]1CCCN(C(=O)CNS(C)(=O)=O)C1 77406358 ZEYSWKBWYGZJNO-CYBMUJFWSA-N 384.506 -0.334 0 50 GBAA CCOCc1nnc(N2C[C@H](C(=O)N3CCN(CCO)CC3)CC2=O)s1 1857667443 MBRZMIAHQYWLAW-GFCCVEGCSA-N 383.474 -0.436 0 50 GBAA O=S(=O)(C[C@@H]1COCCO1)N1CCc2nc(C3CCOCC3)nn2CC1 2356164399 RJAFPJANADOGQD-AWEZNQCLSA-N 386.474 -0.225 0 50 GBAA C[C@H]1CN(Cc2nnnn2CC(=O)NCCSc2ncn[nH]2)C[C@@H](C)O1 95508482 KODWFTDTUNKTRI-PHIMTYICSA-N 381.466 -0.691 0 50 GBAA COCCN1C(=O)c2ccc(C(=O)N[C@@H]3CC[C@H](C)NC3=O)cc2S1(=O)=O 1875303228 FZUDGRZBAXIPGZ-GXFFZTMASA-N 395.437 -0.126 0 50 GBAA CN1CCN(C(=O)CCn2cnnn2)C[C@]12CCC(=O)N(CC1CC1)CC2 95361865 GUIJMUFODVLXSC-GOSISDBHSA-N 375.477 -0.002 0 50 GBAA Cc1nc(O)nc(C)c1CCC(=O)N1C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C1 1529095229 PFYMTRHHVDCGBG-GXTWGEPZSA-N 386.474 -0.558 0 50 GBAA O=C(N[C@@H]1CN(CC(=O)N2CCOCC2)CC[C@@H]1O)c1ccncc1Cl 1857708213 LEFPCPAIXWXARS-CABCVRRESA-N 382.848 -0.241 0 50 GBAA CN(C)S(=O)(=O)N1CCc2nc(C(=O)N[C@@H]3C[C@H]4OCC[C@@H]34)cn2CC1 1875243342 CKLWJVVQLMSJPO-OUCADQQQSA-N 383.474 -0.545 0 50 GBAA O=C(c1cn2c(n1)CCN(C[C@H]1CCOC1)CC2)N1CCS(=O)(=O)CC1 2100545044 FZNXGFOQPUCDTB-CQSZACIVSA-N 382.486 -0.352 0 50 GBAA O=C1CO[C@H](C(=O)NCCS(=O)(=O)N2CCOCC2)[C@@H](c2ccccc2)N1 2356154325 QUQOSUWMSGLWTE-CVEARBPZSA-N 397.453 -0.979 0 50 GBAA COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)NCCN1CCOCC1 13581091 DLISJKIPGVFBIR-UHFFFAOYSA-N 389.449 -0.097 0 50 GBAA O=C1NCCN(Cc2cccc(F)c2)[C@@H]1CC(=O)N1CCN(CCO)CC1 19301061 OFANYFONFFDVNB-QGZVFWFLSA-N 378.448 -0.347 0 50 GBAA C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 28636621 DMJNNHOOLUXYBV-KCUSNBPKSA-N 383.470 -0.308 0 50 GBAA Cc1nc[nH]c1CN1CCN(C(=O)CN2CCCC2)[C@H]2CS(=O)(=O)C[C@H]21 72427420 KYEMVVYXGXLLHM-CVEARBPZSA-N 381.502 -0.376 0 50 GBAA CCn1c(C)ccc(C(=O)N2CCN(C(C)=O)[C@@H]3CS(=O)(=O)C[C@@H]32)c1=O 72458733 MGPHUJRABZHSIL-CABCVRRESA-N 381.454 -0.353 0 50 GBAA CS(=O)(=O)c1ccc(N2CCN(C[C@@]3(O)CNCCOC3)CC2)c(F)c1 77301132 BMLLNCHWDNQMOL-KRWDZBQOSA-N 387.477 -0.298 0 50 GBAA Cc1nc(CN2CCN(C(=O)c3ccccn3)[C@@H]3CS(=O)(=O)C[C@@H]32)no1 95522738 YBQLJUJBNLTDEH-UONOGXRCSA-N 377.426 -0.103 0 50 GBAA CNc1nc(C(=O)N2CCN(C(=O)N(C)C)[C@H]3CS(=O)(=O)C[C@H]32)cs1 222242792 BBRNPRGAUWTAEG-MNOVXSKESA-N 387.487 -0.210 0 50 GBAA Cn1c(=O)[nH]c(=O)c2c1nc(NN)n2C[C@H](O)COc1ccc(Cl)cc1 828759 CALDMQFJULKRFG-VIFPVBQESA-N 380.792 -0.198 0 50 GBAA COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)[C@@H](C)NC(C)=O)CC2 91426352 SSRFOVSPRUQEMZ-GFCCVEGCSA-N 377.445 -0.217 0 50 GBAA O=C(Cn1ccc(O)nc1=O)N[C@@H]1C2CN3CCN(C2)CC1(c1ccccc1)C3 827861031 XXVXECLLGHCDCH-QOSBUDKSSA-N 395.463 -0.367 0 50 GBAA Cc1noc(CN2CCC(CNC(=O)C[C@H]3C(=O)N(C)C(=O)N3C)CC2)n1 1506403131 WETGAPDVVXPCGE-ZDUSSCGKSA-N 378.433 -0.011 0 50 GBAA CCCCS(=O)(=O)N1CCCN(C(=O)C[C@@H]2C(=O)N(C)C(=O)N2C)CC1 1772805268 KLPATLCYOVONSP-CYBMUJFWSA-N 388.490 -0.067 0 50 GBAA C[C@]1(O)CC2(CCN(C(=O)c3sccc3S(N)(=O)=O)CC2)OC[C@@H]1O 2356161687 FPNGVZUODWJEDO-FZMZJTMJSA-N 390.483 -0.098 0 50 GBAA CCCN1CCN(C(=O)c2cnc(C3CC3)[nH]c2=O)[C@H]2CS(=O)(=O)C[C@H]21 72435732 BJPUHIYZQMAFRY-KGLIPLIRSA-N 380.470 -0.019 0 50 GBAA Cc1cc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2NC(=O)c2cncc(F)c2)no1 1772818551 UMHZCDBSZGUOCH-CHWSQXEVSA-N 382.373 -0.157 0 50 GBAA O=C1COCCN1CC(=O)N1CCc2nnc(N3CCCOCC3)cc2C1 952890774 IQPFOLOBOPVBSJ-UHFFFAOYSA-N 375.429 -0.553 0 50 GBAA CS(=O)(=O)N[C@@H]1[C@H]2OCC[C@H]2[C@H]1NC(=O)c1ccc(Cn2ccnc2)o1 1074616530 YWKHGEMQZWNRAD-ATGSNQNLSA-N 380.426 -0.041 0 50 GBAA CN1CC2(CCN(S(=O)(=O)CC[C@@H]3CCS(=O)(=O)C3)CC2)OCC1=O 1857694316 KUAMJWPDLUSWHF-ZDUSSCGKSA-N 394.515 -0.536 0 50 GBAA COC(=O)[C@@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 16968825 DPOQCELSZBSZGX-NTASLKFISA-N 376.314 -0.758 0 50 GBAA CN1CCN(c2nccc(N3CCN[C@H]4CS(=O)(=O)C[C@H]43)n2)CC1(C)C 77298753 SVUJCFALZFGVRE-UONOGXRCSA-N 380.518 -0.418 0 50 GBAA C[C@H](NC(=O)c1cn(CCN2CCNCC2)nn1)c1cn2ncsc2n1 77393815 PHMPKMSMBWJOSA-NSHDSACASA-N 375.462 -0.222 0 50 GBAA CN(C)CCN1CC2(CCC1=O)CCN(C(=O)Cc1c[nH]c(=O)[nH]c1=O)CC2 91895606 QKFUYMOCWLMOBU-UHFFFAOYSA-N 391.472 -0.602 0 50 GBAA Cn1[nH]c2c(c1=NC(=O)C1=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC1)CSC2 334159187 YLBYKYUQXNSFKZ-VIFPVBQESA-N 397.482 -0.307 0 50 GBAA O=C1CN(CC(=O)N2CC(S(=O)(=O)N3CCc4ccccc43)C2)C(=O)N1 378529647 CSJJHQYCBSERTK-UHFFFAOYSA-N 378.410 -0.859 0 50 GBAA CN(C)[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)Cn3c(=O)oc4ccccc43)C[C@@H]12 1857733690 UUGURHYIIRBXSX-LNSITVRQSA-N 379.438 -0.220 0 50 GBAA CNC(=O)[C@H]1CCS(=O)(=O)C12CN(c1cc(N)nc(C3CCOCC3)n1)C2 1875394019 YIQLAEOMCBEYEC-GFCCVEGCSA-N 395.485 -0.308 0 50 GBAA Cc1c(N(CC(=O)N2CCOCC2)S(C)(=O)=O)c(N2CCCC2)nn1C 2356139916 MLNSRLGPYWRWTO-UHFFFAOYSA-N 385.490 -0.046 0 50 GBAA O=C(CN1CCN(c2ncccn2)CC1)N1CC[C@H]2[C@H](C1)OCc1cnnn12 299790949 BVHNFUSVJAFLJQ-HOTGVXAUSA-N 384.444 -0.438 0 50 GBAA N=c1nn[nH]n1CC(=O)N1CCC(CNC(=O)CN2CCCCCC2)CC1 952972237 WTKMYHGYNAFSFR-UHFFFAOYSA-N 378.481 -0.684 0 50 GBAA O=C([C@H]1[C@@H]2CC[C@H]1CN2C(=O)CCCn1cncn1)N1CCS(=O)(=O)CC1 1857727789 ZULYPEJCCANNLP-OFQRWUPVSA-N 395.485 -0.448 0 50 GBAA O=C1NC(=O)[C@@H](CC(=O)N2CCCN(C(=O)COc3ccc(F)cc3)CC2)N1 1529127028 XWLPMZQVTBLNOH-CQSZACIVSA-N 392.387 -0.137 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)c1nc(N)nc2c1CCCC2 1704326656 KRJNIINHHWGEFH-GXFFZTMASA-N 383.474 -0.426 0 50 GBAA NC(=O)[C@H]1CC[C@H]2OCCN(C(=O)COc3ccc(-n4cnnn4)cc3)[C@@H]2C1 1940197732 MJCLRJMMVSCLEI-APHBMKBZSA-N 386.412 -0.078 0 50 GBAA O=C(COc1ccccc1)NC[C@H]1CCCN(C(=O)CN2C(=O)CNC2=O)C1 952972140 DHBXUCJGELOFAZ-CQSZACIVSA-N 388.424 -0.028 0 50 GBAA O=C(N[C@@H]1CN(CC(=O)N2CCOCC2)CC[C@@H]1O)c1ccc2c(c1)CCO2 1857679356 IPKZXOGNHWCRAN-SJORKVTESA-N 389.452 -0.355 0 50 GBAA C[C@H]1CN(C(=O)[C@@]23C[C@@H](O)[C@@H]2C3)CCN1C(=O)C1CC2(C1)CS(=O)(=O)C2 2325878142 GEECFLNRAQJNLH-NASWQRNTSA-N 382.482 -0.359 0 50 GBAA CCNC(=O)[C@@H]1CCN(S(=O)(=O)c2ccc3nc(O)n(C)c(=O)c3c2)C1 952991155 PKAWVWZHTBHVQG-SNVBAGLBSA-N 380.426 -0.214 0 50 GBAA Cc1ccc(CN2C[C@H]3CN(C(=O)CN4C(=O)CNC4=O)C[C@@]3(CO)C2)s1 1772805195 HLXLMPRIKIIKMS-SCLBCKFNSA-N 392.481 -0.139 0 50 GBAA CN1CCN([C@H]2CCN(S(=O)(=O)c3cn[nH]c3)C[C@H]2CCC(=O)O)CC1 91416528 UEXSFNNBFPGSAP-HIFRSBDPSA-N 385.490 -0.099 0 50 GBAA O=C(c1ccc2nccnc2c1)N1CCN(CCO)[C@@H]2CS(=O)(=O)C[C@@H]21 95352560 PPDWDHKYEOCNKI-CVEARBPZSA-N 376.438 -0.455 0 50 GBAA O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCO 96034832 JMPJDHGWKSPEEE-YDHLFZDLSA-N 375.491 -0.146 0 50 GBAA in-vitro Cn1[nH]c(CN2CCN(Cc3nc(=O)n(C)[nH]3)C3(CCCCC3)C2)nc1=O 329283163 NHSCJYLBOYSIPX-UHFFFAOYSA-N 376.465 -0.449 0 50 GBAA NC(=O)NCC(=O)N1CC(=O)N2[C@@H](C[C@H](C(=O)NC3CC3)[C@@H]2c2ccccc2)C1 1857713925 XMSDUFTVEFNVLU-MPGHIAIKSA-N 399.451 -0.266 0 50 GBAA CC(=O)NCC(=O)N1CC[C@H]([C@@H]2CCCN(C(=O)Cc3n[nH]c(C)n3)C2)C1 1875322160 KMNGBIPCXPXWSC-CABCVRRESA-N 376.461 -0.121 0 50 GBAA O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)cc1Br 3871105 LHLHVDBXXZVYJT-VQVTYTSYSA-N 387.079 -0.943 0 50 GBAA CN1CC(=O)N2CCN(c3nccc(-c4cc(C(=O)O)ccn4)n3)C[C@H]2C1=O 72410621 HSKIRTOTFOPPPH-AWEZNQCLSA-N 382.380 -0.274 0 50 GBAA C[C@H]1CN(Cc2nnnn2CC(=O)NCCn2cc(Cl)cn2)C[C@@H](C)O1 95507872 VUWBJLKNHDGAPN-TXEJJXNPSA-N 382.856 -0.051 0 50 GBAA CCN(C)S(=O)(=O)N1CCN(C)[C@@]2(CCC(=O)N(CC(=O)O)CC2)C1 230209561 ZTPMJYOGCMGEFV-OAHLLOKOSA-N 376.479 -0.734 0 50 GBAA COCC(=O)N1CCN(Cc2nc(-c3ccco3)no2)[C@@H]2CS(=O)(=O)C[C@@H]21 247830653 KZLYROLGNTYGHK-NEPJUHHUSA-N 396.425 -0.214 0 50 GBAA C[C@@H]1OCCC[C@H]1C(=O)N(C)C[C@@H](O)CN(C)C(=O)c1cccn2nnnc12 1775989567 PVDOKHAHXSFEGP-BFHYXJOUSA-N 390.444 -0.169 0 50 GBAA O=C(CCn1cnnn1)N1CCO[C@@H](CN2CCOCC2)[C@@H]1c1cccnc1 1857721145 BQEKVNMYDWKZJF-WMZOPIPTSA-N 387.444 -0.241 0 50 GBAA COC(=O)COCc1cn([C@@H](C)CNC(=O)c2nc(O)nc(O)c2OC)nn1 1875358355 SLKCBPYOLYJLBI-QMMMGPOBSA-N 396.360 -0.832 0 50 GBAA CO[C@@H]1CN(c2ccnc(N(C)C)n2)C[C@@H]1NC(=O)COCc1ccnn1C 1875401656 NZEZTFSHDKCPOV-LSDHHAIUSA-N 389.460 -0.187 0 50 GBAA COCCn1nnc([C@@H]2CN(C(=O)c3nc4nc(C)cc(C)n4n3)CCO2)n1 2100482567 IUEOCGYMNYCLLT-LBPRGKRZSA-N 387.404 -0.412 0 50 GBAA Cc1ncc(CC(=O)N2C[C@H](CO)[C@H](CN3C[C@H](C)O[C@H](C)C3)C2)c(=O)[nH]1 91468476 ZVYNASNMEVKRIN-DLTLXFJOSA-N 378.473 -0.203 0 50 GBAA CNC(=O)c1ccc(CN2C[C@@H]3CN(S(C)(=O)=O)C[C@]3(C(=O)O)C2)cc1 96139478 NYYQLHKOMRSJEP-RHSMWYFYSA-N 381.454 -0.176 0 50 GBAA COc1cccc(N2C[C@H](NC(=O)N[C@@H]3CS(=O)(=O)C[C@H]3OC)CC2=O)c1 888101348 LJYTWDQJNYUPNF-KCPJHIHWSA-N 397.453 -0.088 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)Cn1c(=O)oc2ccccc21 1704343028 HUWCEIHARZXBDO-NWDGAFQWSA-N 383.426 -0.383 0 50 GBAA O=C1CN(C(=O)[C@H]2CC[C@H](NC(=O)CCCc3cn[nH]c3)[C@@H](O)C2)CCN1 2100537461 NRLDBQCTMJAHBD-KKUMJFAQSA-N 377.445 -0.663 0 50 GBAA CCN1CCN(C(=O)Cc2nc3nc(C)cc(C)n3n2)[C@H]2CS(=O)(=O)C[C@H]21 77407023 WUZHTTIQQDKISI-KGLIPLIRSA-N 392.485 -0.387 0 50 GBAA CCN1CC2(CCN(C(=O)[C@@H]3CN(C)CCN3C(=O)COC)CC2)CC1=O 95511301 ASCIUTKDOIEXFH-HNNXBMFYSA-N 380.489 -0.364 0 50 GBAA CS(=O)(=O)N(CC(=O)O)C[C@H]1CN(C(=O)[C@H]2CC2(Cl)Cl)CCO1 780127259 ZEZGNYOBFNSKLY-RKDXNWHRSA-N 389.257 -0.246 0 50 GBAA Cc1cnc(N2CCC3(CC2)CC(=O)N(CC(=O)N(C)C)CCO3)[nH]c1=N 1857695885 CNMDIUGYEOIBHB-UHFFFAOYSA-N 376.461 -0.126 0 50 GBAA CCOC(=O)Cc1[nH][nH]c(=O)c1[C@@H](CC(N)=O)c1ccc(OCC(N)=O)cc1 218255634 LFTVLGSQNFKCIN-LBPRGKRZSA-N 390.396 -0.320 0 50 GBAA CS(=O)(=O)CCC(=O)N[C@H]1C[C@H]2COc3ccccc3S(=O)(=O)N2C1 1857706484 VNEKZUFKNNQIRO-RYUDHWBXSA-N 388.467 -0.239 0 50 GBAA CN(C)C(=O)CN1CC2(CCN(C[C@@H]3CC(=O)N(C)C3)CC2)OCCC1=O 1857734138 LGOJHSFUSLXHKJ-OAHLLOKOSA-N 380.489 -0.364 0 50 GBAA O=C(O)COCCOc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 2325893472 KGLHVSUOWRCMJJ-SNVBAGLBSA-N 376.321 -0.432 0 50 GBAA Cc1ncc(CC(=O)N2CCN(CC(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)c(=O)[nH]1 72454534 KLVOFMVLNDKIOP-CABCVRRESA-N 382.486 -0.413 0 50 GBAA O=C(CCc1nc2ccccc2nc1O)N1CCN[C@@H]2CS(=O)(=O)C[C@@H]21 247856187 JVQJOBLWTUEBEX-CABCVRRESA-N 376.438 -0.135 0 50 GBAA CCc1nc(CN2C[C@@H]3CN(C(=O)CN4CCOC4=O)C[C@@]3(CO)C2)n[nH]1 1772712712 ZHAUFVMHBJHHFB-SJKOYZFVSA-N 378.433 -0.928 0 50 GBAA CC(=O)NCC(=O)NCC[C@@H]1COCCN1C(=O)Cc1cn2ccsc2n1 1857676080 CDSFSDJERIYXBQ-CQSZACIVSA-N 393.469 -0.192 0 50 GBAA N=c1[nH]cc(C(=O)N[C@H]2C[C@H](C(=O)NCCCn3cccn3)C[C@@H]2O)s1 2100542917 JZZPXUHDEZDFGB-SRVKXCTJSA-N 378.458 -0.172 0 50 GBAA CCC(=O)N1C[C@H]2[C@H](C1)[C@H](O)[C@@H](O)[C@H](C)[C@@H]2C(=O)NCCCn1cccn1 2356138664 ORYYUMNYBNDYNZ-IYWCECFBSA-N 378.473 -0.138 0 50 GBAA CNC(=O)Cc1nc(CN2CCN(c3ncccn3)CC2)n([C@@H]2CCOC2)n1 1772811857 ZJBCDKIUEZLQKH-CQSZACIVSA-N 386.460 -0.360 0 50 GBAA Cc1cc(=O)c2ccccc2n1CC(=O)N1CC[C@H]2[C@@H]1CC(=O)N2CC(N)=O 1857684760 CFSNVGNOTSZTSG-HOTGVXAUSA-N 382.420 -0.003 0 50 GBAA CCCc1nnc(N2C[C@H](C(=O)NCCS(=O)(=O)N(C)C)CC2=O)s1 1857735399 CCQCJKJCUNNYTE-SNVBAGLBSA-N 389.503 -0.149 0 50 GBAA CNC(=O)[C@H]1CCS(=O)(=O)C12CN(C(=O)c1ccc(-n3ccnn3)cc1)C2 1875395533 DCQOERADGAERJI-CQSZACIVSA-N 389.437 -0.357 0 50 GBAA CC1(NC(=O)COc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)CNC1 2325897372 VKWDWDKMTYHHKT-ZDUSSCGKSA-N 386.408 -0.696 0 50 GBAA Cn1c(=O)c2c(ncn2CCN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)n(C)c1=O 263584919 CCWSJFITBQNYMS-UONOGXRCSA-N 396.451 -0.285 0 50 GBAA biogenic N=c1[nH]ccc(=N[C@@H]2C[C@@H](C(=O)N3CCN(c4ccncc4)CC3)CC[C@H]2O)[nH]1 1857690470 DYRXOTCPKDIOIO-USXIJHARSA-N 397.483 -0.004 0 50 GBAA Cc1ccccc1[C@@H]1[C@@H](C(=O)N2CCN(S(N)(=O)=O)CC2)OCC(=O)N1C 2356168190 SSSFCCPLXCUFJU-CVEARBPZSA-N 396.469 -0.759 0 50 GBAA Cn1c(C(=O)N[C@H]2CN(C(=O)c3ccco3)C[C@@H]2C2CC2)cc(=O)n(C)c1=O 95366198 CLBXMMZSECBRAL-OLZOCXBDSA-N 386.408 -0.042 0 50 GBAA CS(=O)(=O)N1CCC(Oc2ccccc2C(=O)NCc2nnn[nH]2)CC1 96166209 NVXALQJEGQIUQR-UHFFFAOYSA-N 380.430 -0.068 0 50 GBAA COC(=O)c1ccc(NC(=O)CCN2CCN[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 210019700 SLDPSPUBEVJZDJ-CABCVRRESA-N 381.454 -0.127 0 50 GBAA CO[C@H]1C[C@@H](C(=O)NCCn2cncn2)CC[C@@H]1NC(=O)c1cncn1C 1875241745 ZWMLLFHHJCDQLM-YDHLFZDLSA-N 375.433 -0.259 0 50 GBAA CN(CCNS(=O)(=O)c1cccc(C(=O)NC2CC2)c1)S(C)(=O)=O 95390145 VCBFJMLCMAYUSZ-UHFFFAOYSA-N 375.472 -0.252 0 50 GBAA CN(C)[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3ccc(-c4nnn(C)n4)cc3)C[C@@H]12 1857711036 YCQBNTNNTSFSFV-ZNMIVQPWSA-N 390.469 -0.324 0 50 GBAA N=c1[nH]c(C(=O)N2CCC[C@@](O)(CN3CCN(CCCO)CC3)C2)cs1 1857723128 UXABCKRSZDTLEE-QGZVFWFLSA-N 383.518 -0.477 0 50 GBAA COCc1nc(C(=O)N=[S@](C)(=O)c2cnn3c2CN(C(=O)CO)CC3)co1 2325785135 DTGQXIHPORHSBK-HHHXNRCGSA-N 397.413 -0.351 0 50 GBAA CN1CCN(C(=O)[C@@H]2CN(Cc3ccnn3C)C[C@H]2c2cnn(C)c2)CC1=O 952852636 JZEUVIXGUCMFIO-DLBZAZTESA-N 385.472 -0.330 0 50 GBAA O=C(Cn1cnnn1)N[C@@H]1C[C@H](C(=O)N2CCC3(CCCO3)CC2)C[C@H]1O 2100545056 GCBLZWAQWRONKO-BFHYXJOUSA-N 378.433 -0.900 0 50 GBAA COc1cc([C@H](O)C(=O)NC2CN(C(=O)CN3CCCC3=O)C2)c(F)cc1O 2325880088 UQSJOQFTWHOAGX-KRWDZBQOSA-N 395.387 -0.477 0 50 GBAA CN(C[C@H](O)CO)c1ccnc(N2CCC3(CC2)c2nc[nH]c2CCN3C)n1 91381301 NBYFIFVWAFBION-AWEZNQCLSA-N 387.488 -0.027 0 50 GBAA CS(=O)(=O)CC(=O)N1CCN(C(=O)CS(C)(=O)=O)C2(CCCCC2)C1 408310609 SZKCLZPCVGIENO-UHFFFAOYSA-N 394.515 -0.551 0 50 GBAA Cn1ccnc1[C@@]1(CNC(=O)c2ccc(-c3cn[nH]c3)cn2)NC(=O)NC1=O 1775985565 VTUFBELFOGKXMO-QGZVFWFLSA-N 380.368 -0.330 0 50 GBAA O=C(c1ccc2c[nH]nc2n1)N1CCC[C@](O)(CN2CCS(=O)(=O)CC2)C1 1857722911 PFTGBQWIWKTDSW-KRWDZBQOSA-N 393.469 -0.345 0 50 GBAA C[C@@](O)(CNC(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)O 262458619 XDNAICGQDDBEEY-GFCCVEGCSA-N 384.332 -0.065 0 50 GBAA NC(=O)[C@@H]1C[C@@H](F)CN1c1ncnc2c1ncn2C[C@@H](CO)[C@H]1CCOC1 888097104 ARJMAHMKGCGBSR-RVMXOQNASA-N 378.408 -0.127 0 50 GBAA O=C(NCCO)[C@H]1C[C@H]2CN(C(=O)c3ncc[nH]3)CC(=O)N2[C@H]1c1ccccc1 1857739753 QSMXVKWPVDUGHU-ZOBUZTSGSA-N 397.435 -0.068 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)c1ccc(Cn2cnnn2)cc1 1875243569 MVLMVVWAORSISJ-LSDHHAIUSA-N 394.457 -0.642 0 50 GBAA COc1ccc([C@H]2NC(=O)CO[C@@H]2C(=O)NCCn2cc(C)nn2)cc1OC 2100545255 LMGJTWHESVNHJQ-SJORKVTESA-N 389.412 -0.024 0 50 GBAA O=C1NCCN1CCNCc1cccc(OC[C@@H](O)CN2CCOCC2)c1 12049426 GENFNAUYNXYUAL-KRWDZBQOSA-N 378.473 -0.127 0 50 GBAA COc1cccc2c1OC[C@@H](NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)C2 368979676 SAYUCTJFYWGWOL-NSHDSACASA-N 381.410 -0.625 0 50 GBAA CN(C)CCCN1CCN(C(=O)[C@H]2OCC(=O)N[C@@H]2c2cccnc2)CC1 1529110303 LRKACPWFTIMYCQ-MSOLQXFVSA-N 375.473 -0.266 0 50 GBAA O=c1oc2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc2c2c1CCCC2 1857525488 SJHMOBODHQGXRF-BCDMZGRMSA-N 378.377 -0.150 0 50 GBAA CN=c1ncc(C(=O)N[C@@H]2C[C@@H](C(=O)NCc3cccnc3)CC[C@H]2O)c[nH]1 2100483883 YBSSUXLSPFBECN-NUEKZKHPSA-N 384.440 -0.089 0 50 GBAA CN(C[C@@]1(O)CCN(Cc2ccccc2)C1)C(=O)NCCN1C(=O)CNC1=O 363735083 HSPZIKDTVCKUQX-IBGZPJMESA-N 389.456 -0.183 0 50 GBAA CCCC(=O)N1CCN(C(=O)c2cccn(C)c2=O)[C@H]2CS(=O)(=O)C[C@H]21 82137366 YQOSIUTYAUPTSK-KGLIPLIRSA-N 381.454 -0.365 0 50 GBAA Cc1cn(CC(=O)N2CCC[C@H](CNC(=O)c3cccnc3)C2)c(=O)[nH]c1=O 95496661 RQOGJJAHOCKMLQ-CQSZACIVSA-N 385.424 -0.091 0 50 GBAA CN(C)[C@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3cc(N4CCOCC4)no3)C[C@@H]12 1857702572 OGJYNGHVIVOVGE-OBJOEFQTSA-N 384.458 -0.690 0 50 GBAA CN1CCN(C2CCN(S(=O)(=O)N3CCN(CC(F)F)CC3)CC2)CC1 1875290637 UXCANWHFUSOTFQ-UHFFFAOYSA-N 395.520 -0.174 0 50 GBAA CNC(=O)[C@@H]1CN(C(=O)C(=O)Nc2cc([C@H]3CCCOC3)nn2C)CCO1 1322339985 UDUMNKXBLHCQPJ-AAEUAGOBSA-N 379.417 -0.774 0 50 GBAA CN1CCn2nc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2C1=O 1857680416 MVBXCMJYCWOKKP-UHFFFAOYSA-N 377.426 -0.411 0 50 GBAA CCOCCN1C[C@]23C=C[C@H](O2)[C@@H](C(=O)N2CCN(C(N)=O)CC2)[C@@H]3C1=O 77457614 SEVFQRHUOQYIRO-LWGWVAHUSA-N 378.429 -0.972 0 50 GBAA O=C(c1ccc(CO)o1)N1CCN(c2ncccn2)[C@H]2CS(=O)(=O)C[C@H]21 212069906 KAPNDUJVDAPSGU-OLZOCXBDSA-N 378.410 -0.310 0 50 GBAA Cc1ccc(=O)n(CC(=O)N[C@@H]2CCN(Cc3c(C)noc3C)C[C@H]2O)n1 426489438 XSFAICOHGSWDJK-HZPDHXFCSA-N 375.429 -0.092 0 50 GBAA CCOCCN1C[C@]23C=C[C@H](O2)[C@H](C(=O)N2CCN(C(N)=O)CC2)[C@H]3C1=O 77457619 SEVFQRHUOQYIRO-NUXNZHGMSA-N 378.429 -0.972 0 50 GBAA COCCN1CCN(Cc2nc(CSC)no2)[C@H]2CS(=O)(=O)C[C@H]21 95498414 WEQAJIMZKCQLSH-NEPJUHHUSA-N 376.504 -0.138 0 50 GBAA C[C@H](NC(=O)COc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O)C(=O)O 2325897496 YBIRMIUPZMDLND-CABZTGNLSA-N 389.364 -0.584 0 50 GBAA Cn1nnnc1[C@H]1CN(S(=O)(=O)c2ccc3oc(=O)n(C)c3c2)CCO1 2356162745 QQIFHWBTNDVGNS-GFCCVEGCSA-N 380.386 -0.583 0 50 GBAA CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OC)[C@@H](C)CC 4899858 XGWSRLSPWIEMLQ-YTFOTSKYSA-N 397.472 -0.025 0 50 GBAA in-vivo CCOCCS(=O)(=O)NCC(=O)N1CC[C@@H](Nc2ccc3nccn3n2)C1 372535138 ZGIHADOJHLAADJ-CYBMUJFWSA-N 396.473 -0.302 0 50 GBAA Cc1cccc2nc(CN3C[C@H](CS(=O)(=O)N(C)C)[C@@H](O)C3)cc(=O)n12 1616077448 RUHYPMMXSKNATI-HIFRSBDPSA-N 380.470 -0.313 0 50 GBAA NC(=O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCOCC3)ccc2C1 77375864 YOVNZXHAQSJMOH-UHFFFAOYSA-N 381.454 -0.142 0 50 GBAA NS(=O)(=O)c1ccc(CCNC(=O)N2CCN(Cc3nc[nH]n3)CC2)cc1 426493161 KMKLTEFVNCTWBX-UHFFFAOYSA-N 393.473 -0.478 0 50 GBAA COC(=O)CNS(=O)(=O)c1cccc(NC(=O)C(=O)NCC(F)F)c1 444040945 UZGBVBFXUKQYNQ-UHFFFAOYSA-N 379.341 -0.542 0 50 GBAA CCc1sc(=N)[nH]c1C(=O)N1CC(CNC(=O)[C@@H]2CCSC2)(C(N)=O)C1 1875345750 IAYDZSBXWNBFSS-SECBINFHSA-N 397.526 -0.085 0 50 GBAA O=C(c1cc(-n2cnnn2)n[nH]1)N1CCc2nc(C3CCOCC3)nn2CC1 2356166732 LOJTYAWFXJOTKY-UHFFFAOYSA-N 384.404 -0.431 0 50 GBAA CCNC(=O)c1ccccc1OCC(=O)N1CCN[C@H]2CS(=O)(=O)C[C@H]21 77564150 FWCBRXRUQNPZSJ-UONOGXRCSA-N 381.454 -0.588 0 50 GBAA COc1ccc(N2C(=O)N[C@H](CC(=O)NCCN3CCOCC3)C2=O)cc1 248129078 JLDWTSJRQREMBX-OAHLLOKOSA-N 376.413 -0.042 0 50 GBAA Cn1ncc2c(N)nc(N3C[C@H]4CN(CCCn5cccn5)C[C@]4(CO)C3)nc21 1772808909 FJIWXVCJYIGMEC-AUUYWEPGSA-N 397.487 -0.037 0 50 GBAA CN1c2cc(C(=O)N3CCOCC3)ccc2OC[C@H]1CC(=O)NC(CO)CO 67909367 LWXILSCQLYODLB-OAHLLOKOSA-N 393.440 -0.784 0 50 GBAA Cc1noc(C)c1S(=O)(=O)NCC[C@@H]1CN(c2cnn(C)c(=O)c2)CCO1 77440733 GYXMGQVXQWPSIF-CQSZACIVSA-N 397.457 -0.041 0 50 GBAA Cc1nnc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)[C@@H](N)CO)CC3)s1 77488390 YKPCFLBUZQNACK-ZDUSSCGKSA-N 397.482 -0.148 0 50 GBAA CN(Cc1nc2ccc(F)cc2[nH]1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O 952969045 PGHXWIFAIIFZHT-UHFFFAOYSA-N 381.389 -0.080 0 50 GBAA COCC(=O)N[C@]1(C)CCOC2(CCN(Cc3nc(COC)no3)CC2)[C@H]1O 1772708322 FQOVJPMSNAVZHL-DLBZAZTESA-N 398.460 -0.147 0 50 GBAA CC(=O)N[C@@H]1[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](CO)[C@@H](O)[C@H]1O 36532673 QCTHLCFVVACBSA-QRIFCXAISA-N 379.365 -0.576 0 50 GBAA biogenic,in-vitro CCn1c([C@H]2CCCN(C(=O)c3cc(=O)n(C)c(=O)n3C)C2)nn(C)c1=O 67982240 CVAWYDQWPKGTAV-NSHDSACASA-N 376.417 -0.981 0 50 GBAA COC1(C(=O)N2CC[C@@]3(CNC(=O)CO3)C2)CCN(Cc2ccnn2C)CC1 1857697330 POJAEXIHDNXJJE-GOSISDBHSA-N 391.472 -0.481 0 50 GBAA CN(CC(N)=O)C(=O)C[C@H]1COc2ccc(C(=O)N3CCOCC3)cc2N1C 67842049 FYBKWZVHPLQPKI-AWEZNQCLSA-N 390.440 -0.310 0 50 GBAA COCCCN1CC2(CCN(C(=O)[C@@H](C)NS(C)(=O)=O)CC2)CC1=O 95375032 AJVYPSMZPUUAQJ-CYBMUJFWSA-N 375.491 -0.198 0 50 GBAA CCN1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)[C@H]2CS(=O)(=O)C[C@H]21 77302846 BEIKNCVOJKXBPE-KGLIPLIRSA-N 387.483 -0.723 0 50 GBAA CN(CCN1CCCC1)c1nccc(N2CCN[C@H]3CS(=O)(=O)C[C@H]32)n1 77323252 NRIFDBYJPWQXFH-LSDHHAIUSA-N 380.518 -0.416 0 50 GBAA CCN1CCN(C(=O)c2ccc3c(c2)OCC(=O)N3)[C@H]2CS(=O)(=O)C[C@H]21 77337360 SQJFOLKADBSPBS-KGLIPLIRSA-N 379.438 -0.039 0 50 GBAA COCC(=O)N1CCN(CC(=O)Nc2ccccc2F)[C@@H]2CS(=O)(=O)C[C@@H]21 247820086 HPSFWLBIEHFPSS-CABCVRRESA-N 399.444 -0.280 0 50 GBAA O=C1C[C@@H](C(=O)N2CCOC[C@@H]2CNC(=O)c2cnn(CCF)c2)CCN1 1775990391 GJQBUKWFOXLPGC-JSGCOSHPSA-N 381.408 -0.664 0 50 GBAA CN=c1[nH]c(C(=O)N[C@@H]2C[C@@H](C(=O)NCCc3cnc[nH]3)CC[C@H]2O)cs1 2100548149 VYLCBCMKFHOIAZ-ZKYQVNSYSA-N 392.485 -0.052 0 50 GBAA COCCN1C(=O)[C@@H]2[C@H]([C@@H](C)O)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 229659866 DIQKBRZOZFXDEA-CNJNCWCRSA-N 377.372 -0.427 0 50 GBAA O=C(CN1CCCC1=O)N[C@@H]1C[C@H](C(=O)NCc2noc(C3CC3)n2)C[C@H]1O 1875244943 CBHAPUZTXULVOV-YNEHKIRRSA-N 391.428 -0.559 0 50 GBAA CC(=O)NCC(=O)N1CCC(N2CCC[C@@H](C(=O)N3CCN(C)CC3)C2)CC1 71763206 MWSGALDYKHEJII-QGZVFWFLSA-N 393.532 -0.401 0 50 GBAA CN(C)C(=O)CNC(=O)c1cccc(S(=O)(=O)NCCc2cn[nH]c2)c1 215207717 FAQKUVNOGJZPMR-UHFFFAOYSA-N 379.442 -0.251 0 50 GBAA CCOc1ccc(CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2NC(C)=O)cc1OC 245255082 FJQYNWJMDDZCMM-RSJGLCBASA-N 385.413 -0.446 0 50 GBAA COCCN1CC[C@H](NC(=O)C(=O)NC[C@]2(c3cnn(C)c3)CCCO2)C1 930010417 SZEWQQAADNFGCA-YJBOKZPZSA-N 379.461 -0.621 0 50 GBAA C[C@H](C(=O)OCC(=O)N1CCCC[C@H]1C(N)=O)S(=O)(=O)C1CCOCC1 1319314635 UKLAWLTVEGTAIV-YPMHNXCESA-N 390.458 -0.622 0 50 GBAA Cn1nc(C(F)(F)F)nc1-n1nc(CC(N)=O)nc1[C@H]1CCc2ncnn2C1 1857730954 DYTYSZMODWPJNB-ZETCQYMHSA-N 396.337 -0.236 0 50 GBAA CN1C(=O)N[C@@H]2CN(c3ncnc4c3ncn4C[C@@H](O)[C@@H]3CCCO3)CC[C@@H]21 1875269198 MJDKCTTUSYEUDC-RQJABVFESA-N 387.444 -0.032 0 50 GBAA COCC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1C(=O)N(C)CC[C@@H]1CCCCN1C 2332237827 NKOZZJXFSIWDLY-RRFJBIMHSA-N 389.518 -0.505 0 50 GBAA CN1CCc2ccc(-c3nc(CC(N)=O)nn3[C@H]3CCS(=O)(=O)C3)nc21 2356165710 GYRWGVQQLQRBTI-NSHDSACASA-N 376.442 -0.280 0 50 GBAA CO[C@H]1CS(=O)(=O)C[C@@H]1NC(=O)N1CCN(c2nc(C)cnc2C)CC1 1565513949 CGNGYIWBIBYYNN-KBPBESRZSA-N 383.474 -0.263 0 50 GBAA NC(=O)Cc1nc(-c2ccc(N3CCOCC3)nc2)n(C[C@@H]2COCCO2)n1 1857679192 YWIFRGMCFKRYND-CQSZACIVSA-N 388.428 -0.380 0 50 GBAA CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4262101 LPTITAGPBXDDGR-IBEHDNSVSA-N 390.341 -0.367 0 50 GBAA endogenous,in-man CS(=O)(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)Cc2cccs2)CCO1 262993599 VUXCSXGYKDIMFT-NSHDSACASA-N 376.456 -0.136 0 50 GBAA COc1cccc(C(=O)N2C[C@H](O)[C@@H](N3CCOCC3)C2)c1OCCCN 299765631 OZISFLZUVVQOSA-HOTGVXAUSA-N 379.457 -0.060 0 50 GBAA Cn1nccc1N1CCC[C@H](NS(=O)(=O)c2ccc(C(N)=O)cc2)C1=O 328608657 AWSGOROUMNRXIY-ZDUSSCGKSA-N 377.426 -0.007 0 50 GBAA CN1CCN(C(=O)CN2CCC(N(C)C(=O)[C@H]3CCN(C)C(=O)C3)CC2)CC1 329169600 JRHOXXQRTDTBOX-INIZCTEOSA-N 393.532 -0.448 0 50 GBAA O=C(c1c(Br)nc2n1CCOC2)N1CCO[C@H](c2nn[nH]n2)C1 1261781099 IIEXAQJJJJACAS-ZETCQYMHSA-N 384.194 -0.097 0 50 GBAA CC(=O)NCCN(C(=O)CCn1c(O)nc(=O)c2ccccc21)[C@H](C)C(=O)O 262259673 RZTOVRBOWSLAJJ-LLVKDONJSA-N 390.396 -0.070 0 50 GBAA CC1(C)[C@H](C(=O)OCOC(=O)CCCC(=O)O)N2C(=O)C[C@H]2S1(=O)=O 27094032 CZTMLTYCZQBRNE-SKDRFNHKSA-N 377.371 -0.581 0 50 GBAA CS(=O)(=O)N1CC[C@]2(O)CCN(c3nc4c(cc3C(N)=O)CCC4)C[C@@H]2C1 95375817 IJGCLCOUQWPTBX-FZKQIMNGSA-N 394.497 -0.108 0 50 GBAA Cc1cnn(CCC(=O)N2CCN(C(=O)C3CC3)[C@H]3CS(=O)(=O)C[C@H]32)c1 212090226 SDMFMMIFYLTIGK-CABCVRRESA-N 380.470 -0.172 0 50 GBAA O=C(COC(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N[C@H]1CCS(=O)(=O)C1 239415298 UDKKIXQXHXTKOU-YNEHKIRRSA-N 398.437 -0.826 0 50 GBAA CC(=O)NCC(=O)N1CCO[C@@H](CN2CCCN(C)CC2)[C@@H]1c1cnn(C)c1 1857683784 YCJSQJLLVOMHGA-HKUYNNGSSA-N 392.504 -0.538 0 50 GBAA CNS(=O)(=O)c1ccc(CN2C[C@H]3CN(C(C)=O)C[C@@]3(C(=O)O)C2)cc1 1565506793 ZAITYJXIPHGVJB-YOEHRIQHSA-N 381.454 -0.040 0 50 GBAA COC(=O)c1c(O)cc(=O)n2c1CCN(C(=O)[C@H]1CCc3ncnn3C1)CC2 1857737675 YGBJOMFCDOLVQH-NSHDSACASA-N 387.396 -0.421 0 50 GBAA CN(C)C(=O)CN1CCN(Cc2cn3ccccc3n2)[C@H]2CS(=O)(=O)C[C@H]21 77485195 JNXMVNFZAAAGDA-JKSUJKDBSA-N 391.497 -0.294 0 50 GBAA Cc1nc(C2CCN(C(=O)NC[C@H]3CN(S(C)(=O)=O)CCO3)CC2)n[nH]1 584888810 NZQMLCOZYHYKNC-ZDUSSCGKSA-N 386.478 -0.337 0 50 GBAA C[C@H]1CN(C(=O)c2ccc(F)c(C(=O)N3CC(=O)N[C@@H](C)C3)c2)CC(=O)N1 909012735 APTDFCYVILYWJC-QWRGUYRKSA-N 376.388 -0.253 0 50 GBAA Cc1cc(C(=O)NCC2CCN(C(=O)c3cc(=O)n(C)c(=O)n3C)CC2)no1 952980297 PEHNQIQQKGAVSF-UHFFFAOYSA-N 389.412 -0.337 0 50 GBAA C[C@@H](CN(C)C(=O)CSc1nncs1)NC(=O)[C@H]1OCCN(C)C1=O 1875345800 JIOSLKONNVGPEO-GXSJLCMTSA-N 387.487 -0.550 0 50 GBAA Cc1cc(CNC(=O)[C@@H]2C[C@H](O)[C@@H](NC(=O)CCCn3cncn3)C2)on1 1940197411 OLXQGYLODMHEQU-QEJZJMRPSA-N 376.417 -0.073 0 50 GBAA CCNC(=O)[C@@H]1C[C@H](NC(=O)C(=O)N2CCCCC2)CN1Cc1c[nH]cn1 95500355 QKWXHGXJMSCZMZ-ZFWWWQNUSA-N 376.461 -0.383 0 50 GBAA COc1cccc(N2C[C@H](NC(=O)N[C@H]3CS(=O)(=O)C[C@H]3OC)CC2=O)c1 888101346 LJYTWDQJNYUPNF-BYCMXARLSA-N 397.453 -0.088 0 50 GBAA NC(=O)c1cn([C@@H]2COC[C@H]2CN2C(=O)NC[C@H](Cc3ccccc3)C2=O)nn1 1875320275 NRTLAMYKCXEGFS-SQWLQELKSA-N 398.423 -0.025 0 50 GBAA CN(C)S(=O)(=O)N1CCCN(C(=O)[C@@H](Cc2ccsc2)NC=O)CC1 1875321537 MDSKPYNMJJEYNE-CQSZACIVSA-N 388.515 -0.254 0 50 GBAA CC(C)c1noc(CCNC(=O)[C@H]2CNC[C@H](C(=O)N3CCOCC3)C2)n1 91416695 CMXIXOPOCXZBFY-ZIAGYGMSSA-N 379.461 -0.064 0 50 GBAA Cc1cnn(CCC(=O)N2CCN(C(=O)N(C)C)[C@H]3CS(=O)(=O)C[C@H]32)c1 212459192 HQFMLGSYLRXSMC-KGLIPLIRSA-N 383.474 -0.427 0 50 GBAA CCOCC(=O)N1CCN(C(=O)c2c(C)noc2C)[C@H]2CS(=O)(=O)C[C@H]21 219371256 UPASBFSUEITKQE-OLZOCXBDSA-N 385.442 -0.222 0 50 GBAA Cc1cc(CN(C)c2nccc(N3CCN[C@@H]4CS(=O)(=O)C[C@@H]43)n2)on1 248148070 WKNAJDKUGMHGSM-KGLIPLIRSA-N 378.458 -0.015 0 50 GBAA CCNC(=O)[C@@H]1C[C@H](NC(=O)CNC(N)=O)CN1Cc1ccccc1OC 95522735 BEXTXCOTKTUNGU-KBPBESRZSA-N 377.445 -0.441 0 50 GBAA O=C1CC[C@@H](NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C(=O)N1 269599435 PHLQBMLWWLBXSN-CYBMUJFWSA-N 381.410 -0.758 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1ccc2c(=O)n(C)cnc2c1 1704337798 DZMXUAPTBHKFFG-WFASDCNBSA-N 394.453 -0.430 0 50 GBAA CCN(C(=O)c1cc(S(N)(=O)=O)ccc1OC)[C@H]1CCS(=O)(=O)C1 77454935 DNWDYZRNCNIRHG-JTQLQIEISA-N 376.456 -0.008 0 50 GBAA COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)[C@H]1CC(=O)N(C)C1)CC2 95519358 LMUXOLQWFVUPTG-ZDUSSCGKSA-N 389.456 -0.263 0 50 GBAA CN(CC(=O)NCCc1nc(-c2cccnc2)no1)[C@H]1CCS(=O)(=O)C1 670449207 FWMSSYHCBLBTHC-ZDUSSCGKSA-N 379.442 -0.091 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1nnc(O)c2ccccc12 1704315179 PPRIHBGTFINKAR-GWCFXTLKSA-N 380.426 -0.028 0 50 GBAA O=C(N=c1ccn([C@H]2CCNC2=O)[nH]1)NCCS(=O)(=O)NC1CCCCC1 2325852789 SVFLCLOTNOLDIG-ZDUSSCGKSA-N 398.489 -0.260 0 50 GBAA NCCCOCCOc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 1875300311 XMDUWFQWBLHKJQ-LBPRGKRZSA-N 375.381 -0.168 0 50 GBAA CCN(C)CC(=O)NCCC1CCN(C(=O)Cn2ccc(O)nc2=O)CC1 1875356239 LVOWELXCZIVYHD-UHFFFAOYSA-N 379.461 -0.355 0 50 GBAA O=C(N=c1ccn([C@@H]2CCNC2=O)[nH]1)NCCS(=O)(=O)NC1CCCCC1 2325852788 SVFLCLOTNOLDIG-CYBMUJFWSA-N 398.489 -0.260 0 50 GBAA C[C@@H](Cn1cncn1)NC(=O)c1cccc(S(=O)(=O)N2CCNCC2)c1 95369814 GRGWBPOZYALJCT-ZDUSSCGKSA-N 378.458 -0.310 0 50 GBAA COc1ncccc1C(=O)N1CCN(C(=O)N(C)C)[C@H]2CS(=O)(=O)C[C@H]21 212470853 XLGNKDBEXCMMDE-OLZOCXBDSA-N 382.442 -0.305 0 50 GBAA CC(C)C[C@@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](CC(N)=O)C(=O)O)CC1 252461962 ORHRZVWVGCIKGA-AAVRWANBSA-N 384.477 -0.273 0 50 GBAA biogenic NC(=O)c1cc(S(=O)(=O)NCC(=O)N2CCOC[C@@H]2c2ccccc2)c[nH]1 363588785 INWUPFNZYYDFJQ-OAHLLOKOSA-N 392.437 -0.008 0 50 GBAA CCOC(=O)N1CCN(C[C@@]2(O)CCCN(C(=O)c3c[nH]c(=O)cn3)C2)CC1 1857718523 ISNCHFGKSCKHOL-SFHVURJKSA-N 393.444 -0.489 0 50 GBAA CO[C@@H]1C[C@@H](C(=O)NCCNS(C)(=O)=O)CC[C@H]1N=c1[nH]nc(C)o1 1857724729 ACZBVYHAXGYIGD-QJPTWQEYSA-N 375.451 -0.939 0 50 GBAA CN(C)c1cccc(C(=O)N[C@@H]2C[C@H](C(=O)N3CCNC(=O)CC3)C[C@H]2O)c1 1875247062 JTMHYRKPKPTOQD-USXIJHARSA-N 388.468 -0.030 0 50 GBAA NC(=O)[C@@H]1C(=O)N(CCOCCO)[C@@]23CCOC[C@@H]2[C@H]1c1ccccc1O3 828765915 DZJKOHIUKHTAAC-NVQRDWNXSA-N 376.409 -0.152 0 50 GBAA biogenic O=C1CN(CC(=O)N2CCn3nc(CN4CCSCC4)cc3C2)C(=O)N1 72477705 NXMWZYSHTXWBRA-UHFFFAOYSA-N 378.458 -0.674 0 50 GBAA Cn1c(=O)[nH]c(=O)c2c1nc(NN)n2C[C@@H](O)COc1ccc(Cl)cc1 828760 CALDMQFJULKRFG-SECBINFHSA-N 380.792 -0.198 0 50 GBAA CCOC(=O)c1c(C)[nH]c(C(=O)N2CCN3C(=O)CN(C)C(=O)[C@H]3C2)c1C 67769502 ICTFPDRVHQUWNB-GFCCVEGCSA-N 376.413 -0.067 0 50 GBAA CCNC(=O)CN1CCN(C(=O)[C@@H](c2cccnc2)N2CCOCC2)CC1 82109707 XHDTYSURDQWFNI-GOSISDBHSA-N 375.473 -0.265 0 50 GBAA Cc1cn(CC(=O)N2CCC(c3nnc(CN(C)C)n3C)CC2)c(=O)[nH]c1=O 96133756 RJLCINPEGWCRCS-UHFFFAOYSA-N 389.460 -0.559 0 50 GBAA COC(=O)C1(NC(=O)[C@@H]2CC(=O)Nc3ncccc32)CCS(=O)(=O)CC1 1875347191 KGHOQCQFIJLNFR-LLVKDONJSA-N 381.410 -0.256 0 50 GBAA CC(C)n1c(N2CCN(C(=O)CCC(=O)O)CC2)nc2c1c(=O)[nH]c(=O)n2C 5224529 NKQGTXJQOAPKPC-UHFFFAOYSA-N 392.416 -0.482 0 50 GBAA Cc1nc[nH]c1CN1CCN(C(=O)c2[nH]cnc2C)[C@H]2CS(=O)(=O)C[C@H]21 72480520 CKNLWQWUCGWNPE-KGLIPLIRSA-N 378.458 -0.127 0 50 GBAA Cc1nonc1OCCNC(=O)[C@@H]1CCC(=O)N(CCN2CCOCC2)C1 91461885 UTNXGMDRZRJTKP-CQSZACIVSA-N 381.433 -0.556 0 50 GBAA C[C@@H]1CN(S(=O)(=O)C[C@H]2CCOC2)CCN1S(=O)(=O)C[C@@H]1CCOC1 329185369 QDQYLTUWMFRQTG-QLFBSQMISA-N 396.531 -0.275 0 50 GBAA CCN(C(=O)[C@H]1CCN(C)C(=O)C1)C1CN(C(=O)[C@@H]2CCN(C)C(=O)C2)C1 330080804 JPBHPBNFJHOWQZ-KGLIPLIRSA-N 378.473 -0.218 0 50 GBAA CNS(=O)(=O)CCNC(=O)[C@H]1CC[C@H](NC(=O)c2cccc(C)n2)[C@@H](O)C1 1875247601 YAMJTYPIKMCSMC-YDHLFZDLSA-N 398.485 -0.685 0 50 GBAA NC(=O)Cc1nc([C@H]2CCS(=O)(=O)C2)n(-c2ccc3c(c2)OCCO3)n1 96180728 HTGXNYMHSSYJRJ-JTQLQIEISA-N 378.410 -0.032 0 50 GBAA COc1ccccc1CN1C(=O)N[C@H](CC(=O)NCCN2CCOCC2)C1=O 206228952 OQJGVNNTTADPPK-OAHLLOKOSA-N 390.440 -0.046 0 50 GBAA CC(C)NS(=O)(=O)NCCNC(=O)[C@@H](C)N1C(=O)NC2(CCCC2)C1=O 225446160 ZWOCDWWSWGINFF-LLVKDONJSA-N 389.478 -0.812 0 50 GBAA C[C@H]1CN(C(=O)c2cc(C(=O)N3CC(=O)N[C@H](C)C3)ccc2F)CC(=O)N1 909012734 APTDFCYVILYWJC-MNOVXSKESA-N 376.388 -0.253 0 50 GBAA COCc1nnc(N2C[C@H](C(=O)NCCN3CCN(C)C3=O)CC2=O)s1 1857725145 KLUNYYKOJOKIDS-SNVBAGLBSA-N 382.446 -0.479 0 50 GBAA Cc1oc(C(=O)N[C@@H]2CCCN(C(=O)[C@@H](O)C3CC3)C2)cc1S(N)(=O)=O 2325826825 NHKNZRKGVRZZEM-RISCZKNCSA-N 385.442 -0.273 0 50 GBAA NC(=O)CCNC(=O)Nc1cccc(NC(=O)c2c[nH]nc2S(N)(=O)=O)c1 2325862881 MGCRRNPPYQBPBU-UHFFFAOYSA-N 395.401 -0.694 0 50 GBAA CN1CCN(c2ncccc2CNC(=O)[C@H]2CCCN2S(C)(=O)=O)CC1 66343930 KYLLCNJCZNBTNF-OAHLLOKOSA-N 381.502 -0.126 0 50 GBAA CN(C)C(=O)N1CCN(C(=O)c2ccc(CO)cc2)[C@@H]2CS(=O)(=O)C[C@@H]21 220269516 NHGFVLPAGMGBNJ-CABCVRRESA-N 381.454 -0.216 0 50 GBAA CN(C)C(=O)CN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)Cn1nc3ccccc3n1)C2 247966012 GLUYUQLENPEYSY-KGLIPLIRSA-N 384.440 -0.031 0 50 GBAA Cn1c(=O)c2cc(S(=O)(=O)NCc3csc(N)n3)ccc2n(C)c1=O 670452543 AFAJVQWEEWRKEI-UHFFFAOYSA-N 381.439 -0.246 0 50 GBAA CN1CCN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)C[C@@H]1C1COC1 2325786850 KKLUJDDOASLOQB-CQSZACIVSA-N 379.438 -0.380 0 50 GBAA CC(C)(C)OC(=O)N1CCN(CCN2CCS(=O)(=O)CC2)C[C@@H](CO)C1 2325790912 VYSNHFRXTGELBO-OAHLLOKOSA-N 391.534 -0.122 0 50 GBAA CCn1ncc(C(=O)N2CCN(C(=O)N(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)c1C 77424033 KAIXDMOEBRUUPM-UONOGXRCSA-N 383.474 -0.184 0 50 GBAA CN(C)C(=O)N1CCN(C(=O)Cc2cccc(O)c2)[C@H]2CS(=O)(=O)C[C@H]21 77456506 ZQXSMTXTQBPRHX-LSDHHAIUSA-N 381.454 -0.074 0 50 GBAA C[C@H]1OCC[C@]1(O)Cn1cnc2c(N3CC(OCC(=O)N(C)C)C3)ncnc21 888097762 OFPNPNVDOYUZFR-XIKOKIGWSA-N 390.444 -0.340 0 50 GBAA CN(C)S(=O)(=O)C[C@H]1CN(C(=O)c2cnc3ccccn3c2=O)C[C@@H]1O 1615734664 ZTHRSCSLVDMZOY-YPMHNXCESA-N 380.426 -0.981 0 50 GBAA CN(C)C[C@@]12CN(C(=O)Cc3ccccc3)C[C@H]1CN(C(=O)Cn1ncnn1)C2 1772701550 FMUUTIGHOUHYJM-PXNSSMCTSA-N 397.483 -0.236 0 50 GBAA O=C(COc1ccccc1)N1C[C@@H]2CN(C(=O)Cn3cnnn3)C[C@@]2(CO)C1 1772705535 NTPCAPINCXFQLY-KSSFIOAISA-N 386.412 -0.969 0 50 GBAA O=C(NC[C@H]1COCCN1C(=O)COCC(F)F)c1cn(CC2CC2)nn1 1775990933 IKILVYQINNPXHJ-LBPRGKRZSA-N 387.387 -0.073 0 50 GBAA O=S1(=O)CC[C@H](CCS(=O)(=O)NCc2cccnc2-n2cncn2)C1 1857695207 ZMQWMWCECHYOGZ-GFCCVEGCSA-N 385.471 -0.094 0 50 GBAA Cc1nn(C)c(C)c1[C@@H]1COCCN1S(=O)(=O)c1cn(C)c(=O)nc1O 1875345806 JJTXJQNLHFAQQY-NSHDSACASA-N 383.430 -0.402 0 50 GBAA Cc1cc(CN2CCc3nc(C(=O)N4CC5(CNC(=O)N5)C4)cn3CC2)on1 1875244314 GVEWFLIHLLMOPG-UHFFFAOYSA-N 385.428 -0.255 0 50 GBAA O=C(Cc1cccnc1)N[C@@H]1C[C@H](C(=O)N2CCS(=O)(=O)CC2)C[C@H]1O 1875250738 COOXOZKBWKILOF-RRFJBIMHSA-N 381.454 -0.863 0 50 GBAA CC[C@H](NC(C)=O)C(=O)N1CC[C@@H](n2cc(CN3C[C@H](O)CCC3=O)nn2)C1 1875315417 UHWKYBMUZFLLCY-OAGGEKHMSA-N 392.460 -0.551 0 50 GBAA COc1ccc(CNC(=O)CCc2nc3c(O)nc(=O)n(C)c3[nH]c2=O)cc1 1875324910 NPJCNWCOZFDLOX-UHFFFAOYSA-N 385.380 -0.020 0 50 GBAA COc1ccc(CCN2C[C@H](C(=O)NC[C@H](O)C(=O)O)CC2=O)cc1OC 2325731135 JAFRXOYRMNVVID-OLZOCXBDSA-N 380.397 -0.344 0 50 GBAA CS(=O)(=O)NCC(=O)N[C@H]1C2CN3CCN(C2)CC1(c1ccccc1)C3 670452910 MAYSGFDLNAAURR-GMXGEUMGSA-N 378.498 -0.781 0 50 GBAA Cn1nccc1CCC(=O)N1CCN(C(=O)C2CCC2)[C@H]2CS(=O)(=O)C[C@H]21 1565527152 RWOLKSUFYGTQOQ-CVEARBPZSA-N 394.497 -0.011 0 50 GBAA NC(=O)[C@@H]1C(=O)N(CCOCCO)[C@@]23CCOC[C@H]2[C@H]1c1ccccc1O3 828765912 DZJKOHIUKHTAAC-GKDNMFGBSA-N 376.409 -0.152 0 50 GBAA biogenic COCCc1noc(CNC(=O)[C@H]2CC(=O)N(c3nnc(COC)s3)C2)n1 1857716887 FQDKLTVEEOMCCN-VIFPVBQESA-N 396.429 -0.074 0 50 GBAA Cc1ccc(S(=O)(=O)NCCCNC(=O)CCCS(N)(=O)=O)cc1 670462342 YYFBJYYNWFHJEX-UHFFFAOYSA-N 377.488 -0.152 0 50 GBAA CS(=O)(=O)N[C@@H]1[C@@H](NC(=O)c2cnc3ccccn3c2=O)[C@H]2CCO[C@H]21 222436207 XOLZGTNGEMSTJG-GJQVQUKXSA-N 378.410 -0.871 0 50 GBAA NC(=O)c1nc(CNC(=O)[C@@H]2CCc3sc(N4CCOCC4)nc3C2)no1 1772809905 GXVPMOHKBDNZNJ-SECBINFHSA-N 392.441 -0.117 0 50 GBAA O=C(CN1CCOCC1)N[C@@H]1CN(Cc2nc(C(F)(F)F)no2)CC[C@@H]1O 1857700546 WIVALNFQMIAGNW-MNOVXSKESA-N 393.366 -0.528 0 50 GBAA COCCC[C@@]1(CO)CN(c2cc(N)nc(N3CCOCC3)n2)CC[C@H]1O 1875246106 IMFROOZSIRQWAZ-KDOFPFPSSA-N 381.477 -0.128 0 50 GBAA Cc1ocnc1C(=O)N[C@H]1C[C@H](C(=O)NCCCN2CCOCC2)C[C@@H]1O 2100482959 IVICORLIDGFQQK-KKUMJFAQSA-N 380.445 -0.309 0 50 GBAA CCn1c([C@@H]2CCCN(C(=O)c3cc(=O)n(C)c(=O)n3C)C2)nn(C)c1=O 67982239 CVAWYDQWPKGTAV-LLVKDONJSA-N 376.417 -0.981 0 50 GBAA O=C(C[C@@H]1C(=O)NCCN1Cc1cccc(F)c1)NCCCc1nnn[nH]1 72145397 PAZQZTDZECEXEF-CQSZACIVSA-N 375.408 -0.222 0 50 GBAA CS(=O)(=O)N1C[C@H]2CN(Cc3ccc(OCCO)cc3)C[C@@]2(C(=O)O)C1 96164079 ADBMXZIPULXMPA-RHSMWYFYSA-N 384.454 -0.164 0 50 GBAA Cc1cccn2c(=O)cc(CN3C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C3)nc12 1529172426 LRJLAFQTPKBBSU-DZGCQCFKSA-N 380.470 -0.313 0 50 GBAA CN(C)S(=O)(=O)N1CCC(N2CCC[C@H](C(=O)N3CCOCC3)C2)CC1 71747143 RSNXFAPURUQOIY-HNNXBMFYSA-N 388.534 -0.172 0 50 GBAA CCn1ncnc1CN1C[C@H]2CN(c3nc(N)nc4[nH]cnc34)C[C@@]2(CO)C1 1775980661 GOLADCCOBUZIGD-APPDUMDISA-N 384.448 -0.523 0 50 GBAA CN(C)S(=O)(=O)N1CCO[C@@H]2CC[C@H](C(=O)NCc3cnn(C)c3)C[C@H]21 2356168149 RLNRZTATWLUBBJ-RRFJBIMHSA-N 385.490 -0.288 0 50 GBAA O=C(CN1C(=O)COc2cccnc21)N1CCC[C@H](C(=O)N2CCOCC2)C1 95526088 NGXRWTRSMPSARM-AWEZNQCLSA-N 388.424 -0.096 0 50 GBAA COc1ccc(C(=O)OC[C@@H]2O[C@H](n3ccc(N)nc3=O)[C@@H](O)[C@@H]2O)cc1 215977553 LYHXESJFGZDRJV-ATGSNQNLSA-N 377.353 -0.690 0 50 GBAA Cn1cnnc1SCC(=O)N1CCN(C(=O)C2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21 95508352 ZQZZFIBLDNFYDF-NWDGAFQWSA-N 399.498 -0.846 0 50 GBAA Cc1cc(C)n(CCCN(C)C(=O)N[C@@H]2C[C@H]3C(=O)N(C)CC(=O)N3C2)n1 584899822 RSQQQVOIJFCFPE-CABCVRRESA-N 376.461 -0.027 0 50 GBAA COC1(C(=O)N2CCCNC(=O)C2)CCN(Cc2cn(CCO)nc2C)CC1 1857732178 GGRQPZPVYBXMIH-UHFFFAOYSA-N 393.488 -0.487 0 50 GBAA O=C(c1cccc2ncnn12)N1CCCN(S(=O)(=O)N2CCOCC2)CC1 2356159260 SMVFFNWSXROXRX-UHFFFAOYSA-N 394.457 -0.546 0 50 GBAA COc1ccc(C(=O)N2CCN(c3cc(O)nc(N)n3)CC2)cc1OCCN 426419992 LQKBGQUPTRKVKC-UHFFFAOYSA-N 388.428 0.073 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(CC(=O)Nc2ccc(Cl)cn2)C[C@H]1O 1529161417 IONZTFIBKBKVDI-CMPLNLGQSA-N 376.866 -0.142 0 50 GBAA COCC(=O)N1CCN(C(=O)CN(C)c2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]21 1565513218 LYWWAKBXXTVEFX-CVEARBPZSA-N 395.481 -0.394 0 50 GBAA COc1cccc(CN2CCN(C(=O)c3n[nH]c(-n4cnnc4)n3)CC2=O)c1 1875245772 PYOUFPZHCVYXJN-UHFFFAOYSA-N 382.384 -0.121 0 50 GBAA CCNC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(C)c(C)[nH]c2=O)CN1C(=O)COC 96151237 DMWBGXVXKOKLOH-OCCSQVGLSA-N 378.429 -0.526 0 50 GBAA O=C([C@@H]1CNC[C@@H](C(=O)N2CCN(c3ncccn3)CC2)C1)N1CCOCC1 247763274 ITWMCPOTGKGQAC-HOTGVXAUSA-N 388.472 -0.790 0 50 GBAA CS(=O)(=O)N1C[C@@H]2CN(C(=O)c3ccc4c(c3)OCO4)C[C@]2(C(=O)O)C1 1565531266 ZTZNDMDSTVJYHY-ZBEGNZNMSA-N 382.394 -0.167 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)Cn2cnc3ccccc3c2=O)C[C@H]1O 1857709967 BECTYVPECQXRIX-SWLSCSKDSA-N 394.453 -0.893 0 50 GBAA CS[C@@H](C(=O)NCC1(C(N)=O)CN(C(=O)[C@H]2COC(=O)O2)C1)C(C)(C)C 1875346162 VJYHEPOOIOGLMR-ZJUUUORDSA-N 387.458 -0.270 0 50 GBAA CN(C)S(=O)(=O)N1CC[C@]2(O)CCN(c3ncnc4[nH]cnc34)C[C@@H]2C1 95358168 CRMHMKUQISFQPO-IAQYHMDHSA-N 381.462 -0.578 0 50 GBAA O=C1CO[C@]2(CCN(C(=O)CCN3C(=O)c4ccccc4S3(=O)=O)C2)CN1 1775981788 IFSJHQLFAAMZTH-QGZVFWFLSA-N 393.421 -0.661 0 50 GBAA CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)NCC(N)=O 4760916 IMYKSWDXAZIGJB-ZDUSSCGKSA-N 396.469 -0.248 0 50 GBAA O=C(Cn1cc2ccccc2n1)N1CCN(CCO)[C@@H]2CS(=O)(=O)C[C@@H]21 95361591 NLFGUYORDNONKY-CVEARBPZSA-N 378.454 -0.662 0 50 GBAA COCCOCC(=O)N1C[C@H]2CN(C(=O)c3cncc(F)c3)C[C@@]2(CO)C1 1772708842 LFYWJFHVNWKBRS-KBXCAEBGSA-N 381.404 -0.223 0 50 GBAA CC(C)(C)c1cc(CN2C[C@@H]3CN(C(=O)Cn4cnnn4)C[C@]3(CO)C2)[nH]n1 1772809315 SORPKDLKHZBLDU-ACJLOTCBSA-N 388.476 -0.353 0 50 GBAA O=C(c1nc2ncccn2n1)N1CC[C@]2(C1)Cn1c(CCCO)nnc1CO2 1857691014 RYPJRHQDUFATLJ-KRWDZBQOSA-N 384.400 -0.544 0 50 GBAA O=C(CN1CCN(C(=O)c2nc[nH]n2)CC1)Nc1nnc([C@H]2CCCO2)s1 67847491 PHIWVXWKQPYRLR-SNVBAGLBSA-N 392.445 -0.096 0 50 GBAA CN(CCCc1cnn(C)c1)C(=O)[C@H]1CNC[C@@H](C(=O)N2CCOCC2)C1 91321580 MCLXCDPIODJDRP-SJORKVTESA-N 377.489 -0.104 0 50 GBAA CNC(=O)CN(C)Cc1ccc(OC[C@@H](O)CN2CCOCC2)c(OC)c1 95507276 JUUAIDCWBYHVTQ-INIZCTEOSA-N 381.473 -0.055 0 50 GBAA COC(=O)[C@H]1CN(C(=O)NCc2ccnc(N3CCN(C)CC3)c2)CCO1 331624418 SLVRKTHJFCPWDK-OAHLLOKOSA-N 377.445 -0.083 0 50 GBAA CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)N1CCN(c2nc(C)cnc2C)CC1 584893445 CGNGYIWBIBYYNN-ZIAGYGMSSA-N 383.474 -0.263 0 50 GBAA CN(C)Cc1ccc(N2CCN(C(=O)CNS(=O)(=O)C3CC3)CC2)nc1 952845048 JKNDERMQQOCJCM-UHFFFAOYSA-N 381.502 -0.126 0 50 GBAA O=C1CO[C@@]2(CCN(C(=O)CCN3C(=O)c4ccccc4S3(=O)=O)C2)CN1 1775981785 IFSJHQLFAAMZTH-KRWDZBQOSA-N 393.421 -0.661 0 50 GBAA NCC(=O)N1[C@H]2CC[C@@H]1CNC(=O)c1cc(F)ccc1OCCNC(=O)C2 1857707556 CJGFSBKJHIRGDN-QWHCGFSZSA-N 378.404 -0.228 0 50 GBAA NS(=O)(=O)CCCC(=O)N1CC[C@@H](O)[C@](Cc2ccccc2)(C(=O)O)C1 2100544627 BXQHJCQRMQUPHK-RHSMWYFYSA-N 384.454 -0.038 0 50 GBAA CCn1nccc1N1CCC[C@H](NS(=O)(=O)c2cc(C(N)=O)n(C)c2)C1=O 275368605 WWBYRPRRPNXQKB-LBPRGKRZSA-N 394.457 -0.186 0 50 GBAA CN1CCN(C(=O)[C@H]2CN(Cc3ccccc3OCC(=O)O)CCN2)CC1 72166433 CHBUYGOCSVNXJP-MRXNPFEDSA-N 376.457 -0.302 0 50 GBAA CC(C)c1cc(C(=O)N2CCN(C)[C@@H]3CS(=O)(=O)C[C@@H]32)nc2ncnn12 77288004 KFSCLHOYOHIVQF-KGLIPLIRSA-N 378.458 -0.199 0 50 GBAA Cc1nnc(CN2C[C@@H]3CN(C(=O)CCn4cnnn4)C[C@@]3(CO)C2)s1 1772711402 YGHRWMOYVLHEOO-IUODEOHRSA-N 378.462 -0.824 0 50 GBAA CCOCC(=O)N1CCC(C(=O)N2CC[C@H](O)[C@@]3(CCCNC3=O)C2)CC1 1857686259 NRLOQFQUQOWRML-HNAYVOBHSA-N 381.473 -0.249 0 50 GBAA CCN1CC[C@H](NC(=O)C[C@H]2CN(Cc3nnn(C)n3)C3(CCC3)CO2)C1=O 2325785173 HHLUIURAQCMPNG-KBPBESRZSA-N 391.476 -0.539 0 50 GBAA CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 39189042 LPTITAGPBXDDGR-LEOABGAYSA-N 390.341 -0.367 0 50 GBAA biogenic O=C(O)c1c(S(=O)(=O)N2CCN(CCO)CC2)sc2c1CCNC2 67739385 GDWXSHCIYNXVND-UHFFFAOYSA-N 375.472 -0.609 0 50 GBAA Cc1cn(CC(=O)N2CCc3c(ncnc3N3CCOCC3)C2)c(=O)[nH]c1=O 71661396 FJOFZAQOIHVCDI-UHFFFAOYSA-N 386.412 -0.943 0 50 GBAA NCCNC(=O)[C@H]1CCCN(C(=O)CNC(=O)c2cnc3ccccc3c2O)C1 262550995 RSJIQDMWCHYMRA-ZDUSSCGKSA-N 399.451 -0.016 0 50 GBAA Cc1cn(CC(=O)N2CCC3(CC2)NCC(C)(C)CNC3=O)c(=O)nc1O 1772809782 DSUIMOLVYKBLHM-UHFFFAOYSA-N 377.445 -0.636 0 50 GBAA CNc1ncccc1C(=O)N[C@H]1C[C@H](C(=O)NCCN2CCOCC2)C[C@@H]1O 2100482246 LDTPGKQIEGQRIY-BPUTZDHNSA-N 391.472 -0.559 0 50 GBAA O=C1CC[C@H](N2Cc3ccc(C(=O)N=c4cc(C(=O)O)[nH][nH]4)cc3C2=O)C(=O)N1 2325897450 XLKFXBDBJVGLTC-LBPRGKRZSA-N 397.347 -0.457 0 50 GBAA COC(=O)c1cnc(N2C[C@H]3[C@H](C2)[C@H](O)[C@@H](O)[C@H](C)[C@@H]3C(=O)NC(C)C)cn1 2356141415 ADIFJTICRPYFDD-CXGUPBIPSA-N 392.456 -0.172 0 50 GBAA Cc1nc(CN2CCN(C(=O)Cn3nnnc3CN(C)C(C)C)CC2)no1 95524623 ZWOCUZFPOLBWQF-UHFFFAOYSA-N 377.453 -0.451 0 50 GBAA COCCCN1C(=O)[C@H]2[C@H](C1=O)[C@]1(N[C@H]2[C@H](C)O)C(=O)Nc2ccc(F)cc21 253380656 BGYYNXORXNANIB-BSJNAPPTSA-N 391.399 -0.037 0 50 GBAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3cn(C)nc3C)[C@H]2SC1 17080543 KOIJQMYNQDDVJK-XHDPSFHLSA-N 394.409 -0.356 0 50 GBAA Cc1cc(CNS(=O)(=O)c2ccc3c(c2)CCN(C(=O)[C@@H](N)CO)C3)no1 77484706 QYPGNELPBCBAQB-INIZCTEOSA-N 394.453 -0.334 0 50 GBAA COC(=O)[C@@H]1O[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 253502324 DPOQCELSZBSZGX-XLFUENPSSA-N 376.314 -0.758 0 50 GBAA in-vitro CN(C)C(=O)CN1CC[C@@H](NC(=O)CCc2n[nH]c3c2CCCC3)[C@H](O)C1 299784938 IKGSGAGYNFUATQ-IAGOWNOFSA-N 377.489 -0.139 0 50 GBAA Cc1cc(C)n(CCNC(=O)Cn2nnnc2CN2CCC(C)CC2)c(=O)n1 95502329 AKDDJRULWMVAOP-UHFFFAOYSA-N 388.476 -0.105 0 50 GBAA CC(=O)N[C@@H]1[C@H](Oc2ccc(Br)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O 245255275 GXARGJWDSNIGDI-XVIXHAIJSA-N 376.203 -0.228 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1cn(-c2ccccc2)nn1 1704338123 LKAWJXMWCGXPJV-WFASDCNBSA-N 379.442 -0.097 0 50 GBAA COCCn1nnc([C@@H]2CN(c3cc(N4CCC(O)CC4)ncn3)CCO2)n1 1857719185 GIWWQKCALIBTIH-AWEZNQCLSA-N 390.448 -0.352 0 50 GBAA Cn1ncc2c1CCCN(C(=O)[C@@H]1c3cnn(C)c3CCN1S(C)(=O)=O)C2 1875395828 MZMWYXYOFSZMBT-INIZCTEOSA-N 392.485 -0.013 0 50 GBAA Cc1cc(F)ccc1S(=O)(=O)NCC(=O)NCCc1nc(N)cc(O)n1 222368442 OFPIZYMHXSYWSA-UHFFFAOYSA-N 383.405 -0.151 0 50 GBAA CN(C)C(=O)CO[C@@H]1COCC[C@H]1NC(=O)Cn1c(=O)oc2ccccc21 222468929 KGASGEHOFDNDHB-IUODEOHRSA-N 377.397 -0.027 0 50 GBAA CS(=O)(=O)NCCC(=O)N[C@H]1C2CN3CCN(C2)CC1(c1ccccc1)C3 670437246 CIVVLRQLGPJOTL-OBONGRFPSA-N 392.525 -0.391 0 50 GBAA O=C(Cn1cnnn1)N[C@@H]1C[C@@H](C(=O)NCc2cccn3nccc23)CC[C@H]1O 2100483422 SLXPPADHFQJGON-JGGQBBKZSA-N 398.427 -0.717 0 50 GBAA CCc1nc[nH]c1C(=O)N[C@@H]1CCN(C(=O)Cc2cn(CC)nn2)C[C@@H]1O 2325829471 KRMFKORHWNLPEZ-KGLIPLIRSA-N 375.433 -0.482 0 50 GBAA Cn1c(=O)c2c(nc(NC[C@H](O)CO)n2Cc2ccc(Cl)cc2)n(C)c1=O 1127224 NXLZVQNVPKRSIX-LBPRGKRZSA-N 393.831 -0.100 0 50 GBAA CCCCOCC(=O)N1CCN(CC(=O)N(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21 77299718 QXMDFPXWIHAHIR-KGLIPLIRSA-N 375.491 -0.799 0 50 GBAA CS(=O)(=O)N(CC(=O)O)C[C@H]1CN(C(=O)Cc2ccccc2F)CCO1 262990974 VNNUKCQIIPNUST-CYBMUJFWSA-N 388.417 -0.058 0 50 GBAA CN(C)c1nc(N)cc(-c2ccc(C(=O)N3CCNC(=O)[C@@H]3CCO)cc2)n1 426521572 YEGUJAVECFPVRJ-HNNXBMFYSA-N 384.440 0.115 0 50 GBAA CN1CC[C@]2(C(=O)NCCn3cccn3)CCCN(S(=O)(=O)N(C)C)[C@H]2C1 1857691147 WCCLGUKIGLKTRZ-DOTOQJQBSA-N 398.533 -0.408 0 50 GBAA Cn1c(C(=O)N2CCN3[C@@H](c4ccccc4)COC[C@H]3C2)cc(=O)n(C)c1=O 1857738625 QJMLAEHSFIGDLW-NVXWUHKLSA-N 384.436 -0.018 0 50 GBAA CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 3860470 LPTITAGPBXDDGR-LJIZCISZSA-N 390.341 -0.367 0 50 GBAA in-vitro CS(=O)(=O)c1ccc(N2CCN(C[C@]3(O)CNCCOC3)CC2)c(F)c1 77301127 BMLLNCHWDNQMOL-QGZVFWFLSA-N 387.477 -0.298 0 50 GBAA CSCc1noc(CNC(=O)[C@@H]2CNC[C@@H](C(=O)N3CCOCC3)C2)n1 247490964 BKUBVNZEDTXPBS-RYUDHWBXSA-N 383.474 -0.367 0 50 GBAA O=C(NCc1nc(O)c2ccccc2n1)c1cn(CCN2CCNCC2)nn1 426383303 OMFIXKQQAOBIHY-UHFFFAOYSA-N 382.428 -0.238 0 50 GBAA Cc1cccn2c(=O)cc(CN3C[C@H](CS(=O)(=O)N(C)C)[C@@H](O)C3)nc12 1615954898 LRJLAFQTPKBBSU-HIFRSBDPSA-N 380.470 -0.313 0 50 GBAA Cc1nc(N2CCOCC2)sc1C(=O)N[C@@H]1C[C@H]2C(=O)NCC(=O)N2C1 1857729763 SBQPPMPXVISSOG-MNOVXSKESA-N 379.442 -0.883 0 50 GBAA COc1cccc(CN2CCC[C@](O)(CN3CCN(CC(N)=O)CC3)C2=O)c1 67713946 FBWHTXVTABZMLL-FQEVSTJZSA-N 390.484 -0.348 0 50 GBAA O=C(O)CN1CCCC[C@H](N2CCN(S(=O)(=O)c3cccnc3)CC2)C1=O 888094183 DHVMCIRVIJSNLL-HNNXBMFYSA-N 396.469 -0.146 0 50 GBAA CN(Cc1cc[nH]n1)C(=O)[C@H]1CC[C@@H](O)[C@H](NC(=O)CCS(C)(=O)=O)C1 2100478168 WSBIZIQZVKBNHE-IACUBPJLSA-N 386.474 -0.551 0 50 GBAA COCCN1C(=O)[C@]2(CCN(C(=O)CNS(C)(=O)=O)C2)c2ccccc21 2100556144 FBAROCXGOPSJHV-KRWDZBQOSA-N 381.454 -0.301 0 50 GBAA CC1(O)CN(C(=O)CNc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)C1 2325897415 WKCFLWPZRWASQC-AWEZNQCLSA-N 386.408 -0.547 0 50 GBAA CC(=O)N1CC[C@@H](NC(=O)c2nccnc2C(=O)N2CCCCC2)[C@H](O)C1 244633263 FZXMCZSKHMEYPY-ZIAGYGMSSA-N 375.429 -0.186 0 50 GBAA CO[C@@H]1CC[C@H](C(=O)NCCCn2ccnn2)C[C@H]1NC(=O)Cn1cccn1 2100534636 RCHSCTIXFXKYNM-ARFHVFGLSA-N 389.460 -0.019 0 50 GBAA NS(=O)(=O)N1CC(C(=O)N2CC[C@@H]3CN(C(=O)CCC(F)F)CC[C@@H]32)C1 2325878124 FKUKGRCIFNPNMR-PWSUYJOCSA-N 394.444 -0.384 0 50 GBAA Cc1nc(C(=O)N2CCNS(=O)(=O)CC2)nc(N2CC[C@@H](N(C)C)C2)c1C 1875404192 ZBQFNDYOXTVJMM-CQSZACIVSA-N 396.517 -0.391 0 50 GBAA Cc1nnnn1CCC(=O)N[C@@H]1C[C@@H](C(=O)NCc2cscn2)CC[C@H]1O 1940194974 GIFIIDBGTYYMMH-IACUBPJLSA-N 393.473 -0.210 0 50 GBAA COCCNC(=O)c1ccc2c(c1)N(C)[C@@H](CC(=O)NCC(=O)N(C)C)CO2 71753637 FNUKSKQLNXBLEG-AWEZNQCLSA-N 392.456 -0.146 0 50 GBAA O=S1(=O)C[C@H]2NCCN(c3ccnc(N4CCC(CCO)CC4)n3)[C@H]2C1 220194041 CUUUKBMTSOWQJX-CABCVRRESA-N 381.502 -0.349 0 50 GBAA C[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)CCN1S(=O)(=O)c1cn(C)cn1 267053937 KLZGYDGQNBRDLS-LLVKDONJSA-N 388.475 -0.763 0 50 GBAA O=C(NCC(=O)N1CCC[C@H](CNC(=O)[C@H]2CCCN2)C1)c1ncccc1O 495576827 KBUGKWVSPSFDJE-ZIAGYGMSSA-N 389.456 -0.376 0 50 GBAA Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CC[C@@]45OCCN4C(=O)C[C@@H]35)ccc21 1857727776 ZTEGXSWPCOOPIL-PBHICJAKSA-N 392.437 -0.401 0 50 GBAA O=C(NCc1nc(-c2ccncc2)n[nH]1)c1cnc(Cn2cncn2)nc1O 91677587 DHGFKJLTNDBPLJ-UHFFFAOYSA-N 378.356 -0.068 0 50 GBAA CC[C@@H](CO)N1CCN(CC(=O)N2CCc3cc(S(N)(=O)=O)ccc32)CC1 332345869 TTZDTXISBWBWAS-HNNXBMFYSA-N 396.513 -0.388 0 50 GBAA NS(=O)(=O)c1ccc(N2CCN(C(=O)C(=O)N3C[C@H]4CC[C@H]4C3)CC2)cc1 1875331967 HHTZFBBUIRGCBZ-OKILXGFUSA-N 392.481 -0.149 0 50 GBAA CC(C)(C(=O)N1CCC[C@H](S(=O)(=O)N2CCOCC2)C1)S(C)(=O)=O 408153058 HZDZHSPEGJBZIN-LBPRGKRZSA-N 382.504 -0.537 0 50 GBAA O=C1NC(=O)[C@H](CCC(=O)N2CCCN(C(=O)CN3CCCCCC3)CC2)N1 1529119357 VCLFNPNWUCUBEK-HNNXBMFYSA-N 393.488 -0.089 0 50 GBAA O=S1(=O)C[C@H]2NCCN(c3ccnc(N4C[C@@H]5CC[C@H](C4)[C@@H]5O)n3)[C@H]2C1 1565515097 RWIHXTRCYXESIC-AQRJEWBLSA-N 379.486 -0.741 0 50 GBAA O=C(COc1ccccc1)N1C[C@H]2CN(C(=O)Cn3cnnn3)C[C@]2(CO)C1 1772705536 NTPCAPINCXFQLY-RDTXWAMCSA-N 386.412 -0.969 0 50 GBAA Cc1cc(C[C@@H]2CN(CCn3cnc4c3c(=O)n(C)c(=O)n4C)C[C@H]2O)n[nH]1 1875242312 RVMNZJZWMAOGFK-TZMCWYRMSA-N 387.444 -0.999 0 50 GBAA O=C(COc1ccc2nncn2n1)N1CCOC[C@@](O)(CN2CCCC2)C1 77453963 LPUWTQNDNBOLKS-QGZVFWFLSA-N 376.417 -0.811 0 50 GBAA COc1nc(C(=O)NS(=O)(=O)CC[C@@H]2NC(=O)NC2=O)cc2ccccc12 253424574 HYJJBRGPMGZSMS-NSHDSACASA-N 392.393 -0.099 0 50 GBAA CN(C)S(=O)(=O)[C@@H]1CN(Cc2cn(C)c(=O)n(C)c2=O)C[C@H]1C(F)(F)F 289888603 WIHJHGYOMBCERX-GHMZBOCLSA-N 398.407 -0.662 0 50 GBAA Cc1cc(C)n2nc(C(=O)N[C@@H]3[C@@H]4CCO[C@@H]4[C@H]3NS(C)(=O)=O)cc2n1 1074602444 POHUXFPWCRJTFH-PUPMMZHASA-N 379.442 -0.219 0 50 GBAA C[C@H]1CN(C(=O)CN2CCCN(C(=O)[C@@H]3CCC(=O)NC3)CC2)C[C@@H](C)O1 1529144116 MAIXNUOSTXTWFY-OWCLPIDISA-N 380.489 -0.317 0 50 GBAA CCOC(=O)[C@@H]1CCCCN1C(=O)CCn1nnnc1CN1CCOCC1 20776390 GGKIFASOHOXKTA-AWEZNQCLSA-N 380.449 -0.160 0 50 GBAA CS(=O)(=O)N1CCN(C(=O)CCc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]21 212496467 WNLBWNIOLCWQBF-CABCVRRESA-N 386.495 -0.111 0 50 GBAA Cc1cnc(C(=O)N2C[C@@H]3[C@H](C2)[C@@H]2CC[C@H]3N2C(=O)CN2C(=O)CNC2=O)cn1 1857700959 DZHAXJDVQZKSAE-CUFDPUGPSA-N 398.423 -0.602 0 50 GBAA CS(=O)(=O)NCCNC(=O)[C@H]1CC[C@H](NC(=O)c2ccncc2)[C@@H](O)C1 1875250292 MRFYAJFYQPBSOJ-IHRRRGAJSA-N 384.458 -0.994 0 50 GBAA O=S(=O)(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCOCC1 4868874 SKHPSJOWOKBAHU-UHFFFAOYSA-N 376.456 -0.272 0 50 GBAA CNC(=O)c1cc(S(=O)(=O)N2CCC([C@@]3(C)NC(=O)NC3=O)CC2)cn1C 443477766 SWFWCPWFNOLFCJ-MRXNPFEDSA-N 397.457 -0.617 0 50 GBAA O=C(NCC(=O)N1CCC[C@@H](CNC(=O)[C@@H]2CCCN2)C1)c1ncccc1O 495576824 KBUGKWVSPSFDJE-KBPBESRZSA-N 389.456 -0.376 0 50 GBAA COC(=O)[C@]1(CO)N[C@H](c2cc3c(cc2OC)CCC3)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 65430293 SASNPIYJVCLPMC-AXHMDWHKSA-N 388.420 -0.037 0 50 GBAA CCOc1ccc(CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2NC(C)=O)cc1OC 245255081 FJQYNWJMDDZCMM-DFBDCSAJSA-N 385.413 -0.446 0 50 GBAA CN1CCO[C@@H](CNC(=O)c2cncc(C(=O)NC[C@@H]3CN(C)CCO3)c2)C1 263642842 BJPIFDJUXMRXRI-CALCHBBNSA-N 391.472 -0.798 0 50 GBAA Cn1ncc(C(F)(F)F)c1S(=O)(=O)N1CCC[C@]2(C1)NC(=O)NC2=O 1475258116 QIARUXVFWGMQHZ-LLVKDONJSA-N 381.336 -0.198 0 50 GBAA Cc1nc2c(c(=O)n1C)CN(S(=O)(=O)CC[C@H]1CCS(=O)(=O)C1)C2 1857689647 UQCLGHSEZHONHG-LLVKDONJSA-N 375.472 -0.441 0 50 GBAA CC(C)=CCN1CCN(C(=O)Cn2cccnc2=O)[C@H]2CS(=O)(=O)C[C@H]21 72448581 NKQKGERPRMCTRE-CABCVRRESA-N 380.470 -0.481 0 50 GBAA COCCCn1cnnc1CNC(=O)N1CCC2(CC1)CN(C)C(=O)CO2 426628111 CDYWSHFCTAQRKW-UHFFFAOYSA-N 380.449 -0.153 0 50 GBAA COCc1nnc(N2C[C@@H](C(=O)N3C[C@H]4[C@@H](C3)[C@@H]4C(=O)OC)CC2=O)s1 1857717537 XTMNZLAECKNTGR-QISWUMQESA-N 380.426 -0.085 0 50 GBAA NCCCOCCOc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 1875300310 XMDUWFQWBLHKJQ-GFCCVEGCSA-N 375.381 -0.168 0 50 GBAA Cc1ccc(S(N)(=O)=O)cc1C(=O)N1CC[C@@H](O)[C@@]2(CCCNC2=O)C1 2356161925 QAILBRGXAMQOHT-RHSMWYFYSA-N 381.454 -0.254 0 50 GBAA CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)Cc1ccc3c(c1)OCO3)C2 276476402 YELPPWYDQSUXAF-UHFFFAOYSA-N 387.396 -0.553 0 50 GBAA O=C(Cn1cnnn1)NC[C@@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1 299760619 INYNXKUYCYHOLX-MRXNPFEDSA-N 391.476 -0.861 0 50 GBAA O=C(O)CN1CCCC[C@@H](N2CCN(S(=O)(=O)c3cccnc3)CC2)C1=O 888094184 DHVMCIRVIJSNLL-OAHLLOKOSA-N 396.469 -0.146 0 50 GBAA Cn1c(=O)n(C)c2cc(S(=O)(=O)N3C[C@H]4COC[C@@H](C3)C(=O)N4)ccc21 1875244254 ORNTWBKEHCEWTD-MNOVXSKESA-N 380.426 -0.988 0 50 GBAA COCCN1CCN(C(=O)Cc2cnc3ccccn23)[C@H]2CS(=O)(=O)C[C@H]21 82108583 MXCXIVLADYMNPB-CVEARBPZSA-N 392.481 -0.167 0 50 GBAA COc1ccc(C(=O)OC[C@@H]2O[C@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)cc1 101361619 LYHXESJFGZDRJV-MYPMTAMASA-N 377.353 -0.690 0 50 GBAA COCCN1CC[C@@H](NC(=O)C(=O)NC[C@@]2(c3cnn(C)c3)CCCO2)C1 930010405 SZEWQQAADNFGCA-CRAIPNDOSA-N 379.461 -0.621 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)CN1CCOc2ccccc2C1 1704339645 USUZTYUZHGWMGS-JKSUJKDBSA-N 397.497 -0.096 0 50 GBAA Cc1nc(N(C)C)nc(N2CCO[C@](C)(CNC(=O)C[C@@H]3CCNC3=O)C2)n1 1775991398 KFBSIRRYFUTETN-SCLBCKFNSA-N 391.476 -0.516 0 50 GBAA CS(=O)(=O)N1CCCNC(=O)c2ncccc2OCCNC(=O)CCC1 1857710975 FHKFPTHDFZPWMH-UHFFFAOYSA-N 384.458 -0.248 0 50 GBAA Cn1nnc([C@@H]2CN(S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CCO2)n1 2356145872 LRMRGCHZVIZXAU-ZDUSSCGKSA-N 378.414 -0.143 0 50 GBAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCCNC(C)=O)c(F)c1 72151178 GRFZENICBURAPT-INIZCTEOSA-N 380.420 -0.223 0 50 GBAA C[C@@H](NC(=O)c1cn(CCN2CCNCC2)nn1)c1cn2ncsc2n1 77393823 PHMPKMSMBWJOSA-LLVKDONJSA-N 375.462 -0.222 0 50 GBAA Cc1noc2ncc(S(=O)(=O)NC(=O)N3Cc4[nH]c(=N)nc(O)c4C3)cc12 2325813529 USFMGKRQHCLXDE-UHFFFAOYSA-N 391.369 -0.147 0 50 GBAA CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4353235 LPTITAGPBXDDGR-RBGFHDKUSA-N 390.341 -0.367 0 50 GBAA biogenic,in-vitro Cc1noc(C)c1S(=O)(=O)NCC[C@H]1CN(c2cnn(C)c(=O)c2)CCO1 77440736 GYXMGQVXQWPSIF-AWEZNQCLSA-N 397.457 -0.041 0 50 GBAA CCc1cc(N2C[C@H](O)[C@H](CS(=O)(=O)N(C)C)C2)nc(N2CCOCC2)n1 1529094686 JMSXWXHXGOYAOZ-ZFWWWQNUSA-N 399.517 -0.436 0 50 GBAA Cc1nnc(SCC(=O)N[C@H]2COC[C@H]2CS(=O)(=O)N(C)C)s1 1704300199 WIQVGDPSPGUQEK-UWVGGRQHSA-N 380.517 -0.039 0 50 GBAA Cc1nnc(CN2C[C@H]3CN(C(=O)CCn4cnnn4)C[C@@]3(CO)C2)s1 1772711404 YGHRWMOYVLHEOO-SWLSCSKDSA-N 378.462 -0.824 0 50 GBAA CN1CCn2nc(C(=O)NCC[C@@H]3CCCCN3S(C)(=O)=O)cc2C1=O 1857670312 HAVDRCQODVLQNG-LBPRGKRZSA-N 383.474 -0.097 0 50 GBAA COC(=O)CC[C@H]1C[C@@H](NC(=O)C(=O)N[C@@H]2CCC[C@@H]2N2CCNCC2)C1 2325775783 NZTXWXHXLBCJQW-QXSJWSMHSA-N 380.489 -0.223 0 50 GBAA COc1ccccc1/C=C/CN1CCNC(=O)[C@@H]1CC(=O)NCc1nnn[nH]1 72129566 GIVGGKNWTUJYBB-YVZNUBBCSA-N 385.428 -0.272 0 50 GBAA COc1coc(C(=O)NCC[C@@H]2CN(c3cnn(C)c(=O)c3)CCO2)cc1=O 72154346 OEEFKBVXOYOTSN-CYBMUJFWSA-N 390.396 -0.233 0 50 GBAA CC(=O)N1CC[C@@H](NC(=O)c2cnc(N3CCN(C)CC3)nc2C)[C@H](O)C1 426369121 FTSJHRDDJFCJNY-HZPDHXFCSA-N 376.461 -0.752 0 50 GBAA Cc1c(-c2cc(C(=O)N3CCN(C)[C@@H]4CS(=O)(=O)C[C@@H]43)no2)cnn1C 77376772 WUMJHMBSXXZGGK-KGLIPLIRSA-N 379.442 -0.063 0 50 GBAA CS(=O)(=O)NC1CCN(C(=O)[C@H]2OCC(=O)N[C@@H]2c2ccccc2)CC1 1529179369 AKKFQSRAKBFUOF-CVEARBPZSA-N 381.454 -0.217 0 50 GBAA O=C(CCn1nnnc1CN1CCOCC1)NC[C@@H]1COc2ccccc2O1 20909186 HVYPRCYONSMEOB-CQSZACIVSA-N 388.428 -0.148 0 50 GBAA Cc1nc[nH]c1C(=O)N1CCN(C(=O)c2ccccn2)[C@@H]2CS(=O)(=O)C[C@@H]21 72481378 CPKXMLUKYDULIW-KGLIPLIRSA-N 389.437 -0.123 0 50 GBAA COCCN1C(=O)[C@H]2[C@H](C1=O)[C@]1(N[C@H]2[C@H](C)O)C(=O)Nc2ccc(F)cc21 253381330 DIQKBRZOZFXDEA-DQIPAHNFSA-N 377.372 -0.427 0 50 GBAA COCCc1nc(CNC(=O)[C@H]2CC(=O)N(c3nnc(COC)s3)C2)no1 1857722390 UQWRYVVZOXROBR-VIFPVBQESA-N 396.429 -0.074 0 50 GBAA CN1Cc2c(NC(=O)C(=O)NCCN3CCCS3(=O)=O)cccc2C1=O 2325895265 OFAYDNMREJWUNO-UHFFFAOYSA-N 380.426 -0.638 0 50 GBAA COCCOCCOCCOCCNCCOCCOCCOCCOC 146934560 SHQDRKKVZPNSTN-UHFFFAOYSA-N 397.509 -0.032 0 50 GBAA in-vitro Cn1ncnc1NS(=O)(=O)c1ccc(S(=O)(=O)NCC(C)(C)O)cc1 170598626 BWZQJIZVEKPFAL-UHFFFAOYSA-N 389.459 -0.335 0 50 GBAA Cc1nc(C)c(C(=O)NC[C@H]2CCCN(C(=O)CN3C(=O)CNC3=O)C2)o1 825302625 QUECOBHWBQUWQU-GFCCVEGCSA-N 377.401 -0.188 0 50 GBAA CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 9209388 SFEQTFDQPJQUJM-MZXFEWSRSA-N 394.340 -0.557 0 50 GBAA CCNC(=O)[C@@H]1C[C@H](NC(=O)c2nc(C)c[nH]2)CN1CCN1CCOCC1 96140031 DPROZKKGNKFNBQ-GJZGRUSLSA-N 378.477 -0.641 0 50 GBAA CS(=O)(=O)N[C@@H]1[C@@H](NC(=O)c2cc3c([nH]c2=O)CCCC3)[C@H]2CCO[C@H]21 218900414 ZWLQYCARCRTXSE-AQNFWKISSA-N 381.454 -0.311 0 50 GBAA Cn1nc(Br)c2c(=O)n(CC(=O)N3CCC[C@@H]3C(=O)O)cnc21 269092976 WIQMDMOBWVBUEV-SSDOTTSWSA-N 384.190 -0.032 0 50 GBAA CO[C@H](C(=O)NCC1CCN(C(=O)Cn2[nH]nnc2=N)CC1)c1ccccc1 952970242 HTDGUUZDEACQSV-INIZCTEOSA-N 387.444 -0.172 0 50 GBAA CCS(=O)(=O)CC(=O)N1CCC2(CC1)c1nc[nH]c1CCN2C(=O)COC 95506707 HDYLZUYSRIVHSQ-UHFFFAOYSA-N 398.485 -0.307 0 50 GBAA Cc1cc(=O)n(CCN2CCCN(S(=O)(=O)N3CCCC3)CC2)c(O)n1 253536558 HZDWHHXEZULDNN-UHFFFAOYSA-N 385.490 -0.394 0 50 GBAA C[C@@H]1CC[C@H](CCC(=O)N2CCO[C@H](CN(CC(=O)O)S(C)(=O)=O)C2)O1 328602966 DMGSSVGIFJPQEM-MCIONIFRSA-N 392.474 -0.092 0 50 GBAA NC(=O)c1noc(CN2CC[C@]3(O)CCN(C(=O)N4CCCC4)C[C@@H]3C2)n1 1565514824 CEXURGRMMZRSLR-SJCJKPOMSA-N 378.433 -0.357 0 50 GBAA Cn1nnnc1[C@@H]1CN(C(=O)c2ccccc2N2CCC(=O)NC2=O)CCO1 2100537478 OCDYKOHFFDQJLN-ZDUSSCGKSA-N 385.384 -0.130 0 50 GBAA O=C(O)CN1C[C@@H]2COC[C@H](C1)N(c1ncc(F)c(N3CCOCC3)n1)C2 2356148065 FVLYLBFFZBVQIA-STQMWFEESA-N 381.408 -0.326 0 50 GBAA Cc1ccc(=O)n(CC(=O)N2CCN(CC3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)n1 72476600 OTPQAXOUKNJVGT-CABCVRRESA-N 380.470 -0.728 0 50 GBAA Cn1nc2n(c1=O)C[C@H](C(=O)N1CCC3(CC1)NCC(C)(C)CNC3=O)CC2 1800410323 PLNPNPVBAQZKHU-CYBMUJFWSA-N 390.488 -0.749 0 50 GBAA COCCNC(=O)[C@@H]1CCCN(C2CCN(C(=O)CCn3cnnn3)CC2)C1 71765566 DRCXGFJWIHOVIJ-OAHLLOKOSA-N 393.492 -0.471 0 50 GBAA COCCc1noc(CN2CCN(C(=O)C3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)n1 95506022 VWRNFEZXRCAKAM-QWHCGFSZSA-N 384.458 -0.522 0 50 GBAA CCN(CC)C(=O)[C@@H]1C[C@H](NC(=O)CCO)CN1C(=O)c1cnc(C)cn1 96130421 GPDYJQWSCKFOPG-ZFWWWQNUSA-N 377.445 -0.265 0 50 GBAA COC(=O)[C@@]12COC[C@@H]1CN(C(=O)CN1CCN(c3ncccn3)CC1)C2 1176975652 TZCXEEFXVRQOQW-KSSFIOAISA-N 375.429 -0.753 0 50 GBAA CO[C@@H]1CC[C@H](C(=O)NCCn2ccnn2)C[C@H]1NC(=O)Cc1[nH]cnc1C 2356162981 ODYILOZWOGNRQA-NUEKZKHPSA-N 389.460 -0.032 0 50 GBAA CC(=O)N1CCN(C(=O)c2nn(C)c3c2CCCC3)[C@H]2CS(=O)(=O)C[C@H]21 72438807 MUWVKORMOPMHTJ-CABCVRRESA-N 380.470 -0.231 0 50 GBAA O=C1CN(C(=O)[C@H]2CC[C@H]3OCCN(C(=O)Cc4cc[nH]n4)[C@@H]3C2)CCN1 1857736767 UXXRRWDIFJODMU-NWANDNLSSA-N 375.429 -0.693 0 50 GBAA CC1(C)CC[C@@H](CC(=O)N2CC(O)(CNC(=O)CSCC(N)=O)C2)OC1 1875346908 DIDICNPAQWSNQD-LBPRGKRZSA-N 387.502 -0.510 0 50 GBAA O=C1CN(C(=O)[C@@H]2C[C@H](O)[C@@H](NC(=O)CCc3cnccn3)C2)CCCN1 2356146553 KWRJSGGOFQANBO-QEJZJMRPSA-N 375.429 -0.987 0 50 GBAA O=C(C[C@H]1COCCN1C(=O)C1CC2(C1)NC(=O)NC2=O)NC1CC=CC1 72417939 PWODFVJMMZPWJK-HLZQHVJHSA-N 376.413 -0.573 0 50 GBAA COc1ccc([C@H]2NC(=O)CO[C@@H]2C(=O)NCc2nc(O)n[nH]2)cc1OC 1529167935 SYPLKQKHDODZOI-KGLIPLIRSA-N 377.357 -0.600 0 50 GBAA CN1C[C@H]2COC[C@@H]1CN(S(=O)(=O)c1ccc3c(c1)n(C)c(=O)n3C)C2 1704308609 FWWZESSYMOHNJJ-OLZOCXBDSA-N 380.470 -0.172 0 50 GBAA Cn1ncc2c(N)nc(N3CCC[C@@](O)(CN4CCS(=O)(=O)CC4)C3)nc21 1857724985 HZKKHPPIXRVCOM-MRXNPFEDSA-N 395.489 -0.993 0 50 GBAA O=C1C[C@H](C(=O)N2CC[C@@H]([C@@H]3CCN(C(=O)c4nnc5ccccn45)C3)C2)N1 1875389637 WARQHXKAMKAGAG-MGPQQGTHSA-N 382.424 -0.072 0 50 GBAA CS(=O)(=O)N(CC(=O)O)C[C@H]1CN(C(=O)Cc2cccs2)CCO1 262993598 VUXCSXGYKDIMFT-LLVKDONJSA-N 376.456 -0.136 0 50 GBAA COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CC[C@](O)(C(N)=O)C1 375671182 FOLSQTHMVZXQRQ-HNAYVOBHSA-N 388.424 -0.710 0 50 GBAA CS(=O)(=O)N1CCC[C@@H](CNC(=O)c2cnc3c(O)cccn3c2=O)C1 97742595 KVWQERROJSTQMI-NSHDSACASA-N 380.426 -0.199 0 50 GBAA O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)NS(=O)(=O)c1cnc2n1CCC2 408015702 CUOOFLYOTLNTRA-FCIDVOKBSA-N 390.421 -0.559 0 50 GBAA Cn1cnnc1SCC(=O)N1CCN(C(=O)C2CC2)[C@H]2CS(=O)(=O)C[C@H]21 1565511955 ZQZZFIBLDNFYDF-NEPJUHHUSA-N 399.498 -0.846 0 50 GBAA CN(C)S(=O)(=O)N[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(C(N)=O)cc2)C1 1857683748 XAILRRQUQNJKSY-NWDGAFQWSA-N 390.487 -0.619 0 50 GBAA CN1CCCN(C(=O)[C@@H]2C[C@@H](O)[C@H](NC(=O)CCc3ccnn3C)C2)CC1 1875251557 UVVVPXWKJPOVPZ-USXIJHARSA-N 377.489 -0.228 0 50 GBAA O=C(O)CN1C[C@@H]2CC[C@H](C1)[C@H]2NC(=O)CN1CCN(c2ncccn2)CC1 1857681491 LDSCCSVWIDOZMY-JLVBRIDZSA-N 388.472 -0.490 0 50 GBAA COC1(C(=O)N2CCN(c3nc[nH]n3)CC2)CCN(C[C@H]2CCC(=O)O2)CC1 1857701529 MPJSFMHVUKAETQ-CQSZACIVSA-N 392.460 -0.360 0 50 GBAA COC(=O)[C@H]1C[C@H]2CN(C(=O)COCC(N)=O)CC(=O)N2[C@H]1c1ccccc1 1857730674 YOYPDVAPZVEYGL-DEYYWGMASA-N 389.408 -0.538 0 50 GBAA O=C(Cn1cnnn1)N1CCC2(CCN(C3CCOCC3)CC2)[C@H](CO)C1 97696172 UPLCLXGAQFXQJF-HNNXBMFYSA-N 378.477 -0.225 0 50 GBAA CC(=O)N1CC[C@H](NC(=O)c2cnc(N3CCN(C)CC3)nc2C)[C@@H](O)C1 1565506189 FTSJHRDDJFCJNY-HOTGVXAUSA-N 376.461 -0.752 0 50 GBAA CNC(=O)c1ccc(CN2C[C@H]3CN(S(C)(=O)=O)C[C@@]3(C(=O)O)C2)cc1 1565510698 NYYQLHKOMRSJEP-YOEHRIQHSA-N 381.454 -0.176 0 50 GBAA CC(=O)NCC(=O)N1CCO[C@@]2(C[C@@H]3CC[C@H](C2)N3C(=O)c2cnc(O)[nH]2)C1 1857700863 ABPLNMKWKLBEMP-MCBXIFIFSA-N 391.428 -0.384 0 50 GBAA Cn1nncc1S(=O)(=O)N1CCC[C@H](S(=O)(=O)NC2CCCC2)C1 333338994 SLTLSIRIPSJFOI-LBPRGKRZSA-N 377.492 -0.170 0 50 GBAA CCN1CCNC(=O)[C@H]1CC(=O)N1CCC(c2nn(C)c(=O)n2CC)CC1 67688395 PQVRVVWXZWKZOH-CQSZACIVSA-N 378.477 -0.482 0 50 GBAA CCNC(=O)[C@@H]1C[C@H](NC(=O)c2cc(N)[nH]n2)CN1Cc1nc(CC)no1 96167160 LMAYYEDHPOVFFQ-ONGXEEELSA-N 376.421 -0.554 0 50 GBAA Nc1nc([C@@H]2CCOC2)cc(N2CCC(N3CCN(CCO)CC3)CC2)n1 426533802 OOMZWMHZGRFPKO-OAHLLOKOSA-N 376.505 0.141 0 50 GBAA CCC(=O)N[C@@H]1CC[C@@]2(OC)CCN(C(=O)c3cc(=O)n(C)c(=O)n3C)[C@H]2C1 534644152 RSDBMJANEQOMAP-SPKLELGKSA-N 392.456 -0.238 0 50 GBAA CNC(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCN(S(C)(=O)=O)C2)cc1 1506422159 PAJSAJUSGHMHOG-LBPRGKRZSA-N 389.499 -0.004 0 50 GBAA CC(=O)N[C@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 22046472 OVPIZHVSWNOZMN-IBEHDNSVSA-N 389.357 -0.794 0 50 GBAA in-vitro O=C1CCN(C(=O)C2=CCOCC2)CCN(c2ccc3nnnn3n2)CCN1 952881508 RWMZGJNQUBAVOP-UHFFFAOYSA-N 386.416 -0.979 0 50 GBAA CS(=O)(=O)NCCNC(=O)[C@H]1CCc2sc(N3CCOCC3)nc2C1 1772809052 KTKFHGACZWMMIU-NSHDSACASA-N 388.515 -0.250 0 50 GBAA O=C(CCc1ccccn1)NCC1(O)CCN(C(=O)[C@H]2COCCO2)CC1 1775992567 SDNHQCSRKZXVRM-MRXNPFEDSA-N 377.441 -0.101 0 50 GBAA CC(C)(C)OC(=O)N[C@@H](Cc1cn(CCCN)nn1)C(=O)NS(C)(=O)=O 888095775 XXJVNDPDKIIZAH-NSHDSACASA-N 390.466 -0.862 0 50 GBAA CCSc1ncc(CN2CC[C@H](NS(=O)(=O)N(C)C)[C@@H](O)C2)cn1 1565527861 QZOZENNLZUUOFM-STQMWFEESA-N 375.520 -0.080 0 50 GBAA NCCOCCC(=O)Nc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 2325898887 BPIOJEJPTHUJLY-ZDUSSCGKSA-N 388.380 -0.608 0 50 GBAA CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C 2571881 INDIDWZWSBZPLL-HOCLYGCPSA-N 379.413 -0.219 0 50 GBAA CN1CCN(c2cc(N3CCC4(CC3)C[C@](C)(O)[C@@H](O)CO4)nc(N)n2)CC1 1704315352 ANAGRPWCFQQMJE-KSSFIOAISA-N 392.504 -0.318 0 50 GBAA CCc1ocnc1C(=O)N1CCN(S(C)(=O)=O)[C@@H]2CS(=O)(=O)C[C@@H]21 77566032 PMLIFRYXKPMTAY-VHSXEESVSA-N 377.444 -0.880 0 50 GBAA CNC(=O)CN(C)Cc1ccc(OC)cc1OC[C@H](O)CN1CCN(C)CC1 95508220 YIVMYEDHKHPZJU-QGZVFWFLSA-N 394.516 -0.140 0 50 GBAA CN(C)c1cnn(CC(=O)N2CCC[C@H](C(=O)N3CCOCC3)C2)c(=O)c1 95528202 PWLBNRLXMFEFGG-AWEZNQCLSA-N 377.445 -0.593 0 50 GBAA CN(C)[C@@H]1[C@@H](NS(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)[C@H]2CCO[C@H]21 223076815 ZYRWYUJTADLYPD-GJQVQUKXSA-N 380.426 -0.788 0 50 GBAA Cc1nc(N(C)C)nc(N2CCO[C@](C)(CNC(=O)C[C@H]3CCNC3=O)C2)n1 1775991395 KFBSIRRYFUTETN-FZKQIMNGSA-N 391.476 -0.516 0 50 GBAA COc1ccc([C@H](C(=O)O)N2CCN(C(=O)c3ncn[nH]3)CC2)c(OC)n1 95392893 FKDPFVXNFAQCTC-GFCCVEGCSA-N 376.373 -0.199 0 50 GBAA COCC(=O)N1CCN(C(=O)Cc2csc(C)n2)[C@H]2CS(=O)(=O)C[C@H]21 97772712 ZJNVSDLQVGUXHI-QWHCGFSZSA-N 387.483 -0.523 0 50 GBAA Cn1cc(S(=O)(=O)Nc2cn(Cc3ccccc3)nn2)c(=O)n(C)c1=O 170609122 IHZMKRQGCLWQGC-UHFFFAOYSA-N 376.398 -0.475 0 50 GBAA CCN1CCN(CC)CCN(C(=O)C(=O)N2CCS(=O)(=O)[C@@H](C)C2)CC1 2325765629 YUACFTJVFBDQMA-HNNXBMFYSA-N 388.534 -0.882 0 50 GBAA CCOC(=O)c1nnc(CNS(=O)(=O)N2CCC[C@H]2C(=O)OC)s1 1875360298 DVRDFKUIESNHAY-QMMMGPOBSA-N 378.432 -0.313 0 50 GBAA CC(C)N1CCN(C(=O)[C@@H]2CS(=O)(=O)C[C@H]2NC(=O)[C@@H]2CCCO2)CC1 2332238053 XCBNEGAOEFJNPA-KFWWJZLASA-N 387.502 -0.753 0 50 GBAA COC(=O)CN(CCN1CCN(C)CC1)C(=O)[C@H](C)NC(=O)c1ccoc1 239882301 DAZPBWGESHXRJS-AWEZNQCLSA-N 380.445 -0.353 0 50 GBAA Cn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)c3ccccn3)C2)c(=O)n(C)c1=O 952974021 IRFSFFOBXGWBSS-GFCCVEGCSA-N 392.437 -0.237 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)c1cnc2ccccn2c1=O 1704337112 VSLSNMQPJRYOKX-WCQYABFASA-N 380.426 -0.669 0 50 GBAA CS(=O)(=O)N1CCCN(C(=O)[C@H]2CC(=O)N(Cc3ccccn3)C2)CC1 42362474 ZDJYBKXYMXEXEF-AWEZNQCLSA-N 380.470 -0.076 0 50 GBAA COc1nc(N2CCCN(S(=O)(=O)N3CCOCC3)CC2)ncc1F 670472572 TUTIZJATEHPKNW-UHFFFAOYSA-N 375.426 -0.287 0 50 GBAA CCN1CCCN(c2nccc(N3CCN[C@H]4CS(=O)(=O)C[C@H]43)n2)CC1 77504746 LZXQCWSPACLBEI-LSDHHAIUSA-N 380.518 -0.416 0 50 GBAA CNC(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3cc[nH]n3)CC2)c1 277407066 IEHXNZUTLAIXTC-UHFFFAOYSA-N 377.426 -0.084 0 50 GBAA Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N(C)C)CC2)cc1C(=O)O 326857661 SAZQPWYDAQJDKW-UHFFFAOYSA-N 391.471 -0.194 0 50 GBAA O=C(NCc1nnc2n1CCCC2)[C@@H]1CNC[C@@H](C(=O)N2CCOCC2)C1 1565511487 XWHJIEFMWXGBTB-KBPBESRZSA-N 376.461 -0.685 0 50 GBAA Cc1nc(S(=O)(=O)N2CCN(C(=O)C[C@H]3CCCC(=O)N3)CC2)cn1C 288702950 YJSRNRRYOQBNAL-CYBMUJFWSA-N 383.474 -0.380 0 50 GBAA O=C(N[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)Cc3cccnc3)C[C@@H]12)c1cnc[nH]1 1857686857 FRYMDJFFBQRQLF-CFVMTHIKSA-N 389.437 -0.599 0 50 GBAA C[C@@H](CN1CCOCC1)C(=O)NCc1cc2n(n1)CCN(C(=O)N(C)C)C2 91665687 ZGJSUHUTMVVFOE-AWEZNQCLSA-N 378.477 -0.035 0 50 GBAA CCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)CCNS(C)(=O)=O)CC2 95530691 XUTIJFROYAGMTF-UHFFFAOYSA-N 397.501 -0.039 0 50 GBAA O=C(CN1CCOCC1)N1CCN(c2nc3ccccc3n3nnnc23)CC1 891661001 SUERNIDJXRCISS-UHFFFAOYSA-N 382.428 -0.347 0 50 GBAA Cc1cccc(N=c2[nH]c(CN3CCO[C@H](c4nnnn4C)C3)nc(=N)[nH]2)c1 2356166999 FXTGIYBIKWSZQM-ZDUSSCGKSA-N 382.432 -0.145 0 50 GBAA COCCOCCOCCOCCOCCOCCOCCOCCO 16052257 SZGNWRSFHADOMY-UHFFFAOYSA-N 384.466 -0.259 0 50 GBAA in-vitro CC(C)(C)N1C[C@]23C=C[C@H](O2)[C@H](C(=O)N2CCN(CC(N)=O)CC2)[C@H]3C1=O 77407953 MEAFXYYDRJIFJK-XPVILTJLSA-N 376.457 -0.804 0 50 GBAA CCNC(=O)[C@@H]1C[C@H](NC(=O)CN2CC(=O)NC2=O)CN1Cc1ccco1 95525574 CHBWGTWNLOHUQE-AAEUAGOBSA-N 377.401 -0.973 0 50 GBAA O=C1[C@@H](N2CCN(S(=O)(=O)c3cc[nH]n3)CC2)CCN1C1CCOCC1 329811620 CTYWMMNLIWRNAS-AWEZNQCLSA-N 383.474 -0.504 0 50 GBAA CS(=O)(=O)N(CC(=O)O)C[C@H]1CN(C(=O)c2cc(Cl)c[nH]2)CCO1 435711893 UYMSHEFFCPMWRI-SNVBAGLBSA-N 379.822 -0.145 0 50 GBAA Cn1cc(N2CCN(CC(=O)NC3CC4(CCCNC4)C3)S2(=O)=O)cn1 2325787641 NFJXQXJXFSZRPI-UHFFFAOYSA-N 382.490 -0.565 0 50 GBAA COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N2CCNC(=O)C2)c(OC)c1 72154016 ZOUDSRORNXFYOB-OAHLLOKOSA-N 390.440 -0.647 0 50 GBAA CN1CCC(O)(C(=O)N[C@H]2COCC[C@@H]2Oc2ccc(C(N)=O)cc2)CC1 1565526078 ILYRYPISZLJOGB-HOTGVXAUSA-N 377.441 -0.105 0 50 GBAA Cc1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc2c3c(c(=O)oc12)CCC3 1857525493 SOMOEUGBXPIAPB-NTODXPRQSA-N 378.377 -0.231 0 50 GBAA COCC(=O)N[C@@H]1CN(c2nc3cc(OC)c(OC)cc3c(=N)[nH]2)CC[C@@H]1O 1857729872 VDCHGXVVFIARSG-OLZOCXBDSA-N 391.428 -0.238 0 50 GBAA CN1CCN(S(=O)(=O)N[C@@H]2C[C@H](Cn3cc(Cl)cn3)C[C@H]2O)CC1 1875399256 UBWNOUASVBKJMN-IACUBPJLSA-N 377.898 -0.242 0 50 GBAA COC(=O)[C@H]1CCCCN1C(=O)CCCn1nnnc1CN1CCOCC1 23130155 OAWPKBLXSRYRNF-CQSZACIVSA-N 380.449 -0.160 0 50 GBAA NC(=O)C[C@H]1COCCN1c1ncnc2c1ncn2C1CC(CO)(CO)C1 1875268972 BFKOUCKANIPMNO-NSHDSACASA-N 376.417 -0.787 0 50 GBAA O=C(CCn1cnnn1)N[C@@H]1CC[C@H](C(=O)NCCCn2cccn2)C[C@H]1O 1940196324 CBPWASWORDBMSI-RRFJBIMHSA-N 390.448 -0.888 0 50 GBAA O=C(C[C@H]1C(=O)NCCN1Cc1ccccc1F)NCCCc1nnn[nH]1 72129550 ISVXOLOWHZMXHO-AWEZNQCLSA-N 375.408 -0.222 0 50 GBAA COCCN1C(=O)c2ccc(C(=O)N[C@@H]3CC[C@@H](C)NC3=O)cc2S1(=O)=O 1875303230 FZUDGRZBAXIPGZ-ZWNOBZJWSA-N 395.437 -0.126 0 50 GBAA Cn1cc(C(=O)N2CCN(Cc3cccnc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cn1 77471350 BHQJDRRAHOGKGP-CVEARBPZSA-N 375.454 -0.061 0 50 GBAA CN1CCN(C[C@@H]2CN(C(=O)CSc3nnc(N)s3)C[C@@H]2CO)CC1 95361682 NIDOOEPSUSOGMJ-VXGBXAGGSA-N 386.547 -0.473 0 50 GBAA NS(=O)(=O)c1ccc(CCNC(=O)CNS(=O)(=O)c2ccccc2)cc1 242770085 DRJRIHVIBHJPQT-UHFFFAOYSA-N 397.478 -0.029 0 50 GBAA CCNC(=O)NCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O 526061653 CACMCLIHCDTJHL-JMLLCIOISA-N 397.461 -0.920 0 50 GBAA in-vitro CN1C(=O)CCO[C@H]2CN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)C[C@@H]21 1857672387 AYCHUKQNISCWPZ-JSGCOSHPSA-N 381.410 -0.362 0 50 GBAA O=C(CN1CCOCC1)N[C@H]1CC[C@H](C(=O)NCCc2cccnc2)C[C@@H]1O 1875246345 MPVFXDLPUMYKGP-BZSNNMDCSA-N 390.484 -0.282 0 50 GBAA CC(C)CN1CCNC(=O)[C@H]1CC(=O)N1CCN(CC(=O)NC(C)C)CC1 14968946 UPEZUIGWTMNGJQ-MRXNPFEDSA-N 381.521 -0.498 0 50 GBAA O=C1NC(=O)[C@](c2cccnc2)(C2CCN(C(=O)c3c[nH]c(=O)cn3)CC2)N1 67879545 HUGAFXSDHWWLCB-GOSISDBHSA-N 382.380 -0.248 0 50 GBAA COc1ccc(C(=O)O)cc1S(=O)(=O)N[C@@H]1CCOC[C@H]1OCCO 219916556 SQXIGGNLPKIUKL-DGCLKSJQSA-N 375.399 -0.162 0 50 GBAA C[C@H]1[C@H](O)[C@@H](O)[C@H]2CN(Cc3cnc(=N)[nH]c3)C[C@@H]2[C@H]1C(=O)N1CCCCC1 2356143788 WVSRJEDJKMNODF-JKOZEPOUSA-N 389.500 -0.063 0 50 GBAA CCN(C[C@@H](O)COc1ccc(OC)cc1)C[C@@H](O)CN(C)S(=O)(=O)O 22205857 UMWZSLZSCIRNRS-UONOGXRCSA-N 392.474 -0.148 0 50 GBAA CC(C)C[C@H](NC(=O)CCc1nc2c(O)nc(=O)n(C)c2nc1O)C(=O)O 253630357 QDMIMIOOSYQZEK-VIFPVBQESA-N 379.373 -0.317 0 50 GBAA CS(=O)(=O)NCC(=O)N[C@@H]1C2CN3CCN(C2)CC1(c1ccccc1)C3 670452911 MAYSGFDLNAAURR-ZCDVPAHGSA-N 378.498 -0.781 0 50 GBAA O=C(Cn1ccc(=O)cc1)N1C[C@H]2CN(CCCn3cccn3)C[C@]2(CO)C1 1772809986 BPSNOLGMANILNC-YLJYHZDGSA-N 385.468 -0.112 0 50 GBAA CN(C)[C@H]1CS(=O)(=O)[C@H]2CN(C3CCN(C(=O)c4cnccn4)CC3)C[C@@H]12 1857707217 IXHFXRQUEVBUJO-XIRDDKMYSA-N 393.513 -0.260 0 50 GBAA CNS(=O)(=O)CCCNC(=O)c1ccnc(N2CCC3(CN(C)C3)C2)c1 1875356592 RPFTYSWYUKZKQK-UHFFFAOYSA-N 381.502 -0.107 0 50 GBAA Cn1ncc2c1CCCN(C(=O)[C@H]1c3cnn(C)c3CCN1S(C)(=O)=O)C2 1875395829 MZMWYXYOFSZMBT-MRXNPFEDSA-N 392.485 -0.013 0 50 GBAA O=C1CC[C@H](C(=O)NCc2cc(CNC(=O)c3cc4ncccn4n3)ccn2)N1 2356144820 NJSGLSVPZHEYOS-CQSZACIVSA-N 393.407 -0.051 0 50 GBAA NC(=O)[C@@H]1CCS(=O)(=O)C12CN(C(=O)c1ccc(O[C@@H]3CCOC3)cc1)C2 2325775922 GSLGBGFTFQZZPH-CABCVRRESA-N 394.449 -0.031 0 50 GBAA CN1C(=O)N(C)C(=O)C2(Oc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccccc2)C1=O 263584790 ARYOTFKSFUYFEY-GFCCVEGCSA-N 398.375 -0.603 0 50 GBAA biogenic O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cnn(CC(=O)N2CCOCC2)c1 266103230 SFJWAJSTPPDYNN-UHFFFAOYSA-N 396.411 -0.101 0 50 GBAA COC1(C(=O)NC[C@H]2Cc3nnc(C)n3C2)CCN(C(=O)c2ncc[nH]2)CC1 1857695237 APJLDUQIILWQKR-CYBMUJFWSA-N 387.444 -0.080 0 50 GBAA CS(=O)(=O)N1CCO[C@H](CNC(=O)c2cccc(N3CCNC3=O)c2)C1 96136700 GSLHNIORMFBLRR-CQSZACIVSA-N 382.442 -0.394 0 50 GBAA COc1ccc([C@H]2NC(=O)CO[C@@H]2C(=O)NCC(=O)NC2CC2)cc1OC 1529090459 ITRDYXLKRBSWTN-SJORKVTESA-N 377.397 -0.345 0 50 GBAA CNC(=O)[C@@H]1C[C@@H](n2cc(CNS(=O)(=O)c3ccc(C)cc3F)nn2)CN1 67973831 JGWXDXSLMVVNRY-OCCSQVGLSA-N 396.448 -0.147 0 50 GBAA Cn1c(=O)n(C)c2cc(S(=O)(=O)N3C[C@@H]4COCC[C@]4(C(=O)O)C3)ccc21 1772705328 WLSLRZDKNDXWGP-DIFFPNOSSA-N 395.437 -0.011 0 50 GBAA O=C(Cn1cnnn1)N1CCC(N2CCC[C@@H](C(=O)N3CCCC3)C2)CC1 71759144 XMHXBWURXPZKDY-OAHLLOKOSA-N 375.477 -0.002 0 50 GBAA Cc1ccc(CC(=O)N2CCO[C@@H](CN(CC(=O)O)S(C)(=O)=O)C2)cn1 328606045 QEBJABKZNSNKIO-CQSZACIVSA-N 385.442 -0.494 0 50 GBAA CC(C)N1C[C@@H](CN2CCN(S(=O)(=O)N3CCOCC3)CC2)CCC1=O 1775982597 LYSOYXFDCGTLJH-MRXNPFEDSA-N 388.534 -0.172 0 50 GBAA C[C@@H]1CN=C(N2CCN(C(=O)[C@@](C)(O)CN3C(=O)NC(C)(C)C3=O)CC2)S1 1875262082 DOITWJUBDUXWAG-DIFFPNOSSA-N 397.501 -0.297 0 50 GBAA CNc1nc(C(=O)N2CCN(C(=O)N(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)cs1 77525439 BBRNPRGAUWTAEG-WDEREUQCSA-N 387.487 -0.210 0 50 GBAA O=C(CN1CC[C@]2(C1)NC(=O)NC2=O)NCC1(N2CCOCC2)CCCCC1 363637728 CUUBOQHGAPHGFE-LJQANCHMSA-N 393.488 -0.578 0 50 GBAA Cc1nc2c(c(=NCCN(C)C)[nH]1)CC[C@]21CCCN(C(=O)Cn2cnnn2)C1 1875249378 ZWKHFZZTNKLRPS-IBGZPJMESA-N 399.503 -0.326 0 50 GBAA CCN(C)S(=O)(=O)N1CCN(C)[C@]2(CCC(=O)N(CC(=O)O)CC2)C1 92066905 ZTPMJYOGCMGEFV-HNNXBMFYSA-N 376.479 -0.734 0 50 GBAA CN(C)CCO[C@H]1CCOC[C@H]1NC(=O)c1sccc1S(N)(=O)=O 219066535 JHOWZGWZUXNNMB-MNOVXSKESA-N 377.488 -0.139 0 50 GBAA Cn1cc(S(=O)(=O)N(Cc2ccccn2)C(C)(C)CO)c(=O)n(C)c1=O 1506416831 MPDGZKTXJVMTRA-UHFFFAOYSA-N 382.442 -0.559 0 50 GBAA CCCN1CCC[C@]2(CCCN2S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1=O 2356168840 PIUUVHHOUVYQFW-KRWDZBQOSA-N 398.485 -0.360 0 50 GBAA COCc1nc(CN2C[C@H]3[C@@H](C2)OC(=O)N3CCCN2CCOCC2)no1 71779958 CEDMHKOROJYOIF-UONOGXRCSA-N 381.433 -0.057 0 50 GBAA CN1CCN(S(=O)(=O)N[C@@H]2CCOC[C@H]2OCc2cscn2)CC1 223319127 IPVNTZYUJVGLQP-ZIAGYGMSSA-N 376.504 -0.101 0 50 GBAA O=C1CN(C(=O)[C@@H]2C[C@H](O)[C@@H](NC(=O)c3c(O)cccc3O)C2)CCCN1 2100478093 QSRNMTNTPLILGN-MJVIPROJSA-N 377.397 -0.684 0 50 GBAA CCOCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCNC(=O)C3)ccc21 77343562 HFYWAHBJNLLROS-UHFFFAOYSA-N 375.429 -0.472 0 50 GBAA CC1(CO)CCN(c2nccc(N3CCN[C@@H]4CS(=O)(=O)C[C@@H]43)n2)CC1 222419333 PUUFIJMBABEWGS-KGLIPLIRSA-N 381.502 -0.349 0 50 GBAA CS(=O)(=O)N[C@@H]1[C@H]2OCC[C@H]2[C@H]1NC(=O)c1cnc2ccccn2c1=O 1565516496 XOLZGTNGEMSTJG-VZLIPTOUSA-N 378.410 -0.871 0 50 GBAA O=C(CN1CCOC1=O)N[C@H]1C[C@H]2COc3ccccc3S(=O)(=O)N2C1 1857706625 XHBTVTSTBWKBPY-RYUDHWBXSA-N 381.410 -0.221 0 50 GBAA CN(C)C(=O)[C@@H]1CCS(=O)(=O)C12CN(C(=O)c1ccc(N(C)C)nc1)C2 1875396240 ZSIXFEBMFRKNTP-ZDUSSCGKSA-N 380.470 -0.135 0 50 GBAA CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 8647999 LPTITAGPBXDDGR-CWVYHPPDSA-N 390.341 -0.367 0 50 GBAA in-vitro CCc1c(C)cc(C(=O)N2C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C2)c(=O)n1C 1857716260 DSEMRLLSJYSOJU-SWLSCSKDSA-N 385.486 -0.420 0 50 GBAA O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1Br 6090961 LHLHVDBXXZVYJT-RRKCRQDMSA-N 387.079 -0.943 0 50 GBAA in-vivo NS(=O)(=O)CCCC(=O)N1CCc2c(nc(-c3cccnc3)[nH]c2=O)C1 72149266 BURRQGLVMBCJNF-UHFFFAOYSA-N 377.426 -0.215 0 50 GBAA COCCN1C[C@]2(CCCN(C(=O)Cc3cc(=O)[nH]nc3O)C2)CCC1=O 95522971 KSUDAONAASVOGC-GOSISDBHSA-N 378.429 -0.104 0 50 GBAA Cc1noc(CN2CCN(C(=O)c3ccccn3)[C@@H]3CS(=O)(=O)C[C@@H]32)n1 95525514 GJLFNVMHIJRTOU-UONOGXRCSA-N 377.426 -0.103 0 50 GBAA CN(CCOCCOCCOCCO)CCOCCOCCOCCO 575408819 OFUZCSHYMKKGIL-UHFFFAOYSA-N 383.482 -0.998 0 50 GBAA CN(Cc1ccccc1)C(=O)CNC(=O)CNC(=O)NCC(C)(C)C(N)=O 1255218700 PLWANKNBDGBALQ-UHFFFAOYSA-N 377.445 -0.428 0 50 GBAA Cc1cc(CC(=O)N2CCN(c3ncccn3)[C@H]3CS(=O)(=O)C[C@H]32)on1 1565526632 NOFXKQJIGBKNKV-KGLIPLIRSA-N 377.426 -0.170 0 50 GBAA O=C(CN1CCN(Cc2ccc3cn[nH]c3c2)CC1)N[C@@H]1CCS(=O)(=O)C1 128928130 BMHKLKDUZJKTMK-MRXNPFEDSA-N 391.497 -0.016 0 50 GBAA C[C@H]1CN(CC(C)(C)O)CCN1C(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1 170602454 VZBCZZYBOSFENW-LBPRGKRZSA-N 389.456 -0.451 0 50 GBAA Cn1c(=O)n(CC(=O)NC2[C@H]3CC(N)C[C@H]2CS(=O)(=O)C3)c2ccccc21 374024594 FXSNYKQNNGHGCC-LZSIIWAZSA-N 392.481 -0.393 0 50 GBAA Cc1noc(C)c1S(=O)(=O)N[C@@H]1C[C@H]2CO[C@@H](CC(=O)N(C)C)CN2C1 1857691419 KJZUWMFSAYAKJW-RDBSUJKOSA-N 386.474 -0.110 0 50 GBAA O=C(CN1CCOC1=O)N[C@@H]1CN2CCCC[C@@]2(C(=O)NCc2ncc[nH]2)C1 1857694460 OZDNROAGVOVOKT-UGSOOPFHSA-N 390.444 -0.409 0 50 GBAA Cc1cn(CC(=O)N2CCO[C@@H](CN(C)C)[C@@H]2c2cnn(C)c2)c(=O)nc1O 1857736726 SHLGGUKHOYAVQM-HOCLYGCPSA-N 390.444 -0.479 0 50 GBAA CN(C[C@@H](O)CO)c1ccnc(N2CCC3(CC2)c2nc[nH]c2CCN3C)n1 107644752 NBYFIFVWAFBION-CQSZACIVSA-N 387.488 -0.027 0 50 GBAA CC(C)c1cc(C(=O)N2CCO[C@@H](CN(CC(=O)O)S(C)(=O)=O)C2)n[nH]1 262881158 FJWRONIKNFWWJB-LLVKDONJSA-N 388.446 -0.280 0 50 GBAA CN(C)c1nc(N)cc(-c2ccc(C(=O)N3CCNC(=O)[C@H]3CCO)cc2)n1 426521574 YEGUJAVECFPVRJ-OAHLLOKOSA-N 384.440 0.115 0 50 GBAA Cn1nccc1-n1nc(CC(N)=O)nc1[C@H]1OCC(=O)N[C@@H]1c1ccccc1 2100534681 TVYDJZYWYDSQPD-SJORKVTESA-N 381.396 -0.043 0 50 GBAA OCCN1CCN(Cc2cccc(OC[C@H](O)CN3CCOCC3)c2)CC1 19841852 MRYMCOGUIUFJNQ-LJQANCHMSA-N 379.501 -0.132 0 50 GBAA CC(C)(C(=O)O)c1cnc(N2C[C@@H](CO)[C@H](CO)C2)nc1N1CCOCC1 96131790 IXLBMCUVOHTEDP-STQMWFEESA-N 380.445 -0.288 0 50 GBAA O=C(Cn1cnnc1)NC[C@@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1 299780581 AVVAUXXYHFUIER-QGZVFWFLSA-N 390.488 -0.256 0 50 GBAA COCC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1cc(-c2ccccc2)on1 1772819075 PENPDGCKOCOBTR-ZIAGYGMSSA-N 393.421 0.000 0 50 GBAA Cc1cc(=O)cc(C(=O)N[C@H]2C[C@H](C(=O)NCCn3ccnn3)C[C@@H]2O)o1 2100483311 ZDLWMDUPWBRADI-UBHSHLNASA-N 375.385 -0.775 0 50 GBAA O=C(C1CC1)N1CCN(S(=O)(=O)N2CCCC2)[C@H]2CS(=O)(=O)C[C@H]21 72424197 CSSCMKGNFPNLNB-OLZOCXBDSA-N 377.488 -0.953 0 50 GBAA NCCCCCCNc1nc2c(O)ncnc2n1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 253496236 LLZUUOCTFORBDZ-JDTTZNEISA-N 382.421 -0.926 0 50 GBAA CS(=O)(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)[C@@H]2C[C@@H]2c2cccnc2)CCO1 328607759 WZAPWKRGNYIJLU-RRFJBIMHSA-N 397.453 -0.241 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)CCc2nc(-c3ccco3)no2)C[C@@H]1O 1529189301 KZEPVXCXFSPAPL-RYUDHWBXSA-N 398.441 -0.027 0 50 GBAA CN(C)C(=O)c1ccc2c(c1)N(C)[C@@H](CC(=O)Nc1c[nH]c(=O)[nH]c1=O)CO2 71758890 DZELKNKRHJPOHD-NSHDSACASA-N 387.396 -0.009 0 50 GBAA C[C@H]1CN(C(=O)C(=O)NCC[C@@](O)(c2nccn2C)C(F)(F)F)CCO1 253407799 LGRHSEZVWCERLE-IINYFYTJSA-N 378.351 -0.076 0 50 GBAA Cc1nn(C)c(C)c1S(=O)(=O)NC(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1 408487252 LFYQWHYNHUQVLB-FPQZTECRSA-N 396.425 -0.996 0 50 GBAA CCc1nccn1CCC(=O)N1CCN(CC(=O)O)[C@@H]2CS(=O)(=O)C[C@@H]21 77453354 YROFUSNBVNLDJC-OLZOCXBDSA-N 384.458 -0.770 0 50 GBAA CCCN(CCCN(C)C)S(=O)(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C 170606668 LQPWTKBPIHNMFF-UHFFFAOYSA-N 383.474 -0.026 0 50 GBAA CCn1nccc1N1CCC[C@@H](NS(=O)(=O)c2cc(C(N)=O)n(C)c2)C1=O 275368602 WWBYRPRRPNXQKB-GFCCVEGCSA-N 394.457 -0.186 0 50 GBAA O=C(NC[C@@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1)c1cc(=O)[nH][nH]1 299797824 STGHVVHCCYEWQR-OAHLLOKOSA-N 391.472 -0.218 0 50 GBAA COc1cnc(C(=O)N[C@@H]2CCN(c3cc(=O)n(C)c(=O)n3C)C2)c(F)c1 1875401232 UYTBRPHNWWBSNB-SNVBAGLBSA-N 377.376 -0.365 0 50 GBAA CN(C)CC(=O)N1CCN(C(=O)NCc2ccco2)[C@H]2CS(=O)(=O)C[C@H]21 82106737 OPCXVMKXLODNPF-KGLIPLIRSA-N 384.458 -0.639 0 50 GBAA CN1CCOC[C@@H]1C(=O)N1CC[C@H](N(C(=O)[C@H]2COCCN2C)C2CC2)C1 328970436 BCWOLUCCIOWWEZ-GVDBMIGSSA-N 380.489 -0.761 0 50 GBAA Cc1cccc(C(=O)N[C@]2(C)CCOC3(CCN(C(=O)CN)CC3)[C@H]2O)n1 1704329755 ZAXUMIYXEGEPSZ-ZWKOTPCHSA-N 376.457 -0.020 0 50 GBAA O=C(O)CN1C[C@@H]2COC[C@H](C1)N(C(=O)Cn1ncc3ccccc3c1=O)C2 1704330088 WOZLZVAYGDJUAN-ZFWWWQNUSA-N 386.408 -0.360 0 50 GBAA CS(=O)(=O)c1cccc(CS(=O)(=O)NCCN2CCCS2(=O)=O)c1 1474892144 PXWATIYXTRXHFW-UHFFFAOYSA-N 396.512 -0.455 0 50 GBAA COCCN1CCC[C@]2(CCN(C(=O)CCN(C)S(C)(=O)=O)C2)C1=O 91725960 FXMZXZJLXJBXLP-MRXNPFEDSA-N 375.491 -0.245 0 50 GBAA CS(=O)(=O)N1C[C@H]2CN(CC(=O)NCc3ccccc3)C[C@@]2(C(=O)O)C1 96130849 KJFRJVKFQRTEBS-RHSMWYFYSA-N 381.454 -0.419 0 50 GBAA CN1CCN(Cc2nnc(C3CCN(C(=O)Cn4ccnn4)CC3)n2C)CC1 96133541 ADIJKPVVKUHBJZ-UHFFFAOYSA-N 387.492 -0.440 0 50 GBAA CN1N=C(C(=O)N2CC[C@H](N(C)Cc3cc(O)nc(N(C)C)n3)C2)CCC1=O 276626685 WVVPKNGWNCNZQL-ZDUSSCGKSA-N 389.460 -0.111 0 50 GBAA CC(C)NC(=O)CCc1cc2n(n1)CCN(C(=O)CN1CC(=O)NC1=O)C2 91621144 BYYYCSKVOJTUAR-UHFFFAOYSA-N 376.417 -0.766 0 50 GBAA CC(C)c1cc(C(=O)N2C[C@H](CO)[C@H](CN(C)CCO)C2)nc2ncnn12 91931861 PATUWOIUOBVEJH-ZIAGYGMSSA-N 376.461 -0.148 0 50 GBAA CN(C)CCO[C@H]1CCOC[C@H]1NS(=O)(=O)c1cc(C(N)=O)cs1 219865962 QQGPEACYZSYNQB-NEPJUHHUSA-N 377.488 -0.139 0 50 GBAA COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CC[C@@](O)(C(N)=O)C1 375671185 FOLSQTHMVZXQRQ-KXBFYZLASA-N 388.424 -0.710 0 50 GBAA O=C(CCn1cnnn1)N1C[C@H]2CN(C3Cc4ccccc4C3)C[C@@]2(CO)C1 1772811431 TYYLDPDEWRERKM-XLIONFOSSA-N 382.468 -0.017 0 50 GBAA COC(=O)C[C@@]1(C(=O)OC)N[C@H](c2cnn(C)c2C)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 65490778 XWZAAXCIWGYINV-HPTBWKMGSA-N 378.385 -0.921 0 50 GBAA COCCn1cc2c(n1)[C@@H](NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)CCC2 371648026 VZEMIBSAZVXHFM-LBPRGKRZSA-N 397.457 -0.717 0 50 GBAA COc1cc(C(=O)N(Cc2cn(C)c(=O)n(C)c2=O)[C@H]2CCNC2)sn1 904918109 LAULPLPSHHWUPV-NSHDSACASA-N 379.442 -0.447 0 50 GBAA O=C1CCN(C(=O)C2=COCCC2)CCN(c2nccn3nnnc23)CCN1 952881244 QOUAKGQSBYPCJQ-UHFFFAOYSA-N 386.416 -0.632 0 50 GBAA O=C(CN1CCOC1=O)N[C@H]1C[C@H](C(=O)NCCc2cccnc2)C[C@@H]1O 2100542798 FKEAARZGQBOSIF-KKUMJFAQSA-N 376.413 -0.552 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2c[nH]c3ccc(F)cc3c2=O)C[C@@H]1O 1704354743 KTVZFNANJQDVMI-BONVTDFDSA-N 397.428 -0.009 0 50 GBAA Cn1cc(N2CCN(CC(=O)N3CCC[C@@H]4NCCC[C@H]43)S2(=O)=O)cn1 2325787586 JETYZLVWULEENK-LSDHHAIUSA-N 382.490 -0.470 0 50 GBAA CCc1nc[nH]c1C(=O)N[C@@H]1CCN(C(=O)Cc2cn(CC)nn2)C[C@H]1O 2325829473 KRMFKORHWNLPEZ-ZIAGYGMSSA-N 375.433 -0.482 0 50 GBAA COCC(=O)N1CCN(C(=O)CCn2nccc2C)[C@H]2CS(=O)(=O)C[C@H]21 77503631 NPJSRXLBPCZQKP-UONOGXRCSA-N 384.458 -0.936 0 50 GBAA N[C@H]1CC[C@@H](n2cc(C(=O)N3CCc4c([nH]n(CCO)c4=O)C3)nn2)CC1 244685633 ITRSNECUOCBTTO-TXEJJXNPSA-N 375.433 -0.599 0 50 GBAA NC(=O)CN1CCC[C@@H](C(=O)N2CCCN(C(=O)c3n[nH]cc3Cl)CC2)C1 1529127010 XHEGXTJOZRISQD-GFCCVEGCSA-N 396.879 -0.065 0 50 GBAA O=C(Cn1ncnn1)N1C[C@H]2CN(c3noc(-c4ccccc4)n3)C[C@]2(CO)C1 1772816608 PSUMNKALIOQNAR-KSSFIOAISA-N 396.411 -0.320 0 50 GBAA CO[C@@H]1CC[C@H](C(=O)N2C[C@H]3COC[C@H]3C2)C[C@H]1NS(=O)(=O)c1cn[nH]c1 1857683602 KCZMFCUEHIFQGD-QZPUYBJASA-N 398.485 -0.024 0 50 GBAA O=C1COc2ccc(S(=O)(=O)N3CC[C@@]45OCCN4C(=O)C[C@@H]35)cc2N1 1857711457 AUGZOQGXJYBNKO-CJNGLKHVSA-N 379.394 -0.261 0 50 GBAA Cc1nn(C)cc1S(=O)(=O)N[C@@H]1C[C@H]2CO[C@@H](CC(=O)N(C)C)CN2C1 1857723506 IXJNBKBVSHWUTH-RDBSUJKOSA-N 385.490 -0.673 0 50 GBAA CCOCc1nnc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)s1 9851477 COLGEZZQXGFNMF-UHFFFAOYSA-N 379.402 -0.540 0 50 GBAA COc1ccccc1CN1CCNC(=O)[C@@H]1CC(=O)NCCc1n[nH]c(=O)[nH]1 72137326 CZNLWHIBYXRRFE-ZDUSSCGKSA-N 388.428 -0.844 0 50 GBAA CN(C)C(=O)N1CCN(C(=O)Cn2nnnc2CN2CCCCCC2)CC1 95510814 CVXMUCIEPSWXOX-UHFFFAOYSA-N 378.481 -0.125 0 50 GBAA Cn1ncc2c(N3CCN(C(=O)CN4CCOCC4)CC3)nc(Cl)nc21 872401452 VLUMOCDJYKRGRX-UHFFFAOYSA-N 379.852 -0.003 0 50 GBAA COC[C@H]1CCCN(S(=O)(=O)N2CCN(CC(=O)NC(C)C)CC2)C1 1506397403 SZTPSXDAVFISPW-HNNXBMFYSA-N 376.523 -0.268 0 50 GBAA CCc1nnsc1C(=O)N1CCN(C(=O)COC)[C@@H]2CS(=O)(=O)C[C@@H]21 77521084 LBPKGUMWLHVWKX-MNOVXSKESA-N 388.471 -0.803 0 50 GBAA CC[C@H](NC(C)=O)C(=O)N1CC[C@H](n2cc(CN3C[C@H](O)CCC3=O)nn2)C1 1875315419 UHWKYBMUZFLLCY-XHSDSOJGSA-N 392.460 -0.551 0 50 GBAA COc1cc([C@@H](O)C(=O)NC2CN(C(=O)CN3CCCC3=O)C2)c(F)cc1O 2325880089 UQSJOQFTWHOAGX-QGZVFWFLSA-N 395.387 -0.477 0 50 GBAA COC(=O)[C@]1(Sc2ccccc2)C[C@@H]2OC(=O)N[C@H]2[C@H]([C@H](O)[C@H](O)CO)O1 35302947 PWTWMNLOCAQKPJ-NPPSNJSXSA-N 399.421 -0.372 0 50 GBAA O=C(C[C@H]1C(=O)NCCN1Cc1ccc(F)cc1)NCCc1n[nH]c(=O)[nH]1 72146271 RFKIJZTYYREFOE-ZDUSSCGKSA-N 376.392 -0.714 0 50 GBAA COc1ccc(F)c(C(=O)N2CCN(CCO)[C@@H]3CS(=O)(=O)C[C@@H]32)c1F 95377134 PRADXJCKVYJFBA-NEPJUHHUSA-N 390.408 -0.111 0 50 GBAA CSCc1noc(CN2CCN(C(=O)N(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)n1 95518583 SAKJERBTHRARAC-WDEREUQCSA-N 389.503 -0.103 0 50 GBAA C[C@@H]1CN(CC(C)(C)O)CCN1C(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1 170602453 VZBCZZYBOSFENW-GFCCVEGCSA-N 389.456 -0.451 0 50 GBAA Cn1c(C(=O)N[C@H]2CCOC[C@@H]2OCc2cscn2)cc(=O)n(C)c1=O 1565508302 DEKUKZPBDLLSFO-AAEUAGOBSA-N 380.426 -0.355 0 50 GBAA COCc1noc(CNC(=O)[C@@H]2CC(=O)N(c3nnc(COC)s3)C2)n1 1857715056 ZDZOOMGGGZTRPY-MRVPVSSYSA-N 382.402 -0.117 0 50 GBAA COc1nc(C)cc(C)c1CNC(=O)Cn1nnnc1CN1CCOCC1 95527614 MXJYCCXXFMGPBT-UHFFFAOYSA-N 375.433 -0.158 0 50 GBAA COC(=O)c1cc(NC(=O)N2CCNC(=O)[C@@H]2CCO)cc(C(=O)OC)c1 299759005 GNWXARWWHLIJHM-ZDUSSCGKSA-N 379.369 -0.026 0 50 GBAA CN(C(=O)N1CCCN(S(=O)(=O)C2CC2)CC1)[C@@H]1CCS(=O)(=O)C1 328898737 WWSFHSGXPQUUEF-GFCCVEGCSA-N 379.504 -0.275 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2cnc3ccccn3c2=O)C[C@H]1O 1529179623 ZTHRSCSLVDMZOY-WCQYABFASA-N 380.426 -0.981 0 50 GBAA CN(C)C[C@@]12CN(C(=O)Cc3ccccc3)C[C@@H]1CN(C(=O)Cn1ncnn1)C2 1772701552 FMUUTIGHOUHYJM-XLIONFOSSA-N 397.483 -0.236 0 50 GBAA C[C@@H](CCNC(=O)c1cn(C)c(=O)n1C)NC(=O)[C@H]1CC(=O)N(C(C)(C)C)C1 1775990320 FQHDUUWHBHBXIJ-STQMWFEESA-N 393.488 -0.005 0 50 GBAA O=C(c1cn2c(n1)CCN(C[C@@H]1CCOC1)CC2)N1CCS(=O)(=O)CC1 2100545042 FZNXGFOQPUCDTB-AWEZNQCLSA-N 382.486 -0.352 0 50 GBAA COc1ccccc1CN1CCNC(=O)[C@@H]1CC(=O)N1CCN(CCO)CC1 12474625 CLBRRUATNUIWOJ-KRWDZBQOSA-N 390.484 -0.478 0 50 GBAA CN(C)c1nc(CNC(=O)[C@H]2CNC[C@@H](C(=O)N3CCOCC3)C2)cs1 96139202 MDOZKXXFRPFLDW-OLZOCXBDSA-N 381.502 -0.090 0 50 GBAA COC(=O)C[C@]1(C(=O)OC)N[C@@H](c2cnn(C)c2C)[C@H]2C(=O)N(C)C(=O)[C@H]21 210306165 XWZAAXCIWGYINV-MRHIQRDNSA-N 378.385 -0.921 0 50 GBAA COCc1cc(NC(=O)C(=O)NCCN2CCNC(=O)C2)cc(C(=O)OC)c1 293635030 HTNFNQBYSJAYMV-UHFFFAOYSA-N 392.412 -0.894 0 50 GBAA CS(=O)(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)[C@H]2C[C@@H]2c2cccnc2)CCO1 328607761 WZAPWKRGNYIJLU-ZNMIVQPWSA-N 397.453 -0.241 0 50 GBAA O=C1CN(c2ccnc(C(=O)N3CCC(Nc4cccnn4)CC3)c2)CCN1 469251517 YWOMDRAEXWZHEZ-UHFFFAOYSA-N 381.440 0.525 0 50 GBAA COC(=O)c1c(O)cc(=O)n2c1CCN(C(=O)[C@@H]1CCc3ncnn3C1)CC2 1857737674 YGBJOMFCDOLVQH-LLVKDONJSA-N 387.396 -0.421 0 50 GBAA CC(=O)c1ccc(S(=O)(=O)NCC(=O)N(C)CCN2CCOCC2)cc1 264168077 ZLWLOSXYYWXIEN-UHFFFAOYSA-N 383.470 -0.042 0 50 GBAA Cc1cccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(C)CC2)c1 20555894 OXHDEBMCHUOMLZ-KRWDZBQOSA-N 387.484 -0.102 0 50 GBAA CC(=O)N(CCN(CCN(C(C)=O)C(C)=O)C(C)=O)CCN(C(C)=O)C(C)=O 71770669 GHBHDRASOMAPIL-UHFFFAOYSA-N 398.460 -0.527 0 50 GBAA Cc1cc(C(=O)N2CCN(S(C)(=O)=O)[C@H]3CS(=O)(=O)C[C@H]32)c(C)o1 247535204 QGLBHACAMVNSJY-OLZOCXBDSA-N 376.456 -0.221 0 50 GBAA O=S1(=O)CC[C@H]2CN(c3ncnc4c3ncn4C[C@@H](O)[C@H]3CCCO3)C[C@H]21 888097811 POCOLBPILMNKFH-REWJHTLYSA-N 393.469 -0.011 0 50 GBAA CNC(=O)c1noc(CN2C[C@H]3CN(C(=O)C4CCOCC4)C[C@@]3(CO)C2)n1 1772707262 MLJMAFQATWOKCG-SCLBCKFNSA-N 393.444 -0.892 0 50 GBAA CC(=O)N1CS(=O)(=O)C[C@H]1C(=O)N[C@@H](C)Cn1cc(-c2cncs2)nn1 1875346245 XKYKBGKGGPHQOH-CABZTGNLSA-N 398.470 -0.491 0 50 GBAA COC1(C(=O)N[C@@H](C)Cn2cncn2)CCN(C(=O)[C@H]2CCC(=O)NC2)CC1 1857728948 GUTVFPQSCOZPRQ-KBPBESRZSA-N 392.460 -0.683 0 50 GBAA Cc1noc(C)c1CN(C)C(=O)[C@@H]1C[C@H](O)[C@@H](NC(=O)CCn2cnnn2)C1 1940197217 ZRQOIYHADLQRRN-QEJZJMRPSA-N 391.432 -0.418 0 50 GBAA Cn1nccc1C(=O)N1CCN(Cc2cccnc2)[C@@H]2CS(=O)(=O)C[C@@H]21 77321218 CPQOAXCYBLMXIC-CVEARBPZSA-N 375.454 -0.061 0 50 GBAA COc1ccc(CN2CCNC(=O)C2)cc1OC[C@@H](O)CN1CCN(C)CC1 95517897 BCBWZQXGOUEBAN-KRWDZBQOSA-N 392.500 -0.386 0 50 GBAA O=C1CC[C@H](NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C(=O)N1 269599439 PHLQBMLWWLBXSN-ZDUSSCGKSA-N 381.410 -0.758 0 50 GBAA Cn1c(=O)c2c(ncn2CCN2CCC(CNC(=O)C3CC3)CC2)n(C)c1=O 952967288 ZPIUMGJIFDLGGN-UHFFFAOYSA-N 388.472 -0.328 0 50 GBAA CCOCC(=O)N1CCC(C(=O)N2CC[C@@H](O)[C@@]3(CCCNC3=O)C2)CC1 1857705597 NRLOQFQUQOWRML-DNVCBOLYSA-N 381.473 -0.249 0 50 GBAA O=C(CN1CCN([C@H]2CCN(C(=O)c3cc4ncccn4n3)C2)CC1)N1CCC1 1875362304 ZJCVVPOQRHUZEN-INIZCTEOSA-N 397.483 -0.206 0 50 GBAA CC(C)Cc1cc(C(=O)NC/C=C/CNC(=O)Cn2ccc(O)nc2=O)n[nH]1 2325868990 UJHAYDRJBZOUEB-ONEGZZNKSA-N 388.428 -0.027 0 50 GBAA CS(=O)(=O)N1CCC(N(CC(=O)O)C(=O)COCC(F)(F)F)CC1 328643600 RNENOHIHIALTMF-UHFFFAOYSA-N 376.353 -0.098 0 50 GBAA CS(=O)(=O)N[C@@H]1[C@H]2OCC[C@H]2[C@H]1NC(=O)c1ccc2nc(CO)[nH]c2c1 1565507879 UDSAYQRMUAHVRN-FLCCKXIQSA-N 380.426 -0.510 0 50 GBAA COCc1nnc(N2C[C@H](C(=O)N3CCO[C@]4(CCNC4)C3)CC2=O)s1 1857736039 NEDBWKREFPJTLM-BZNIZROVSA-N 381.458 -0.372 0 50 GBAA CS(=O)(=O)N1CCO[C@H](CNC(=O)CN2CCOc3ccccc3C2)C1 952988396 DFOXJNNKWQWIRZ-OAHLLOKOSA-N 383.470 -0.342 0 50 GBAA Cc1noc(C)c1CN1C[C@H]2CN(C(=O)CN3CC(=O)NC3=O)C[C@@]2(CO)C1 1772815859 AFQQIMXFSGWGBL-SCLBCKFNSA-N 391.428 -0.904 0 50 GBAA CCOCc1nnc(N2C[C@@H](C(=O)NCCc3ncnn3C)CC2=O)s1 1857720564 ZXBRVYCNIUDVIM-JTQLQIEISA-N 379.446 -0.085 0 50 GBAA O=C(NC[C@@H]1COCCN1C(=O)COCC(F)F)c1cn(CC2CC2)nn1 1775990927 IKILVYQINNPXHJ-GFCCVEGCSA-N 387.387 -0.073 0 50 GBAA O=C1CNC(=O)N1CC(=O)N1CC[C@@]23O[C@@H](c4ccccc4)CN2C(=O)C[C@@H]13 1857714300 YGSJNNOMSORSDL-LPMFXHHGSA-N 384.392 -0.161 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2scc3c2OCCO3)C[C@H]1O 1857725155 KXORODWCBSNSDX-VHSXEESVSA-N 376.456 -0.156 0 50 GBAA CN1CCOC[C@H]1C(=O)N(C1CC1)[C@H]1CCN(C(=O)[C@H]2COCCN2C)C1 328970434 BCWOLUCCIOWWEZ-BBWFWOEESA-N 380.489 -0.761 0 50 GBAA CNS(=O)(=O)CCNC(=O)[C@H]1OCC(=O)N[C@@H]1c1ccccc1Cl 1529113786 IWWADNDEUHIWMW-OLZOCXBDSA-N 375.834 -0.439 0 50 GBAA Cc1cc(C[C@@H]2CN(C(=O)CN3CCN(c4ncccn4)CC3)C[C@H]2O)n[nH]1 1704280503 KYCZPCSLJOTRGF-NVXWUHKLSA-N 385.472 -0.308 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2ccc(Cn3cnnn3)cc2)C[C@@H]1O 1704352939 GRLDYRCJEZPRMX-GJZGRUSLSA-N 394.457 -0.954 0 50 GBAA O=C(N1CCN(c2ncccn2)CC1)[C@]12COC[C@H]1CN(Cc1cnc[nH]1)C2 1857706332 FPQFCLJPBVXTEF-DNVCBOLYSA-N 383.456 -0.003 0 50 GBAA CO[C@@H]1CN(c2ccnc(N(C)C)n2)C[C@@H]1N[C@@H](C)CS(=O)(=O)N(C)C 1875400213 UHCIWVJWHFTRHF-MELADBBJSA-N 386.522 -0.384 0 50 GBAA CCOCC(=O)N1CCN(C(=O)c2c(C)noc2C)[C@@H]2CS(=O)(=O)C[C@@H]21 91596113 UPASBFSUEITKQE-QWHCGFSZSA-N 385.442 -0.222 0 50 GBAA CN1CCO[C@H](CNC(=O)c2cncc(C(=O)NC[C@@H]3CN(C)CCO3)c2)C1 263642843 BJPIFDJUXMRXRI-IAGOWNOFSA-N 391.472 -0.798 0 50 GBAA O=C(O)[C@@H](c1ccccc1)N1CC[C@H](NS(=O)(=O)N2CCOCC2)C1=O 473456084 YWRKMVLWDZPCLF-UONOGXRCSA-N 383.426 -0.420 0 50 GBAA CO[C@H]1C[C@@H](C(N)=O)N(c2ncnc3c2ncn3C[C@H](O)[C@@H]2CCCO2)C1 888097285 GVJLGDRNBOYYCO-CYDGBPFRSA-N 376.417 -0.555 0 50 GBAA Cc1cc(CNC(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)ccn1 534593088 FLAQMYAKERKXJP-UHFFFAOYSA-N 383.474 -0.206 0 50 GBAA COCCn1nnc([C@H]2CN(C(=O)c3cccc(-n4cnnc4)n3)CCO2)n1 1857711931 IYGYWCDCCTUFHO-CYBMUJFWSA-N 385.388 -0.491 0 50 GBAA COCCn1nnc([C@@H]2CN(C(=O)C3CCN(C(=O)N(C)C)CC3)CCO2)n1 1857739616 XRBVRMCBKNKARR-AWEZNQCLSA-N 395.464 -0.387 0 50 GBAA COC1(C(=O)N2CCOCC2)CCN(C(=O)[C@@H]2CCCCn3nnnc32)CC1 1857706220 LBVIPGYKCDNQQD-CQSZACIVSA-N 392.460 -0.193 0 50 GBAA Cn1ncc(C2CCC2)c1CNC(=O)C(=O)NCCN1CCCS1(=O)=O 2325820402 SWRZDZPXRMWCBM-UHFFFAOYSA-N 383.474 -0.545 0 50 GBAA O[C@H](COc1cccc(OC[C@H](O)CN2CCOCC2)c1)CN1CCOCC1 13118886 HEKXJKVSWLBHQG-HDICACEKSA-N 396.484 -0.170 0 50 GBAA CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](N(C)C)[C@H](OC(C)=O)[C@H]1OC(C)=O 71782969 XNVREYOKHFADTF-OLMNGRFOSA-N 375.374 -0.369 0 50 GBAA O=C1NCCN(Cc2ccccc2)[C@@H]1CC(=O)N1CCN(c2nc[nH]n2)CC1 426624863 TXLUAHQSOTXEME-MRXNPFEDSA-N 383.456 -0.156 0 50 GBAA Cn1c(N2CC[C@H](NC(=O)CCc3cncc(F)c3)C2)cc(=O)n(C)c1=O 1857532697 IKYHDFYHVIPJMZ-AWEZNQCLSA-N 375.404 -0.054 0 50 GBAA O=C(NCc1cccc(-c2nnn[nH]2)c1)[C@H]1CNC[C@H](C(=O)N2CCOCC2)C1 96162126 DYCOVBQVAIZFCX-HZPDHXFCSA-N 399.455 -0.433 0 50 GBAA Cc1cnc2c(C(=O)NCC3CCN(C(=O)Cn4cnnn4)CC3)cnn2c1 952868512 AISHZDRBEMEXST-UHFFFAOYSA-N 383.416 -0.307 0 50 GBAA O=c1c2ccc(F)cc2ncn1CCCNCCCNC(CO)(CO)CO 1875388336 XEUNWWULRQMYMN-UHFFFAOYSA-N 382.436 -0.789 0 50 GBAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3cnn(C)c3C)[C@@H]2SC1 17080548 RCWZRULUUPXSNC-ABAIWWIYSA-N 394.409 -0.356 0 50 GBAA O=C(CS(=O)(=O)C[C@@H](O)CO)NCCOc1cccc(C(F)(F)F)c1 268605221 HGOCYUJKCRZWQZ-NSHDSACASA-N 385.360 -0.032 0 50 GBAA CCNC(=O)NCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 473112262 CACMCLIHCDTJHL-IDTAVKCVSA-N 397.461 -0.920 0 50 GBAA Cc1nc(N2CCc3nc(C(=O)N4CCN(c5nc[nH]n5)CC4)cn3CC2)no1 1940193400 RMHXUSDQETUREJ-UHFFFAOYSA-N 398.431 -0.282 0 50 GBAA O=C1NCCN1CCNS(=O)(=O)c1cccc(C(=O)N2CCOCC2)c1 95360401 JRNMHMTXINLKQU-UHFFFAOYSA-N 382.442 -0.538 0 50 GBAA CCS(=O)(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(c3nnc(C)s3)C2)CC1 1857735656 FTXWTGODZREDBG-LLVKDONJSA-N 387.487 -0.307 0 50 GBAA COc1cc(CC(=O)N2CCN3C(=O)CNC(=O)[C@@H]3C2)cc(OC)c1OC 65386644 JLCTZIJTZVMRRH-LBPRGKRZSA-N 377.397 -0.576 0 50 GBAA O=C1CNC[C@@H](C(=O)N2CCC3(CC2)c2nc[nH]c2CCN3C(=O)C2CC2)N1 95528658 NXFVRDXJXNNGCO-AWEZNQCLSA-N 386.456 -0.890 0 50 GBAA CN1CCOC2(CCN(S(=O)(=O)CC[C@@H]3CCS(=O)(=O)C3)CC2)C1 1772816231 LDVQVDUGHRNCOB-AWEZNQCLSA-N 380.532 -0.062 0 50 GBAA CN1CC(=O)N2CCN(c3nccc(-c4cc(C(=O)O)ccn4)n3)C[C@@H]2C1=O 72410620 HSKIRTOTFOPPPH-CQSZACIVSA-N 382.380 -0.274 0 50 GBAA CS(=O)(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)c2cccc3[nH]ncc23)CCO1 262675131 ADFPFCVMGXQEMQ-NSHDSACASA-N 396.425 -0.250 0 50 GBAA Cc1cc(C)n2nc(CC(=O)N[C@H]3CCN(c4cnccn4)C[C@@H]3O)nc2n1 1565511862 KVQZUAFBEPEOIH-KBPBESRZSA-N 382.428 -0.170 0 50 GBAA CC(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](OC(C)=O)[C@H]1OC(C)=O 12379948 SFEQTFDQPJQUJM-QZDOHJIMSA-N 394.340 -0.557 0 50 GBAA biogenic O=C(CCc1ccccc1)N[C@H]1CN[C@H](C(=O)N2CCS(=O)(=O)CC2)C1 67878505 OXQDDHWMQGYBDE-CVEARBPZSA-N 379.482 -0.277 0 50 GBAA CC(=O)N1CCN(c2ncccc2CNC(=O)CCCS(N)(=O)=O)CC1 67934866 ARBJMWXSLMYWBM-UHFFFAOYSA-N 383.474 -0.565 0 50 GBAA CCN(C(=O)[C@@H]1CCN(C)C(=O)C1)C1CN(C(=O)[C@@H]2CCN(C)C(=O)C2)C1 330080806 JPBHPBNFJHOWQZ-ZIAGYGMSSA-N 378.473 -0.218 0 50 GBAA CCc1nccn1CCC(=O)N1C[C@H]2CN(C(=O)CNC(C)=O)C[C@]2(CO)C1 1772710312 UFQRWQMREKUTQR-KXBFYZLASA-N 391.472 -0.749 0 50 GBAA Cn1nnnc1[C@@H]1CN(S(=O)(=O)c2ccc3oc(=O)n(C)c3c2)CCO1 2356162746 QQIFHWBTNDVGNS-LBPRGKRZSA-N 380.386 -0.583 0 50 GBAA O=C1NC(=O)[C@@](c2cccnc2)(C2CCN(C(=O)c3c[nH]c(=O)cn3)CC2)N1 67879547 HUGAFXSDHWWLCB-SFHVURJKSA-N 382.380 -0.248 0 50 GBAA COCC(=O)N1CCN(S(=O)(=O)c2cccs2)[C@H]2CS(=O)(=O)C[C@H]21 95510128 RMSJFLAZMAMHGQ-MNOVXSKESA-N 394.496 -0.607 0 50 GBAA CN(C)C(=O)N1CCN(C(=O)Cc2ccc(O)cc2)[C@@H]2CS(=O)(=O)C[C@@H]21 219519949 PPZYAILAXPJFPL-CABCVRRESA-N 381.454 -0.074 0 50 GBAA Cc1ccccc1NC(=O)CCNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O 670447523 NAVGBCRMCYEOII-UHFFFAOYSA-N 380.426 -0.300 0 50 GBAA O=C(Cn1cccn1)N1CCCN(C(=O)c2ccc(-n3cnnn3)cc2O)CC1 1529106915 UAHPFUVCYUBOAX-UHFFFAOYSA-N 396.411 -0.061 0 50 GBAA CC(=O)N1CCC2(CC1)OCCc1sc(C(=O)N[C@@H](CO)C(N)=O)cc12 1857691162 XFXPUZZEXZPEQJ-LBPRGKRZSA-N 381.454 -0.266 0 50 GBAA O=C1NCCN(Cc2ccc(Cl)c(F)c2)[C@H]1CC(=O)N(CCO)CCO 72152958 LTNWLJFNMNEXQD-HNNXBMFYSA-N 387.839 -0.017 0 50 GBAA O=C(CN1C(=O)CNC1=O)N[C@@H]1CCOC[C@H]1Oc1ccc(C(=O)O)cc1 220692665 YCKVALLJPAIPRP-CHWSQXEVSA-N 377.353 -0.411 0 50 GBAA O=C(Cn1ncnn1)N1C[C@H]2CN(c3noc(-c4ccccc4)n3)C[C@@]2(CO)C1 1772816606 PSUMNKALIOQNAR-KBXCAEBGSA-N 396.411 -0.320 0 50 GBAA COCc1nc([C@H]2COCCN2S(=O)(=O)c2c(C)nc(O)nc2O)no1 1875346013 PWEFJLMQVPWWRG-MRVPVSSYSA-N 387.374 -0.512 0 50 GBAA O=C(O)COCCOc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 2325893471 KGLHVSUOWRCMJJ-JTQLQIEISA-N 376.321 -0.432 0 50 GBAA CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCO[C@@H](c4nn[nH]n4)C3)cc21 2356140009 QAVRFXJPPLPHHY-CQSZACIVSA-N 394.413 -0.293 0 50 GBAA CCc1ccc(OC[C@@H](O)Cn2c(NN)nc3c2c(=O)n(C)c(=O)n3C)cc1 625934 ZQOJSMYSZOBLDN-LBPRGKRZSA-N 388.428 -0.278 0 50 GBAA CCOC(=O)CN(C)c1ncc(CN2CCN(C(=O)c3nc[nH]n3)CC2)cn1 55343537 WFYXTSOMPDOEIG-UHFFFAOYSA-N 388.432 -0.448 0 50 GBAA CN(C)S(=O)(=O)N1CCC[C@H](CNC(=O)C(C)(C)N2CCOCC2)C1 827634974 JDQADOXWTAQUQY-CQSZACIVSA-N 376.523 -0.268 0 50 GBAA CN(C)Cc1nc(C(=O)N2C[C@H](O)[C@H](CS(=O)(=O)N(C)C)C2)cs1 1529192441 VSFBBJUEACUQNI-JQWIXIFHSA-N 376.504 -0.471 0 50 GBAA Cc1nc(C)c(CC(=O)N2CCO[C@@H]3CC[C@H](C(=O)NCCO)C[C@H]32)c(O)n1 1940196177 PYHNZTCEMLTLEZ-NUEKZKHPSA-N 392.456 -0.154 0 50 GBAA CC(C)NC(=O)[C@@H]1C[C@@H](n2cc(CNS(=O)(=O)N3CCCC3)nn2)CN1 67818086 KGMOCTQYEPAVEV-KGLIPLIRSA-N 385.494 -0.864 0 50 GBAA CCCc1cc(C(=O)N2CCN(C(=O)COC)[C@@H]3CS(=O)(=O)C[C@@H]32)[nH]n1 77504848 LOSWQVFHEKOCQO-KGLIPLIRSA-N 384.458 -0.541 0 50 GBAA O=C(CN1CCCCC1)N1CCN(c2ncccn2)[C@H]2CS(=O)(=O)C[C@H]21 216591287 WJMOBAWMCRBZRJ-CABCVRRESA-N 379.486 -0.223 0 50 GBAA NC(=O)[C@H]1CCCN(CCCNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)C1 670468792 UWYRFGVOIIVYIC-NSHDSACASA-N 385.442 -0.044 0 50 GBAA CC(=O)N1CSC[C@@H]1C(=O)N1CCC[C@H]1CNC(=O)c1nsnc1O 1875345615 DFJZOBQZLSJZGL-VHSXEESVSA-N 385.471 -0.114 0 50 GBAA COC(=O)NCc1cn(-c2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)nn1 1875356827 UDYGKUAHVWYTCJ-CQSZACIVSA-N 398.379 -0.116 0 50 GBAA CC(C)=CCN1CCN(S(=O)(=O)c2cn(C)cn2)[C@H]2CS(=O)(=O)C[C@H]21 72410481 ULAIBMYANYRVSH-KGLIPLIRSA-N 388.515 -0.142 0 50 GBAA COC(=O)N1CCN(C[C@@]2(O)CCCN(C(=O)Cn3nc(C)cc3N)C2)CC1 1857722980 SDRVJZXKYSOLMN-SFHVURJKSA-N 394.476 -0.489 0 50 GBAA Cc1c2ccc(=O)cc-2oc(O)c1CCC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1O 334157943 ZYNBCNSONYXYBT-KBPBESRZSA-N 381.406 -0.035 0 50 GBAA COCc1noc(CNC(=O)[C@@]23CCCN(C(=O)CO)[C@H]2CN(C)CC3)n1 1857681177 BIADWUBQNPJBOD-YVEFUNNKSA-N 381.433 -0.863 0 50 GBAA CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)N(C)C)CC2)CC1 10688837 PGUQGJWDKPWQKK-UHFFFAOYSA-N 376.479 -0.195 0 50 GBAA COC(=O)C[C@]1(C(=O)OC)N[C@@H](c2cccc(C)n2)[C@H]2C(=O)N(C)C(=O)[C@H]21 210132351 MZPYIJHKWCAVQG-NUXNZHGMSA-N 375.381 -0.260 0 50 GBAA Cc1nc(CNC(=O)N2CCN[C@H]3CS(=O)(=O)C[C@H]32)nc2c1CCCC2 426526120 NOSGWIWJEWOINM-LSDHHAIUSA-N 379.486 -0.056 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2ccccc2-n2cnnc2)C[C@@H]1O 1529100720 XORLTKFASGYFEQ-WFASDCNBSA-N 379.442 -0.408 0 50 GBAA CC(=O)N1CC[C@H](NC(=O)c2nccnc2C(=O)N2CCCCC2)[C@@H](O)C1 1565512320 FZXMCZSKHMEYPY-KBPBESRZSA-N 375.429 -0.186 0 50 GBAA O=C(CCn1cnnn1)N1C[C@@H]2CN(C3CSCCSC3)C[C@]2(CO)C1 1772811936 BYRDFRNAPCCKEK-XJKSGUPXSA-N 398.558 -0.336 0 50 GBAA Cn1c(C(=O)N2CCN(Cc3ccoc3)[C@@H](CCO)C2)cc(=O)n(C)c1=O 95499704 GZOKMOYVPKPXBH-AWEZNQCLSA-N 376.413 -0.614 0 50 GBAA O=C1OCCCN1CCNc1nccc(N2CCN[C@@H]3CS(=O)(=O)C[C@@H]32)n1 247961852 YARLBYPTBGEWHW-OLZOCXBDSA-N 396.473 -0.694 0 50 GBAA COCc1nc(CN2CCN(c3ncccn3)[C@H]3CS(=O)(=O)C[C@H]32)no1 1565528521 WRRSOOVSYBMWDH-NEPJUHHUSA-N 380.430 -0.506 0 50 GBAA CCn1ncnc1CN1C[C@H]2CN(c3nc(N)nc4[nH]cnc34)C[C@]2(CO)C1 1775980663 GOLADCCOBUZIGD-GTNSWQLSSA-N 384.448 -0.523 0 50 GBAA COCC(=O)N[C@@H]1CC[C@H](NC(=O)c2cc(S(N)(=O)=O)ccc2OC)C1 1857684385 LTUFIOKCSVZHOU-MNOVXSKESA-N 385.442 -0.244 0 50 GBAA O=C(NC1CC1)[C@H]1CC[C@H]2OCCN(C(=O)c3cc(-n4cnnn4)n[nH]3)[C@@H]2C1 1940197081 QTJFOGOGUMZCFY-ZLKJLUDKSA-N 386.416 -0.326 0 50 GBAA Cc1ccc(C)c(S(=O)(=O)N2CCN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]3C2)c1 14742962 ZDLGBPHRKKBDFO-NFAWXSAZSA-N 381.454 -0.616 0 50 GBAA CCN1CCN(C(=O)c2cnc3ccccn3c2=O)[C@H]2CS(=O)(=O)C[C@H]21 77376860 JRFZYOVGLTVCJD-KGLIPLIRSA-N 376.438 -0.362 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2nc(=O)c3ccccc3[nH]2)C[C@H]1O 1704352077 WUTKWMRJJLTFIQ-GXFFZTMASA-N 380.426 -0.753 0 50 GBAA CN(C)C[C@H]1C[C@@H](O)CN1c1cc(N2CCc3c(CO)nn(C)c3C2)ncn1 2325800419 FZGLJCIOSCEEJU-ZIAGYGMSSA-N 387.488 -0.234 0 50 GBAA O=C(N[C@H]1C[C@H]2C(=O)N[C@H](CO)C(=O)N2C1)c1ccc(Br)cc1 14752635 OPZIPOUEPDZGOE-TUAOUCFPSA-N 382.214 -0.361 0 50 GBAA O=C(O)CCN1CCN(CC(=O)N2CCCCCC2)[C@H]2CS(=O)(=O)C[C@H]21 91486877 AHNIFPUAVJMRNJ-CABCVRRESA-N 387.502 -0.353 0 50 GBAA CN(C)CCN1C[C@]2(CCCN(C(=O)CN3CC(=O)NC3=O)C2)CCC1=O 91974088 VBEBAWOTFFLNPB-GOSISDBHSA-N 379.461 -0.669 0 50 GBAA NC(=O)NCC(=O)N1CCO[C@@H]2CC[C@H](C(=O)NCc3cccnc3)C[C@H]21 2100534894 YPFGOXBWTXYBJS-RRFJBIMHSA-N 375.429 -0.238 0 50 GBAA O=C(CN1CCOC1=O)N[C@@H]1C[C@@H](C(=O)NCCc2ncc[nH]2)CC[C@H]1O 2100557634 XJMWATIAFJFUFX-YNEHKIRRSA-N 379.417 -0.834 0 50 GBAA Cn1c(=O)[nH]c(=O)c2c1nc(NCCCO)n2C[C@H](O)COc1ccccc1 2258800 LYSFROMVSUEAQI-LBPRGKRZSA-N 389.412 -0.343 0 50 GBAA CCc1n[nH]cc1C(=O)N1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21 77320304 XVBRHEIEHYESPK-UONOGXRCSA-N 376.442 -0.110 0 50 GBAA O=C1CN(C(=O)C(=O)N2CCC[C@H](CN3CCOCC3)C2)[C@H]2CCCC[C@@H]2N1 410453142 SAXMFIFABVSJCW-IKGGRYGDSA-N 392.500 -0.173 0 50 GBAA C[C@@H](O)[C@@H]1NC(=O)[C@H]2CN(Cc3cn(C)nc3-c3ccccc3)CCN2C1=O 14531859 UXOBCPMVPFCHQA-XYPHTWIQSA-N 383.452 -0.021 0 50 GBAA Cc1cc(C)n(CC(=O)N2CC[C@@]3(O)CCN(C(=O)N(C)C)C[C@H]3C2)c(=O)n1 91893859 SBQBVCCOQHIPRR-DNVCBOLYSA-N 391.472 -0.173 0 50 GBAA O=C(CC[C@@H]1CCCN(S(=O)(=O)c2c[nH]c(=O)[nH]c2=O)C1)N1CCCC1 95526521 NSUJSOIJHVPDBX-LBPRGKRZSA-N 384.458 -0.134 0 50 GBAA COc1nccnc1N1CCCN(C(=O)C[C@H]2C(=O)N(C)C(=O)N2C)CC1 1772810006 BZTZNPOWCPJFIF-LBPRGKRZSA-N 376.417 -0.194 0 50 GBAA Cc1nc2c(c(=O)n1C)CN(S(=O)(=O)CC[C@@H]1CCS(=O)(=O)C1)C2 1857689649 UQCLGHSEZHONHG-NSHDSACASA-N 375.472 -0.441 0 50 GBAA CN(CC(=O)N[C@H]1C[C@H]2CO[C@@H](CC(=O)N(C)C)CN2C1)Cc1ccncc1 1857716964 JXRBWDJAYOQEFW-BZSNNMDCSA-N 389.500 -0.050 0 50 GBAA COC(=O)[C@H]1C[C@H](NC(=O)[C@H]2CC[C@@H](NC(=O)c3cn(C)cn3)[C@H](O)C2)C1 2100540050 AYAPDNGMMQSVSQ-XOBFJNJYSA-N 378.429 -0.253 0 50 GBAA CO[C@@H]1CC[C@H](C(=O)NCCn2ccnn2)C[C@H]1NC(=O)c1ccc(=N)[nH]c1 2356138401 ABIFFOPXJPSSMZ-NWANDNLSSA-N 387.444 -0.184 0 50 GBAA COCCN(C)CCN1CC2(CCN(C(=O)[C@H]3CN(C)C(=O)N3)CC2)OC1=O 77380567 PBWWJSJUUMCZGC-CQSZACIVSA-N 397.476 -0.598 0 50 GBAA Cc1cc(C(=O)N[C@]2(C)CCOC3(CCN(CC(N)=O)CC3)[C@H]2O)nc(C)n1 1772707599 QUBCHRAVHIQONQ-ZWKOTPCHSA-N 391.472 -0.317 0 50 GBAA N[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)C3CCN(C(=O)c4ccncc4)CC3)C[C@@H]12 1857710565 DKUWRBXKHUPOAV-XHSDSOJGSA-N 392.481 -0.484 0 50 GBAA CO[C@@H](C(=O)N1CC(CO)(NC(=O)CSCC(N)=O)C1)c1ccccc1 1875347564 PVDVAYSIPFFTPS-OAHLLOKOSA-N 381.454 -0.718 0 50 GBAA Nc1cc(C(=O)N2CCN(C(=O)C3CCC3)[C@@H]3CS(=O)(=O)C[C@@H]32)ccn1 72420225 LJDRGNWRVXLDEC-KGLIPLIRSA-N 378.454 -0.086 0 50 GBAA CS(=O)(=O)N1CCN(C(=O)CCc2ccncc2)[C@@H]2CS(=O)(=O)C[C@@H]21 212048064 SVVUOEYDDOFDKQ-KGLIPLIRSA-N 387.483 -0.716 0 50 GBAA CNC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCN(S(C)(=O)=O)C2)cc1 1506422157 PAJSAJUSGHMHOG-GFCCVEGCSA-N 389.499 -0.004 0 50 GBAA CN(C)C[C@]12CN(C(=O)Cc3ccccc3)C[C@H]1CN(C(=O)Cn1ncnn1)C2 1772701413 FMUUTIGHOUHYJM-FXAWDEMLSA-N 397.483 -0.236 0 50 GBAA Cc1nc(N(C)C)ncc1C(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NC1CCOCC1 1775981310 JNWLSOKFOGUSSV-HUUCEWRRSA-N 397.501 -0.485 0 50 GBAA CO[C@@H]1CC[C@H](C(=O)NCCn2cncn2)C[C@H]1NC(=O)c1[nH]nnc1C 2356167195 UXOGPUHVNRCEFT-YNEHKIRRSA-N 376.421 -0.565 0 50 GBAA CCN1CCC[C@@H]1CNS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C 12275066 PEPLAHRABJBNNJ-GFCCVEGCSA-N 380.470 0.000 0 50 GBAA COC(=O)CNC(=O)[C@@H](Cn1cc(C)c(=O)[nH]c1=O)NC(=O)OC(C)(C)C 22130582 FOAJKHRGSZJYDZ-SNVBAGLBSA-N 384.389 -0.972 0 50 GBAA COC(=O)c1cccc([C@H]2N[C@@](CO)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)c1 65417123 RSWXJQFAEGDMJD-JJFYZRJRSA-N 376.365 -0.747 0 50 GBAA O=C(Cn1cnnn1)N1CCC(N2CCC[C@H](C(=O)N3CCCC3)C2)CC1 71759143 XMHXBWURXPZKDY-HNNXBMFYSA-N 375.477 -0.002 0 50 GBAA O=C(c1cn(CCN2CCNCC2)nn1)N1CCC(C(=O)N2CCCC2)CC1 77323800 SWWOWAGZKOKRDM-UHFFFAOYSA-N 389.504 -0.342 0 50 GBAA Cc1c(CN(C)C(=O)CCCn2nnnc2CN2CCOCC2)cnn1C 95522994 DGSINPSRSKDAJD-UHFFFAOYSA-N 376.465 -0.014 0 50 GBAA COCC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)CN1CCc2ccccc2C1 1775977102 DQFPNDJLLXHMRA-HZPDHXFCSA-N 395.481 -0.911 0 50 GBAA O=C1CN(C[C@@H]2COCCN(C(=O)Cn3nc4ccccc4n3)C2)CCCN1 1857695303 DEABABJHOINRFJ-HNNXBMFYSA-N 386.456 -0.272 0 50 GBAA COCc1nnc(N2C[C@H](C(=O)N3CC(N4CCOCC4)C3)CC2=O)s1 1857729890 IPHFRUAIOGFDQN-LLVKDONJSA-N 381.458 -0.420 0 50 GBAA COC(=O)C[C@H](NC(=O)CNS(=O)(=O)c1ccc(C)cc1C)C(=O)OC 55253332 LDDWOXAAVNMYRL-LBPRGKRZSA-N 386.426 -0.197 0 50 GBAA CC(C)CN1C[C@H]2CN(C(=O)CCn3ccc(=O)[nH]c3=O)C[C@@]2(C(=O)O)C1 215067820 IZLZAGZIHIBLJZ-UGSOOPFHSA-N 378.429 -0.572 0 50 GBAA NC(=O)CN1CCC[C@@H](C(=O)NCC2CCN(C(=O)c3cnc[nH]3)CC2)C1 1506408832 XUUFKCWCFOAMTO-CQSZACIVSA-N 376.461 -0.425 0 50 GBAA Cc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCCN=c2nc[nH]n2C)o1 2356156831 STMMUPXKEUKKGY-AWEZNQCLSA-N 375.433 -0.943 0 50 GBAA O=C1NCC(=O)N2CCN(S(=O)(=O)c3ccc(-n4cccn4)cc3)C[C@@H]12 65382976 JLVMGUCUSSBAPY-AWEZNQCLSA-N 375.410 -0.796 0 50 GBAA Nc1nnnn1CC(=O)N1CCC2(CC1)c1nc[nH]c1CCN2C(=O)C1CC1 95518162 DWHDITOJYMXEKB-UHFFFAOYSA-N 385.432 -0.709 0 50 GBAA O=C(NCC(=O)N1CCC[C@@H](CNC(=O)[C@H]2CCCN2)C1)c1ncccc1O 495576826 KBUGKWVSPSFDJE-UONOGXRCSA-N 389.456 -0.376 0 50 GBAA CS(=O)(=O)NCCC(=O)Nc1ccc(OCC(=O)N2CCOCC2)cc1 952973202 GFFUQFMTAJAPKZ-UHFFFAOYSA-N 385.442 -0.198 0 50 GBAA CN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 35358111 RQWRFXOBQNDZRF-UHFFFAOYSA-N 389.499 -0.356 0 50 GBAA CC(C)C[C@H](NC(=O)C(=O)N1CCN[C@@H](C(C)C)C1)C(=O)N1CCOCC1 2325754891 LZQSVYVVGUJENK-JKSUJKDBSA-N 382.505 -0.168 0 50 GBAA COc1cccc(CN2C[C@]34C=C[C@H](O3)[C@@H](C(=O)N3CCNC(=O)C3)[C@H]4C2=O)c1 77379318 RIINPDOKDKKZBW-DKXUYOFUSA-N 397.431 -0.064 0 50 GBAA CCS(=O)(=O)N1CCC(C(=O)N2CC[C@H](S(=O)(=O)NC(C)C)C2)CC1 408394143 HYGAJUFWPUDDNO-AWEZNQCLSA-N 395.547 -0.023 0 50 GBAA COCCn1nnc([C@H]2CN(C(=O)Cc3ccc(-n4cnnn4)cc3)CCO2)n1 2100482551 HXCKYEBSPQPZAK-OAHLLOKOSA-N 399.415 -0.562 0 50 GBAA COCC(=O)N1C[C@H]2[C@@H](NC(=O)c3ccc4c(c3)OCO4)CS(=O)(=O)[C@H]2C1 1857705563 MMEZRVPZXZHQSY-HUBLWGQQSA-N 396.421 -0.585 0 50 GBAA Cc1oc(C(=O)N[C@H]2CCCN(C(=O)[C@@H](O)C3CC3)C2)cc1S(N)(=O)=O 2325826824 NHKNZRKGVRZZEM-FZMZJTMJSA-N 385.442 -0.273 0 50 GBAA O=C1CN(C(=O)C(=O)N2CCC[C@H](CN3CCOCC3)C2)[C@@H]2CCCC[C@@H]2N1 410453145 SAXMFIFABVSJCW-IXDOHACOSA-N 392.500 -0.173 0 50 GBAA COC1(C(=O)NC[C@@H]2Cc3nnc(C)n3C2)CCN(C(=O)c2ncc[nH]2)CC1 1857695238 APJLDUQIILWQKR-ZDUSSCGKSA-N 387.444 -0.080 0 50 GBAA C1COCCN2CCOCCOCCN(CCO1)CCOCCOCC2 3882229 AUFVJZSDSXXFOI-UHFFFAOYSA-N 376.494 -0.283 0 50 GBAA in-vitro CN(CCn1cccn1)c1nccc(N2CCN[C@H]3CS(=O)(=O)C[C@H]32)n1 77426286 VIJYTOIWSLXLGE-UONOGXRCSA-N 377.474 -0.615 0 50 GBAA CN(C)S(=O)(=O)Nc1ccc(S(=O)(=O)NCCN2CCNCC2)cc1 823725416 KFTXXBJROOEYPI-UHFFFAOYSA-N 391.519 -0.912 0 50 GBAA Cn1cc(S(=O)(=O)N(CCC(N)=O)CCc2ccccc2)c(=O)n(C)c1=O 952990148 UXAVWVBCIXBZHK-UHFFFAOYSA-N 394.453 -0.807 0 50 GBAA O=C(CCn1cnnn1)N1C[C@H]2CN(C3CSCCSC3)C[C@@]2(CO)C1 1772811934 BYRDFRNAPCCKEK-CJNGLKHVSA-N 398.558 -0.336 0 50 GBAA O=C(Cc1ccc(F)cc1)N[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)Cc1cc[nH]n1 1775983064 HFTAOFLYMCVMHJ-HUUCEWRRSA-N 394.428 -0.268 0 50 GBAA CN(C)C(=O)N1CCN(C(=O)c2ccc(CO)cc2)[C@H]2CS(=O)(=O)C[C@H]21 77353437 NHGFVLPAGMGBNJ-LSDHHAIUSA-N 381.454 -0.216 0 50 GBAA Cn1c(CCC(=O)NCC(N)=O)nc2cc(S(=O)(=O)N3CCCC3)ccc21 77388626 BFKPJJQGUJCOFS-UHFFFAOYSA-N 393.469 -0.108 0 50 GBAA CN(C)S(=O)(=O)CCNC(=O)c1ccc2c(c1)nc(N1CC[C@H](O)C1)n2C 95376760 QHJZVCKVQONXNQ-ZDUSSCGKSA-N 395.485 -0.235 0 50 GBAA O=S1(=O)CC[C@@H](CCS(=O)(=O)N2CCN(C3CCOCC3)CC2)C1 1857692488 HDLNTORRYKNSSU-AWEZNQCLSA-N 380.532 -0.062 0 50 GBAA COc1ccc(C(=O)OC[C@@H]2O[C@H](n3ccc(N)nc3=O)[C@@H](O)[C@H]2O)cc1 257357087 LYHXESJFGZDRJV-MXAVVETBSA-N 377.353 -0.690 0 50 GBAA CNC(=O)[C@@H]1Cc2ccccc2CN1CCn1cnc2c1c(=O)n(C)c(=O)n2C 367606127 FLKHWTSPZFNXTA-HNNXBMFYSA-N 396.451 -0.393 0 50 GBAA O=C(CN1C(=O)CNC1=O)N1CCOC2(CCN(C(=O)c3ccco3)CC2)C1 827969315 AFJULHKGZOKVPT-UHFFFAOYSA-N 390.396 -0.335 0 50 GBAA Cc1nc(C(=O)NC2CN(S(C)(=O)=O)C2)nc(N2CC[C@@H](N(C)C)C2)c1C 1875404090 UMGWXJZBTNZFJI-CQSZACIVSA-N 396.517 -0.393 0 50 GBAA O=C(Cn1ncc2ccccc2c1=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 44604762 LRSWDODMLDVIAW-OAHLLOKOSA-N 390.465 -0.272 0 50 GBAA CCn1cc(S(=O)(=O)N[C@@H]2[C@H]3CC[C@@H]2CN(C(=O)[C@H]2CCC(=O)N2)C3)cn1 1857681028 ZRLOUNPKQHCAGV-FIRUKDTASA-N 395.485 -0.303 0 50 GBAA CNC(=O)C[C@H]1C(=O)NCCN1Cc1cccc(C(=O)Nc2cn(C)nn2)c1 67909494 LWNHSHIQOWPASF-AWEZNQCLSA-N 385.428 -0.496 0 50 GBAA CS(=O)(=O)N1C[C@H]2CN(Cc3cccc(OCCO)c3)C[C@@]2(C(=O)O)C1 96164751 XAKGIWMURPKCEE-RHSMWYFYSA-N 384.454 -0.164 0 50 GBAA Cc1nc(S(=O)(=O)N2CCN(C(=O)C[C@@H]3CCCC(=O)N3)CC2)cn1C 288702953 YJSRNRRYOQBNAL-ZDUSSCGKSA-N 383.474 -0.380 0 50 GBAA O=C(Cn1ncnn1)NC[C@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1 299798466 QANGWQUJTAGZJI-INIZCTEOSA-N 391.476 -0.861 0 50 GBAA CC(C)(C)OC(=O)N[C@H](Cc1cn(CCCN)nn1)C(=O)NS(C)(=O)=O 888095769 XXJVNDPDKIIZAH-LLVKDONJSA-N 390.466 -0.862 0 50 GBAA CSCC(=O)N1C[C@H]2[C@H](NC(=O)C3CCN(C)CC3)CS(=O)(=O)[C@H]2C1 1857702512 MDKUDHSPVXXYNK-MJBXVCDLSA-N 389.543 -0.569 0 50 GBAA CNCCNC(=O)c1cccc(S(=O)(=O)NC[C@H]2CCS(=O)(=O)C2)c1 97674104 PTLUERWECWLDJM-GFCCVEGCSA-N 389.499 -0.651 0 50 GBAA Cn1[nH]c2c(c1=NC(=O)C1=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC1)CSC2 334159186 YLBYKYUQXNSFKZ-SECBINFHSA-N 397.482 -0.307 0 50 GBAA CN(C[C@]1(O)CCN(Cc2ccccc2)C1)C(=O)NCCN1C(=O)CNC1=O 363736237 HSPZIKDTVCKUQX-LJQANCHMSA-N 389.456 -0.183 0 50 GBAA CC(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O 8781280 SFEQTFDQPJQUJM-QOFRNUMZSA-N 394.340 -0.557 0 50 GBAA biogenic O=C(c1ccn2ncnc2c1)N1CCCN(S(=O)(=O)N2CCOCC2)CC1 1857675852 KHJSYWXQACVJJQ-UHFFFAOYSA-N 394.457 -0.546 0 50 GBAA COCCn1nnc([C@@H]2CN(S(=O)(=O)c3cccc(C(=O)O)c3)CCO2)n1 1857713820 SZKYYWOXMBLRSM-ZDUSSCGKSA-N 397.413 -0.220 0 50 GBAA CNC(=O)Cc1nc([C@H]2CC[C@@H](N)[C@H](OC)C2)n(-c2ccc3nnc(C)n3n2)n1 1857737120 YFWIBSSXNRWBRF-YNEHKIRRSA-N 399.459 -0.088 0 50 GBAA O=C1CC[C@@H](C(=O)NCc2cc(CNC(=O)c3cc4ncccn4n3)ccn2)N1 2356144819 NJSGLSVPZHEYOS-AWEZNQCLSA-N 393.407 -0.051 0 50 GBAA O=C1CO[C@H](C(=O)NCC(=O)N2CCNCC2)[C@@H](c2ccccc2Cl)N1 1529113258 DFTIARGIRDPJQB-CVEARBPZSA-N 380.832 -0.556 0 50 GBAA CN1CC2(CCN(S(=O)(=O)CC[C@H]3CCS(=O)(=O)C3)CC2)OCC1=O 1857694315 KUAMJWPDLUSWHF-CYBMUJFWSA-N 394.515 -0.536 0 50 GBAA Cn1ccnc1CN1CC[C@]2(C1)CN(C(=O)c1cc(-n3cnnn3)n[nH]1)CCO2 1857694441 OQZJJESUFAHNML-KRWDZBQOSA-N 398.431 -0.764 0 50 GBAA COc1ccc(OCCNC(=O)N2CC3(C2)[C@@H](C(N)=O)CCS3(=O)=O)cc1 1875392964 BITLVBASLGDMFX-CQSZACIVSA-N 397.453 -0.242 0 50 GBAA Cn1cc(N2CCN(CC(=O)N3CCC[C@@H]4NCCC[C@@H]43)S2(=O)=O)cn1 2325787584 JETYZLVWULEENK-GJZGRUSLSA-N 382.490 -0.470 0 50 GBAA O=C1CN(C(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(CCOc5ccccc5)C(=O)[C@H]24)O3)CCN1 77485697 VFSLGWOCWPYILT-DKXUYOFUSA-N 397.431 -0.194 0 50 GBAA CS(=O)(=O)N1CCO[C@@H](CNC(=O)CN2CCOc3ccccc3C2)C1 952988375 DFOXJNNKWQWIRZ-HNNXBMFYSA-N 383.470 -0.342 0 50 GBAA O=S(=O)(c1cn[nH]c1)N1CCCN(S(=O)(=O)N2CCCCC2)CC1 952992068 YWMDJKJMMIXMIT-UHFFFAOYSA-N 377.492 -0.163 0 50 GBAA COc1cc(CC(=O)N2CCN3C(=O)CNC(=O)[C@H]3C2)cc(OC)c1OC 65386645 JLCTZIJTZVMRRH-GFCCVEGCSA-N 377.397 -0.576 0 50 GBAA Cc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1C(=O)CO 1857708645 FMOKJYHOVCXPHL-LSDHHAIUSA-N 375.425 -0.025 0 50 GBAA Cc1[nH]c(C(=O)N[C@@H]2CCC(=O)N(c3cnn(C)c3)C2)c(C)c1S(N)(=O)=O 1875358002 FMBFDPLSCLCKGJ-LLVKDONJSA-N 394.457 -0.062 0 50 GBAA Cc1cc(C)n(CCC(=O)N[C@@H]2C[C@H](C(=O)NCc3nc[nH]n3)C[C@H]2O)n1 2100483617 BBCYDWMMPPVCKO-BFHYXJOUSA-N 375.433 -0.420 0 50 GBAA O=C(N[C@H]1CCOC2(CCOCC2)C1)c1cn(CCN2CCNCC2)nn1 77323043 IFEWOYIGTIHTER-HNNXBMFYSA-N 378.477 -0.359 0 50 GBAA COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)[C@H]1CCC(=O)N1)CC2 95518785 MJORTWLWUGQXGF-CYBMUJFWSA-N 375.429 -0.463 0 50 GBAA NC(=O)[C@H]1C(=O)N(CCOCCO)[C@@]23CCOC[C@@H]2[C@H]1c1ccccc1O3 828765913 DZJKOHIUKHTAAC-JNNRSPCRSA-N 376.409 -0.152 0 50 GBAA biogenic CN(C)C(=O)N1CCN(Cc2nc3ncccn3n2)[C@@H]2CS(=O)(=O)C[C@@H]21 1073388121 OBENWXOFZBBWTI-NEPJUHHUSA-N 379.446 -0.911 0 50 GBAA CS(=O)(=O)NCCC(=O)N1C[C@H]2CC[C@@H]1CN(C(=O)c1cnccn1)C2 91644072 KYTJHRCKVGVZGS-QWHCGFSZSA-N 381.458 -0.521 0 50 GBAA NC(=O)c1cn(C2CN(C(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)C2)nn1 378547887 JKTAMOVQXSNTKD-INIZCTEOSA-N 382.424 -0.006 0 50 GBAA COC(=O)[C@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1857524807 DPOQCELSZBSZGX-BIGJJFBESA-N 376.314 -0.758 0 50 GBAA CS[C@H](C(=O)NCC1(C(N)=O)CN(C(=O)[C@H]2COC(=O)O2)C1)C(C)(C)C 1875346159 VJYHEPOOIOGLMR-NXEZZACHSA-N 387.458 -0.270 0 50 GBAA Cn1cc(S(=O)(=O)N(Cc2ccccn2)C[C@@H]2CCCO2)c(=O)n(C)c1=O 19714038 ZZLXKSLEKBMUQE-AWEZNQCLSA-N 394.453 -0.151 0 50 GBAA Nc1nc2c(c(I)cn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 44168187 TVQBNMOSBBMRCZ-RRKCRQDMSA-N 392.153 -0.448 0 50 GBAA in-vitro CS(=O)(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)c2ccc(Cl)cn2)CCO1 262972510 SBOFUUNRYJUQCI-NSHDSACASA-N 391.833 -0.078 0 50 GBAA C[C@@H]1CC[C@H](CCC(=O)N2CCO[C@@H](CN(CC(=O)O)S(C)(=O)=O)C2)O1 328602967 DMGSSVGIFJPQEM-MGPQQGTHSA-N 392.474 -0.092 0 50 GBAA Cc1ccc(-n2cccn2)cc1S(=O)(=O)N(C)[C@@H]1CS(=O)(=O)C[C@H]1O 952861063 XOLZUSGBJWVFAS-ZIAGYGMSSA-N 385.467 -0.041 0 50 GBAA CCNC(=O)C[C@@H]1COCCN1Cc1cnc2c(S(C)(=O)=O)cnn2c1 72474832 GAGXOZZMCXWPHK-CYBMUJFWSA-N 381.458 -0.140 0 50 GBAA CCOC(=O)C(O)(CCC(O)(C(=O)OCC)C(=O)OCC)C(=O)OCC 5008594 ATNFJSUVNIWCQQ-UHFFFAOYSA-N 378.374 -0.519 0 50 GBAA CC(C)=CCN1CCN(C(=O)CCc2n[nH]c(N)n2)[C@H]2CS(=O)(=O)C[C@H]21 72423780 BBXAOKFLIPYNMU-OLZOCXBDSA-N 382.490 -0.405 0 50 GBAA CN1CCN(C(=O)CCN2Cc3ccccc3C2=O)[C@H]2CS(=O)(=O)C[C@H]21 72474851 QOBADPBZYZRRSB-CVEARBPZSA-N 377.466 -0.028 0 50 GBAA Cc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CCNC(=O)[C@H](C)O 77406635 LRCMMIPAKABHOO-LBPRGKRZSA-N 396.469 -0.137 0 50 GBAA COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CN(C)CC[C@H]3O)CC2)cc1 2100534907 ZKBGQFXEAOFFFH-IAGOWNOFSA-N 397.497 -0.159 0 50 GBAA Cn1cc(CCNC(=O)C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)nn1 2325754751 BCQUBYFRBJEZKS-UHFFFAOYSA-N 388.403 -0.403 0 50 GBAA O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)cc1Br 3871103 LHLHVDBXXZVYJT-ACZMJKKPSA-N 387.079 -0.943 0 50 GBAA CNC(=O)[C@@H]1C[C@H](n2cc(CNS(=O)(=O)c3ccc(C)cc3)nn2)CN1 67965024 LUBJDWJRGNMAHW-ZFWWWQNUSA-N 378.458 -0.286 0 50 GBAA COc1ccccc1/C=C/CN1CCNC(=O)[C@@H]1CC(=O)N1CCNC(=O)C1 72164507 RRHNAFQNSAXBSL-NBUZRDOWSA-N 386.452 -0.143 0 50 GBAA O=C(c1ccc(CO)o1)N1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21 77358673 KAPNDUJVDAPSGU-QWHCGFSZSA-N 378.410 -0.310 0 50 GBAA CS(=O)(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)c2ccncc2Cl)CCO1 328606992 UMDWCZQLAPNVJU-JTQLQIEISA-N 391.833 -0.078 0 50 GBAA COC(=O)C[C@@H]1CSCCN1CC(=O)NCCCN(C)S(C)(=O)=O 471214001 WUECPJVKYHFTLI-GFCCVEGCSA-N 381.520 -0.635 0 50 GBAA CNC(=O)c1cc(S(=O)(=O)N2CCO[C@H](c3nn[nH]n3)C2)ccc1OC 2100557115 MZPHTXRBECAMKL-LBPRGKRZSA-N 382.402 -0.670 0 50 GBAA Cc1nnc(N2C[C@H](C(=O)N3CCC4(CC3)CNC(=O)CO4)CC2=O)s1 2356169507 CZYGPVKXFDWTMQ-LLVKDONJSA-N 379.442 -0.293 0 50 GBAA Cn1nc(NC(=O)Cc2c[nH]c(=O)[nH]c2=O)c2c(N3CCOCC3)cccc21 72434614 OHHMTVGQIHWRIZ-UHFFFAOYSA-N 384.396 -0.032 0 50 GBAA O=C(c1ncccc1O)N1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21 77521353 VMRVGHSHGLLVEA-NWDGAFQWSA-N 375.410 -0.295 0 50 GBAA O=C(CN1CCOCC1)N1CCC[C@@H]2CN(c3ccc4nnnn4n3)CC[C@@H]21 1875280483 NGPIGPRNKDMGIH-CABCVRRESA-N 386.460 -0.331 0 50 GBAA O=C(N[C@@H]1CCC[C@@H]1NC(=O)c1ccn2ccnc2n1)C1=NN2CCCN=C2N1 1875345439 XSPMFFDLKBQYTN-NWDGAFQWSA-N 395.427 -0.525 0 50 GBAA Cn1cncc1C(=O)N[C@H]1C[C@H](C(=O)NCCc2csc(=N)[nH]2)C[C@@H]1O 2100483866 VBWWZRDMLBVPLX-GAFUQQFSSA-N 378.458 -0.483 0 50 GBAA C[C@H]1CC2(CO1)CC(NC(=O)CN1CCN(c3cnn(C)c3)S1(=O)=O)C2 2325792475 HLLYFHREORMBOS-FUJMWEONSA-N 383.474 -0.139 0 50 GBAA CNC(=O)[C@@H]1C[C@H](n2cc(CNS(=O)(=O)c3ccc(F)cc3C)nn2)CN1 67872528 WOEGYMBVNRMMOQ-KBPBESRZSA-N 396.448 -0.147 0 50 GBAA CN(CCC(=O)NCc1nnnn1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 952970713 VETGFFNBWZMBAT-AWEZNQCLSA-N 378.458 -0.213 0 50 GBAA Cc1ccnc(NC(=O)CCC(=O)N2C[C@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)c1 1615964687 LBXNOJJNDPHCBM-KGLIPLIRSA-N 398.485 -0.181 0 50 GBAA OC[C@]12CN(Cc3cnc(N4CCOCC4)nc3)C[C@@H]1CN(Cc1cc[nH]n1)C2 1772712403 MBHKVINBXKWZDN-YLJYHZDGSA-N 399.499 -0.037 0 50 GBAA N=c1[nH]c(C(=O)N2CCC[C@](O)(CN3CCN(CCCO)CC3)C2)cs1 1857723127 UXABCKRSZDTLEE-KRWDZBQOSA-N 383.518 -0.477 0 50 GBAA CNS(=O)(=O)CCNC(=O)[C@@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12 2356154556 AAVHRXRQNDQMIN-IAISJRAMSA-N 392.481 -0.016 0 50 GBAA Cc1nc(C(=O)N2CCN(S(C)(=O)=O)[C@H]3CS(=O)(=O)C[C@H]32)c(C)o1 247562887 ZKUULUGFQMCKMG-MNOVXSKESA-N 377.444 -0.826 0 50 GBAA CN1C(=O)COc2ccc(NC(=O)N3CCN[C@@H]4CS(=O)(=O)C[C@@H]43)cc21 1565515009 XKFSPPXSRTWSQH-YPMHNXCESA-N 380.426 -0.356 0 50 GBAA CO[C@@H]1CC[C@H](C(=O)NCCc2nccs2)C[C@H]1NC(=O)Cn1cnnn1 2100554737 BFKLCCRSHNNUNU-YNEHKIRRSA-N 393.473 -0.212 0 50 GBAA CN(C)S(=O)(=O)N1CCN(C(=O)Cn2cnc3ccccc3c2=O)CC1 25204322 TWFDYVMLHHJHCI-UHFFFAOYSA-N 379.442 -0.653 0 50 GBAA O=C1NCC(=O)N2CCN(S(=O)(=O)c3ccc(-n4cccn4)cc3)C[C@H]12 65382977 JLVMGUCUSSBAPY-CQSZACIVSA-N 375.410 -0.796 0 50 GBAA CCc1n[nH]c(SCC(=O)N2C[C@H](CO)[C@H](CN3CCN(C)CC3)C2)n1 95353771 AOAVLELFDQFAMY-ZIAGYGMSSA-N 382.534 -0.227 0 50 GBAA O=C(CCn1nnnc1CN1CCOCC1)NCc1noc(C2CCC2)n1 95511110 UPIBDOSPHLJBGK-UHFFFAOYSA-N 376.421 -0.138 0 50 GBAA Cc1nc(-c2cccc(S(=O)(=O)N3CCN4CCNC(=O)[C@H]4C3)c2)no1 106270040 CDOFKKSBFXOCEX-CQSZACIVSA-N 377.426 -0.150 0 50 GBAA COc1ccc(C(=O)Nc2ccn([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c(=O)n2)cc1 106381268 UAHIASPEJUIQKN-UZMCECQYSA-N 377.353 -0.884 0 50 GBAA CCN1CC2(CCN(C(=O)[C@H]3CN(C)CCN3C(=O)COC)CC2)CC1=O 95511302 ASCIUTKDOIEXFH-OAHLLOKOSA-N 380.489 -0.364 0 50 GBAA COC(=O)[C@@H]1C[C@@]2(C(=O)OC)C[C@@](C(=O)OC)(C[C@@H](C(=O)OC)C2=O)C1=O 137811328 JSXRWQPMFIVIQA-PGNPJVIPSA-N 384.337 -0.781 0 50 GBAA C[C@H](c1nnnn1C1CC1)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1 170611915 IZZYYADHMMPSHS-CYBMUJFWSA-N 384.510 -0.821 0 50 GBAA CS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)NCCN2CCNCC2)c1 269668096 WKARXKXNSWXHPD-UHFFFAOYSA-N 381.907 -0.073 0 50 GBAA CN(C)C[C@@H]1OCCN(C(=O)c2cc(-n3cnnn3)n[nH]2)[C@H]1c1cnn(C)c1 1857736857 ZAXWPAHBIHGCIZ-ZFWWWQNUSA-N 386.420 -0.737 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2ccc(-c3nnn(C)n3)cc2)C[C@H]1O 1529185056 IMZJXODROYRJRK-UONOGXRCSA-N 394.457 -0.799 0 50 GBAA COc1cnc(C(=O)N[C@H]2CCN(c3cc(=O)n(C)c(=O)n3C)C2)c(F)c1 1857533224 UYTBRPHNWWBSNB-JTQLQIEISA-N 377.376 -0.365 0 50 GBAA CNS(=O)(=O)c1ccc(CN2C[C@@H]3CN(C(C)=O)C[C@]3(C(=O)O)C2)cc1 96132021 ZAITYJXIPHGVJB-RHSMWYFYSA-N 381.454 -0.040 0 50 GBAA CNC(=O)c1ccc(S(=O)(=O)N2CCN(C[C@H](O)CN(C)C)CC2)cc1 1506401525 SNJIPLKOBGQCQH-OAHLLOKOSA-N 384.502 -0.725 0 50 GBAA COC(=O)N1CCN(C[C@]2(O)CCCN(C(=O)Cn3nc(C)cc3N)C2)CC1 1857722979 SDRVJZXKYSOLMN-GOSISDBHSA-N 394.476 -0.489 0 50 GBAA COC(=O)c1nnn(-c2nonc2N)c1CN1CCN(c2ncccn2)CC1 20512260 AEXVSHGXXPKATB-UHFFFAOYSA-N 386.376 -0.869 0 50 GBAA Cn1nnc2c1CC[C@H](NC(=O)N[C@@H]1CCCN(S(=O)(=O)C3CC3)C1)C2 888093922 HXRNWFLBWCLOJO-NWDGAFQWSA-N 382.490 -0.072 0 50 GBAA O=C(Cn1cccn1)N[C@@H]1CS(=O)(=O)C[C@H]1NS(=O)(=O)c1ccccc1 1775977812 MKPDKDVNWNBFOO-ZIAGYGMSSA-N 398.466 -0.857 0 50 GBAA CCc1nn2c(=O)cc(CN3C[C@H]4[C@H](N(C)C)CS(=O)(=O)[C@H]4C3)nc2s1 1857691719 AQNCNCFMSGQJEH-XQQFMLRXSA-N 397.526 -0.128 0 50 GBAA CN(C[C@H](O)CO)c1ccc(C(=O)N2CCC(N3CCOCC3)CC2)cn1 67894032 QSCJLOGPIHZSTC-KRWDZBQOSA-N 378.473 -0.192 0 50 GBAA Cn1ncnc1CCNC(=O)c1cccc(S(=O)(=O)NCc2ccn[nH]2)c1 215455674 JVRRDTYBFDFUPL-UHFFFAOYSA-N 389.441 -0.011 0 50 GBAA O=C(CN1C(=O)CCC1=O)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 1251193369 BUWGHNAGYYKSOK-UHFFFAOYSA-N 390.421 -0.571 0 50 GBAA COC(=O)c1cc(=N)[nH]c(N2CCCN(S(=O)(=O)N3CCCCC3)CC2)n1 1857672416 CENZXAAWRPPVLX-UHFFFAOYSA-N 398.489 -0.081 0 50 GBAA Cc1ccn2c(C(=O)N3C[C@H]4CN(Cc5cc[nH]n5)C[C@]4(CO)C3)nnc2n1 1857692340 ZVFGPPSFEMEOAO-FZKQIMNGSA-N 382.428 -0.278 0 50 GBAA Cc1nc(C(=O)N[C@@H]2C[C@H](C(=O)N3CCS(=O)(=O)CC3)C[C@H]2O)cs1 1875245873 BQTACGBUGCTJOL-DMDPSCGWSA-N 387.483 -0.422 0 50 GBAA COC(=O)COc1ccc(Oc2nc(N(C)C)nc(N3CCOCC3)n2)nn1 2861612 NLSWMFSOEFDAAW-UHFFFAOYSA-N 391.388 -0.092 0 50 GBAA CCn1c(C2CCN(C(=O)CN3C(=O)NC(=O)C3(C)C)CC2)nn(C)c1=O 67820438 KHLDSCFNHKLUOD-UHFFFAOYSA-N 378.433 -0.362 0 50 GBAA COc1ccc(C(=O)Nc2ccn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c(=O)n2)cc1 106381272 UAHIASPEJUIQKN-AOLWHUPESA-N 377.353 -0.884 0 50 GBAA C[C@@H](CC(N)=O)N(C)S(=O)(=O)c1ccc(NS(=O)(=O)N(C)C)cc1 952989297 VWNMHXUYYHYSJM-JTQLQIEISA-N 378.476 -0.211 0 50 GBAA CN1CC[C@]2(C(=O)NCc3cc(O)ncn3)CCCN(S(C)(=O)=O)[C@H]2C1 1857690819 NCLJSVIKDRNSPE-XJKSGUPXSA-N 383.474 -0.456 0 50 GBAA Cc1noc(CSCC(=O)N[C@H]2COC[C@H]2CS(=O)(=O)N(C)C)n1 1940193744 XHXVDTOBRHDYKO-QWRGUYRKSA-N 378.476 -0.366 0 50 GBAA Cn1nnc([C@H]2CN(S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CCO2)n1 2356145871 LRMRGCHZVIZXAU-CYBMUJFWSA-N 378.414 -0.143 0 50 GBAA CNC(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(C(=O)Nc2cn(C)nn2)c1 67909492 LWNHSHIQOWPASF-CQSZACIVSA-N 385.428 -0.496 0 50 GBAA CN(Cc1cn(C)nc1C(F)(F)F)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O 151392022 VKVONNUXCBXBMC-UHFFFAOYSA-N 395.363 -0.343 0 50 GBAA CN(C(=O)N1CC(S(=O)(=O)NC2CCCC2)C1)[C@@H]1CCS(=O)(=O)C1 328823426 GOSXJCUKLOIKCA-GFCCVEGCSA-N 379.504 -0.229 0 50 GBAA O=C(COCc1ccccc1)N1CCCN(C(=O)CN2C(=O)CNC2=O)CC1 1529146274 LUQCROKUAPNVLN-UHFFFAOYSA-N 388.424 -0.184 0 50 GBAA O=C(NCCO)[C@H]1C[C@H]2CN(C(=O)c3cc[nH]n3)CC(=O)N2[C@H]1c1ccccc1 1875249715 SFWCHJJABFHCOY-MPGHIAIKSA-N 397.435 -0.068 0 50 GBAA COc1ccc(C(=O)N2CCN(S(C)(=O)=O)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 77505905 WDCFHCYGHKBHFO-UONOGXRCSA-N 388.467 -0.422 0 50 GBAA O=C1N(CC2CC2)CCC[C@@]12CCN(S(=O)(=O)c1cnc(O)[nH]c1=O)C2 91713792 MZWGZGWFMHDBOD-INIZCTEOSA-N 382.442 -0.111 0 50 GBAA Cc1c(C)[n+]([O-])c([C@H](c2ccncc2)C2C(=O)NC(=O)NC2=O)n1CC(=O)O 409415459 KMNXHDAMFBWPKI-GFCCVEGCSA-N 387.352 -0.668 0 50 GBAA CC(C)N1C[C@H](CN2CCN(S(=O)(=O)N3CCOCC3)CC2)CCC1=O 1775982596 LYSOYXFDCGTLJH-INIZCTEOSA-N 388.534 -0.172 0 50 GBAA CN1CC[C@]2(C(=O)NCCCc3cnn(C)c3)CCCN(C(=O)CO)[C@H]2C1 1857695048 RJTIRPGFHGZNLH-QFBILLFUSA-N 377.489 -0.226 0 50 GBAA O=C(Cn1nc2ccccc2n1)N1CCN(S(=O)(=O)N2CCCC2)CC1 220236961 MKPISVXZVXULEU-UHFFFAOYSA-N 378.458 -0.084 0 50 GBAA CC(=O)NC[C@H]1CN(c2ncnc3c2ncn3CC2(O)CCOCC2)CCO1 888097886 SCMMVIFOWIASIV-AWEZNQCLSA-N 390.444 -0.291 0 50 GBAA Cn1c(=O)c2c(nc(NC[C@@H](O)CO)n2Cc2ccc(Cl)cc2)n(C)c1=O 1127226 NXLZVQNVPKRSIX-GFCCVEGCSA-N 393.831 -0.100 0 50 GBAA O=C(Cn1nnnc1CN1CCOCC1)N[C@H]1CCN(Cc2ccccc2)C1 20205190 VIJIRAATIZJZPH-KRWDZBQOSA-N 385.472 -0.104 0 50 GBAA O=C(CC[C@H]1CCCN(S(=O)(=O)c2c[nH]c(=O)[nH]c2=O)C1)N1CCCC1 95526520 NSUJSOIJHVPDBX-GFCCVEGCSA-N 384.458 -0.134 0 50 GBAA CS(=O)(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)c2cn3ccccc3n2)CCO1 262981828 UGIGVCSMTABKBM-LBPRGKRZSA-N 396.425 -0.479 0 50 GBAA CO[C@@H]1CC[C@H](C(=O)N2CCC3(CCC(=O)N3)CC2)C[C@H]1NS(C)(=O)=O 1857707282 LNGBAWRSQPKLAV-BFHYXJOUSA-N 387.502 -0.010 0 50 GBAA Cn1cc(N2CCN(CC(=O)N3CCC[C@H]4NCCC[C@@H]43)S2(=O)=O)cn1 2325787583 JETYZLVWULEENK-CABCVRRESA-N 382.490 -0.470 0 50 GBAA COc1cccc(C(=O)N2CCN3C(=O)[C@H](Cc4c[nH]cn4)NC(=O)[C@H]3C2)c1 14754742 RSDVFFRLQHXVRN-JKSUJKDBSA-N 383.408 -0.188 0 50 GBAA Nc1nnnn1CC(=O)N1CCC2(CCC(=O)N(C[C@H]3CCCO3)C2)CC1 91468680 BCJAQTCJOUSKKK-CYBMUJFWSA-N 377.449 -0.335 0 50 GBAA Cc1c2ccc(=O)cc-2oc(O)c1CCC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1O 334157946 ZYNBCNSONYXYBT-ZIAGYGMSSA-N 381.406 -0.035 0 50 GBAA O=C1CN(C(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(CCOc5ccccc5)C(=O)[C@@H]24)O3)CCN1 77485694 VFSLGWOCWPYILT-JWVYWZTKSA-N 397.431 -0.194 0 50 GBAA CS(=O)(=O)N1CCC2(CC1)OCCc1sc(C(=O)NCC(N)=O)cc12 1857682975 NMVOTIKCVIFGGW-UHFFFAOYSA-N 387.483 -0.213 0 50 GBAA O=C(c1ccco1)N1CCN(C(=O)c2cnccn2)[C@H]2CS(=O)(=O)C[C@H]21 82099551 XEANQMJQUBKVCK-QWHCGFSZSA-N 376.394 -0.167 0 50 GBAA Cc1nc[nH]c1CN1CCN(C(=O)Cn2cccn2)[C@H]2CS(=O)(=O)C[C@H]21 97569004 BXAQNJWNXCEKNP-CABCVRRESA-N 378.458 -0.575 0 50 GBAA O=C1CC(C(=O)NC[C@H](O)CNC(=O)c2cc(F)cc(Cl)c2)CC(=O)N1 2325850530 ASXQIZWHHMZPQI-GFCCVEGCSA-N 385.779 -0.261 0 50 GBAA CC(=O)NCCNC(=O)CCC(=O)N1CCCC[C@@H]1C(=O)N1CCOCC1 363556081 IQDSSQWSRSYETN-OAHLLOKOSA-N 382.461 -0.741 0 50 GBAA CS(=O)(=O)N1CCO[C@@]2(C[C@@H]3CC[C@H](C2)N3C(=O)CCn2cnnn2)C1 1857672998 CMDYTUNUAZGJAR-NHAGDIPZSA-N 384.462 -0.753 0 50 GBAA COC(=O)[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 5224456 DPOQCELSZBSZGX-BAYHKCFCSA-N 376.314 -0.758 0 50 GBAA in-vitro CN(C)S(=O)(=O)c1ccc(CNC(=O)[C@H]2CCCN(CC(N)=O)C2)cc1 91364639 XGCFCLDCQODSGP-AWEZNQCLSA-N 382.486 -0.250 0 50 GBAA O=C([C@H]1CNC[C@H](C(=O)N2CCN(c3ncccn3)CC2)C1)N1CCOCC1 91451945 ITWMCPOTGKGQAC-HZPDHXFCSA-N 388.472 -0.790 0 50 GBAA C[C@@H](O)CN1CCN(CC(=O)NCc2ccc(OCC(N)=O)cc2)C[C@H]1C 241587800 OXGXAUCJNUQUBO-HUUCEWRRSA-N 378.473 -0.446 0 50 GBAA CN(C)C(=O)CN1CCC(NC(=O)[C@@H]2CC(=O)N(C)[C@H]2c2ccnn2C)CC1 367780105 PKPUZTLUTZEMCT-RDTXWAMCSA-N 390.488 -0.392 0 50 GBAA COCC(=O)N1C[C@@H]2CN(C(=O)CCn3c(C)cccc3=O)C[C@]2(C(=O)O)C1 426387001 YJKRGXLAXSXILT-LIRRHRJNSA-N 391.424 -0.435 0 50 GBAA O=C1CC[C@@H](NC(=O)CN2C(=O)c3ccc(Br)cc3C2=O)C(=O)N1 492611670 GTZFHMMYRZBLDF-SNVBAGLBSA-N 394.181 -0.034 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1ccccc1-n1cncn1 1704301025 GTHMCUYQOCMJOG-JSGCOSHPSA-N 379.442 -0.097 0 50 GBAA CN1CCCN(C[C@@H]2OCCN(C(=O)c3cnn[nH]3)[C@H]2c2cnn(C)c2)CC1 1857703328 ZNXDZWSHIXDBFY-IRXDYDNUSA-N 388.476 -0.242 0 50 GBAA COc1ccc([C@@H]2[C@@H](C(=O)NCCn3cnnn3)OCC(=O)N2C2CC2)cc1 2100534686 UBJSSLDWKQSZAV-SJORKVTESA-N 386.412 -0.071 0 50 GBAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3ccc(C)n3)[C@@H]2SC1 17080550 STUBRIDAXDFXEX-WFASDCNBSA-N 394.409 -0.507 0 50 GBAA O=c1cc(C(F)(F)F)c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1 25758475 WXZJYRMHQCZVKG-BGNCJLHMSA-N 392.282 -0.010 0 50 GBAA Cc1c[nH]c(CN(C)c2nccc(N3CCN[C@H]4CS(=O)(=O)C[C@H]43)n2)n1 77458835 UNSCDTLWZFEWJG-QWHCGFSZSA-N 377.474 -0.280 0 50 GBAA CNS(=O)(=O)c1ccc(CN2C[C@@H]3CN(CCO)C[C@]3(C(=O)O)C2)cc1 1615721898 MAGYNTTZNFSAHO-YOEHRIQHSA-N 383.470 -0.595 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)c1ccc(-n2cnnn2)cc1 1704315146 OLTZKYMFGOPSKB-GXTWGEPZSA-N 380.430 -0.702 0 50 GBAA COC1(C(=O)N2CCC[C@@H]2CO)CCN(CC(=O)N=c2ccn(C)[nH]2)CC1 1857713693 DDVJRUZFLGOWQV-CQSZACIVSA-N 379.461 -0.755 0 50 GBAA CC(C)n1cc(CN2CCN(S(C)(=O)=O)[C@@H]3CS(=O)(=O)C[C@@H]32)cn1 72427192 RUZHPASSENVZFF-UONOGXRCSA-N 376.504 -0.293 0 50 GBAA CNC(=O)[C@@H]1C[C@@H](N)CN1Cc1ccc(OCC(=O)N2CCOCC2)cc1 77420702 MISGNMSIGVOCQK-WBVHZDCISA-N 376.457 -0.428 0 50 GBAA O=C(CCCn1nnnc1CN1CCOCC1)NCc1nnc2ccccn12 95502678 IOLUGYAGPGUADL-UHFFFAOYSA-N 385.432 -0.355 0 50 GBAA COCC(=O)N1CCN(Cc2nc(CSC)no2)[C@@H]2CS(=O)(=O)C[C@@H]21 247861051 WCFUWXZNMFWNLA-MNOVXSKESA-N 390.487 -0.611 0 50 GBAA CCn1nc(C)c(C(=O)NC[C@@H]2CCCN(C(=O)Cn3[nH]nnc3=N)C2)c1C 952969585 JDXWQZGYJITFLB-ZDUSSCGKSA-N 389.464 -0.412 0 50 GBAA CN(C)C(=O)CN1CC2(CCN(C[C@H]3CC(=O)N(C)C3)CC2)OCCC1=O 1857734137 LGOJHSFUSLXHKJ-HNNXBMFYSA-N 380.489 -0.364 0 50 GBAA CN1C[C@@H](C(=O)N[C@H]2CC3(CN(C(=O)C4=CCOCC4)C3)n3ccnc32)CC1=O 2332237803 MGQACSFMSUHSHU-GJZGRUSLSA-N 399.451 -0.193 0 50 GBAA CC(=O)N[C@H](CO)C(=O)N1CCc2c(nc(-c3cccnc3)nc2N(C)C)C1 71748359 FHYWRZOWYMMUBJ-MRXNPFEDSA-N 384.440 -0.014 0 50 GBAA CCc1nn(C)c(Cl)c1CN1CC[C@@H](NS(=O)(=O)N(C)C)[C@H](O)C1 299797590 PJEKAYOZSKRVOL-CHWSQXEVSA-N 379.914 -0.033 0 50 GBAA CN(C)S(=O)(=O)N1C[C@@H]2CN(Cc3nccn3C)C[C@]2(CCC(=O)O)C1 1772813387 ZEYPSPSFNHWKDY-XJKSGUPXSA-N 385.490 -0.175 0 50 GBAA CNS(=O)(=O)CCNC(=O)[C@H]1CC[C@@H](O)[C@H](NC(=O)c2ccccc2)C1 1875250722 AWBWFTLTUKZQAH-RRFJBIMHSA-N 383.470 -0.389 0 50 GBAA CCOC(=O)NC(=S)NN1CCN(NC(=S)NC(=O)OCC)CC1 25576494 XIXBXAFKQCPZPV-UHFFFAOYSA-N 378.480 -0.325 0 50 GBAA C/C(Cl)=C/Cn1c(N2CCN(CCO)CC2)nc2c1c(=O)n(C)c(=O)n2C 33340113 BMBGLPDZQVNYFX-QCDXTXTGSA-N 396.879 -0.309 0 50 GBAA O=C(C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CC[C@H](N2CCCC2)C1 363193121 SCYBMPNOBSVVKT-UONOGXRCSA-N 382.486 -0.151 0 50 GBAA CN(C)S(=O)(=O)c1cc(C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)co1 407998416 QFVDJYCEBKEIML-CYBMUJFWSA-N 385.442 -0.007 0 50 GBAA CN1C(=O)[C@@H](CC(=O)N2CCc3nc(C4CCOCC4)nn3CC2)N(C)C1=O 2356134304 IUSWMQHOYQVQJR-CYBMUJFWSA-N 390.444 -0.161 0 50 GBAA Cc1cc(C(=O)N2CCN(C(=O)N(C)C)[C@H]3CS(=O)(=O)C[C@H]32)nc(C)n1 222226198 CMMFPWDRCFATTC-KGLIPLIRSA-N 381.458 -0.302 0 50 GBAA CS(=O)(=O)N1CCN(C(=S)Nc2ccc(S(N)(=O)=O)cc2)CC1 2858074 WVDVYMRZUDYBFH-UHFFFAOYSA-N 378.501 -0.392 0 50 GBAA COC(=O)CNC(=O)[C@H](Cn1cc(C)c(=O)[nH]c1=O)NC(=O)OC(C)(C)C 22130583 FOAJKHRGSZJYDZ-JTQLQIEISA-N 384.389 -0.972 0 50 GBAA Cc1noc(CN(C)c2nccc(N3CCN[C@H]4CS(=O)(=O)C[C@H]43)n2)n1 77378114 DCWNLPWVVDJGKI-NWDGAFQWSA-N 379.446 -0.620 0 50 GBAA COC(=O)[C@@]1(C)N[C@@H](c2cccnc2N2CCOCC2)[C@H]2C(=O)N(C)C(=O)[C@H]21 210097873 NEHSQHKKDCXNRB-MNUAXYBXSA-N 388.424 -0.275 0 50 GBAA COc1coc(CN2CCN(c3ncccn3)[C@H]3CS(=O)(=O)C[C@H]32)cc1=O 1565528173 XKCPWKWCLQCRPF-KGLIPLIRSA-N 392.437 -0.074 0 50 GBAA C[C@@H](CCNC(=O)c1cn(C)c(=O)n1C)NC(=O)[C@@H]1CC(=O)N(C(C)(C)C)C1 1775990317 FQHDUUWHBHBXIJ-QWHCGFSZSA-N 393.488 -0.005 0 50 GBAA O=C1CN(CC(=O)N2CC[C@](Cc3ccccc3)(C(=O)O)[C@H](O)C2)C(=O)N1 1704301086 IZTKOIYAFFWVGP-FZKQIMNGSA-N 375.381 -0.555 0 50 GBAA CCc1nccn1CCC(=O)N1C[C@H]2CN(C(=O)CNC(C)=O)C[C@@]2(CO)C1 1772710310 UFQRWQMREKUTQR-HNAYVOBHSA-N 391.472 -0.749 0 50 GBAA COCCn1nnc([C@H]2CN(C(=O)CCc3c(C)nc(O)nc3C)CCO2)n1 1857722694 NXSBJSIXFFDWDD-CQSZACIVSA-N 391.432 -0.035 0 50 GBAA CCCS(=O)(=O)NCc1cnc2c(c1)CN(C(=O)Cn1cnnn1)CC2 1875243956 FXWWGOGKCPNOIM-UHFFFAOYSA-N 379.446 -0.518 0 50 GBAA COC(=O)[C@H]1CN(C(=O)C(=O)Nc2ccc(C)c(N3CCNC3=O)c2)CCO1 426918826 OCWLQTFZBUDWCW-CQSZACIVSA-N 390.396 -0.136 0 50 GBAA COCc1nnc(N2C[C@H](C(=O)NCCOc3nonc3C)CC2=O)s1 1857718809 UIQNCEGACIVAPH-SECBINFHSA-N 382.402 -0.076 0 50 GBAA CCCc1nnc(N2C[C@@H](C(=O)NCCS(=O)(=O)N(C)C)CC2=O)s1 1857735398 CCQCJKJCUNNYTE-JTQLQIEISA-N 389.503 -0.149 0 50 GBAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3cnn(C)c3)[C@H]2SC1 13640334 GPRUKQBORSAWMP-IINYFYTJSA-N 380.382 -0.665 0 50 GBAA CCn1cnc2c(N3CCOC[C@@H]3CNC(=O)[C@H](C)NC(C)=O)ncnc21 1775998518 YDWFLBCBWJMHJN-AAEUAGOBSA-N 375.433 -0.308 0 50 GBAA NC(=O)c1ccc(N[C@@H]2C[C@@H](C(=O)N3CCNC(=O)CC3)CC[C@H]2O)nc1 1857681307 IIOHBCSGXZKQPR-IACUBPJLSA-N 375.429 -0.530 0 50 GBAA COCC(=O)N[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3ccc4nc[nH]c4c3)C[C@@H]12 1857704871 IVIMBOUICZNHBS-GLQYFDAESA-N 392.437 -0.437 0 50 GBAA CO[C@@H]1CC[C@H](C(=O)NCCc2cnn(C)c2)C[C@H]1NC(=O)Cn1cnnn1 2100540283 HJWSPDNRSCEUKO-RRFJBIMHSA-N 390.448 -0.935 0 50 GBAA CCc1nc[nH]c1C(=O)N[C@H]1CCN(C(=O)Cc2cn(CC)nn2)C[C@@H]1O 2325829470 KRMFKORHWNLPEZ-KBPBESRZSA-N 375.433 -0.482 0 50 GBAA C[C@H](O)[C@H]1NC(=O)[C@H]2CN(Cc3cnn(-c4ccccc4F)c3)CCN2C1=O 14541361 RFBICKZDVYRKTB-JCURWCKSSA-N 387.415 -0.097 0 50 GBAA COCC1CCN(c2nccc(N3CCN[C@@H]4CS(=O)(=O)C[C@@H]43)n2)CC1 222026996 OZXAPMHVIISBMJ-CABCVRRESA-N 381.502 -0.085 0 50 GBAA CCCCS(=O)(=O)NCCS(=O)(=O)CCNS(=O)(=O)CCCC 225829339 IUALVEUARTYTKH-UHFFFAOYSA-N 392.565 -0.160 0 50 GBAA CCOC(=O)[C@H](NCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)C1CC1 253428924 LSEPBNANQBBZFU-MRXNPFEDSA-N 383.470 -0.076 0 50 GBAA CS(=O)(=O)N(CC(=O)O)C[C@H]1CN(C(=O)COc2ccccc2)CCO1 263015781 ZHLOUKWJRBJUGL-CQSZACIVSA-N 386.426 -0.361 0 50 GBAA CCCS(=O)(=O)N1CCC(CNC(=O)[C@@H]2CCCN(CC(N)=O)C2)CC1 1506422267 POTNBSBETBOENK-OAHLLOKOSA-N 388.534 -0.248 0 50 GBAA O=C(NCc1cc[nH]n1)c1cn2c(n1)CCN(C(=O)CN1CCOC1=O)CC2 1875251281 VLOXTNQHYRMYPD-UHFFFAOYSA-N 387.400 -0.627 0 50 GBAA CCNC(=O)c1cn(-c2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)nn1 2325894679 HLQTYNMYOBKUTO-CQSZACIVSA-N 382.380 -0.222 0 50 GBAA CCc1ncc(C(=O)N2CCN(C(=O)COC)[C@@H]3CS(=O)(=O)C[C@@H]32)cn1 77303363 AMQMXPHKZADWFR-OLZOCXBDSA-N 382.442 -0.865 0 50 GBAA Cc1nn(-c2ccccc2)c(=O)n1CC(=O)NCc1nc(N)nc(N(C)C)n1 77554976 QWJRVKSCDOHRKL-UHFFFAOYSA-N 383.416 -0.508 0 50 GBAA CNc1cc(C(=O)N2CCN(C(=O)N(C)C)[C@H]3CS(=O)(=O)C[C@H]32)ccn1 222386153 ZHQBRRHLNUQIGK-OLZOCXBDSA-N 381.458 -0.272 0 50 GBAA CCn1cnc2c(N3CCOC[C@H]3CNC(=O)[C@@H](C)NC(C)=O)ncnc21 1775998525 YDWFLBCBWJMHJN-DGCLKSJQSA-N 375.433 -0.308 0 50 GBAA CN(C)CC(=O)N[C@@H]1CC[C@H](NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)C1 1857697139 WVEQFNLLTNHYNX-NEPJUHHUSA-N 396.469 -0.105 0 50 GBAA O=C(CN1C(=O)CCC1=O)Oc1cccc(OC(=O)CN2C(=O)CCC2=O)c1 712593 LLGQJXPPIGNNNE-UHFFFAOYSA-N 388.332 -0.205 0 50 GBAA CCNC(=O)[C@@H]1C[C@H](n2cc(CN(C)C(=O)N3CCN(C)CC3)nn2)CN1 67894531 KAKKHXZYVSFBMJ-GJZGRUSLSA-N 378.481 -0.884 0 50 GBAA CNC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc3[nH]nnc3c2)CN1C(=O)CSC 96148141 GKSJKRDRNCIADW-MFKMUULPSA-N 376.442 -0.234 0 50 GBAA CC(=O)N[C@@H]1[C@H](OCCOc2ccc(Cl)cc2C)O[C@H](CO)[C@@H](O)[C@@H]1O 241738595 QYUYQCDGWQAVBZ-ZHCJQAHYSA-N 389.832 -0.012 0 50 GBAA biogenic CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)c1cn(-c2ccccc2)nn1 1704339540 LKAWJXMWCGXPJV-SWLSCSKDSA-N 379.442 -0.097 0 50 GBAA CN(C)S(=O)(=O)N1CCCN(C(=O)[C@H](Cc2ccsc2)NC=O)CC1 1875321536 MDSKPYNMJJEYNE-AWEZNQCLSA-N 388.515 -0.254 0 50 GBAA O=C(N[C@H]1C[C@H]2C(=O)N[C@H](CO)C(=O)N2C1)c1cccc(Br)c1 14741984 HPYIESSFTJBUMW-TUAOUCFPSA-N 382.214 -0.361 0 50 GBAA Cn1ccnc1CN1CCN(C(=O)c2ccccn2)[C@@H]2CS(=O)(=O)C[C@@H]21 72431026 ABRGNEQCFKWNMV-LSDHHAIUSA-N 375.454 -0.061 0 50 GBAA COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)[C@@H]1C[C@H](N)CN1C)CC2 95524820 YXWWRLFUCAHCRG-ZFWWWQNUSA-N 390.488 -0.710 0 50 GBAA COCC(=O)N1CCN(CC(=O)Nc2ccc(C)cc2)[C@H]2CS(=O)(=O)C[C@H]21 97495078 REWXQFWPGBEXNJ-JKSUJKDBSA-N 395.481 -0.110 0 50 GBAA CS(=O)(=O)N1CCN(C(=O)c2ccccc2F)[C@@H]2CS(=O)(=O)C[C@@H]21 213344303 NRMLFMMNHCKGRB-OLZOCXBDSA-N 376.431 -0.291 0 50 GBAA NCCNC(=O)[C@@H]1CCCN(C(=O)CNC(=O)c2cnc3ccccc3c2O)C1 262550994 RSJIQDMWCHYMRA-CYBMUJFWSA-N 399.451 -0.016 0 50 GBAA CN(CC(N)=O)C(=O)C[C@@H]1COc2ccc(C(=O)N3CCOCC3)cc2N1C 67842050 FYBKWZVHPLQPKI-CQSZACIVSA-N 390.440 -0.310 0 50 GBAA Cc1cc(C(=O)N2CCN(Cc3[nH]cnc3C)[C@@H]3CS(=O)(=O)C[C@@H]32)[nH]n1 77301917 KAEITVSBNKKEHG-CABCVRRESA-N 378.458 -0.127 0 50 GBAA CCNC(=O)[C@@H]1C[C@H](NC(=O)COCC)CN1Cc1cnc(N(C)C)nc1 91830981 NHPVKIUGPVVFFX-GJZGRUSLSA-N 378.477 -0.226 0 50 GBAA Cc1nnnn1-c1cccc(NC(=O)[C@H]2[C@@H]3CC[C@@]4(CN(CCN)C(=O)[C@@H]24)O3)c1 952862357 OWYHNYXEKFSFPE-GGXPGOJBSA-N 397.439 -0.126 0 50 GBAA COCCNCCNC(=O)N1CCc2nnc(N3CCN(C)CC3)cc2C1 952894952 VKPKCZIMTJTJCW-UHFFFAOYSA-N 377.493 -0.468 0 50 GBAA CC(C)C1=NO[C@@H](C(=O)N2CCCN(C(=O)CCCS(N)(=O)=O)CC2)C1 1529151259 JETMZUMOZRFWQW-CQSZACIVSA-N 388.490 -0.083 0 50 GBAA CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N)C(=O)O 4533807 KQRHTCDQWJLLME-RFGFWPKPSA-N 386.493 -0.015 0 50 GBAA CN1C[C@H](NC(=O)Cn2nnnc2[C@H](c2ccccc2)N2CCOCC2)CC1=O 19842336 ATJJBFJCHAVDOW-QAPCUYQASA-N 399.455 -0.558 0 50 GBAA CN(C[C@@H](O)CO)c1ccc(C(=O)N2CCC(N3CCOCC3)CC2)cn1 67894033 QSCJLOGPIHZSTC-QGZVFWFLSA-N 378.473 -0.192 0 50 GBAA CCc1c(C)nn(CC(=O)N2CCN(C(C)=O)[C@@H]3CS(=O)(=O)C[C@@H]32)c1C 72410213 WKRRAVDBVGTEQT-CVEARBPZSA-N 382.486 -0.081 0 50 GBAA COCc1noc(C[C@H]2CN(C(=O)CCc3cc4n(n3)CCNC4)CCO2)n1 72417805 QQRMAZNPBLXQLC-HNNXBMFYSA-N 390.444 -0.082 0 50 GBAA CN1CCO[C@@H](CNC(=O)c2cncc(C(=O)NC[C@H]3CN(C)CCO3)c2)C1 263642844 BJPIFDJUXMRXRI-IRXDYDNUSA-N 391.472 -0.798 0 50 GBAA COCCn1cc(CNC(=O)C(=O)NCc2ccnc(-n3cncn3)c2)cn1 1776002734 ANEQSGWURXNWLG-UHFFFAOYSA-N 384.400 -0.562 0 50 GBAA COCCN=c1[nH]c2cc(C(=O)N[C@H]3CCO[C@H](CO)[C@H]3O)ccc2n1C 1857673552 UNUYUTRRHLEQOB-MAZHCROVSA-N 378.429 -0.706 0 50 GBAA CCCO[C@@H]1CC[C@H](C(=O)NCCc2n[nH]c(=N)s2)C[C@H]1NC(=O)CO 2100537039 GPKVQDLCMXPHIG-QJPTWQEYSA-N 385.490 -0.318 0 50 GBAA CS(=O)(=O)N1CCN(C(=O)c2ccc(F)cc2)[C@@H]2CS(=O)(=O)C[C@@H]21 222407192 ZGNVQQBSOPJOGU-OLZOCXBDSA-N 376.431 -0.291 0 50 GBAA COC(=O)C[C@H](NS(=O)(=O)c1cc2c(cc1OC)NC(=O)CO2)C(=O)O 281885846 DCXWWRRETOOIPA-QMMMGPOBSA-N 388.354 -0.679 0 50 GBAA CN(Cc1nccn1C)c1nccc(N2CCN[C@@H]3CS(=O)(=O)C[C@@H]32)n1 1073304802 XJOVNMZNPQSUON-OLZOCXBDSA-N 377.474 -0.578 0 50 GBAA COc1ccnc(C(=O)N[C@@H]2CCC[C@@H](NC(=O)CNS(C)(=O)=O)C2)c1 1857690024 SCYVGZQHNIBHDI-VXGBXAGGSA-N 384.458 -0.203 0 50 GBAA CN1CCN(C(=O)CN2CCOc3ccccc3C2)[C@H]2CS(=O)(=O)C[C@H]21 72426730 HTHOEZWUMPXELN-CVEARBPZSA-N 379.482 -0.179 0 50 GBAA Cn1cc(N2CCN(CC(=O)N3CCC[C@H]4NCCC[C@H]43)S2(=O)=O)cn1 2325787585 JETYZLVWULEENK-HUUCEWRRSA-N 382.490 -0.470 0 50 GBAA CNC(=O)CCc1ccccc1N(CC(=O)N1CCOCC1)S(C)(=O)=O 2356142567 XUJCLRXDTRACJE-UHFFFAOYSA-N 383.470 -0.010 0 50 GBAA CN(CCCc1nccn1C)C(=O)[C@@H]1CNC[C@@H](C(=O)N2CCOCC2)C1 248148780 WQHYCLQYWHVRTH-HOTGVXAUSA-N 377.489 -0.104 0 50 GBAA NC(=O)[C@@H]1CCS(=O)(=O)C12CN(C(=O)c1cnnn1-c1cccc(F)c1)C2 1875395924 PNJOVECMIOLBME-LBPRGKRZSA-N 393.400 -0.479 0 50 GBAA COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)C[C@H]1COCCN1)CC2 95520634 UJEKCQLBLHGBSO-AWEZNQCLSA-N 391.472 -0.363 0 50 GBAA C[C@H](O)C(=O)N1CCN(CC(=O)N2CCN(c3ccc(F)cc3)CC2)CC1 152834510 AYJKNGIYVIZWOB-HNNXBMFYSA-N 378.448 -0.001 0 50 GBAA O=C1C[C@H](C(=O)N2CC[C@@H]([C@H]3CCN(C(=O)c4nnc5ccccn45)C3)C2)N1 1875389635 WARQHXKAMKAGAG-HZSPNIEDSA-N 382.424 -0.072 0 50 GBAA COc1coc(C(=O)NCC[C@H]2CN(c3cnn(C)c(=O)c3)CCO2)cc1=O 72154347 OEEFKBVXOYOTSN-ZDUSSCGKSA-N 390.396 -0.233 0 50 GBAA COCCN1C(=O)[C@@]2(CCN(C(=O)CNS(C)(=O)=O)C2)c2ccccc21 2100556145 FBAROCXGOPSJHV-QGZVFWFLSA-N 381.454 -0.301 0 50 GBAA COC(=O)c1sccc1NC(=O)CCN1CCN[C@H]2CS(=O)(=O)C[C@H]21 65393770 CNQMENDIRAMRBH-NWDGAFQWSA-N 387.483 -0.066 0 50 GBAA Cn1cnnc1SCC(=O)N1C[C@H](CO)[C@H](CN2CCC(CO)CC2)C1 95354327 GJSZDPZNIKSNFP-HUUCEWRRSA-N 383.518 -0.322 0 50 GBAA COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)CCn1cnnn1)CC2 95520664 PENHPHIUPRNHNU-UHFFFAOYSA-N 388.432 -0.665 0 50 GBAA CCOCCS(=O)(=O)NCC(=O)N1CC[C@H](Nc2ccc3nccn3n2)C1 372535139 ZGIHADOJHLAADJ-ZDUSSCGKSA-N 396.473 -0.302 0 50 GBAA Cc1nnc(CN2CCN(C(=O)c3ccccn3)[C@H]3CS(=O)(=O)C[C@H]32)o1 1565516761 MKLZRJZEFXJALJ-KGLIPLIRSA-N 377.426 -0.103 0 50 GBAA Cc1nc(O)nc(C)c1CCC(=O)N1C[C@H]2[C@@H](N(C)C)CS(=O)(=O)[C@H]2C1 1875240526 AGUSCBNBIAKZPX-KKUMJFAQSA-N 382.486 -0.083 0 50 GBAA CC(C)Cn1cnnc1[C@H]1CCCN1S(=O)(=O)c1cn(C)c(=O)n(C)c1=O 364466917 NLVWTEIJXBBMOH-GFCCVEGCSA-N 396.473 -0.143 0 50 GBAA CCn1nnnc1-c1cccc(NC(=O)C(=O)Nc2ccn(CC(=O)OC)n2)c1 408518808 BVQBSKQFUNDHLB-UHFFFAOYSA-N 398.383 0.307 0 50 GBAA O=C(CCO)N[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)c1ccc(-n2ccnc2)cc1 1772808020 FFUUCAITDGHWPZ-CABCVRRESA-N 392.437 -0.734 0 50 GBAA Cc1cc(CC(=O)N[C@@H]2CN(C(=O)c3cn4cccnc4n3)CC[C@H]2O)on1 1857674503 LENKSNOGZIIFQO-UKRRQHHQSA-N 384.396 -0.040 0 50 GBAA C[C@@H]1C[C@H](C(=O)N[C@@H]2CCN(C(=O)CSCC(N)=O)C[C@H](O)C2)CN1C 2325878492 RKZPOAIUYVZUCN-XJFOESAGSA-N 386.518 -0.987 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1cccc(N2CCNC2=O)c1 2356140366 GENOREGNPBFJPX-ZFWWWQNUSA-N 396.469 -0.148 0 50 GBAA CS(=O)(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21 66074200 JEGHXKRHKHPBJD-UHFFFAOYSA-N 377.430 -0.326 0 50 GBAA investigational COCC(=O)N1CCN(S(=O)(=O)c2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21 95505110 DSCHJOUPEXKEQU-KGLIPLIRSA-N 388.467 -0.669 0 50 GBAA O=C(C[C@H]1NC(=O)N(Cc2cccc(F)c2)C1=O)N[C@H]1CCS(=O)(=O)C1 223225229 OMYPVFIQHZGRNZ-QWHCGFSZSA-N 383.401 -0.061 0 50 GBAA COc1ccc(C(=O)N[C@@H]2CN(C(=O)c3nc4ncccn4n3)CC[C@@H]2O)cn1 1857673015 CWIPJRUKAKHGAX-OLZOCXBDSA-N 397.395 -0.467 0 50 GBAA O=C(CN1CCOC1=O)N[C@H]1C[C@H](C(=O)NCCCn2cccn2)C[C@@H]1O 2100545149 QRDVNFOYHXPMMP-IHRRRGAJSA-N 379.417 -0.903 0 50 GBAA Cn1c(Cn2cccn2)nnc1C1CCN(C(=O)CNS(C)(=O)=O)CC1 96151153 WYAGFHNVWIFILQ-UHFFFAOYSA-N 381.462 -0.685 0 50 GBAA CNC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1cccc(-c2ccc(=O)n(C)n2)c1 534589024 NYJWTOSCIBLLAP-OAHLLOKOSA-N 383.408 -0.476 0 50 GBAA Cc1noc(CN(C)c2nccc(N3CCN[C@@H]4CS(=O)(=O)C[C@@H]43)n2)n1 1073296051 DCWNLPWVVDJGKI-NEPJUHHUSA-N 379.446 -0.620 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)CC2=CSC3=NCCCN23)C[C@@H]1O 1704277881 BMFYZIFGFUHHRN-AAEUAGOBSA-N 388.515 -0.263 0 50 GBAA O=C1NCCn2nc(C(=O)N3CC[C@H]4[C@@H]3CC(=O)N4CCc3cnc[nH]3)cc21 1857693826 OFWKMBGXGILBGO-KBPBESRZSA-N 383.412 -0.592 0 50 GBAA Cc1nsc(N2C[C@H]3[C@H](C2)[C@H](O)[C@@H](O)[C@H](C)[C@@H]3C(=O)NCc2ncc[nH]2)n1 2356146038 OTFZCNVUBSZKNN-KTZKSUENSA-N 392.485 -0.074 0 50 GBAA CN1c2cc(C(=O)N3CCOCC3)ccc2OC[C@H]1CC(=O)NCCC(N)=O 67473231 AOFZYAIYCCDGSE-CQSZACIVSA-N 390.440 -0.262 0 50 GBAA CN1c2cc(C(=O)N3CCOCC3)ccc2OC[C@@H]1CC(=O)NC(CO)CO 67909364 LWXILSCQLYODLB-HNNXBMFYSA-N 393.440 -0.784 0 50 GBAA CC(=O)N1CCOc2ccc(S(=O)(=O)N3C[C@H]4CNC[C@@]4(CO)C3)cc21 1772700500 FTGXIPRBWMOYGE-DYVFJYSZSA-N 381.454 -0.366 0 50 GBAA O=C1C[C@H](C(=O)N2CCCN(C(=O)Cn3cnnn3)CC2)C2(CCCC2)O1 1772710892 XEXZMKSHTOGUQE-CYBMUJFWSA-N 376.417 -0.390 0 50 GBAA COCc1nnc(N2C[C@@H](C(=O)N3C[C@@H](CO)C[C@@H](CO)C3)CC2=O)s1 1857725467 XWQBVMQPOYFZON-TUAOUCFPSA-N 384.458 -0.513 0 50 GBAA O=C(/C=C/c1ccccc1)N[C@H]1C[C@H](C(=O)N2CC3(CNC(=O)N3)C2)C[C@@H]1O 1875249101 HAPJYWZIDCLNPH-SMAZGNSSSA-N 384.436 -0.151 0 50 GBAA COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)c1c[nH]c(=O)cn1)CC2 95522108 VULKSFIAWARETH-UHFFFAOYSA-N 386.412 -0.344 0 50 GBAA C[C@@H](NC(=O)Cn1nnnc1CN1CCc2ccccc2C1)c1n[nH]c(=O)[nH]1 95525026 JZVMYENONSQOBG-LLVKDONJSA-N 383.416 -0.480 0 50 GBAA C[C@H](CN1CCc2ccccc2C1)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O 670435285 QNTUEKXLUDRKJE-CYBMUJFWSA-N 392.481 -0.191 0 50 GBAA O=C(N[C@@H]1C[C@@H](C(=O)NCCCO)CC[C@H]1O)c1cc(N2CCOCC2)no1 1857707811 ZZPXHJOAORIIOK-BFHYXJOUSA-N 396.444 -0.731 0 50 GBAA CC(=O)NCC(=O)N1CCC(N2CCC[C@H](C(=O)N3CCN(C)CC3)C2)CC1 71763205 MWSGALDYKHEJII-KRWDZBQOSA-N 393.532 -0.401 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(Cc2cnc(N3CCOCC3)s2)C[C@H]1O 1529103463 CDNCMYURVORNBH-GXTWGEPZSA-N 390.531 -0.336 0 50 GBAA O=C(Nc1ccc2c(c1)C(=O)N(C1CC1)C2=O)N[C@H]1CS(=O)(=O)C[C@@H]1O 1565526637 WLSUTAZJDWUUEQ-STQMWFEESA-N 379.394 -0.276 0 50 GBAA COC(=O)c1c(O)cc(=O)n2c1CCN(C(=O)[C@H]1CC[C@@H](OC)[C@H](N)C1)CC2 1857721583 WSQULDQGVPKNBH-YWPYICTPSA-N 393.440 -0.132 0 50 GBAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3cn(C)nc3C)[C@H]2SC1 17080545 KOIJQMYNQDDVJK-IAQYHMDHSA-N 394.409 -0.356 0 50 GBAA CN(C)C(=O)CN1CCC(NC(=O)[C@@H]2CC(=O)N(C)[C@@H]2c2ccnn2C)CC1 367780103 PKPUZTLUTZEMCT-KDOFPFPSSA-N 390.488 -0.392 0 50 GBAA CN(C)S(=O)(=O)N1C[C@@H]2CN(Cc3nccn3C)C[C@@]2(CCC(=O)O)C1 1772813384 ZEYPSPSFNHWKDY-BBRMVZONSA-N 385.490 -0.175 0 50 GBAA COC(=O)[C@@](CCCN1C(=O)c2ccccc2C1=O)(NC(C)=O)c1nn[nH]n1 5225299 LAXFLQUNRXTZBP-KRWDZBQOSA-N 386.368 -0.220 0 50 GBAA biogenic COc1nc2ccccc2nc1CCC(=O)N1CCN(S(N)(=O)=O)CC1 221326656 VQPAGBSKMQKVJE-UHFFFAOYSA-N 379.442 -0.081 0 50 GBAA Cc1noc([C@]2(O)CCN(S(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)C2)n1 275254624 HDRHQILWTISVFZ-INIZCTEOSA-N 393.425 -0.149 0 50 GBAA C[C@H]1CN(C(=O)c2ccc(F)c(C(=O)N3CC(=O)N[C@H](C)C3)c2)CC(=O)N1 909012737 APTDFCYVILYWJC-WDEREUQCSA-N 376.388 -0.253 0 50 GBAA O=C(Cc1ccc(CO)cc1)N[C@H]1C[C@H](C(=O)NCCOCCO)C[C@@H]1O 2100483536 CDXFSWJXIAKWOE-ULQDDVLXSA-N 380.441 -0.898 0 50 GBAA CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@H](N(C)C)[C@H](OC(C)=O)[C@H]1OC(C)=O 71782972 XNVREYOKHFADTF-XFIYOXNOSA-N 375.374 -0.369 0 50 GBAA O=C(CCn1cccn1)N1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21 77288212 TWEOICKJHVZTBC-UONOGXRCSA-N 376.442 -0.422 0 50 GBAA O=C(Nc1cccc(Cn2cncn2)c1)N1CCN[C@H]2CS(=O)(=O)C[C@H]21 96148176 JOKZYXDCYBDGDJ-LSDHHAIUSA-N 376.442 -0.071 0 50 GBAA Cc1noc(C)c1CN1CC[C@H](NC(=O)CN2CCCN(C)CC2)[C@@H](O)C1 1565526146 SDKIZITYMGSIGG-ROUUACIJSA-N 379.505 -0.020 0 50 GBAA NS(=O)(=O)c1ccc(C(=O)N2CC3(CCN(CC(=O)N4CCC4)C3)C2)o1 1875361921 IKTFGQTYHDFLAO-UHFFFAOYSA-N 382.442 -0.693 0 50 GBAA O=C(C1CCC1)N1CCN(C(=O)c2cnc[nH]c2=O)[C@H]2CS(=O)(=O)C[C@H]21 72476732 WXCZCIUZZSNVQZ-OLZOCXBDSA-N 380.426 -0.980 0 50 GBAA O=C(CN1CCN(Cc2ccc3cn[nH]c3c2)CC1)N[C@H]1CCS(=O)(=O)C1 128928397 BMHKLKDUZJKTMK-INIZCTEOSA-N 391.497 -0.016 0 50 GBAA O=C(c1cccc(S(=O)(=O)NC[C@H](O)CN2CCCC2)c1)N1CCNCC1 215087603 NNEDAKULIAWZGC-INIZCTEOSA-N 396.513 -0.533 0 50 GBAA COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1S(=O)(=O)c1cn(C)c(=O)n(C)c1=O 242197029 XHFINSHSTSEMTN-TUAOUCFPSA-N 385.442 -0.421 0 50 GBAA C[C@H](O)C(=O)N1CCN(CC2(CN3CCN(C(=O)[C@@H](C)O)CC3)CCC2)CC1 328596236 YIHCWBDLOUEPEY-CALCHBBNSA-N 396.532 -0.793 0 50 GBAA NC(=O)c1cccnc1N1CCN(CC(=O)NCc2ccc(C(=O)O)o2)CC1 1529112504 MDYZQTOWPPLRCV-UHFFFAOYSA-N 387.396 -0.090 0 50 GBAA CCc1cc(C(=O)N(C)CCCNC(=O)c2nnn3c2C(=O)NCC3)on1 2325828281 CQSWUIGCCSYKOG-UHFFFAOYSA-N 375.389 -0.536 0 50 GBAA COCCN1CCC[C@](O)(CN2CCN(c3cc(C)nc(N)n3)CC2)C1=O 67514114 NGVXSPFUTADRLZ-SFHVURJKSA-N 378.477 -0.511 0 50 GBAA NS(=O)(=O)N1CCN(C[C@@]2(O)CCCN(CCc3ccccc3)C2=O)CC1 67880979 HPCAVYKTYDCFIT-SFHVURJKSA-N 396.513 -0.596 0 50 GBAA CCNC(=O)[C@@H]1C[C@H](NC(=O)c2cnc(C)nc2C)CN1C(=O)COCC 96151924 LODXPGSAEQDENR-ZFWWWQNUSA-N 377.445 -0.035 0 50 GBAA Cc1cc(C)n(CCC(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)n1 216191548 KXOHYVRDOPBNHT-UHFFFAOYSA-N 385.490 -0.389 0 50 GBAA COCCN1C(=O)[C@H]2[C@H](C1=O)[C@@]1(N[C@H]2[C@H](C)O)C(=O)Nc2ccc(F)cc21 253381331 DIQKBRZOZFXDEA-GAPSBGDLSA-N 377.372 -0.427 0 50 GBAA CCn1cc([C@H]2OCC[C@@H]2NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cn1 275367065 WPCZQVPAXJIBQM-WCQYABFASA-N 383.430 -0.891 0 50 GBAA COC(=O)c1cc(S(=O)(=O)Nc2cnn(CC(=O)N3CCOCC3)c2)c[nH]1 438769579 XCXUTJMRJKZFTB-UHFFFAOYSA-N 397.413 -0.343 0 50 GBAA C[C@H](O)CN1CCN(c2ncnc3c2ncn3CC2(CO)COC2)[C@H](C)C1 828694393 PWCADQYOUITSKQ-KGLIPLIRSA-N 376.461 -0.274 0 50 GBAA CN(C)C(=O)C[C@H]1CN2C[C@@H](NC(=O)c3ccccc3-c3nn[nH]n3)C[C@H]2CO1 1857721696 BPTZJYMIDUPPOX-IHRRRGAJSA-N 399.455 -0.084 0 50 GBAA CN(CC(=O)O)C(=O)COc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O 2325897198 QUPWEHHHNQJDPH-LBPRGKRZSA-N 389.364 -0.631 0 50 GBAA CC[C@H]1[C@@H](C(=O)NCCO)C[C@H]2CN(C(=O)c3cc(=O)cc(C)o3)CC(=O)N21 1857731188 MNJKVKILACRPTQ-QEJZJMRPSA-N 391.424 -0.492 0 50 GBAA CC(=O)N[C@@H]1[C@H](OC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 13425156 OVPIZHVSWNOZMN-AALSBFMBSA-N 389.357 -0.794 0 50 GBAA COCC(=O)N1CCN(C(=O)Cc2ccccc2OC)[C@@H]2CS(=O)(=O)C[C@@H]21 216863363 KOBYUIKCGQPSQD-CABCVRRESA-N 396.465 -0.280 0 50 GBAA Cn1ncc2c(O)nc(CN3CCOC[C@@H]3CCNS(=O)(=O)C3CC3)nc21 1857710695 KLVPLRVLLVYJFZ-NSHDSACASA-N 396.473 -0.258 0 50 GBAA CCc1nnsc1C(=O)N1CCO[C@@H](CN(CC(=O)O)S(C)(=O)=O)C1 435710395 UQCXECZUFGAJHF-SECBINFHSA-N 392.459 -0.712 0 50 GBAA CS(=O)(=O)N1CCC[C@H](CNC(=O)N2CCN(c3cnccn3)CC2)C1 584900846 LRZJNHDXCHTOAR-CQSZACIVSA-N 382.490 -0.020 0 50 GBAA COCC(=O)N1CCN(CC(=O)Nc2ccc(C)cc2)[C@@H]2CS(=O)(=O)C[C@@H]21 1565510818 REWXQFWPGBEXNJ-CVEARBPZSA-N 395.481 -0.110 0 50 GBAA CN1C[C@H](C(=O)N[C@@H]2CC3(CN(C(=O)C4=CCOCC4)C3)n3ccnc32)CC1=O 2332237804 MGQACSFMSUHSHU-HUUCEWRRSA-N 399.451 -0.193 0 50 GBAA C[C@@H](O)C(=O)N1CCN(CC(=O)N2CCN(c3ccc(F)cc3)CC2)CC1 152834627 AYJKNGIYVIZWOB-OAHLLOKOSA-N 378.448 -0.001 0 50 GBAA COCCn1ccnc1CN1C[C@@H]2CN(C(=O)c3nonc3C)C[C@]2(CO)C1 1772816477 RSSWLYDOKIAYMI-KDOFPFPSSA-N 390.444 -0.213 0 50 GBAA Cc1cc(C(=O)N[C@H]2C[C@H](C(=O)NCCc3csc(=N)[nH]3)C[C@@H]2O)nn1C 2100556872 UBNAZZUCIGXDSL-JKOKRWQUSA-N 392.485 -0.174 0 50 GBAA C[C@@H](O)[C@@H]1NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)CCN2C1=O 14748095 CLDSQNWNOAYROS-WQAKAFBOSA-N 387.845 -0.579 0 50 GBAA CC(C)CC(=O)N1CCN(C(=O)c2cnc[nH]c2=O)[C@H]2CS(=O)(=O)C[C@H]21 72468374 VGKYRSXFEDYYNO-OLZOCXBDSA-N 382.442 -0.734 0 50 GBAA CNC(=O)c1noc(CN2C[C@H]3CN(C(=O)C4CCOCC4)C[C@]3(CO)C2)n1 1772707264 MLJMAFQATWOKCG-UGSOOPFHSA-N 393.444 -0.892 0 50 GBAA O=C(c1n[nH]c2c1COCC2)N1CCC[C@@](O)(CN2CCS(=O)(=O)CC2)C1 1857713935 XYVHHDHQPBASLY-QGZVFWFLSA-N 398.485 -0.820 0 50 GBAA Cc1cc(C(=O)N2CCO[C@@H]3CC[C@H](C(=O)N4CCNC(=O)C4)C[C@H]32)no1 1875248723 JQXIOSGWAVTOSF-NWANDNLSSA-N 376.413 -0.049 0 50 GBAA Cc1c(NC(=O)CN2CCN(c3ncccn3)CC2)c(C)n(C)c(=O)c1C(N)=O 2100482163 BRODZQYTVGXTNB-UHFFFAOYSA-N 399.455 -0.348 0 50 GBAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccn(C)n3)[C@@H]2SC1 17077701 CAUZEDJMVXRSAE-YGRLFVJLSA-N 380.382 -0.665 0 50 GBAA Cn1nccc1N1CCC[C@H](N(CC(=O)N2CCCC2)S(C)(=O)=O)C1=O 328608410 AHHXMQAROCUDHM-ZDUSSCGKSA-N 383.474 -0.201 0 50 GBAA Cc1cc(C)n(CCCNC(=O)[C@H]2[C@@H]3CC[C@@]4(CN(CCN)C(=O)[C@@H]24)O3)n1 670449787 NKLBYPGQSZPYIP-GGXPGOJBSA-N 375.473 -0.029 0 50 GBAA Cc1noc(C)c1CN1C[C@H]2CN(C(=O)CCn3cnnn3)C[C@@]2(CO)C1 1772711770 JXZWZNGPMLJWLC-WMLDXEAASA-N 375.433 -0.379 0 50 GBAA O=C(CCn1cnnn1)N1C[C@@H]2CN(C3Cc4ccccc4C3)C[C@@]2(CO)C1 1772811429 TYYLDPDEWRERKM-PXNSSMCTSA-N 382.468 -0.017 0 50 GBAA O=C(Cn1cnnn1)N1C[C@H]2[C@@H](NS(=O)(=O)N3CCCCC3)CCC[C@H]2C1 1857666806 GYICWFMHNAOIBN-ZNMIVQPWSA-N 397.505 -0.380 0 50 GBAA Cc1nc(CC(=O)N2CCN(C(=O)C3(C(N)=O)CCC3)C[C@@H](O)C2)cs1 1875345819 JSWCPACOMLUFOI-ZDUSSCGKSA-N 380.470 -0.319 0 50 GBAA Cn1cc(CC(=O)NCc2ccc3c(c2)CN(C(=O)[C@@H]2CCC(=O)N2)C3)nn1 1875360362 GKMHSGJOZGJUKW-INIZCTEOSA-N 382.424 -0.205 0 50 GBAA Cc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCCN=c2nc[nH]n2C)o1 2356156832 STMMUPXKEUKKGY-CQSZACIVSA-N 375.433 -0.943 0 50 GBAA CS(=O)(=O)N1CCC[C@H](CNC(=O)Cn2nnnc2CN2CCCC2)C1 95518211 ZWPLVBNJWJUIHM-CYBMUJFWSA-N 385.494 -0.943 0 50 GBAA NCCC(=O)N1CCC[C@H]1C(=O)N[C@H](CCN)C(=O)NCc1ccccc1 211559831 CTUFKZFWHRPQEC-CVEARBPZSA-N 375.473 -0.524 0 50 GBAA CS(=O)(=O)C[C@@H](O)c1cc2n(n1)CCN(Cc1nc3ncccn3n1)C2 220156763 AISQOKXWIBZXIF-CYBMUJFWSA-N 377.430 -0.585 0 50 GBAA COc1ccc(C(=O)N[C@H]2COC[C@@H]2N2CCN(C)CC2)cc1OCCN 426628693 COXJVJNACXCZQO-HOTGVXAUSA-N 378.473 -0.223 0 50 GBAA CO[C@H]1C[C@@H](C(=O)N2CCNC(=O)C2)CC[C@@H]1NC(=O)Cn1nc(C)cc1N 2100537940 YFKLCPNPLGJUOE-IHRRRGAJSA-N 392.460 -0.968 0 50 GBAA O=C(Cn1ncnn1)N1CCC(N2CCC[C@H](C(=O)N3CCCC3)C2)CC1 71479716 AOSRZKGXPMBZBS-HNNXBMFYSA-N 375.477 -0.002 0 50 GBAA Cn1nccc1CCC(=O)N1CCN(C(=O)C2CCC2)[C@@H]2CS(=O)(=O)C[C@@H]21 95523979 RWOLKSUFYGTQOQ-JKSUJKDBSA-N 394.497 -0.011 0 50 GBAA CN(C)S(=O)(=O)CCNS(=O)(=O)c1cccc(C(=O)NCCF)c1 215696185 CIXLAGMHBQEVBG-UHFFFAOYSA-N 381.451 -0.444 0 50 GBAA COC(=O)[C@H]1C[C@@]2(C(=O)OC)C[C@@](C(=O)OC)(C[C@H](C(=O)OC)C2=O)C1=O 100243248 JSXRWQPMFIVIQA-KRQUVALZSA-N 384.337 -0.781 0 50 GBAA CN1CCOC[C@@H]1C(=O)NC[C@H](NC(=O)[C@H]1COCCN1C)C1CCCCC1 332774199 PTJHSTPHOFUWRM-RCCFBDPRSA-N 396.532 -0.171 0 50 GBAA CN(C)S(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1cc(=O)n3[nH]cnc3n1)C2 1073299923 PTYNIJNICKAGQB-AAEUAGOBSA-N 381.462 -0.880 0 50 GBAA COC[C@H](C)OC[C@@H](O)CN1CCc2nnc(N3CCN(C)CC3)cc2C1 952895603 XYXKCJYWSDIMMH-RDJZCZTQSA-N 379.505 -0.001 0 50 GBAA CC[C@@H]1[C@H](C(=O)NCCn2cncn2)C[C@@H]2CN(C3CCOCC3)CC(=O)N21 1857704829 HLOYXDPGTRAPTL-BRWVUGGUSA-N 390.488 -0.115 0 50 GBAA O=C([C@H]1CNCCN1C(=O)Cn1cnc2ccsc2c1=O)N1CCCC1 72159286 QPWYHMPAMXGROD-CYBMUJFWSA-N 375.454 -0.119 0 50 GBAA COc1cc(C(=O)NCCOCCOCCN)ccc1N1CCC(=O)NC1=O 2325898906 DOZNXLDJOLOQBY-UHFFFAOYSA-N 394.428 -0.137 0 50 GBAA CC[C@H](C(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1)N(C)CC 952977091 JELJRJPLOPPOME-OAHLLOKOSA-N 375.539 -0.647 0 50 GBAA NC(=O)[C@@H]1CCS(=O)(=O)C12CN(C(=O)Cn1ccc3ccccc3c1=O)C2 1875395641 HMXAKPGKTHNISK-AWEZNQCLSA-N 389.433 -0.498 0 50 GBAA CN(C)C(=O)N1CCCn2nc(CNC(=O)CCCn3cnnn3)cc2C1 82109539 MNKZRJVCHIIJHS-UHFFFAOYSA-N 375.437 -0.147 0 50 GBAA CNC(=O)[C@@H]1CN(C(=O)C(=O)Nc2cc([C@@H]3CCCOC3)nn2C)CCO1 1322339988 UDUMNKXBLHCQPJ-YPMHNXCESA-N 379.417 -0.774 0 50 GBAA COc1ccc(CC(=O)N2CCCN(C(=O)Cn3cnnn3)CC2)cc1OC 1772712817 ZMLNQYVFHWWPNQ-UHFFFAOYSA-N 388.428 -0.006 0 50 GBAA COC(=O)c1ncc(S(=O)(=O)NCCN2CCCS2(=O)=O)cc1C 2325820194 FKHYMCSBLVFXFW-UHFFFAOYSA-N 377.444 -0.510 0 50 GBAA O=C(Cn1nnnc1CN1CCOCC1)NCC[C@@H]1COc2ccccc2O1 20776629 IYUJSPMOLXLCRU-CQSZACIVSA-N 388.428 -0.148 0 50 GBAA COc1nc2c(cc1CNC(=O)[C@@H](N)CO)C(=O)N(CCc1ccccn1)C2 71388661 RJKLZYGJWGNZFL-HNNXBMFYSA-N 385.424 -0.381 0 50 GBAA CN(C)CCN1C[C@@]2(CCCN(C(=O)c3cc(=O)[nH]c(O)n3)C2)CCC1=O 72410896 UEXWIPOGBVFGNJ-GOSISDBHSA-N 377.445 -0.118 0 50 GBAA CN(C)CCO[C@@H]1COCC[C@H]1NS(=O)(=O)c1cc(C(N)=O)cs1 223182062 CGGZRLTUODDJEM-VXGBXAGGSA-N 377.488 -0.139 0 50 GBAA Cc1nonc1CNC(=O)[C@H]1CC[C@@H](O)[C@H](NC(=O)Cn2ccccc2=O)C1 2100473177 CYSOASSEZPTENO-GZBFAFLISA-N 389.412 -0.498 0 50 GBAA CN(C)C(=O)CN1CCN(C(=O)CCC(F)(F)F)[C@H]2CS(=O)(=O)C[C@H]21 77471474 WFHSURKMITTXQK-MNOVXSKESA-N 385.408 -0.273 0 50 GBAA Cc1nn(C)cc1C(=O)N1CCN(c2ncccn2)[C@H]2CS(=O)(=O)C[C@H]21 1565515630 RQWGJUYFGICMBC-KGLIPLIRSA-N 376.442 -0.353 0 50 GBAA CN1C(=O)NCC12CN(C(=O)CCN1C(=O)c3ccccc3S1(=O)=O)C2 1857710730 MHISIBCQLRDVKF-UHFFFAOYSA-N 378.410 -0.543 0 50 GBAA CCN1CC[C@@H](NC(=O)C[C@H]2CN(Cc3nnn(C)n3)C3(CCC3)CO2)C1=O 2325785175 HHLUIURAQCMPNG-UONOGXRCSA-N 391.476 -0.539 0 50 GBAA O=C(c1n[nH]c(-n2cnnc2)n1)N1CCc2nc(-c3cccnc3)nn2CC1 2356139635 GVETUSTYZUNLPQ-UHFFFAOYSA-N 377.372 -0.263 0 50 GBAA O=C(NCc1cc2n(n1)CCCNC2)[C@@H]1Cc2ccccc2S(=O)(=O)N1 82096635 FIVMIYIGAVTZMT-HNNXBMFYSA-N 375.454 -0.104 0 50 GBAA COC(=O)[C@@]1(CO)N[C@@H](c2cc3c(cc2OC)CCC3)[C@H]2C(=O)N(C)C(=O)[C@H]21 248054145 SASNPIYJVCLPMC-ULMVMLMRSA-N 388.420 -0.037 0 50 GBAA CN(CCN1CCOCC1)S(=O)(=O)c1ccc(C(=O)N2CC[C@H](N)C2)cc1 91575211 IVZCLQVLHVCEJQ-INIZCTEOSA-N 396.513 -0.188 0 50 GBAA CCc1ocnc1C(=O)N1CCN(S(C)(=O)=O)[C@H]2CS(=O)(=O)C[C@H]21 247532827 PMLIFRYXKPMTAY-ZJUUUORDSA-N 377.444 -0.880 0 50 GBAA CC(C)(C)C(=O)NCCC(=O)NC[C@]1(C)CN(C(=O)C2(C(N)=O)CC2)CCO1 1775990982 GXFIJKOYBCHHTP-GOSISDBHSA-N 396.488 -0.462 0 50 GBAA Cc1nc(C(=O)N2CCN(S(C)(=O)=O)[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)o1 77374885 ZKUULUGFQMCKMG-WDEREUQCSA-N 377.444 -0.826 0 50 GBAA COC(=O)c1cccc([C@@H]2N[C@](CO)(C(=O)OC)[C@@H]3C(=O)N(C)C(=O)[C@H]23)c1 248053821 RSWXJQFAEGDMJD-RSLFNQERSA-N 376.365 -0.747 0 50 GBAA O=C(CCn1cnnn1)N1C[C@@H]2CN(C3Cc4ccccc4C3)C[C@]2(CO)C1 1772811428 TYYLDPDEWRERKM-FXAWDEMLSA-N 382.468 -0.017 0 50 GBAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3ccn(C)n3)[C@H]2SC1 17077700 CAUZEDJMVXRSAE-IINYFYTJSA-N 380.382 -0.665 0 50 GBAA CC[C@@H]1[C@H](C(=O)N(C)Cc2nc(C)no2)C[C@@H]2CN(C(=O)COC)CC(=O)N21 1857694462 PAVYNBRYHNNMTR-MGPQQGTHSA-N 393.444 -0.179 0 50 GBAA O=C(C[C@H]1C(=O)NCCN1C1Cc2ccccc2C1)NCCN1CCOC1=O 12090887 VHRZYXLFYMMMMN-KRWDZBQOSA-N 386.452 -0.087 0 50 GBAA Cc1nn(C)cc1C(=O)N1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21 77437438 RQWGJUYFGICMBC-UONOGXRCSA-N 376.442 -0.353 0 50 GBAA CCOCc1nnc(N2C[C@@H](C(=O)N3CCS(=O)(=O)CC3)CC2=O)s1 1857728421 AVSYTEHHCBZJRT-JTQLQIEISA-N 388.471 -0.316 0 50 GBAA COc1ccc(C(=O)N2CCN3C(=O)[C@H](Cc4c[nH]cn4)NC(=O)[C@H]3C2)cc1 14748472 IYKLLQIWRYEBOG-JKSUJKDBSA-N 383.408 -0.188 0 50 GBAA COCCNC(=O)[C@H]1CCCN(C2CCN(C(=O)Cn3cnnn3)CC2)C1 71750248 YINQCHWFAZLJGS-AWEZNQCLSA-N 379.465 -0.861 0 50 GBAA C[C@H]1CN(C(=O)[C@@H]2CC(=O)N(c3cccc(S(N)(=O)=O)c3)C2)C[C@@H](C)N1 299740147 WHHWESDWKJTJQH-FRRDWIJNSA-N 380.470 -0.104 0 50 GBAA CNCCN1C(=O)CC[C@@H]2CN(C(=O)Cn3cc(C)c(O)nc3=O)CC[C@@H]21 1565516403 QMSSQIVSKKGDQI-KGLIPLIRSA-N 377.445 -0.684 0 50 GBAA Cc1cc(C(=O)N[C@@H]2CS(=O)(=O)[C@H]3CN(CC(=O)N(C)C)C[C@@H]23)cc(C)n1 1857703904 VZPAXJZWAPVHDG-XHSDSOJGSA-N 394.497 -0.386 0 50 GBAA CCN(C(=O)c1cc(S(N)(=O)=O)ccc1OC)[C@@H]1CCS(=O)(=O)C1 77454931 DNWDYZRNCNIRHG-SNVBAGLBSA-N 376.456 -0.008 0 50 GBAA Cn1nnc(-c2ccc(C(=O)N3CCN(CCS(C)(=O)=O)CC3)cc2)n1 216104847 LRLVGBIFCPOEMI-UHFFFAOYSA-N 378.458 -0.321 0 50 GBAA O=C(c1ncccc1O)N1CCN(c2ncccn2)[C@H]2CS(=O)(=O)C[C@H]21 1565529529 VMRVGHSHGLLVEA-NEPJUHHUSA-N 375.410 -0.295 0 50 GBAA CCCCS(=O)(=O)N1CCCN(C(=O)C[C@H]2C(=O)N(C)C(=O)N2C)CC1 1772805269 KLPATLCYOVONSP-ZDUSSCGKSA-N 388.490 -0.067 0 50 GBAA CC(C)Cn1cnnc1[C@@H]1CCCN1S(=O)(=O)c1cn(C)c(=O)n(C)c1=O 364466922 NLVWTEIJXBBMOH-LBPRGKRZSA-N 396.473 -0.143 0 50 GBAA COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CC[C@](O)(C(N)=O)C1 375671181 FOLSQTHMVZXQRQ-DNVCBOLYSA-N 388.424 -0.710 0 50 GBAA O=C(CCc1cccnc1)N1C[C@H]2CN(C(=O)CCn3cnnn3)C[C@]2(CO)C1 1772709521 KTCDNRUHMQNTFY-LPHOPBHVSA-N 399.455 -0.630 0 50 GBAA CC(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 22060003 OVPIZHVSWNOZMN-YIDVYQOGSA-N 389.357 -0.794 0 50 GBAA biogenic CNS(=O)(=O)CCNC(=O)[C@H]1CC[C@H](NC(=O)c2cscn2)[C@@H](O)C1 1875242278 QPLDDPNULTZVKY-NHCYSSNCSA-N 390.487 -0.932 0 50 GBAA O=C(C[C@H]1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1)NC(CO)CO 72170013 SHBMCQXHPXFOAA-AWEZNQCLSA-N 389.374 -0.135 0 50 GBAA O=C(COc1ccccc1-n1cnnc1)N1CCN[C@H]2CS(=O)(=O)C[C@H]21 77566109 NCWDTKKCIKMQDT-GXTWGEPZSA-N 377.426 -0.757 0 50 GBAA C/C(Cl)=C/Cn1c(N2CCN(CCO)CC2)nc2c1c(=O)[nH]c(=O)n2C 19999769 TZNCDNIABGOCRC-JYOAFUTRSA-N 382.852 -0.320 0 50 GBAA CN1CC[C@]2(C(=O)NCCCc3nn[nH]n3)CCCN(Cc3cnc[nH]3)[C@H]2C1 1857667821 AZFXFJHTHNMMQN-MAUKXSAKSA-N 387.492 -0.042 0 50 GBAA O=C(CNC[C@]1(O)CCCN(CCCc2ccccc2)C1=O)N1CCNCC1 67772733 HKHZTZODVDPWBR-OAQYLSRUSA-N 388.512 -0.006 0 50 GBAA CCC(=O)N1CCN(C(=O)c2noc(C)c2COC)[C@H]2CS(=O)(=O)C[C@H]21 72476289 VIPUOGMAIIAVNX-OLZOCXBDSA-N 385.442 -0.011 0 50 GBAA C[C@H](O)CN1CCN(CC(=O)NCc2ccc(OCC(N)=O)cc2)C[C@@H]1C 241587799 OXGXAUCJNUQUBO-GJZGRUSLSA-N 378.473 -0.446 0 50 GBAA CNS(=O)(=O)CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 331319162 ZSRPBNRHHIIGFG-UHFFFAOYSA-N 389.499 -0.247 0 50 GBAA CN1CCc2cc3c(c(OCC(=O)N4CCN(CCO)CC4)c2C1=O)OCO3 828760437 OMOYOEPKZUKWRC-UHFFFAOYSA-N 391.424 -0.441 0 50 GBAA biogenic COCCCN1C(=O)CC[C@@H]2CN(C(=O)c3cn(C)c(=O)nc3O)CC[C@@H]21 1565510958 VEYBQALJHJILRG-OCCSQVGLSA-N 378.429 -0.025 0 50 GBAA Cc1nn(-c2nn[nH]n2)c(C)c1NC(=O)CN1CCN(c2ncccn2)CC1 2100547900 RFUZAGVDYWEKBK-UHFFFAOYSA-N 383.420 -0.447 0 50 GBAA CCn1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3cnn(C)c3)CC2)cn1 2803502 ZATMQDOYKHZXMA-UHFFFAOYSA-N 388.475 -0.668 0 50 GBAA Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 5161616 WHSIXKUPQCKWBY-IOSLPCCCSA-N 392.153 -0.770 0 50 GBAA in-vivo COCC(=O)N1CCN(Cc2nc(CSC)no2)[C@H]2CS(=O)(=O)C[C@H]21 95519329 WCFUWXZNMFWNLA-WDEREUQCSA-N 390.487 -0.611 0 50 GBAA CC1CCN(Cc2nnnn2CCCC(=O)N2CCS(=O)(=O)CC2)CC1 95529299 GMPKGRRGYHCHLR-UHFFFAOYSA-N 384.506 -0.058 0 50 GBAA CN(C)S(=O)(=O)CCCN1CCn2nc([C@@H](O)c3nccn3C)cc2C1 220329646 JSNIDKGWTKUBJI-OAHLLOKOSA-N 382.490 -0.205 0 50 GBAA CCn1ncc(CN2CCN(S(C)(=O)=O)[C@H]3CS(=O)(=O)C[C@H]32)c1C 247554266 WVDSQCSKRIBFED-KGLIPLIRSA-N 376.504 -0.546 0 50 GBAA CN1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)C[C@]12CCNC(=O)CC2 91997428 PTIRVMWBWKLHIO-KRWDZBQOSA-N 393.469 -0.169 0 50 GBAA O=C(C[C@@H]1NC(=O)N(CCc2cccc(F)c2)C1=O)N[C@@H]1CCS(=O)(=O)C1 170625175 LHGFTVAFCHPNKU-KGLIPLIRSA-N 397.428 -0.018 0 50 GBAA Cn1ncc2c(O)nc(CN3CCOC[C@H]3CCNS(=O)(=O)C3CC3)nc21 1857710694 KLVPLRVLLVYJFZ-LLVKDONJSA-N 396.473 -0.258 0 50 GBAA CCN1CCN(CC(=O)N2CC[C@@H](NC(=O)c3ccccn3)[C@H](O)C2)CC1 77487294 NJKCSQTUGTVNGY-NVXWUHKLSA-N 375.473 -0.589 0 50 GBAA COCCN1CCC[C@@]2(CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3C)C2)C1=O 95376046 ORWQCYBOZLWNEE-SFHVURJKSA-N 390.444 -0.574 0 50 GBAA O=C(c1cccc(S(=O)(=O)NC[C@@H](O)CN2CCCC2)c1)N1CCNCC1 215087649 NNEDAKULIAWZGC-MRXNPFEDSA-N 396.513 -0.533 0 50 GBAA O=C(NC[C@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1)c1n[nH]c(=O)[nH]1 299797602 BMKKFCVWCXXWBX-AWEZNQCLSA-N 392.460 -0.823 0 50 GBAA COCCOC[C@@H](O)CN1C[C@H]2[C@H](NC(=O)[C@H](C)Cc3cnn(C)c3)[C@H]2C1 1775986893 OMYNCGBZMOJTMP-WJNMYVKJSA-N 380.489 -0.331 0 50 GBAA CC(C)n1cc(C(=O)O)c(=O)c(C(=O)N2CCNC[C@H]2C(=O)NC2CC2)c1 72145285 LPIFHUNPGFVEDA-AWEZNQCLSA-N 376.413 -0.180 0 50 GBAA O=C(NCCCn1ccnn1)c1cccc(S(=O)(=O)N2CC[C@@H](O)C2)c1 216091210 PVICCYUKKOYPLW-CQSZACIVSA-N 379.442 -0.147 0 50 GBAA CS(=O)(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)COc2ccccc2)CCO1 263015779 ZHLOUKWJRBJUGL-AWEZNQCLSA-N 386.426 -0.361 0 50 GBAA O=C(C[C@H]1C(=O)NCCN1C/C=C/c1ccccc1)NCCc1n[nH]c(=O)[nH]1 72134520 BPHDXDRYBBTHSO-SZTZYQKNSA-N 384.440 -0.339 0 50 GBAA O=C([C@@H]1CNC[C@H](C(=O)N2CCN(c3ccncc3)CC2)C1)N1CCOCC1 96151966 ZCTNRUHBJNWGQL-SJORKVTESA-N 387.484 -0.185 0 50 GBAA C[C@H]1NC(C(=O)NCCN2CCS(=O)(=O)CC2)=NN(c2ccccc2)C1=O 263839863 RMUINWUNLFKJCJ-CYBMUJFWSA-N 393.469 -0.829 0 50 GBAA CC[C@H]1[C@@H](C(=O)NCCCn2cccn2)C[C@H]2CN(C(=O)COC)CC(=O)N21 1857731022 IAHFDTGECIOALZ-JYJNAYRXSA-N 391.472 -0.126 0 50 GBAA O=C(c1cncnc1O)N1CCN(c2ncccn2)[C@H]2CS(=O)(=O)C[C@H]21 1565515016 KUTKKURXAWSKGO-NEPJUHHUSA-N 376.398 -0.900 0 50 GBAA Cc1cc(CNC(=O)[C@H]2CC[C@@H](O)[C@H](NC(=O)CCS(C)(=O)=O)C2)on1 2356164805 HPRDTHDPXDTQIN-IACUBPJLSA-N 387.458 -0.320 0 50 GBAA Cn1c(CN2CCOCC2)nnc1[C@H]1CCCN(CCCn2cnnn2)C1 72481183 AAUPGSXJLRPSJC-HNNXBMFYSA-N 375.481 -0.097 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1ccccc1-n1cnnc1 1704309253 OUHOMIITIQNENY-JSGCOSHPSA-N 379.442 -0.097 0 50 GBAA O=C(N[C@@H]1CN2CCCC[C@@]2(C(=O)NCCCO)C1)c1n[nH]c2c1COCC2 1875244196 CSJOZRJTMJJUQY-DJJJIMSYSA-N 391.472 -0.292 0 50 GBAA CC(=O)N[C@@H]1[C@H](OC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 12359959 OVPIZHVSWNOZMN-ARKGTOAJSA-N 389.357 -0.794 0 50 GBAA O=S(=O)(CCn1cc(-c2cnc(N3CCOCC3)nc2)nn1)N1CCCC1 91452767 OBPJLJNQSPZHLC-UHFFFAOYSA-N 393.473 -0.003 0 50 GBAA CC(C)CN1CCN(C(=O)Cn2nnnc2CN2CCOCC2)[C@@H](C)C1=O 19744907 GIZPSKSPWLNSSD-AWEZNQCLSA-N 379.465 -0.779 0 50 GBAA CN(CCn1cccn1)c1nccc(N2CCN[C@@H]3CS(=O)(=O)C[C@@H]32)n1 1073338006 VIJYTOIWSLXLGE-KGLIPLIRSA-N 377.474 -0.615 0 50 GBAA COC[C@H](O)C(=O)N1CC[C@@H](N(C)c2cc(C3CC3)nc(S(C)(=O)=O)n2)C1 1875330566 TWYDUBBBWCKPPO-OCCSQVGLSA-N 398.485 -0.198 0 50 GBAA O=C(COC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)N[C@H]1CCS(=O)(=O)C1 241587971 OYPSNCXGYNJRAU-QJPTWQEYSA-N 386.426 -0.992 0 50 GBAA CC(=O)NCCN(C(=O)CCn1c(O)nc(=O)c2ccccc21)[C@@H](C)C(=O)O 262259675 RZTOVRBOWSLAJJ-NSHDSACASA-N 390.396 -0.070 0 50 GBAA Cn1c(N2CC[C@H](NC(=O)Cn3ncc4ccccc43)C2)cc(=O)n(C)c1=O 1857532717 LKVYASMYUFLPAN-AWEZNQCLSA-N 382.424 -0.171 0 50 GBAA O=C(N[C@@H]1CN2CCCC[C@@]2(C(=O)NCCCO)C1)c1nc2ncccn2n1 1875250806 INHWVAVELXMVCO-UGSOOPFHSA-N 387.444 -0.650 0 50 GBAA O=C(CN1C(=O)CNC1=O)N1CC[C@@]2(CCCN(Cc3cccnc3)C2=O)C1 72168042 BADUPLBIBXNFMD-IBGZPJMESA-N 385.424 -0.026 0 50 GBAA C[C@@H]1OCC[C@]1(O)Cn1cnc2c(N3CC(OCC(=O)N(C)C)C3)ncnc21 888097761 OFPNPNVDOYUZFR-SGTLLEGYSA-N 390.444 -0.340 0 50 GBAA CC1=NC(=O)C2(CCN(S(=O)(=O)CC[C@@H]3CCS(=O)(=O)C3)CC2)N1 1857702970 KQVMPLMDKDNJFG-LBPRGKRZSA-N 377.488 -0.476 0 50 GBAA O=C(Nc1ccc2c(c1)C(=O)N(C1CC1)C2=O)N[C@@H]1CS(=O)(=O)C[C@H]1O 96162220 WLSUTAZJDWUUEQ-CHWSQXEVSA-N 379.394 -0.276 0 50 GBAA C[C@](O)(CNC(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)O 262458622 XDNAICGQDDBEEY-LBPRGKRZSA-N 384.332 -0.065 0 50 GBAA Cc1ccc(S(=O)(=O)NCCCNS(=O)(=O)N2CCOCC2)cc1 670473403 HLSAEVJXJRCHOP-UHFFFAOYSA-N 377.488 -0.170 0 50 GBAA CN(C)c1nc(N)nc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)n1 2178053 RGKURTAVHKYQAW-UHFFFAOYSA-N 377.434 -0.904 0 50 GBAA CCOC(=O)N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)N(C)C)C2)CC1 20491929 UQDDFGRWOIYNIP-ZDUSSCGKSA-N 376.479 -0.195 0 50 GBAA Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(C)CC2)cc1 23119716 JTEZLGKFPYSWDE-KRWDZBQOSA-N 387.484 -0.102 0 50 GBAA O=C(Cn1nc(N2CCOCC2)ccc1=O)N1CCN(c2ccccn2)CC1 61718429 OEYRAQKPWHWHDW-UHFFFAOYSA-N 384.440 -0.176 0 50 GBAA Cc1cccc2nc(CN3C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C3)cc(=O)n12 1529119051 RUHYPMMXSKNATI-DZGCQCFKSA-N 380.470 -0.313 0 50 GBAA O=C(C[C@@H]1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1)NC(CO)CO 72170014 SHBMCQXHPXFOAA-CQSZACIVSA-N 389.374 -0.135 0 50 GBAA Cn1cc([C@@H]2CN(C(=O)N3CCOCC3)CCN2C(=O)N2CCOCC2)cn1 329684167 ZKSLRJPQZCQOBV-INIZCTEOSA-N 392.460 -0.017 0 50 GBAA Cc1cc(C)n(CC(=O)N2CCO[C@H](CN(CC(=O)O)S(C)(=O)=O)C2)n1 435703592 HJOUQNZZIFIKKE-ZDUSSCGKSA-N 388.446 -0.926 0 50 GBAA O=C(CNS(=O)(=O)c1cccs1)N1C[C@@H](O)[C@H](Cc2cnccn2)C1 2100534705 UWGNBQJNTNFPFD-DGCLKSJQSA-N 382.467 -0.122 0 50 GBAA CN1CCN(c2ncccc2CNC(=O)[C@H]2CCc3nn(C)c(=O)n3C2)CC1 67867646 YOPFAVCMPPIJDM-HNNXBMFYSA-N 385.472 -0.393 0 50 GBAA COCCNC(=O)[C@@H]1CCCN(C2CCN(C(=O)Cn3cnnn3)CC2)C1 71750247 YINQCHWFAZLJGS-CQSZACIVSA-N 379.465 -0.861 0 50 GBAA O=C1C[C@H]2[C@H](CCN2C(=O)Cn2cnnn2)N1CCN1CCc2ccccc2C1 1857686024 FFMUVNKBPXQYIP-ROUUACIJSA-N 395.467 -0.067 0 50 GBAA Cc1nc(C(=O)N2CCN(CCO)CC2)nc(N2CC[C@@H](N(C)C)C2)c1C 1875401565 LIJALEKCQRUFRB-MRXNPFEDSA-N 376.505 -0.016 0 50 GBAA Cn1ncc(N2CCN(C(=O)Cn3nnc(-c4ccccc4)n3)CC2)cc1=O 19884569 CUUIUECWSDLIII-UHFFFAOYSA-N 380.412 -0.217 0 50 GBAA C[C@@H](C(=O)OCC(=O)N1CCCC[C@@H]1C(N)=O)S(=O)(=O)C1CCOCC1 1319314634 UKLAWLTVEGTAIV-WCQYABFASA-N 390.458 -0.622 0 50 GBAA Cc1cnc(CN2C(=O)C[C@H]3[C@@H]2CCN3C(=O)c2cc(=O)n(C)c(=O)n2C)cn1 1857691587 RDGBMVKUTRGGCT-KBPBESRZSA-N 398.423 -0.802 0 50 GBAA O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)NS(=O)(=O)c1cnc2n1CCC2 408015701 CUOOFLYOTLNTRA-CHPZLBCBSA-N 390.421 -0.559 0 50 GBAA COc1ccc(C(=O)O)cc1S(=O)(=O)N[C@H]1CCOC[C@@H]1OCCO 1565512313 SQXIGGNLPKIUKL-AAEUAGOBSA-N 375.399 -0.162 0 50 GBAA Cn1nnnc1SCC(=O)N[C@H]1CCN(C(=O)c2ccccc2)C[C@@H]1O 1565516609 RVNRLWZBWFWLMD-STQMWFEESA-N 376.442 -0.306 0 50 GBAA O=C(c1ccc[nH]c1=O)N1C[C@H]2[C@@H](C1)OC(=O)N2CCCN1CCOCC1 67725178 CMVFFDPDQXGQJB-LSDHHAIUSA-N 376.413 -0.258 0 50 GBAA CCN(CC)C(=O)N1CCN(C(=O)c2cccnn2)[C@H]2CS(=O)(=O)C[C@H]21 82136873 UQJDXNXMYRULDS-UONOGXRCSA-N 381.458 -0.138 0 50 GBAA COCc1nc(CN2CCN(c3ncccn3)[C@@H]3CS(=O)(=O)C[C@@H]32)no1 77505465 WRRSOOVSYBMWDH-NWDGAFQWSA-N 380.430 -0.506 0 50 GBAA NCC(=O)Nc1cncc(-c2nn3c(=O)cc(N4CCNCC4)nc3s2)c1 103269095 LTVKZVGAALCRFW-UHFFFAOYSA-N 386.441 -0.480 0 50 GBAA O=C(COc1ccccc1)N[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1cn[nH]c1 1772814182 NCRAMEFWSGHNHW-ZIAGYGMSSA-N 378.410 -0.500 0 50 GBAA CCn1ncnc1CN1C[C@@H]2CN(c3nc(N)nc4[nH]cnc34)C[C@@]2(CO)C1 1775980664 GOLADCCOBUZIGD-PIGZYNQJSA-N 384.448 -0.523 0 50 GBAA CN1C(=O)N[C@@H]2CN(c3ncnc4c3ncn4C[C@@H](O)[C@H]3CCCO3)CC[C@@H]21 1875269199 MJDKCTTUSYEUDC-XJFOESAGSA-N 387.444 -0.032 0 50 GBAA COc1cccc(CN2CCNC(=O)[C@H]2CC(=O)N2CCNC(=O)C2)c1OC 72153762 XGDDPSWVXOSYJV-CQSZACIVSA-N 390.440 -0.647 0 50 GBAA CN(CCO)C1CCN(c2ncnc3c2ncn3C[C@]2(O)CCOC2)CC1 888097416 IPZYLBDYPAWWIZ-GOSISDBHSA-N 376.461 -0.129 0 50 GBAA CS(=O)(=O)NC1CCN(C(=O)[C@H]2OCC(=O)N[C@@H]2c2cccnc2)CC1 1529139802 UYUKYDCUBFTDER-CABCVRRESA-N 382.442 -0.822 0 50 GBAA CS(=O)(=O)N1CC[C@@]2(O)CCN(C(=O)c3cn4cccnc4n3)C[C@H]2C1 247557425 XTOYTTKCPNHJDJ-LRDDRELGSA-N 379.442 -0.412 0 50 GBAA Cc1cc2c(cc1C(=O)N[C@@H]1C[C@@H](C(=O)NCC(N)=O)CC[C@H]1O)OCCO2 1940193403 UQEAKGFNEUVJFB-IACUBPJLSA-N 391.424 -0.373 0 50 GBAA CN(CCN1CCOCC1)S(=O)(=O)c1ccc(C(=O)N2CC[C@@H](N)C2)cc1 91575213 IVZCLQVLHVCEJQ-MRXNPFEDSA-N 396.513 -0.188 0 50 GBAA NC(=O)c1ccc(N2CC[C@]3(CN(C(=O)CN4CCOC4=O)CCO3)C2)nc1 1857684426 NLULIAHBKPHRLK-GOSISDBHSA-N 389.412 -0.560 0 50 GBAA COc1ccc([C@H]2NC(=O)CO[C@@H]2C(=O)NCCn2cnnn2)cc1OC 2356141751 OGGKSHPATTXZDQ-CABCVRRESA-N 376.373 -0.937 0 50 GBAA CN(C)S(=O)(=O)N1CCN(C(=O)Cn2c(=O)ccc3ccccc32)CC1 95526163 NZFWMNIJQHUFCM-UHFFFAOYSA-N 378.454 -0.048 0 50 GBAA CN1CCCN(CC(=O)NCC2CCN(C(=O)c3ncc[nH]c3=O)CC2)CC1 952985175 PVFLFLMBOZGVTP-UHFFFAOYSA-N 390.488 -0.624 0 50 GBAA CCc1ccc(OC[C@H](O)Cn2c(NN)nc3c2c(=O)n(C)c(=O)n3C)cc1 625928 ZQOJSMYSZOBLDN-GFCCVEGCSA-N 388.428 -0.278 0 50 GBAA CS(=O)(=O)N1CCO[C@H](Cn2cnc3sc4c(c3c2=O)CCNC4)C1 65494607 MIKZIUDBNTUKTM-SNVBAGLBSA-N 384.483 -0.236 0 50 GBAA CNc1cc(C(=O)N2CCN(C(=O)N(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)ccn1 77540548 ZHQBRRHLNUQIGK-QWHCGFSZSA-N 381.458 -0.272 0 50 GBAA Cn1cc(C(=O)N2C[C@H]3CN(C4CCCCC4)C[C@@]3(C(=O)O)C2)c(=O)[nH]c1=O 96151384 MPYRWEGEYVSBJT-CWTRNNRKSA-N 390.440 -0.135 0 50 GBAA CN1C[C@@H]2COC[C@H](C1)N(S(=O)(=O)c1ccc(S(N)(=O)=O)cc1)C2 1704311850 UFXXXAJKIPZRLN-RYUDHWBXSA-N 375.472 -0.715 0 50 GBAA O=C(Nc1cc(=O)[nH]c(O)n1)c1cccc(C(=O)Nc2cc(=O)[nH]c(O)n2)c1 3186859 UZIKDNVFPPOWSA-UHFFFAOYSA-N 384.308 -0.231 0 50 GBAA COCCN1CCC[C@]2(CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3C)C2)C1=O 95376045 ORWQCYBOZLWNEE-GOSISDBHSA-N 390.444 -0.574 0 50 GBAA O=C(N[C@H]1CCN(C(=O)CCCN2CCOCC2)C[C@@H]1O)c1ccccn1 222460465 PKLRZJKEUXDJTA-RDJZCZTQSA-N 376.457 -0.114 0 50 GBAA Cn1c(CO)nnc1[C@H]1C[C@@H](NC(=O)c2cc(S(N)(=O)=O)ccc2F)C1 244724727 MZQPEQUDMKZJPD-DTORHVGOSA-N 383.405 -0.230 0 50 GBAA CNc1cc(-c2ccc(C(=O)N[C@H]3CS(=O)(=O)C[C@@H]3O)cc2)nc(N)n1 1565505780 DBEOPSMWZUISSN-STQMWFEESA-N 377.426 -0.345 0 50 GBAA CN1C(=O)[C@H](CC(=O)N2CCc3nc(C4CCOCC4)nn3CC2)N(C)C1=O 2356134305 IUSWMQHOYQVQJR-ZDUSSCGKSA-N 390.444 -0.161 0 50 GBAA CO[C@@H]1C[C@@H](C(=O)NCc2noc(C)n2)CC[C@H]1NS(=O)(=O)N(C)C 2356165193 XVVQAUPZDOORNB-QJPTWQEYSA-N 375.451 -0.426 0 50 GBAA CN(C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C(=O)C(C)(C)Oc1ccc(Cl)cc1 5283833 LGQMAXMPMGBXNE-LJISPDSOSA-N 391.848 -0.608 0 50 GBAA NC(=O)C1(C(=O)N2CCN(Cc3ccccc3)[C@@H]3CS(=O)(=O)C[C@@H]32)CC1 77519337 QOQKCSQADAFOAH-CABCVRRESA-N 377.466 -0.238 0 50 GBAA C[C@@H](C(=O)N(C)C)S(=O)(=O)N1CCNC(=O)[C@H]1Cc1nc2ccccc2o1 252571677 YHTZMRUNZIMPFP-WCQYABFASA-N 394.453 -0.023 0 50 GBAA NC(=O)Cc1nc(-c2ccc(N3CCOCC3)nc2)n(C[C@H]2COCCO2)n1 1857679189 YWIFRGMCFKRYND-AWEZNQCLSA-N 388.428 -0.380 0 50 GBAA Cc1cn(CCNC(=O)[C@@H]2C[C@H](O)[C@@H](NC(=O)CCc3cccnc3)C2)nn1 2100555648 ZWMJVEYURCNMSP-ULQDDVLXSA-N 386.456 -0.014 0 50 GBAA CC(=O)CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@@H](N)C(=O)O)[C@H]2SC1 169748284 UUHQWAHKRVTDCV-GLXFQSAKSA-N 399.425 -0.714 0 50 GBAA in-vitro CS(=O)(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)COCC(F)(F)F)CCO1 262931533 MEAATFQISWOASQ-VIFPVBQESA-N 392.352 -0.861 0 50 GBAA O=C([C@H](Cc1ccccc1)n1cnnn1)N1CCN(c2ncc[nH]c2=O)CC1 426477937 CPYVKSIBRWOTEJ-HNNXBMFYSA-N 380.412 -0.111 0 50 GBAA CCNC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(=O)n(C)n2)CN1C1CCOCC1 96142309 VDMOXEPRTQXUKV-WFASDCNBSA-N 377.445 -0.732 0 50 GBAA CN(Cc1ccc2nsnc2c1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O 952963852 JNTFVHGQKGKSKJ-UHFFFAOYSA-N 381.439 -0.091 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(CC(=O)NCCc2ccc(F)cc2)C[C@@H]1O 1529112912 VMMHVQWWWSEQAD-HOCLYGCPSA-N 387.477 -0.332 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2ccccc2-c2nc[nH]n2)C[C@H]1O 1704353329 NCOIQRGGNVSIHS-SMDDNHRTSA-N 379.442 -0.204 0 50 GBAA COCc1nnc(N2C[C@@H](C(=O)N3CC(N4CCOCC4)C3)CC2=O)s1 1857729892 IPHFRUAIOGFDQN-NSHDSACASA-N 381.458 -0.420 0 50 GBAA COc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)N(C)C 2325736788 ZLPNBCSUWXBRBH-UHFFFAOYSA-N 379.460 -0.066 0 50 GBAA NCCCN1CCN(c2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)CC1 2325899270 YFLZMIUKKAFRBQ-HNNXBMFYSA-N 399.451 -0.441 0 50 GBAA NC(=O)c1ccc(-c2nc3c(c(=O)[nH]2)CCN(C(=O)C2(C(N)=O)CC2)C3)cc1 67983203 BXCQLJZUUMNTBU-UHFFFAOYSA-N 381.392 -0.314 0 50 GBAA CCNC(=O)[C@@H]1C[C@H](NC(=O)c2cccn(C)c2=O)CN1C(=O)COCC 96147773 XDJSMNCLBHVYHI-JSGCOSHPSA-N 378.429 -0.743 0 50 GBAA CN1CCN(S(=O)(=O)N2CCN(C(=O)c3ccc(N(C)C)cn3)CC2)CC1 170595916 ZSBYIYIEZOEONT-UHFFFAOYSA-N 396.517 -0.602 0 50 GBAA Cc1nn(C)c(C)c1S(=O)(=O)NC(=O)CN1C(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O 408487255 LFYQWHYNHUQVLB-WFFHOREQSA-N 396.425 -0.996 0 50 GBAA COC1(CS(=O)(=O)N2CCC[C@@H](N3CCNCC3=O)C2)CCOCC1 864097751 SQFJSDRYAMZQTJ-CQSZACIVSA-N 375.491 -0.592 0 50 GBAA COc1cccc(N2C[C@H](NC(=O)N[C@@H]3CS(=O)(=O)C[C@@H]3OC)CC2=O)c1 888101347 LJYTWDQJNYUPNF-DFBGVHRSSA-N 397.453 -0.088 0 50 GBAA CCn1c([C@@H]2CCCN(C(=O)CN3C(=O)NC(=O)C3(C)C)C2)nn(C)c1=O 67726104 IEMWUYKZWJDGGK-LLVKDONJSA-N 378.433 -0.362 0 50 GBAA O=C(C1CCC1)N1CCN(C(=O)c2ccc[nH]c2=O)[C@H]2CS(=O)(=O)C[C@H]21 72475933 NXNDXYVWVRTJOQ-KGLIPLIRSA-N 379.438 -0.375 0 50 GBAA CS(=O)(=O)N(CC(=O)O)C[C@H]1CN(C(=O)c2ccc(Cl)cn2)CCO1 262972505 SBOFUUNRYJUQCI-LLVKDONJSA-N 391.833 -0.078 0 50 GBAA CS(=O)(=O)N1C[C@@H]2CN(Cc3ccc(OCCO)cc3)C[C@]2(C(=O)O)C1 1565528109 ADBMXZIPULXMPA-YOEHRIQHSA-N 384.454 -0.164 0 50 GBAA CC(C)n1cnnc1CNC(=O)[C@@H]1C[C@H](O)[C@@H](NC(=O)Cc2cc[nH]n2)C1 2100543105 LUJPDDHDQLNLBQ-UBHSHLNASA-N 375.433 -0.303 0 50 GBAA CCn1ccc(C(=O)N[C@H]2C[C@H](C(=O)NCc3noc(C)n3)C[C@@H]2O)cc1=O 2100537811 XBZHNUCYIFIVLU-IHRRRGAJSA-N 389.412 -0.255 0 50 GBAA Cc1ccc(C)c(S(=O)(=O)N2CCN3C(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H]3C2)c1 14533294 NFWVYMFPBCSINK-QLFBSQMISA-N 393.465 -0.520 0 50 GBAA CCOC(=O)CN(CCN(CC(=O)OCC)CC(=O)OCC)CC(=O)O 22576825 REINYWRAXSPVIS-UHFFFAOYSA-N 376.406 -0.636 0 50 GBAA O=C1N[C@@H](CO)C(=O)N2CCN(S(=O)(=O)c3cccc4ccccc34)C[C@H]12 14530676 GFEPYZHRNBVRCS-LSDHHAIUSA-N 389.433 -0.468 0 50 GBAA CC(=O)Nc1nc2c(ncn2COC(COC(C)=O)COC(C)=O)c(=O)[nH]1 34291300 PEZKHGVZZSQDPY-UHFFFAOYSA-N 381.345 -0.453 0 50 GBAA in-vitro COCCOCCOCCOCCOCCOCCOCCOCCN 83253936 YXWBFPPGROXJLL-UHFFFAOYSA-N 383.482 -0.292 0 50 GBAA in-vitro Cc1cc(C)n(CC(=O)N2C[C@H](CO)[C@H](CN3CCN(C)CC3)C2)c(=O)n1 95512496 FVKIUGDBLBZSDW-IAGOWNOFSA-N 377.489 -0.826 0 50 GBAA Cn1cnc(C(=O)N2C[C@H]3CN(c4nnnn4-c4ccccc4)C[C@]3(CO)C2)c1 1772814131 LGLLLNAOTKDNEM-LIRRHRJNSA-N 394.439 -0.033 0 50 GBAA COC(=O)[C@@H]1N[C@H](c2cccc(CN3CCOCC3)c2)[C@@H]2C(=O)N(C)C(=O)[C@H]12 65386477 JFRQILNDAXHIPC-YYIAUSFCSA-N 387.436 -0.064 0 50 GBAA Cc1nc(-c2cccc(S(=O)(=O)N3CCN4CCNC(=O)[C@@H]4C3)c2)no1 65489223 CDOFKKSBFXOCEX-AWEZNQCLSA-N 377.426 -0.150 0 50 GBAA CCn1c(N)nc2cc(C(=O)N3CCN(CCS(C)(=O)=O)CC3)cnc21 77516216 CJQPKEFMVSMYGT-UHFFFAOYSA-N 380.474 -0.164 0 50 GBAA COCCN(C)C[C@@H]1CN(C(=O)c2cc(S(N)(=O)=O)ccc2C)C[C@@H]1CO 91858895 NXFLDJQIBYPNTR-HUUCEWRRSA-N 399.513 -0.099 0 50 GBAA CCOCC(=O)N[C@]1(C)CCOC2(CCN(CCn3cnnc3)CC2)[C@H]1O 1772702453 SEDAEMPXQISULT-DLBZAZTESA-N 381.477 -0.195 0 50 GBAA C[C@@H]1CC2(CO1)CC(NC(=O)CN1CCN(c3cnn(C)c3)S1(=O)=O)C2 2325792476 HLLYFHREORMBOS-VEAWUBTESA-N 383.474 -0.139 0 50 GBAA CCN(CC)C(=O)[C@@H]1C[C@@H](NC(=O)c2ncc[nH]2)CN1CC(=O)NC1CC1 96162963 KMGITMKAAWSFME-KGLIPLIRSA-N 376.461 -0.271 0 50 GBAA CC(=O)NC[C@@H]1CN(c2ncnc3c2ncn3CC2(O)CCOCC2)CCO1 888097887 SCMMVIFOWIASIV-CQSZACIVSA-N 390.444 -0.291 0 50 GBAA CN1[C@@H](CO)C[C@@H]2CN(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)C[C@@H]21 1875321756 UHDFHVVEBJNQQJ-FMKPAKJESA-N 382.486 -0.417 0 50 GBAA CSc1ncc(CNC(=O)[C@H]2CNC[C@@H](C(=O)N3CCOCC3)C2)n1C 96180183 AVJGPTQKOLALFU-OLZOCXBDSA-N 381.502 -0.157 0 50 GBAA O=C1OCCCN1CCNc1nccc(N2CCN[C@H]3CS(=O)(=O)C[C@H]32)n1 97527393 YARLBYPTBGEWHW-QWHCGFSZSA-N 396.473 -0.694 0 50 GBAA O=C(COC(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N[C@@H]1CCS(=O)(=O)C1 229691801 UDKKIXQXHXTKOU-JHJVBQTASA-N 398.437 -0.826 0 50 GBAA CS(=O)(=O)N(CC(=O)O)C[C@H]1CN(C(=O)COC2CCCCC2)CCO1 435700745 KLENPCIKSAUNFS-CQSZACIVSA-N 392.474 -0.091 0 50 GBAA CO[C@H]1C[C@@H](C(N)=O)N(c2ncnc3c2ncn3C[C@@H](O)[C@@H]2CCCO2)C1 888097287 GVJLGDRNBOYYCO-RVMXOQNASA-N 376.417 -0.555 0 50 GBAA O=S(=O)(N[C@@H]1COC[C@H]1N1CCOCC1)c1[nH]cnc1Br 1875396712 RVPMWBYUGQYGPH-RKDXNWHRSA-N 381.252 -0.450 0 50 GBAA Cc1cn(CCNC(=O)[C@H]2CC[C@@H](O)[C@H](NC(=O)Cc3cc[nH]n3)C2)nn1 2100540103 DBHNZLHJBZSWGX-NWANDNLSSA-N 375.433 -0.686 0 50 GBAA CC(=O)OC[C@H]1O[C@@](COC(C)=O)(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 15218515 ZUCNAUQKYWJGML-LVQVYYBASA-N 390.341 -0.366 0 50 GBAA in-vitro COc1ccc(F)c(CN2CCC[C@](O)(CNCc3n[nH]c(=O)[nH]3)C2=O)c1 67785789 VPCKEAYZMSDIHW-KRWDZBQOSA-N 379.392 -0.111 0 50 GBAA C[C@@H](O)CN1CC2(CCC1=O)CCN(C(=O)Cc1cc(=O)[nH]c(N)n1)CC2 91644348 ISPFJQCCRBQOOE-GFCCVEGCSA-N 377.445 -0.493 0 50 GBAA COC(=O)N1CCN(C(=O)C2(OC)CCN(CCn3cnnc3C)CC2)CC1 1857672390 AYJHZIQJDMANHS-UHFFFAOYSA-N 394.476 -0.022 0 50 GBAA CN(C)C(=O)NCC(=O)N1CCO[C@@H](CN2CCOCC2)[C@@H]1c1cccnc1 1857719777 VGAMZUUYGZNIPJ-WMZOPIPTSA-N 391.472 -0.047 0 50 GBAA CS(=O)(=O)N(CC(=O)N1CCOCC1)c1cccc(Cn2cncn2)c1 2356151169 VLIWPVWTIWONJL-UHFFFAOYSA-N 379.442 -0.049 0 50 GBAA CN(C)c1cnn(CC(=O)N2CCC(C(=O)N3CCOCC3)CC2)c(=O)c1 95499705 DGAJCWPLDPAOSR-UHFFFAOYSA-N 377.445 -0.593 0 50 GBAA O=C1NCCN(Cc2ccc(F)c(F)c2)[C@@H]1CC(=O)N1CCN(CCO)CC1 11661283 AEZICPWQKBIRRS-QGZVFWFLSA-N 396.438 -0.208 0 50 GBAA COc1ncc(C(=O)N2CCN(C(=O)N(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)cn1 82121021 QZUBWSSLWFGRSY-NWDGAFQWSA-N 383.430 -0.910 0 50 GBAA CN1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)C[C@@]12CCNC(=O)CC2 107419959 PTIRVMWBWKLHIO-QGZVFWFLSA-N 393.469 -0.169 0 50 GBAA CS(=O)(=O)N1CCN(c2ncc(Br)cc2S(N)(=O)=O)CC1 408161488 ZSSFRBMMWHQDCW-UHFFFAOYSA-N 399.292 -0.427 0 50 GBAA CCc1ncc(S(=O)(=O)N2CCC(CNC(=O)CN3CCOCC3)CC2)[nH]1 952972415 FMJXBCDYWGSITO-UHFFFAOYSA-N 399.517 -0.179 0 50 GBAA O=C1N(CC2CC2)CCC[C@]12CCN(S(=O)(=O)c1cnc(O)[nH]c1=O)C2 91713791 MZWGZGWFMHDBOD-MRXNPFEDSA-N 382.442 -0.111 0 50 GBAA Cc1cc(C)n2nc(C(=O)N[C@H]3[C@H]4CCO[C@H]4[C@@H]3NS(C)(=O)=O)cc2n1 220366688 POHUXFPWCRJTFH-AQNFWKISSA-N 379.442 -0.219 0 50 GBAA O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)NCCO 245254630 BJOADZFIDOTXCW-SHTZXODSSA-N 397.497 -0.004 0 50 GBAA Cn1cnc2c1c(=O)n(CC(=O)N1[C@H](C(=O)O)C[C@H]3CCCC[C@@H]31)c(=O)n2C 299753128 WXMYRLZZGNJOGF-WOPDTQHZSA-N 389.412 -0.322 0 50 GBAA Cc1c(C)[n+]([O-])c([C@@H](c2cccnc2)C2C(=O)NC(=O)NC2=O)n1CC(=O)O 409415343 BKVHUYWAOCBQNX-LBPRGKRZSA-N 387.352 -0.668 0 50 GBAA C[C@H]1CN(C(=O)c2ccc(-c3nn[nH]n3)cn2)CCN1C(=O)c1cnn(C)c1 2325829196 BSOMKSNECUOBOG-NSHDSACASA-N 381.400 -0.018 0 50 GBAA Cn1c(=O)[nH]c(=O)c2c1nc(NCCCO)n2C[C@@H](O)COc1ccccc1 2258801 LYSFROMVSUEAQI-GFCCVEGCSA-N 389.412 -0.343 0 50 GBAA CCOC(=O)C(=O)[C@H](C[C@@H](C(=O)OCC)C(=O)C(=O)OCC)C(=O)OCC 101360570 BRNZPTQNANRNQX-PHIMTYICSA-N 388.369 -0.001 0 50 GBAA CN1CCC2(CC1)CN(S(=O)(=O)CC[C@H]1CCS(=O)(=O)C1)CCO2 1772816502 SSJVJACNENOMMA-CQSZACIVSA-N 380.532 -0.062 0 50 GBAA O=C(N[C@@H]1CN2CCCC[C@@]2(C(=O)NCCc2cnn[nH]2)C1)c1cccc(O)n1 1857690116 APDDBIRCTBYDRD-LIRRHRJNSA-N 399.455 -0.009 0 50 GBAA CC(C)=CCN1CCN(C(=O)c2ccc(=O)n(C)n2)[C@H]2CS(=O)(=O)C[C@H]21 72433318 YJVDQDAHSMMEFD-CABCVRRESA-N 380.470 -0.330 0 50 GBAA COCCCN1C(=O)N(Cc2noc(C(=O)N(C)C)n2)C(=O)C12CCNCC2 95352438 NYSSNHUDAZZXPR-UHFFFAOYSA-N 394.432 -0.306 0 50 GBAA O=C(CCn1cnnn1)N1CCOC2(CCN(C(=O)c3ccccn3)CC2)C1 827970036 VYEXDCKZKYAPGL-UHFFFAOYSA-N 385.428 -0.008 0 50 GBAA CCn1nnc(CNC(=O)C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)n1 2325819901 UIAQTARYGVUELS-UHFFFAOYSA-N 389.391 -0.567 0 50 GBAA Cn1cc(S(=O)(=O)NCCN2CCCS2(=O)=O)c(C2CCOCC2)n1 2325820334 OWLNJQQUOMSYHJ-UHFFFAOYSA-N 392.503 -0.372 0 50 GBAA Cc1cc(=O)n(CC(=O)N2CCC3(CC2)CN(CC(=O)O)C(=O)O3)nc1C 82121821 AXMDRCUKAHLAGX-UHFFFAOYSA-N 378.385 -0.242 0 50 GBAA CNC(=O)c1cc(S(=O)(=O)N2CCC([C@]3(C)NC(=O)NC3=O)CC2)cn1C 443477763 SWFWCPWFNOLFCJ-INIZCTEOSA-N 397.457 -0.617 0 50 GBAA Cn1nccc1N1CCC[C@@H](N(CC(=O)N2CCCC2)S(C)(=O)=O)C1=O 328608408 AHHXMQAROCUDHM-CYBMUJFWSA-N 383.474 -0.201 0 50 GBAA O=C(CCC(=O)N1CCN(c2ccccc2)CC1)NC[C@@]1(CO)COCCN1 913187241 XIOMFGMITYUPRI-HXUWFJFHSA-N 390.484 -0.418 0 50 GBAA O=C1CN(S(=O)(=O)c2cccc(C(=O)NC[C@@H](O)c3ccco3)c2)CCN1 915074202 MRPWGKRTQZLBSG-CQSZACIVSA-N 393.421 -0.137 0 50 GBAA CN(C)[C@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3ccc(Cn4cnnn4)cc3)C[C@@H]12 1857707897 OSGQJAMTXUCYFV-JYJNAYRXSA-N 390.469 -0.479 0 50 GBAA CS[C@@H](C(=O)NCC1(C(N)=O)CN(C(=O)[C@@H]2COC(=O)O2)C1)C(C)(C)C 1875346160 VJYHEPOOIOGLMR-UWVGGRQHSA-N 387.458 -0.270 0 50 GBAA CCc1nc[nH]c1C(=O)N[C@H]1CCN(C(=O)Cc2cn(CC)nn2)C[C@H]1O 2325829472 KRMFKORHWNLPEZ-UONOGXRCSA-N 375.433 -0.482 0 50 GBAA NCCOCCC(=O)Nc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 2325899187 SDEXHPPCMYQRJG-GFCCVEGCSA-N 388.380 -0.608 0 50 GBAA O=C1N[C@@H](CO)C(=O)N2CCN(C(=O)c3ccc(OC(F)(F)F)cc3)C[C@H]12 14746801 WZHRXRAQPZPSFB-NWDGAFQWSA-N 387.314 -0.271 0 50 GBAA OCCN1CCN(Cc2cccc(OC[C@@H](O)CN3CCOCC3)c2)CC1 19841848 MRYMCOGUIUFJNQ-IBGZPJMESA-N 379.501 -0.132 0 50 GBAA CC(=O)N1C[C@H]2CN(C(=O)Cn3cnc4ccccc4c3=O)C[C@@]2(C(=O)O)C1 426495876 VXTDPCOREGMTDW-DJJJIMSYSA-N 384.392 -0.212 0 50 GBAA Cc1cn(CC(=O)N2CCC[C@@H](CNC(=O)c3cccnc3)C2)c(=O)[nH]c1=O 95496662 RQOGJJAHOCKMLQ-AWEZNQCLSA-N 385.424 -0.091 0 50 GBAA N[C@H]1CCN(S(=O)(=O)c2cccc(C(=O)NCCCn3ccnn3)c2)C1 215788637 VGZUAEXZPKMZFS-AWEZNQCLSA-N 378.458 -0.180 0 50 GBAA O=C(C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CC[C@@H](N2CCCC2)C1 363193120 SCYBMPNOBSVVKT-KGLIPLIRSA-N 382.486 -0.151 0 50 GBAA Cn1c(=O)c2cc(S(=O)(=O)NCc3noc(C4CC4)n3)ccc2n(C)c1=O 825631947 XMLCOFOVEWMUEY-UHFFFAOYSA-N 391.409 -0.024 0 50 GBAA COCN(COC)c1nc(N(COC)COC)nc(N(COC)COC)n1 4256565 BNCADMBVWNPPIZ-UHFFFAOYSA-N 390.441 -0.086 0 50 GBAA biogenic,in-vitro Cc1nc(N2CCN(C)CC2)cc(N2CCN(S(=O)(=O)N(C)C)CC2)n1 72433942 XODURSGCBULNLA-UHFFFAOYSA-N 383.522 -0.535 0 50 GBAA CCn1nc(CO)c2c1CCN(S(=O)(=O)CC[C@@H]1CCS(=O)(=O)C1)C2 1857684970 LXFKCNZLGYKAEJ-LBPRGKRZSA-N 391.515 -0.092 0 50 GBAA CCC(=O)N[C@]1(C)CCOC2(CCN(C(=O)CCS(C)(=O)=O)CC2)[C@H]1O 1704313193 GSZYOUMCNFFCIE-JKSUJKDBSA-N 390.502 -0.152 0 50 GBAA COCC1CCN(c2nccc(N3CCN[C@H]4CS(=O)(=O)C[C@H]43)n2)CC1 77516151 OZXAPMHVIISBMJ-LSDHHAIUSA-N 381.502 -0.085 0 50 GBAA O=S1(=O)CC[C@H]2CN(c3ncnc4c3ncn4C[C@H](O)[C@@H]3CCCO3)C[C@H]21 888097813 POCOLBPILMNKFH-XDQVBPFNSA-N 393.469 -0.011 0 50 GBAA CCS(=O)(=O)N1CCC[C@@]2(C(=O)NCCCn3ccnn3)CCN(C)C[C@H]12 1857706799 RCQWXJXSGWUXBG-DOTOQJQBSA-N 398.533 -0.080 0 50 GBAA Cc1nc(C)n(O)c1C(=O)N[C@H]1CCCN(C(=O)c2cn(C3COC3)nn2)C1 2325828461 HWWXQXCDJZLKAM-LBPRGKRZSA-N 389.416 -0.065 0 50 GBAA CCOC(=O)[C@@H]1CCCN(Cc2c(C(=O)OC)nnn2-c2nonc2N)C1 20500805 NWSHMGANOHGNMM-SECBINFHSA-N 379.377 -0.206 0 50 GBAA Cn1nccc1CCNS(=O)(=O)c1cccc(C(=O)N2CCNCC2)c1 97425132 JPOAJWNHOKYQOJ-UHFFFAOYSA-N 377.470 -0.014 0 50 GBAA CN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCC[C@H]3CO)c2)CC1=O 215297048 VZQWIVXVQQXUAN-AWEZNQCLSA-N 381.454 -0.254 0 50 GBAA CN(C(=O)CSc1ccccc1O)C1CN(C(=O)CN2CC(=O)NC2=O)C1 2325878102 DONKYUKTMBYXTE-UHFFFAOYSA-N 392.437 -0.295 0 50 GBAA O=C(N[C@H]1C[C@H]2C(=O)N[C@@H](CO)C(=O)N2C1)c1ccc(Br)cc1 14752755 OPZIPOUEPDZGOE-SRVKXCTJSA-N 382.214 -0.361 0 50 GBAA CC(C)n1cc(CN2CCN(CC(=O)N(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)cn1 77379484 GCCDPPFOUFCROF-JKSUJKDBSA-N 383.518 -0.165 0 50 GBAA O=C([C@H]1CNC[C@H](C(=O)N2CCN(c3cccnc3)CC2)C1)N1CCOCC1 96138150 FAUXNYDJYYJINT-IAGOWNOFSA-N 387.484 -0.185 0 50 GBAA COCC(=O)N1CCN(C(=O)CCn2nccc2C)[C@@H]2CS(=O)(=O)C[C@@H]21 216935739 NPJSRXLBPCZQKP-KGLIPLIRSA-N 384.458 -0.936 0 50 GBAA C[C@@H]1NC(C(=O)NCCN2CCS(=O)(=O)CC2)=NN(c2ccccc2)C1=O 263839865 RMUINWUNLFKJCJ-ZDUSSCGKSA-N 393.469 -0.829 0 50 GBAA Cc1cnn(CC(=O)N2CCS(=O)(=O)[C@H](CC(=O)NCC(F)(F)F)C2)c1 952883250 VMORVJPQWRXKLE-LLVKDONJSA-N 396.391 -0.114 0 50 GBAA O=C(Cn1cccnc1=O)N1CCCN(c2nccc(N3CC[C@H](O)C3)n2)CC1 1772812978 SNJGXSRONGVQDP-HNNXBMFYSA-N 399.455 -0.657 0 50 GBAA O=C1NC(=O)C([C@@H]2c3cc(Cl)ccc3Oc3[nH]c(=O)[nH]c(=O)c32)C(=O)N1 3013269 GGEVZGGAQHNWQN-ZETCQYMHSA-N 376.712 -0.064 0 50 GBAA CC(C)N1CCC(N2CCN(C(=O)c3cc(=O)[nH]c(O)n3)C[C@H]2CCO)CC1 72419833 WKZLGQVSBFYZCU-OAHLLOKOSA-N 393.488 -0.143 0 50 GBAA COCCN(C)CCN1CC2(CCN(C(=O)[C@@H]3CN(C)C(=O)N3)CC2)OC1=O 77380570 PBWWJSJUUMCZGC-AWEZNQCLSA-N 397.476 -0.598 0 50 GBAA O=C(O)CN1C[C@H]2COC[C@@H]1CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2 2356134474 ONNUVORNGOYIEI-OLZOCXBDSA-N 398.437 -0.136 0 50 GBAA COC(=O)C12CC3(C(=O)OC)CC(C(=O)OC)(CC(C(=O)OC)(C1)C3=O)C2=O 783174 WLHBDEBAVNPAJE-UHFFFAOYSA-N 396.348 -0.637 0 50 GBAA O=C(CC[C@@H]1NC(=O)NC1=O)NCc1cc2n(n1)CCN(C(=O)C1CCC1)C2 426677886 FNTLQMLBACWQJD-AWEZNQCLSA-N 388.428 -0.370 0 50 GBAA Cn1cc(S(=O)(=O)NCc2csc(-c3cnccn3)n2)c(=O)n(C)c1=O 828410780 ARLYLIGAMVWOJS-UHFFFAOYSA-N 394.438 -0.524 0 50 GBAA O=C(Cc1cccnc1)N[C@@H]1CN2CCCC[C@]2(C(=O)NCc2nc(O)n[nH]2)C1 1857683281 UARFCTQCNJCSFT-IFXJQAMLSA-N 399.455 -0.123 0 50 GBAA Cc1c(S(=O)(=O)N2CCC[C@@H](C(=O)NCCN3CCOCC3)C2)cnn1C 20045894 FQKMDFRXYNXZFK-OAHLLOKOSA-N 399.517 -0.422 0 50 GBAA CCn1c(C2CCN(C(=O)[C@H](Cc3c[nH]cn3)NC(C)=O)CC2)n[nH]c1=O 67759003 GZONNQBBBPLUHD-AWEZNQCLSA-N 375.433 -0.232 0 50 GBAA Cn1c(C(=O)N[C@@H]2CN3CCCC[C@@]3(C(=O)NC3CC3)C2)cc(=O)n(C)c1=O 1875244945 CFJPOSJGJNDHLH-DJJJIMSYSA-N 389.456 -0.911 0 50 GBAA O=C(Cn1ncc2ccccc2c1=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 44604765 LRSWDODMLDVIAW-HNNXBMFYSA-N 390.465 -0.272 0 50 GBAA O=C(C[C@H]1C(=O)NCCN1Cc1cccc(F)c1F)NCCN1CCNC1=O 63868175 NWVJOTQOHKMJHL-AWEZNQCLSA-N 395.410 -0.203 0 50 GBAA CCn1c([C@H]2CCCN(C(=O)CN3C(=O)NC(=O)C3(C)C)C2)nn(C)c1=O 67726106 IEMWUYKZWJDGGK-NSHDSACASA-N 378.433 -0.362 0 50 GBAA CC1(CO)CCN(c2nccc(N3CCN[C@H]4CS(=O)(=O)C[C@H]43)n2)CC1 77541909 PUUFIJMBABEWGS-UONOGXRCSA-N 381.502 -0.349 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2ccc3c(=O)n(C)cnc3c2)C[C@H]1O 1704280458 SVYJVSNATFUYJJ-SWLSCSKDSA-N 394.453 -0.742 0 50 GBAA NS(=O)(=O)N1CCN(C[C@]2(O)CCCN(CCc3ccccc3)C2=O)CC1 67880982 HPCAVYKTYDCFIT-GOSISDBHSA-N 396.513 -0.596 0 50 GBAA COC[C@@H](O)C(=O)N1CC[C@H](N(C)c2cc(C3CC3)nc(S(C)(=O)=O)n2)C1 1875330564 TWYDUBBBWCKPPO-GXTWGEPZSA-N 398.485 -0.198 0 50 GBAA CCNC(=O)[C@@H]1C[C@H](NC(=O)Cc2c[nH]c(=O)[nH]c2=O)CN1C1CCCC1 96136735 ZXYVGSPTFXJPSW-JSGCOSHPSA-N 377.445 -0.757 0 50 GBAA CC(=O)O[C@@H]1C(=O)O[C@@H]2[C@@H]1O[C@@H](n1cnc3ncnc(O)c31)[C@@H]2OC(C)=O 253529583 LQPLXQGQINRMSB-AHMQBVQWSA-N 378.297 -0.782 0 50 GBAA CC(=O)NCc1cc(O[C@H]2CCN(CC(=O)N3CCNC(=O)C3)C2)ccn1 886050464 SWFGFSJMWHRCMV-INIZCTEOSA-N 375.429 -0.871 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1ccccc1-c1nn[nH]n1 1704304544 GPZUXTOMFSQICJ-GWCFXTLKSA-N 380.430 -0.497 0 50 GBAA CO[C@@H]1CC[C@H](C(=O)N2CC3(CNC(=O)N3)C2)C[C@H]1NC(=O)c1ccc[nH]1 1875247135 XQHCBMAWTCWQBE-IACUBPJLSA-N 375.429 -0.178 0 50 GBAA CC(=O)N[C@H]1CO[C@@H]2[C@@H](NC(=O)Cc3nn(C)cc3Br)CO[C@H]12 2325865817 RFNDUUFTUFIZOX-CDGCEXEKSA-N 387.234 -0.488 0 50 GBAA CS(=O)(=O)N[C@H]1CS(=O)(=O)C[C@H]1NC(=O)c1cc(-c2ccccc2)[nH]n1 1772808124 ZMNZUEIFQMVAAV-KGLIPLIRSA-N 398.466 -0.479 0 50 GBAA CNS(=O)(=O)CCNC(=O)[C@@H]1CCc2sc(N3CCOCC3)nc2C1 1772811920 BRBXJKJJQXPSJB-LLVKDONJSA-N 388.515 -0.250 0 50 GBAA CCn1cc(S(=O)(=O)N[C@@H]2[C@H]3CC[C@@H]2CN(C(=O)[C@@H]2CCC(=O)N2)C3)cn1 1857681027 ZRLOUNPKQHCAGV-CQJJVWNLSA-N 395.485 -0.303 0 50 GBAA Cc1ccn2c(C(=O)N3C[C@@H]4CN(Cc5cc[nH]n5)C[C@]4(CO)C3)nnc2n1 1857692341 ZVFGPPSFEMEOAO-SCLBCKFNSA-N 382.428 -0.278 0 50 GBAA CCCn1cnnc1CNC(=O)[C@H]1CC[C@@H](O)[C@H](NC(=O)c2cc[nH]n2)C1 1857716798 FIYFBTYJBJKIEC-IACUBPJLSA-N 375.433 -0.013 0 50 GBAA C[C@@H]1CN(C(=O)[C@@]23C[C@@H](O)[C@@H]2C3)CCN1C(=O)C1CC2(C1)CS(=O)(=O)C2 2325878141 GEECFLNRAQJNLH-KEIZMWOVSA-N 382.482 -0.359 0 50 GBAA CN1CCN(C[C@@H]2CN(C(=O)CN(C)Cc3ccncc3)C[C@@H]2CO)CC1 95382383 HVQVKWUJXNIQMO-RTBURBONSA-N 375.517 -0.172 0 50 GBAA CCN1CC[C@H](NC(=O)C[C@@H]2CN(Cc3nnn(C)n3)C3(CCC3)CO2)C1=O 2325785174 HHLUIURAQCMPNG-KGLIPLIRSA-N 391.476 -0.539 0 50 GBAA O=C(CN1CCN(S(=O)(=O)N2CCOCC2)CC1)Nc1ccc(F)cc1 36044342 YOVHJVBCLUSLCU-UHFFFAOYSA-N 386.449 -0.041 0 50 GBAA CN1CCN(C(=O)[C@@H]2CN(Cc3nccn3C)C[C@H]2c2cnn(C)c2)CC1=O 888103544 LRZUUHCTSBHAMS-JKSUJKDBSA-N 385.472 -0.330 0 50 GBAA CN(C)S(=O)(=O)C[C@H]1CN(C(=O)c2cn(-c3ccccc3)nn2)C[C@@H]1O 1615958609 CCIFZLTZDWFDJU-DOMZBBRYSA-N 379.442 -0.408 0 50 GBAA C[C@H](CN(C)C(=O)CSc1nncs1)NC(=O)[C@@H]1OCCN(C)C1=O 1875345801 JIOSLKONNVGPEO-KOLCDFICSA-N 387.487 -0.550 0 50 GBAA COc1cccc(COCC(=O)N2CC3(C2)[C@H](C(N)=O)CCS3(=O)=O)c1 1875396083 VGUNWHIKOKZZOE-AWEZNQCLSA-N 382.438 -0.287 0 50 GBAA Cc1nc(-c2cccnc2)ncc1C(=O)N[C@@H]1C[C@H](C(=O)NCCO)C[C@H]1O 2356134252 GJWCHOVEHTVCHX-NUEKZKHPSA-N 385.424 -0.175 0 50 GBAA CN(C)S(=O)(=O)CCCN1CCn2nc([C@H](O)c3nccn3C)cc2C1 220329729 JSNIDKGWTKUBJI-HNNXBMFYSA-N 382.490 -0.205 0 50 GBAA CN(C)S(=O)(=O)CCCN1C[C@H]2CN(Cc3nccn3C)C[C@]2(CO)C1 1772805819 TTZSOYBKFPRZRT-RDJZCZTQSA-N 385.534 -0.572 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2cc(=O)n(C)c3ccccc23)C[C@H]1O 1857719079 CDRAUPKTUDYQDJ-BLLLJJGKSA-N 393.465 -0.137 0 50 GBAA CCOC(=O)[C@H]1CCCCN1C(=O)CCn1nnnc1CN1CCOCC1 20776393 GGKIFASOHOXKTA-CQSZACIVSA-N 380.449 -0.160 0 50 GBAA CC(=O)N[C@@H]1[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](CO)[C@H](O)[C@H]1O 36532630 QCTHLCFVVACBSA-NBZXXOOGSA-N 379.365 -0.576 0 50 GBAA biogenic,in-vitro O=C(CCc1cc2n(n1)CCCNC2)N1CCCN([C@H]2COC[C@@H]2O)CC1 72422872 WGQMZOAJDYPIHP-ROUUACIJSA-N 377.489 -0.397 0 50 GBAA O=C(CN1C(=O)COc2cccnc21)N1CCC[C@@H](C(=O)N2CCOCC2)C1 95526089 NGXRWTRSMPSARM-CQSZACIVSA-N 388.424 -0.096 0 50 GBAA Cn1cnc2c1c(=O)n(CC(=O)NCc1ccnc(-n3ccnc3)c1)c(=O)n2C 194654270 AANYBGWKEBERHG-UHFFFAOYSA-N 394.395 -0.669 0 50 GBAA Cc1nc(CNC(=O)Cn2nnnc2[C@@H](c2ccccc2)N2CCOCC2)n[nH]1 426512133 MJEOKFPEZVRJBK-QGZVFWFLSA-N 397.443 -0.162 0 50 GBAA CS(=O)(=O)N1CCN(C(=O)CCc2ccncc2)[C@H]2CS(=O)(=O)C[C@H]21 77358148 SVVUOEYDDOFDKQ-UONOGXRCSA-N 387.483 -0.716 0 50 GBAA CN1C[C@@H](C(=O)NCc2c3c(c(O)c4c2OCO4)C(=O)N(C)CC3)CC1=O 823755633 VUISKCYKDQEPOR-VIFPVBQESA-N 375.381 -0.157 0 50 GBAA biogenic Cc1nonc1OCCNC(=O)[C@@H]1C[C@H](O)[C@@H](NC(=O)c2cscn2)C1 1875247095 XJKXTNJLWOIUBF-NHCYSSNCSA-N 381.414 -0.101 0 50 GBAA O=C(NCCCn1cccn1)[C@@H]1C[C@@H](O)[C@H](NC(=O)C2(CO)CCOCC2)C1 2100483247 FPVLDDRXNLVOTH-ARFHVFGLSA-N 394.472 -0.566 0 50 GBAA Cn1nccc1C(=O)N[C@H]1CC[C@H](C(=O)NC2CCS(=O)(=O)CC2)C[C@@H]1O 2100555624 ZIKGWPDZDBPGQT-WHOFXGATSA-N 398.485 -0.627 0 50 GBAA Cc1c(Br)cc(C(=O)N2CCN3C(=O)NC(=O)[C@H]3C2)c(=O)n1C 333030220 LYOKGRHLMJRMRM-SNVBAGLBSA-N 383.202 -0.168 0 50 GBAA CCn1ncnc1CN1C[C@@H]2CN(c3nc(N)nc4[nH]cnc34)C[C@]2(CO)C1 1775980662 GOLADCCOBUZIGD-DIFFPNOSSA-N 384.448 -0.523 0 50 GBAA CN(C)CC(=O)N[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)Nc3ccccc3)C[C@@H]12 1857705904 ZYXDLNZADUVJJI-ZNMIVQPWSA-N 380.470 -0.006 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1CN(C2CCN(C(=O)c3cnccn3)CC2)C[C@H]1O 1857717519 WZYRHGNDJIHZJR-XJKSGUPXSA-N 397.501 -0.735 0 50 GBAA CN(C)C[C@@H]1OCCN(C(=O)c2cn(C)c(=O)nc2O)[C@H]1c1cnn(C)c1 1857735971 KHZNIMHVCZQSEB-KBPBESRZSA-N 376.417 -0.637 0 50 GBAA Nc1nnc(CCCNC(=O)[C@H]2CNC[C@H](C(=O)N3CCOCC3)C2)s1 91657104 IPNAHEYCJDRKHJ-VXGBXAGGSA-N 382.490 -0.746 0 50 GBAA CN1C(=O)COc2ccc(NC(=O)N3CCN[C@H]4CS(=O)(=O)C[C@H]43)cc21 534645495 XKFSPPXSRTWSQH-WCQYABFASA-N 380.426 -0.356 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)Cn1ncc2ccccc2c1=O 1704337350 VHAUOVDXHIJNTA-ZFWWWQNUSA-N 394.453 -0.581 0 50 GBAA Nc1cccc(C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2NC(=O)Cc2ccccc2)n1 1800410125 OKCWITOZQYCMBC-LSDHHAIUSA-N 388.449 -0.082 0 50 GBAA C[C@@H](C(=O)NC1CC1)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1 265979083 AWNAJKPUNPAEHI-NSHDSACASA-N 393.469 -0.170 0 50 GBAA Cc1c2ccc(=O)cc-2oc(O)c1CCC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1O 334157944 ZYNBCNSONYXYBT-KGLIPLIRSA-N 381.406 -0.035 0 50 GBAA CC(=O)N1CCOc2ccc(S(=O)(=O)N3C[C@H]4CNC[C@]4(CO)C3)cc21 1772700498 FTGXIPRBWMOYGE-CXAGYDPISA-N 381.454 -0.366 0 50 GBAA CN(C)S(=O)(=O)c1ccc(CNC(=O)[C@@H]2CCCN(CC(N)=O)C2)cc1 91364638 XGCFCLDCQODSGP-CQSZACIVSA-N 382.486 -0.250 0 50 GBAA C[C@H](Cn1cncn1)NC(=O)c1cccc(S(=O)(=O)N2CCNCC2)c1 95369815 GRGWBPOZYALJCT-CYBMUJFWSA-N 378.458 -0.310 0 50 GBAA Cn1cc([C@H]2CN(S(=O)(=O)c3cccc(S(N)(=O)=O)c3)CCO2)cn1 328613892 UPQHNQYFDHLHNJ-CQSZACIVSA-N 386.455 -0.170 0 50 GBAA Cc1n[nH]c(C2CCN(C(=O)[C@H]3CNC[C@@H](C(=O)N4CCOCC4)C3)CC2)n1 96165966 AYEJIKBMNSBQJG-CVEARBPZSA-N 390.488 -0.096 0 50 GBAA COCCN(C)CCN1CC2(CCN(C(=O)[C@@H]3[C@H]4CNC[C@H]43)CC2)OC1=O 102141147 HCOXRPPCCPQFQS-ZSHCYNCHSA-N 380.489 -0.157 0 50 GBAA Cn1nc2n(c1=O)C[C@H](C(=O)N1CCC(CO)(CN3CCCC3)CC1)CC2 223907837 KWXQOWQICAZCPA-OAHLLOKOSA-N 377.489 -0.159 0 50 GBAA CS(=O)(=O)N(CC(=O)O)C[C@H]1CN(C(=O)c2n[nH]c3ccccc23)CCO1 328608413 YXYHPVAWDHZEPF-LLVKDONJSA-N 396.425 -0.250 0 50 GBAA Cc1nc(C)n(O)c1C(=O)N[C@@H]1CCCN(C(=O)c2cn(C3COC3)nn2)C1 2325828460 HWWXQXCDJZLKAM-GFCCVEGCSA-N 389.416 -0.065 0 50 GBAA CS(=O)(=O)N1C[C@@H]2CN(CC(=O)NCc3ccccc3)C[C@]2(C(=O)O)C1 1565505882 KJFRJVKFQRTEBS-YOEHRIQHSA-N 381.454 -0.419 0 50 GBAA Cn1cc(S(=O)(=O)N[C@@H]2CN3CCCC[C@]3(C(=O)N3CCOCC3)C2)cn1 1857684149 ARXXCPVESMVQGD-WMLDXEAASA-N 397.501 -0.446 0 50 GBAA CO[C@@H]1CC[C@H](C(=O)NCCc2nncn2C)C[C@H]1NC(=O)c1nccn1C 2356151336 DQVQMNOMVKFMDV-BFHYXJOUSA-N 389.460 -0.179 0 50 GBAA Cc1nc[nH]c1CN1CCN(C(=O)c2ccc(=O)[nH]c2)[C@H]2CS(=O)(=O)C[C@H]21 77321403 NUHLGOHZCVEBFT-CABCVRRESA-N 391.453 -0.470 0 50 GBAA CC[C@H]1[C@@H](C(=O)OC)C[C@H]2CN(C(=O)Cn3cc(C)c(O)nc3=O)CC(=O)N21 1857729876 VEROXOFSVCYFOV-AVGNSLFASA-N 392.412 -0.732 0 50 GBAA CC(=O)O[C@@H]1CO[C@H](n2ncc(=O)[nH]c2=S)[C@H](OC(C)=O)[C@@H]1OC(C)=O 6143106 WWNGRXMBPRJWRM-JHEVNIALSA-N 387.370 -0.375 0 50 GBAA biogenic COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H](C(=O)OC)S(=O)(=O)CS1(=O)=O 239339143 LTCSYAOAYYRGCB-ZSBIGDGJSA-N 376.408 -0.346 0 50 GBAA Cn1cc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)c(=O)n(C)c1=O 275005435 OTYZCVVATVXPCR-GFCCVEGCSA-N 379.394 -0.716 0 50 GBAA CN(C)[C@@H]1CS(=O)(=O)[C@H]2CN(Cc3cnc(N4CCOCC4)nc3)C[C@@H]12 1857708237 WZIZDJFPOXDISG-XHSDSOJGSA-N 381.502 -0.528 0 50 GBAA CS(=O)(=O)N1CCC[C@H]1C(=O)NC[C@H]1CC[C@@H](NC(=O)[C@H]2CCCO2)C1 2325876763 ANWSLKIDJZLKOA-LJISPDSOSA-N 387.502 -0.010 0 50 GBAA Cn1cc(S(=O)(=O)N(Cc2ccccn2)C[C@H]2CCCO2)c(=O)n(C)c1=O 19714039 ZZLXKSLEKBMUQE-CQSZACIVSA-N 394.453 -0.151 0 50 GBAA CCN1CCN(C(=O)c2cnc3sccn3c2=O)[C@H]2CS(=O)(=O)C[C@H]21 77287149 KAXUBNRYLRWXPU-NEPJUHHUSA-N 382.467 -0.301 0 50 GBAA CS(=O)(=O)N1CCN(C(=O)CCc2cccnc2)[C@H]2CS(=O)(=O)C[C@H]21 77376140 UWZLKCBLDCQILD-UONOGXRCSA-N 387.483 -0.716 0 50 GBAA COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)[C@@H]1CNC(=O)C1)CC2 95511094 YIPGBNNDQSLSIU-LBPRGKRZSA-N 375.429 -0.605 0 50 GBAA COc1ccnc(N2CCC3(CC2)CN(C(=O)[C@H]2CCC(=O)N2)CCO3)n1 952990117 VUABZWWICSSLSJ-CYBMUJFWSA-N 375.429 -0.038 0 50 GBAA Cc1cccn2c(CC(=O)N3C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C3)cnc12 1857723795 XHHHBCBCOMAUFI-DZGCQCFKSA-N 380.470 -0.104 0 50 GBAA Cc1nn(C)c(C)c1S(=O)(=O)NC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O 408487250 LFYQWHYNHUQVLB-AAXDQBDMSA-N 396.425 -0.996 0 50 GBAA O=C1CN(C(=O)[C@@H]2C[C@@H](O)[C@H](NC(=O)Cc3ccc(O)c(F)c3)C2)CCN1 2100545593 YGIJMLROZXUECR-NJZAAPMLSA-N 379.388 -0.712 0 50 GBAA Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O 14806687 WHSIXKUPQCKWBY-LEIICMHDSA-N 392.153 -0.770 0 50 GBAA in-vitro CN(C)CCN1C[C@@]2(CCCN(C(=O)Cc3cc(=O)[nH]nc3O)C2)CCC1=O 91894026 SXFITTKCQHFJME-IBGZPJMESA-N 391.472 -0.189 0 50 GBAA COCC(=O)N1CCN(Cc2nc(-c3ccco3)no2)[C@H]2CS(=O)(=O)C[C@H]21 95509741 KZLYROLGNTYGHK-NWDGAFQWSA-N 396.425 -0.214 0 50 GBAA CN1C(=O)N(C)C2(CCN(C(=O)NCCSc3nncn3C)CC2)C1=O 426628334 SXJWJEQSMXBTNC-UHFFFAOYSA-N 381.462 -0.025 0 50 GBAA O=C(c1cccnc1O)N1CCN(c2ncccn2)[C@H]2CS(=O)(=O)C[C@H]21 1565512211 VSNCMYOFJJHFHH-OLZOCXBDSA-N 375.410 -0.295 0 50 GBAA O=C(c1n[nH]c2c1COCC2)N1CCC[C@](O)(CN2CCS(=O)(=O)CC2)C1 1857713934 XYVHHDHQPBASLY-KRWDZBQOSA-N 398.485 -0.820 0 50 GBAA CN(C)[C@H]1CCN(CCN2CC3(CCN(C(=O)C4(N)CC4)CC3)OC2=O)C1 77319623 ULRKHZYJUKCQEG-HNNXBMFYSA-N 379.505 -0.073 0 50 GBAA O=C(O)CC[C@@H]1CN(Cc2cc(=O)n3ncnc3[nH]2)CC[C@@H]1N1CCOCC1 102685731 CZBUSADLQLECRU-HIFRSBDPSA-N 390.444 -0.195 0 50 GBAA Cc1ccc(F)c(C(=O)N[C@@H]2CN(C(=O)[C@@H]3CC(=O)N[C@H](C)C3)C[C@H]2O)n1 2325878122 FHCABUDPDLTZAZ-ZMJPVWNMSA-N 378.404 -0.255 0 50 GBAA C[C@H](C(=O)N(C)C)S(=O)(=O)N1CCNC(=O)[C@@H]1Cc1nc2ccccc2o1 225548765 YHTZMRUNZIMPFP-YPMHNXCESA-N 394.453 -0.023 0 50 GBAA O=C1CN(C(=O)CN2CCC[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)CCN1 373860051 QOOPOCNKDIUIBT-QAPCUYQASA-N 384.436 -0.406 0 50 GBAA C[C@H]1OCC[C@]1(O)Cn1cnc2c(N3CC[C@@H]4OCC(=O)N[C@H]4C3)ncnc21 888097097 AKOKEWXLTVXYRR-OXRQTFEDSA-N 388.428 -0.540 0 50 GBAA Cn1cc(S(=O)(=O)N2CCC[C@@H](OCc3ccccn3)C2)c(=O)n(C)c1=O 952972102 WJDCIBUTZUJUHX-CQSZACIVSA-N 394.453 -0.151 0 50 GBAA C[C@@H](C(=O)OCC(=O)N1CCCC[C@H]1C(N)=O)S(=O)(=O)C1CCOCC1 1319314632 UKLAWLTVEGTAIV-AAEUAGOBSA-N 390.458 -0.622 0 50 GBAA NC(=O)NCC(=O)N[C@@H]1[C@H]2CC[C@@H]1CN(C(=O)c1ccccc1-n1cncn1)C2 1857688612 SOBCWAWYFFZYSO-LAQFHYBYSA-N 397.439 -0.098 0 50 GBAA Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(C)CC2)cc1 23119718 JTEZLGKFPYSWDE-QGZVFWFLSA-N 387.484 -0.102 0 50 GBAA CS(=O)(=O)N1C[C@H]2CN(C(=O)c3ccc4c(c3)OCO4)C[C@@]2(C(=O)O)C1 96180676 ZTZNDMDSTVJYHY-BDJLRTHQSA-N 382.394 -0.167 0 50 GBAA CN(C)C(=O)NCC(=O)N1CCOC2(CCN(C(=O)[C@H]3CCOC3)CC2)C1 827869412 XSOSNGNMMITHAH-AWEZNQCLSA-N 382.461 -0.486 0 50 GBAA Cn1cc(C(=O)N2CCCN(CC(=O)NC[C@H]3CCCO3)CC2)ccc1=O 1772711193 FXPGDLUYSRNGGK-MRXNPFEDSA-N 376.457 -0.172 0 50 GBAA CCOC(=O)N1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1 1128142 PLCXLOMHDGEWOS-UHFFFAOYSA-N 377.444 -0.203 0 50 GBAA O=C(C[C@@H]1COCCN1C(=O)C1CC2(C1)NC(=O)NC2=O)NC1CC=CC1 72417938 PWODFVJMMZPWJK-NOBQPIJMSA-N 376.413 -0.573 0 50 GBAA O=C(NCc1cc2n(n1)CCCNC2)[C@H]1Cc2ccccc2S(=O)(=O)N1 82096634 FIVMIYIGAVTZMT-OAHLLOKOSA-N 375.454 -0.104 0 50 GBAA CCNC(=O)[C@@H]1C[C@@H](NC(=O)Cn2nc(C)cc2N)CN1C1CCOCC1 95504133 YYQPLLVYRJZRGJ-HIFRSBDPSA-N 378.477 -0.352 0 50 GBAA CCN(CC)C(=O)[C@@H]1C[C@H](NC(=O)Cn2ccc(C)n2)CN1C(=O)COC 96136070 JKXFCIDOUVSZCE-GJZGRUSLSA-N 379.461 -0.208 0 50 GBAA COc1ccc(C(=O)N2CCN(S(C)(=O)=O)[C@H]3CS(=O)(=O)C[C@H]32)o1 247558982 YFMVBJTVXJGPRB-ZJUUUORDSA-N 378.428 -0.829 0 50 GBAA Cc1ccc(=O)n(CC(=O)N[C@H]2CCN(Cc3c(C)noc3C)C[C@@H]2O)n1 1565512359 XSFAICOHGSWDJK-HOTGVXAUSA-N 375.429 -0.092 0 50 GBAA Cc1c[nH]c(CNC(=O)[C@@H]2CC(=O)N(CCN3CCOCC3)C2)c(C)c1=O 1456424269 SSPQRTLYOVYSLT-OAHLLOKOSA-N 376.457 -0.211 0 50 GBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)c1ccccc1-n1cnnc1 1704339206 OUHOMIITIQNENY-GXTWGEPZSA-N 379.442 -0.097 0 50 GBAA Cc1noc(C)c1C(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1nccn1C 1772806641 DDXBKTPNKAWILR-GHMZBOCLSA-N 381.414 -0.650 0 50 GBAA Cn1c(N2CC[C@@H](NC(=O)Cc3cnn4ccccc34)C2)cc(=O)n(C)c1=O 1857532701 KAQZFRXUJGUUSY-CQSZACIVSA-N 382.424 -0.331 0 50 GBAA CCOC(=O)N1CCN(C[C@]2(O)CCCN(C(=O)c3c[nH]c(=O)cn3)C2)CC1 1857718422 ISNCHFGKSCKHOL-GOSISDBHSA-N 393.444 -0.489 0 50 GBAA Cc1cc(C)n(CC(=O)N[C@@H]2C[C@H](C(=O)N3CCCNC(=O)C3)C[C@H]2O)n1 1875244256 OUDZJNGWVBZDCB-RRFJBIMHSA-N 377.445 -0.896 0 50 GBAA CCn1c([C@H]2CCCN(C(=O)c3cc(N)[nH]n3)C2)nn(CCN(C)C)c1=O 67726628 DKCAXZOWJDPIBW-LBPRGKRZSA-N 376.465 -0.049 0 50 GBAA CCn1cc([C@H]2OCCC[C@@H]2NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cn1 328622185 IFRHURMLYPPJHA-GXTWGEPZSA-N 397.457 -0.501 0 50 GBAA C[C@H]1CN(C(=O)[C@@H](C)S(C)(=O)=O)C[C@@H](C)N1C(=O)[C@@H](C)S(C)(=O)=O 408282420 WOGUEZNHRRQLOP-WRWGMCAJSA-N 382.504 -0.700 0 50 GBAA C[C@@H](O)C(=O)N1CCN(CC2(CN3CCN(C(=O)[C@@H](C)O)CC3)CCC2)CC1 328596237 YIHCWBDLOUEPEY-IAGOWNOFSA-N 396.532 -0.793 0 50 GBAA O=S1(=O)CC[C@H]2CN(c3ncnc4c3ncn4C3CC(CO)(CO)C3)C[C@H]21 888097648 LYCCOKPYGPFWMT-WCQYABFASA-N 393.469 -0.245 0 50 GBAA CCCn1cnnc1CNC(=O)[C@]12COC[C@H]1CN(c1ncc(C)c(=N)[nH]1)C2 1857702903 HXQQXMCHFCSNIC-FZKQIMNGSA-N 386.460 -0.032 0 50 GBAA Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NC[C@@H](c1ccccc1)N1CCOCC1 19933364 OXFDNXLOTSDTAL-AWEZNQCLSA-N 394.453 -0.277 0 50 GBAA COc1cccc(CN2CCC[C@@](O)(CN3CCNC(=O)C3)C2=O)c1OC 67983111 CZIACFCITFOXAU-LJQANCHMSA-N 377.441 -0.011 0 50 GBAA O=C1CC[C@H](C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)NC(=O)N1 97156149 WGMPZMPWBNHAIV-LLVKDONJSA-N 388.833 -0.277 0 50 GBAA OC[C@@]12CN(Cc3cnc(N4CCOCC4)nc3)C[C@H]1CN(Cc1cc[nH]n1)C2 1772712400 MBHKVINBXKWZDN-PXNSSMCTSA-N 399.499 -0.037 0 50 GBAA Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccco3)CC2)c(=O)n(C)c1=O 952972394 CNHRJQVCOSSMDS-UHFFFAOYSA-N 396.425 -0.786 0 50 GBAA C[C@@H]1CN(C(=O)C(=O)NCC[C@@](O)(c2nccn2C)C(F)(F)F)CCO1 253407802 LGRHSEZVWCERLE-QMTHXVAHSA-N 378.351 -0.076 0 50 GBAA Cc1cc(CC(=O)N[C@@H]2CS(=O)(=O)[C@H]3CN(C(=O)NC(C)C)C[C@@H]23)on1 1857693139 JRZHMGFDLGNYMX-MJBXVCDLSA-N 384.458 -0.143 0 50 GBAA O=C1CN(CC(=O)N[C@@H]2CC[C@H](NC(=O)CC34CCCN3CCC4)C2)C(=O)N1 2325878382 NLBFEYRGOMTHFP-UONOGXRCSA-N 391.472 -0.290 0 50 GBAA Cn1nc(C2CCN(C(=O)[C@H]3CC(=O)NC(=O)N3)CC2)n(-c2ccccc2)c1=O 67458207 MMIGPGUDCPNRKZ-CQSZACIVSA-N 398.423 -0.125 0 50 GBAA CCN1CCN(C(=O)c2nc3ccccc3[nH]c2=O)[C@H]2CS(=O)(=O)C[C@H]21 77553754 MOQFZRYMLCMDDM-KGLIPLIRSA-N 376.438 -0.134 0 50 GBAA Cn1ncnc1CCNC(=O)Cn1nnnc1CN1CCc2ccccc2C1 95508048 PIYTZSKVELAYOC-UHFFFAOYSA-N 381.444 -0.281 0 50 GBAA CS(C)(=O)=NS(=O)(=O)N1CCN(C(=O)c2ccc(C(=O)O)cn2)CC1 888096908 QJNAYBKELZXWLR-UHFFFAOYSA-N 390.443 -0.490 0 50 GBAA CNC(=O)c1cc(S(=O)(=O)N2CC[C@@]3(CNC(=O)CO3)C2)ccc1OC 1772812772 OXNNRFBSVIVNIS-MRXNPFEDSA-N 383.426 -0.666 0 50 GBAA Cn1ncnc1CCNC(=O)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCNC2 1857689544 SAOAFQXKVVDORT-JTDSTZFVSA-N 376.505 -0.046 0 50 GBAA CN(C)C[C@@H]1OCCN(C(=O)CN2CCCN(C)CC2)[C@H]1c1cnn(C)c1 1875250955 GEXPKXBTWORCFN-HKUYNNGSSA-N 378.521 -0.112 0 50 GBAA Cn1cc(S(=O)(=O)N2CCn3nc(C(C)(C)C)cc3C2)c(=O)n(C)c1=O 921706245 VVSAFPAKKMQTNI-UHFFFAOYSA-N 381.458 -0.218 0 50 GBAA Nc1ncnc2c1c(I)cn2[C@@H]1C[C@H](N)[C@@H](O)[C@H]1O 3827162 NSXJHIFQIZKLGF-LWIVVEGESA-N 375.170 -0.388 0 50 GBAA investigational O=C(Cn1nnnc1CN1CCOCC1)NCCc1nc2c(s1)CCC2 95506016 DOFMKBMCCYPSHM-UHFFFAOYSA-N 377.474 -0.191 0 50 GBAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3ccn(C)n3)[C@@H]2SC1 17077699 CAUZEDJMVXRSAE-HZMBPMFUSA-N 380.382 -0.665 0 50 GBAA CCS(=O)(=O)N1CCN(C(=O)[C@H]2OCC(=O)N[C@@H]2c2ccccc2)CC1 1529125977 HBALTZALIKMGSR-CVEARBPZSA-N 381.454 -0.263 0 50 GBAA Cc1nc(CCC(=O)N2CCN(C(=O)N(C)C)[C@H]3CS(=O)(=O)C[C@H]32)n[nH]1 211928253 AOZVXBNNZAVNCE-NEPJUHHUSA-N 384.462 -0.963 0 50 GBAA CNC(=O)C[C@]1(O)CCCN(c2ncnc3c2ncn3CC2(CO)COC2)C1 888098070 YVDBZKQATHMQMJ-GOSISDBHSA-N 390.444 -0.697 0 50 GBAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3cnn(C)c3)[C@@H]2SC1 13640336 GPRUKQBORSAWMP-YGRLFVJLSA-N 380.382 -0.665 0 50 GBAA O=C(C[C@@H]1C(=O)NCCN1Cc1cccc(F)c1F)NCCN1CCNC1=O 63868178 NWVJOTQOHKMJHL-CQSZACIVSA-N 395.410 -0.203 0 50 GBAA CCn1c(C2CCN(C(=O)CCn3ccc(=O)[nH]c3=O)CC2)nn(C)c1=O 67714328 ORDDZEWUJIVLSQ-UHFFFAOYSA-N 376.417 -0.752 0 50 GBAA CCn1c([C@H]2CCCN(C(=O)c3c[nH]c(=O)cn3)C2)nn(CCN(C)C)c1=O 67724832 VRSYQWSLYDATBC-ZDUSSCGKSA-N 389.460 -0.271 0 50 GBAA Cn1nnnc1SCC(=O)N[C@@H]1CCN(C(=O)c2ccccc2)C[C@H]1O 426548852 RVNRLWZBWFWLMD-CHWSQXEVSA-N 376.442 -0.306 0 50 GBAA CN=c1nc(C(=O)N2CCCC2)c2c([nH]1)CCN(c1nc(C(=O)O)nn1C)C2 1857679638 OOOVKCPKKHXHHO-UHFFFAOYSA-N 386.416 -0.434 0 50 GBAA CCN(CC)C(=O)[C@@H]1C[C@H](NC(=O)c2cc(C)nn2C)CN1C(=O)COC 96163063 FDDIAPVTBYEUFT-ZFWWWQNUSA-N 379.461 -0.057 0 50 GBAA Cc1c(C(=O)NCc2cn(CC(=O)O)nn2)nnn1-c1ccc2c(c1)OCCO2 262695089 DJNKVFNOJWRHEX-UHFFFAOYSA-N 399.367 -0.047 0 50 GBAA CCNC(=O)[C@H]1CCN(S(=O)(=O)c2ccc3nc(O)n(C)c(=O)c3c2)C1 952991149 PKAWVWZHTBHVQG-JTQLQIEISA-N 380.426 -0.214 0 50 GBAA CCCO[C@@H]1CC[C@H](C(=O)N2CCOCC2)C[C@H]1NC(=O)Cn1cnnn1 1857734120 KLECIKBZRJXLOE-RRFJBIMHSA-N 380.449 -0.388 0 50 GBAA COc1ccc([C@H]2[C@H](CO)OCCN2C(=O)c2nc(=O)n(C)[nH]2)cc1OC 2100554877 FISQIFFWGOJAGY-KBPBESRZSA-N 378.385 -0.300 0 50 GBAA